Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385086/Gau-28790.inp" -scrdir="/scratch/webmo-1704971/385086/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28791. 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). 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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 15-May-2026 ****************************************** %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; ------------------------------------------ C19H18O3 double-aldol condensation product ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 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 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 O 19 B23 18 A22 17 D21 0 C 24 B24 19 A23 18 D22 0 H 25 B25 24 A24 19 D23 0 H 25 B26 24 A25 19 D24 0 H 25 B27 24 A26 19 D25 0 H 18 B28 17 A27 16 D26 0 H 17 B29 16 A28 21 D27 0 H 15 B30 14 A29 13 D28 0 H 14 B31 13 A30 12 D29 0 O 13 B32 12 A31 11 D30 0 H 12 B33 11 A32 6 D31 0 H 11 B34 6 A33 5 D32 0 H 5 B35 4 A34 3 D33 0 H 4 B36 3 A35 8 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.309 B12 1.54 B13 1.54 B14 1.309 B15 1.54 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.4245 B21 1.09 B22 1.09 B23 1.5 B24 1.5 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.09 B31 1.09 B32 1.275 B33 1.09 B34 1.09 B35 1.09 B36 1.09 B37 1.09 B38 1.09 B39 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 109.47122 A25 109.47122 A26 109.47122 A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. A33 120. A34 120. A35 120. A36 109.47122 A37 109.47122 A38 109.47122 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 -180. D9 -180. D10 -180. D11 180. D12 -180. D13 180. D14 180. D15 180. D16 0. D17 0. D18 0. D19 180. D20 -180. D21 180. D22 0. D23 180. D24 -60. D25 60. D26 180. D27 -180. D28 0. D29 0. D30 0. D31 0. D32 0. D33 180. D34 -180. D35 180. D36 -60. D37 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,38) 1.09 estimate D2E/DX2 ! ! R3 R(1,39) 1.09 estimate D2E/DX2 ! ! R4 R(1,40) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,37) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,36) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.309 estimate D2E/DX2 ! ! R18 R(11,35) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.54 estimate D2E/DX2 ! ! R20 R(12,34) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.54 estimate D2E/DX2 ! ! R22 R(13,33) 1.275 estimate D2E/DX2 ! ! R23 R(14,15) 1.309 estimate D2E/DX2 ! ! R24 R(14,32) 1.09 estimate D2E/DX2 ! ! R25 R(15,16) 1.54 estimate D2E/DX2 ! ! R26 R(15,31) 1.09 estimate D2E/DX2 ! ! R27 R(16,17) 1.4245 estimate D2E/DX2 ! ! R28 R(16,21) 1.4245 estimate D2E/DX2 ! ! R29 R(17,18) 1.4245 estimate D2E/DX2 ! ! R30 R(17,30) 1.09 estimate D2E/DX2 ! ! R31 R(18,19) 1.4245 estimate D2E/DX2 ! ! R32 R(18,29) 1.09 estimate D2E/DX2 ! ! R33 R(19,20) 1.4245 estimate D2E/DX2 ! ! R34 R(19,24) 1.5 estimate D2E/DX2 ! ! R35 R(20,21) 1.4245 estimate D2E/DX2 ! ! R36 R(20,23) 1.09 estimate D2E/DX2 ! ! R37 R(21,22) 1.09 estimate D2E/DX2 ! ! R38 R(24,25) 1.5 estimate D2E/DX2 ! ! R39 R(25,26) 1.09 estimate D2E/DX2 ! ! R40 R(25,27) 1.09 estimate D2E/DX2 ! ! R41 R(25,28) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,38) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,39) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,40) 109.4712 estimate D2E/DX2 ! ! A4 A(38,1,39) 109.4712 estimate D2E/DX2 ! ! A5 A(38,1,40) 109.4712 estimate D2E/DX2 ! ! A6 A(39,1,40) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,37) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,37) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,36) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,36) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(6,11,35) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,35) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,34) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,34) 120.0 estimate D2E/DX2 ! ! A32 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A33 A(12,13,33) 120.0 estimate D2E/DX2 ! ! A34 A(14,13,33) 120.0 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A36 A(13,14,32) 120.0 estimate D2E/DX2 ! ! A37 A(15,14,32) 120.0 estimate D2E/DX2 ! ! A38 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A39 A(14,15,31) 120.0 estimate D2E/DX2 ! ! A40 A(16,15,31) 120.0 estimate D2E/DX2 ! ! A41 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A42 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A43 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A44 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A45 A(16,17,30) 120.0 estimate D2E/DX2 ! ! A46 A(18,17,30) 120.0 estimate D2E/DX2 ! ! A47 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A48 A(17,18,29) 120.0 estimate D2E/DX2 ! ! A49 A(19,18,29) 120.0 estimate D2E/DX2 ! ! A50 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A51 A(18,19,24) 120.0 estimate D2E/DX2 ! ! A52 A(20,19,24) 120.0 estimate D2E/DX2 ! ! A53 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A54 A(19,20,23) 120.0 estimate D2E/DX2 ! ! A55 A(21,20,23) 120.0 estimate D2E/DX2 ! ! A56 A(16,21,20) 120.0 estimate D2E/DX2 ! ! A57 A(16,21,22) 120.0 estimate D2E/DX2 ! ! A58 A(20,21,22) 120.0 estimate D2E/DX2 ! ! A59 A(19,24,25) 120.0 estimate D2E/DX2 ! ! A60 A(24,25,26) 109.4712 estimate D2E/DX2 ! ! A61 A(24,25,27) 109.4712 estimate D2E/DX2 ! ! A62 A(24,25,28) 109.4712 estimate D2E/DX2 ! ! A63 A(26,25,27) 109.4712 estimate D2E/DX2 ! ! A64 A(26,25,28) 109.4712 estimate D2E/DX2 ! ! A65 A(27,25,28) 109.4712 estimate D2E/DX2 ! ! D1 D(38,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(39,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(40,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,37) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,37) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,36) 180.0 estimate D2E/DX2 ! ! D16 D(37,4,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(37,4,5,36) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -180.0 estimate D2E/DX2 ! ! D20 D(36,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(36,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) -180.0 estimate D2E/DX2 ! ! D27 D(5,6,11,35) 0.0 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(7,6,11,35) 180.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,11,12,13) -180.0 estimate D2E/DX2 ! ! D35 D(6,11,12,34) 0.0 estimate D2E/DX2 ! ! D36 D(35,11,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(35,11,12,34) -180.0 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D39 D(11,12,13,33) 0.0 estimate D2E/DX2 ! ! D40 D(34,12,13,14) 0.0 estimate D2E/DX2 ! ! D41 D(34,12,13,33) 180.0 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D43 D(12,13,14,32) 0.0 estimate D2E/DX2 ! ! D44 D(33,13,14,15) 0.0 estimate D2E/DX2 ! ! D45 D(33,13,14,32) -180.0 estimate D2E/DX2 ! ! D46 D(13,14,15,16) 180.0 estimate D2E/DX2 ! ! D47 D(13,14,15,31) 0.0 estimate D2E/DX2 ! ! D48 D(32,14,15,16) 0.0 estimate D2E/DX2 ! ! D49 D(32,14,15,31) 180.0 estimate D2E/DX2 ! ! D50 D(14,15,16,17) 180.0 estimate D2E/DX2 ! ! D51 D(14,15,16,21) 0.0 estimate D2E/DX2 ! ! D52 D(31,15,16,17) 0.0 estimate D2E/DX2 ! ! D53 D(31,15,16,21) 180.0 estimate D2E/DX2 ! ! D54 D(15,16,17,18) 180.0 estimate D2E/DX2 ! ! D55 D(15,16,17,30) 0.0 estimate D2E/DX2 ! ! D56 D(21,16,17,18) 0.0 estimate D2E/DX2 ! ! D57 D(21,16,17,30) 180.0 estimate D2E/DX2 ! ! D58 D(15,16,21,20) -180.0 estimate D2E/DX2 ! ! D59 D(15,16,21,22) 0.0 estimate D2E/DX2 ! ! D60 D(17,16,21,20) 0.0 estimate D2E/DX2 ! ! D61 D(17,16,21,22) 180.0 estimate D2E/DX2 ! ! D62 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D63 D(16,17,18,29) 180.0 estimate D2E/DX2 ! ! D64 D(30,17,18,19) 180.0 estimate D2E/DX2 ! ! D65 D(30,17,18,29) 0.0 estimate D2E/DX2 ! ! D66 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D67 D(17,18,19,24) 180.0 estimate D2E/DX2 ! ! D68 D(29,18,19,20) -180.0 estimate D2E/DX2 ! ! D69 D(29,18,19,24) 0.0 estimate D2E/DX2 ! ! D70 D(18,19,20,21) 0.0 estimate D2E/DX2 ! ! D71 D(18,19,20,23) 180.0 estimate D2E/DX2 ! ! D72 D(24,19,20,21) 180.0 estimate D2E/DX2 ! ! D73 D(24,19,20,23) 0.0 estimate D2E/DX2 ! ! D74 D(18,19,24,25) 0.0 estimate D2E/DX2 ! ! D75 D(20,19,24,25) 180.0 estimate D2E/DX2 ! ! D76 D(19,20,21,16) 0.0 estimate D2E/DX2 ! ! D77 D(19,20,21,22) 180.0 estimate D2E/DX2 ! ! D78 D(23,20,21,16) 180.0 estimate D2E/DX2 ! ! D79 D(23,20,21,22) 0.0 estimate D2E/DX2 ! ! D80 D(19,24,25,26) 180.0 estimate D2E/DX2 ! ! D81 D(19,24,25,27) -60.0 estimate D2E/DX2 ! ! D82 D(19,24,25,28) 60.0 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= 198 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 0.000000 1.537750 5 6 0 3.766344 -0.000000 2.250000 6 6 0 3.766344 -0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 6 0 5.100024 -0.000000 4.444500 12 6 0 5.100024 -0.000000 5.753500 13 6 0 6.433703 -0.000000 6.523500 14 6 0 6.433703 -0.000000 8.063500 15 6 0 7.567330 -0.000000 8.718000 16 6 0 7.567330 -0.000000 10.258000 17 6 0 8.800983 -0.000000 10.970250 18 6 0 8.800983 -0.000000 12.394750 19 6 0 7.567330 0.000000 13.107000 20 6 0 6.333677 0.000000 12.394750 21 6 0 6.333677 0.000000 10.970250 22 1 0 5.389709 0.000000 10.425250 23 1 0 5.389709 0.000000 12.939750 24 8 0 7.567330 0.000000 14.607000 25 6 0 8.866368 0.000000 15.357000 26 1 0 8.667193 0.000000 16.428648 27 1 0 9.437939 -0.889981 15.093676 28 1 0 9.437939 0.889981 15.093676 29 1 0 9.744951 -0.000000 12.939750 30 1 0 9.744951 -0.000000 10.425250 31 1 0 8.511298 -0.000000 8.173000 32 1 0 5.489735 -0.000000 8.608500 33 8 0 7.537885 -0.000000 5.886000 34 1 0 4.156056 -0.000000 6.298500 35 1 0 6.043991 -0.000000 3.899500 36 1 0 4.710312 -0.000000 1.705000 37 1 0 2.532691 -0.000000 0.447750 38 1 0 -1.027662 0.000000 -0.363333 39 1 0 0.513831 0.889981 -0.363333 40 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 C 7.688498 6.640972 5.169333 4.935964 3.748761 13 C 9.162346 8.162603 6.680388 6.330529 5.037619 14 C 10.315647 9.190868 7.756389 7.602848 6.396216 15 C 11.544176 10.457725 9.007025 8.769468 7.502167 16 C 12.747198 11.574413 10.169540 10.069277 8.864285 17 C 14.064270 12.928377 11.503127 11.325349 10.069277 18 C 15.201550 14.005459 12.617255 12.536584 11.325349 19 C 15.134660 13.855935 12.536584 12.617255 11.503127 20 C 13.919242 12.602025 11.325349 11.503127 10.464566 21 C 12.667354 11.393028 10.069277 10.169540 9.090322 22 H 11.736047 10.426363 9.141570 9.335428 8.334868 23 H 14.017350 12.645823 11.445713 11.754495 10.812311 24 O 16.450803 15.134660 13.855935 14.005459 12.928377 25 C 17.732736 16.450803 15.134660 15.201550 14.064270 26 H 18.574733 17.262235 15.978854 16.104998 15.001746 27 H 17.823743 16.572712 15.231343 15.239345 14.068371 28 H 17.823743 16.572712 15.231343 15.239345 14.068371 29 H 16.198802 15.027706 13.623663 13.491564 12.248040 30 H 14.270596 13.214543 11.754495 11.445713 10.128102 31 H 11.800005 10.815319 9.332664 8.931421 7.589236 32 H 10.209969 8.981535 7.615278 7.664177 6.587913 33 O 9.563718 8.721050 7.221060 6.630177 5.238799 34 H 7.546118 6.348102 4.955089 5.029916 4.067214 35 H 7.192769 6.502879 5.023488 4.231677 2.812210 36 H 5.009398 4.714771 3.454536 2.184034 1.090000 37 H 2.571965 2.742582 2.184034 1.090000 2.184034 38 H 1.090000 2.127933 3.499006 4.036116 5.460037 39 H 1.090000 2.127933 2.870214 2.912384 4.266195 40 H 1.090000 2.127933 2.870214 2.912384 4.266195 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 C 2.470008 2.908471 4.332405 4.986756 2.582206 13 C 3.902768 4.447875 5.872102 6.500630 4.039007 14 C 5.135963 5.360632 6.754858 7.192086 4.680723 15 C 6.315408 6.641334 8.045395 8.500188 5.987762 16 C 7.601971 7.734285 9.090322 9.406390 6.943194 17 C 8.864285 9.090322 10.464566 10.812311 8.334868 18 C 10.069277 10.169540 11.503127 11.754495 9.335428 19 C 10.169540 10.069277 11.325349 11.445713 9.141570 20 C 9.090322 8.864285 10.069277 10.128102 7.893429 21 C 7.734285 7.601971 8.864285 9.017558 6.680272 22 H 6.943194 6.680272 7.893429 7.991178 5.714036 23 H 9.406390 9.017558 10.128102 10.069277 7.991178 24 O 11.574413 11.393028 12.602025 12.645823 10.426363 25 C 12.747198 12.667354 13.919242 14.017350 11.736047 26 H 13.663331 13.514415 14.729494 14.770060 12.552935 27 H 12.781105 12.771562 14.051027 14.196418 11.872649 28 H 12.781105 12.771562 14.051027 14.196418 11.872649 29 H 11.026722 11.187962 12.537077 12.814547 10.378490 30 H 9.017558 9.406390 10.812311 11.255274 8.746676 31 H 6.538431 7.076682 8.500188 9.063896 6.558468 32 H 5.226321 5.154346 6.473507 6.754858 4.307199 33 O 4.372099 5.224913 6.619210 7.373605 5.021897 34 H 2.652782 2.508007 3.879166 4.332405 1.819502 35 H 2.288733 3.544946 4.750285 5.697914 3.849279 36 H 2.184034 3.454536 3.939000 5.029000 4.355242 37 H 3.454536 3.939000 3.454536 4.355242 5.029000 38 H 6.267902 5.936279 4.660218 4.786889 6.839787 39 H 5.260704 5.237476 4.208648 4.671149 6.242951 40 H 5.260704 5.237476 4.208648 4.671149 6.242951 11 12 13 14 15 11 C 0.000000 12 C 1.309000 0.000000 13 C 2.470008 1.540000 0.000000 14 C 3.856924 2.667358 1.540000 0.000000 15 C 4.934613 3.856924 2.470008 1.309000 0.000000 16 C 6.315408 5.135963 3.902768 2.470008 1.540000 17 C 7.502167 6.396216 5.037619 3.748761 2.567982 18 C 8.769468 7.602848 6.330529 4.935964 3.878194 19 C 9.007025 7.756389 6.680388 5.169333 4.389000 20 C 8.045395 6.754858 5.872102 4.332405 3.878194 21 C 6.641334 5.360632 4.447875 2.908471 2.567982 22 H 5.987762 4.680723 4.039007 2.582206 2.767081 23 H 8.500188 7.192086 6.500630 4.986756 4.750285 24 O 10.457725 9.190868 8.162603 6.640972 5.889000 25 C 11.544176 10.315647 9.162346 7.688498 6.764896 26 H 12.503779 11.255376 10.153838 8.658186 7.788696 27 H 11.533193 10.336753 9.124989 7.696810 6.703767 28 H 11.533193 10.336753 9.124989 7.696810 6.703767 29 H 9.682181 8.556725 7.220293 5.894250 4.750285 30 H 7.572630 6.587913 5.117423 4.067214 2.767081 31 H 5.053563 4.182197 2.652782 2.080479 1.090000 32 H 4.182197 2.881475 2.288733 1.090000 2.080479 33 O 2.832153 2.441460 1.275000 2.441460 2.832153 34 H 2.080479 1.090000 2.288733 2.881475 4.182197 35 H 1.090000 2.080479 2.652782 4.182197 5.053563 36 H 2.767081 4.067214 5.117423 6.587913 7.572630 37 H 4.750285 5.894250 7.220293 8.556725 9.682181 38 H 7.788696 8.658186 10.153838 11.255376 12.503779 39 H 6.703767 7.696810 9.124989 10.336753 11.533193 40 H 6.703767 7.696810 9.124989 10.336753 11.533193 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 C 1.424500 2.467306 2.849000 2.467306 1.424500 22 H 2.184034 3.454536 3.939000 3.454536 2.184034 23 H 3.454536 3.939000 3.454536 2.184034 1.090000 24 O 4.349000 3.840293 2.532973 1.500000 2.532973 25 C 5.261872 4.387237 2.962972 2.598076 3.897365 26 H 6.267902 5.460037 4.036116 3.499006 4.660218 27 H 5.260704 4.266195 2.912384 2.870214 4.208648 28 H 5.260704 4.266195 2.912384 2.870214 4.208648 29 H 3.454536 2.184034 1.090000 2.184034 3.454536 30 H 2.184034 1.090000 2.184034 3.454536 3.939000 31 H 2.288733 2.812210 4.231677 5.023488 4.750285 32 H 2.652782 4.067214 5.029916 4.955089 3.879166 33 O 4.372099 5.238799 6.630177 7.221060 6.619210 34 H 5.226321 6.587913 7.664177 7.615278 6.473507 35 H 6.538431 7.589236 8.931421 9.332664 8.500188 36 H 9.017558 10.128102 11.445713 11.754495 10.812311 37 H 11.026722 12.248040 13.491564 13.623663 12.537077 38 H 13.663331 15.001746 16.104998 15.978854 14.729494 39 H 12.781105 14.068371 15.239345 15.231343 14.051027 40 H 12.781105 14.068371 15.239345 15.231343 14.051027 21 22 23 24 25 21 C 0.000000 22 H 1.090000 0.000000 23 H 2.184034 2.514500 0.000000 24 O 3.840293 4.714771 2.742582 0.000000 25 C 5.065383 6.034013 4.234413 1.500000 0.000000 26 H 5.936279 6.839787 4.786889 2.127933 1.090000 27 H 5.237476 6.242951 4.671149 2.127933 1.090000 28 H 5.237476 6.242951 4.671149 2.127933 1.090000 29 H 3.939000 5.029000 4.355242 2.742582 2.571965 30 H 3.454536 4.355242 5.029000 4.714771 5.009398 31 H 3.544946 3.849279 5.697914 6.502879 7.192769 32 H 2.508007 1.819502 4.332405 6.348102 7.546118 33 O 5.224913 5.021897 7.373605 8.721050 9.563718 34 H 5.154346 4.307199 6.754858 8.981535 10.209969 35 H 7.076682 6.558468 9.063896 10.815319 11.800005 36 H 9.406390 8.746676 11.255274 13.214543 14.270596 37 H 11.187962 10.378490 12.814547 15.027706 16.198802 38 H 13.514415 12.552935 14.770060 17.262235 18.574733 39 H 12.771562 11.872649 14.196418 16.572712 17.823743 40 H 12.771562 11.872649 14.196418 16.572712 17.823743 26 27 28 29 30 26 H 0.000000 27 H 1.779963 0.000000 28 H 1.779963 1.779963 0.000000 29 H 3.651571 2.350685 2.350685 0.000000 30 H 6.099373 4.762407 4.762407 2.514500 0.000000 31 H 8.257120 7.038927 7.038927 4.923800 2.567982 32 H 8.441028 7.644468 7.644468 6.071786 4.626818 33 O 10.602960 9.443705 9.443705 7.390976 5.047369 34 H 11.089195 10.297839 10.297839 8.679974 6.947360 35 H 12.800810 11.731178 11.731178 9.768481 7.502167 36 H 15.246072 14.226706 14.226706 12.311263 10.069277 37 H 17.117862 16.216586 16.216586 14.424519 12.311263 38 H 19.389710 18.687964 18.687964 17.117862 15.246072 39 H 18.687964 17.936753 17.848217 16.216586 14.226706 40 H 18.687964 17.848217 17.936753 16.216586 14.226706 31 32 33 34 35 31 H 0.000000 32 H 3.052786 0.000000 33 O 2.485538 3.406894 0.000000 34 H 4.741506 2.667358 3.406894 0.000000 35 H 4.934613 4.741506 2.485538 3.052786 0.000000 36 H 7.502167 6.947360 5.047369 4.626818 2.567982 37 H 9.768481 8.679974 7.390976 6.071786 4.923800 38 H 12.800810 11.089195 10.602960 8.441028 8.257120 39 H 11.731178 10.297839 9.443705 7.644468 7.038927 40 H 11.731178 10.297839 9.443705 7.644468 7.038927 36 37 38 39 40 36 H 0.000000 37 H 2.514500 0.000000 38 H 6.099373 3.651571 0.000000 39 H 4.762407 2.350685 1.779963 0.000000 40 H 4.762407 2.350685 1.779963 1.779963 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.866368 -0.903160 2 8 0 -0.000000 7.567330 -1.653160 3 6 0 -0.000000 6.268292 -0.903160 4 6 0 -0.000000 6.268292 0.521340 5 6 0 -0.000000 5.034639 1.233590 6 6 0 -0.000000 3.800985 0.521340 7 6 0 -0.000000 3.800985 -0.903160 8 6 0 -0.000000 5.034639 -1.615410 9 1 0 -0.000000 5.034639 -2.705410 10 1 0 -0.000000 2.857018 -1.448160 11 6 0 -0.000000 2.467306 1.291340 12 6 0 -0.000000 1.333679 0.636840 13 6 0 0.000000 0.000000 1.406840 14 6 0 -0.000000 -1.333679 0.636840 15 6 0 -0.000000 -2.467306 1.291340 16 6 0 -0.000000 -3.800985 0.521340 17 6 0 -0.000000 -5.034639 1.233590 18 6 0 -0.000000 -6.268292 0.521340 19 6 0 -0.000000 -6.268292 -0.903160 20 6 0 -0.000000 -5.034639 -1.615410 21 6 0 -0.000000 -3.800985 -0.903160 22 1 0 -0.000000 -2.857018 -1.448160 23 1 0 -0.000000 -5.034639 -2.705410 24 8 0 -0.000000 -7.567330 -1.653160 25 6 0 -0.000000 -8.866368 -0.903160 26 1 0 0.000000 -9.694855 -1.611475 27 1 0 0.889981 -8.924109 -0.276503 28 1 0 -0.889981 -8.924109 -0.276503 29 1 0 0.000000 -7.212260 1.066340 30 1 0 0.000000 -5.034639 2.323590 31 1 0 0.000000 -2.467306 2.381340 32 1 0 -0.000000 -1.333679 -0.453160 33 8 0 0.000000 0.000000 2.681840 34 1 0 0.000000 1.333679 -0.453160 35 1 0 0.000000 2.467306 2.381340 36 1 0 0.000000 5.034639 2.323590 37 1 0 0.000000 7.212260 1.066340 38 1 0 0.000000 9.694855 -1.611475 39 1 0 -0.889981 8.924109 -0.276503 40 1 0 0.889981 8.924109 -0.276503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0115269 0.0597618 0.0564682 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1446.2161576608 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 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= 702 RedAO= T EigKep= 1.22D-06 NBF= 257 97 105 243 NBsUse= 697 1.00D-06 EigRej= 8.07D-07 NBFU= 255 97 105 240 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) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (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) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) 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) = -960.704826673 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (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) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.15753 -19.15753 -19.10186 -10.26916 -10.26005 Alpha occ. eigenvalues -- -10.26005 -10.23457 -10.23457 -10.20492 -10.20492 Alpha occ. eigenvalues -- -10.20019 -10.20019 -10.19948 -10.19948 -10.19906 Alpha occ. eigenvalues -- -10.19906 -10.19663 -10.19663 -10.19621 -10.19620 Alpha occ. eigenvalues -- -10.18122 -10.18121 -1.01605 -1.01605 -1.00529 Alpha occ. eigenvalues -- -0.86300 -0.86296 -0.80901 -0.80445 -0.76049 Alpha occ. eigenvalues -- -0.76017 -0.74900 -0.74173 -0.70355 -0.69966 Alpha occ. eigenvalues -- -0.65274 -0.62897 -0.62773 -0.61151 -0.59030 Alpha occ. eigenvalues -- -0.56102 -0.53540 -0.53394 -0.52772 -0.50227 Alpha occ. eigenvalues -- -0.48488 -0.47740 -0.47738 -0.47081 -0.46448 Alpha occ. eigenvalues -- -0.46051 -0.46051 -0.44561 -0.44149 -0.43988 Alpha occ. eigenvalues -- -0.43651 -0.42463 -0.42296 -0.41045 -0.39653 Alpha occ. eigenvalues -- -0.39635 -0.38904 -0.38155 -0.37493 -0.36790 Alpha occ. eigenvalues -- -0.36327 -0.36073 -0.33926 -0.33508 -0.33496 Alpha occ. eigenvalues -- -0.33274 -0.29316 -0.28612 -0.26861 -0.26855 Alpha occ. eigenvalues -- -0.25464 -0.23225 -0.22861 Alpha virt. eigenvalues -- -0.09236 -0.04558 -0.03670 -0.03387 -0.00562 Alpha virt. eigenvalues -- -0.00508 -0.00336 0.00092 0.01553 0.01686 Alpha virt. eigenvalues -- 0.01764 0.01869 0.02372 0.03059 0.03474 Alpha virt. eigenvalues -- 0.03923 0.04268 0.04284 0.04707 0.04925 Alpha virt. eigenvalues -- 0.05294 0.05300 0.06510 0.06827 0.06893 Alpha virt. eigenvalues -- 0.06943 0.07456 0.08111 0.08341 0.08752 Alpha virt. eigenvalues -- 0.09188 0.09667 0.09685 0.09842 0.10134 Alpha virt. eigenvalues -- 0.10384 0.10748 0.11131 0.11257 0.12080 Alpha virt. eigenvalues -- 0.12297 0.12705 0.12887 0.13030 0.13584 Alpha virt. eigenvalues -- 0.13658 0.13767 0.13939 0.14492 0.14830 Alpha virt. eigenvalues -- 0.15026 0.15102 0.15134 0.15137 0.15700 Alpha virt. eigenvalues -- 0.16529 0.16754 0.16773 0.16923 0.17222 Alpha virt. eigenvalues -- 0.17914 0.18054 0.18595 0.18929 0.19297 Alpha virt. eigenvalues -- 0.19310 0.19448 0.19677 0.19795 0.19819 Alpha virt. eigenvalues -- 0.20087 0.20527 0.20720 0.20909 0.20927 Alpha virt. eigenvalues -- 0.21132 0.21470 0.21803 0.22165 0.22296 Alpha virt. eigenvalues -- 0.22599 0.22810 0.23506 0.23526 0.24009 Alpha virt. eigenvalues -- 0.24454 0.24807 0.25011 0.25750 0.26301 Alpha virt. eigenvalues -- 0.26523 0.26759 0.27115 0.27695 0.28268 Alpha virt. eigenvalues -- 0.28320 0.28917 0.29217 0.29414 0.29541 Alpha virt. eigenvalues -- 0.30091 0.30333 0.31004 0.31163 0.31722 Alpha virt. eigenvalues -- 0.32189 0.32223 0.32533 0.33136 0.33402 Alpha virt. eigenvalues -- 0.33489 0.34244 0.35525 0.35576 0.35817 Alpha virt. eigenvalues -- 0.37248 0.37809 0.38061 0.38605 0.39240 Alpha virt. eigenvalues -- 0.39529 0.40603 0.41346 0.41545 0.41660 Alpha virt. eigenvalues -- 0.42929 0.44153 0.44713 0.45875 0.46289 Alpha virt. eigenvalues -- 0.46974 0.47213 0.47254 0.47377 0.48332 Alpha virt. eigenvalues -- 0.48369 0.49127 0.49723 0.50136 0.50672 Alpha virt. eigenvalues -- 0.50883 0.50981 0.50982 0.51712 0.52293 Alpha virt. eigenvalues -- 0.52333 0.52783 0.53050 0.54479 0.54529 Alpha virt. eigenvalues -- 0.54759 0.54836 0.54959 0.55490 0.55616 Alpha virt. eigenvalues -- 0.55947 0.57455 0.57472 0.57754 0.57872 Alpha virt. eigenvalues -- 0.58342 0.58967 0.59649 0.59897 0.60079 Alpha virt. eigenvalues -- 0.60893 0.60918 0.61147 0.61398 0.62131 Alpha virt. eigenvalues -- 0.62814 0.63460 0.63675 0.63705 0.64172 Alpha virt. eigenvalues -- 0.65047 0.65321 0.65891 0.66089 0.66265 Alpha virt. eigenvalues -- 0.66935 0.67091 0.67709 0.67861 0.67885 Alpha virt. eigenvalues -- 0.68751 0.69012 0.69091 0.69580 0.70066 Alpha virt. eigenvalues -- 0.71121 0.71483 0.72028 0.72066 0.72104 Alpha virt. eigenvalues -- 0.72628 0.72845 0.74340 0.74622 0.74670 Alpha virt. eigenvalues -- 0.75311 0.75432 0.76324 0.76556 0.77561 Alpha virt. eigenvalues -- 0.77951 0.78051 0.78543 0.78986 0.80664 Alpha virt. eigenvalues -- 0.80727 0.81765 0.81794 0.81971 0.82399 Alpha virt. eigenvalues -- 0.82963 0.83621 0.84411 0.84565 0.84568 Alpha virt. eigenvalues -- 0.84997 0.85331 0.85861 0.85916 0.86365 Alpha virt. eigenvalues -- 0.88215 0.88770 0.88840 0.89442 0.89759 Alpha virt. eigenvalues -- 0.91908 0.92080 0.93877 0.94399 0.94744 Alpha virt. eigenvalues -- 0.96356 0.96618 0.97513 0.98070 0.99736 Alpha virt. eigenvalues -- 1.00854 1.01976 1.02841 1.02916 1.03768 Alpha virt. eigenvalues -- 1.04689 1.05325 1.06192 1.07005 1.07644 Alpha virt. eigenvalues -- 1.07709 1.08343 1.08661 1.09785 1.09831 Alpha virt. eigenvalues -- 1.11399 1.13187 1.13683 1.14419 1.14849 Alpha virt. eigenvalues -- 1.15660 1.16286 1.16317 1.16697 1.17461 Alpha virt. eigenvalues -- 1.17480 1.17537 1.19107 1.19621 1.20693 Alpha virt. eigenvalues -- 1.20699 1.20928 1.21346 1.23302 1.23858 Alpha virt. eigenvalues -- 1.23956 1.24486 1.24720 1.25036 1.26694 Alpha virt. eigenvalues -- 1.27968 1.29070 1.29104 1.30220 1.30440 Alpha virt. 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0.000045 -0.000005 33 O 0.000583 0.001047 -0.002859 0.000083 0.000000 -0.000000 34 H -0.000007 -0.001041 -0.000456 -0.000132 0.000000 0.000000 35 H -0.000002 -0.000019 -0.000118 -0.000000 0.000000 0.000000 36 H -0.000000 0.000000 0.000001 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 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 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 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 6 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000007 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 8 C 0.000000 -0.000000 0.000000 0.000000 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-0.010388 -0.000317 25 C 4.849038 0.395233 0.413267 0.413267 0.003422 0.000567 26 H 0.395233 0.533976 -0.027133 -0.027133 0.000064 -0.000001 27 H 0.413267 -0.027133 0.567900 -0.048580 -0.000895 0.000028 28 H 0.413267 -0.027133 -0.048580 0.567900 -0.000895 0.000028 29 H 0.003422 0.000064 -0.000895 -0.000895 0.580434 -0.004772 30 H 0.000567 -0.000001 0.000028 0.000028 -0.004772 0.565438 31 H 0.000021 -0.000000 0.000000 0.000000 -0.000013 0.005275 32 H 0.000009 -0.000000 0.000000 0.000000 0.000000 0.000104 33 O -0.000001 0.000000 -0.000000 -0.000000 0.000001 -0.000111 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 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 32 33 34 35 36 1 C -0.000000 0.000000 -0.000001 0.000009 0.000021 0.000567 2 O 0.000000 0.000000 -0.000000 -0.000005 -0.000004 -0.000317 3 C -0.000002 -0.000007 0.000583 0.000654 0.001861 0.000110 4 C 0.000001 -0.000019 -0.001959 0.002602 0.011748 -0.036441 5 C -0.000072 -0.000611 0.021592 -0.000424 0.005234 0.397003 6 C -0.000522 -0.002611 0.059403 -0.028930 -0.073044 -0.046474 7 C -0.000118 -0.000456 -0.002859 0.009367 0.002006 0.017506 8 C -0.000019 -0.001041 0.001047 0.018858 0.001215 -0.016864 9 H 0.000000 0.000000 0.000000 0.000045 0.000016 0.000087 10 H -0.000000 -0.000132 0.000083 0.003427 -0.000259 -0.000462 11 C 0.001322 0.002701 -0.137879 -0.024322 0.397268 0.006007 12 C -0.006675 -0.013763 0.099441 0.347701 -0.017855 0.006783 13 C -0.003820 -0.029081 0.123318 -0.029081 -0.003820 0.003122 14 C -0.017855 0.347701 0.099441 -0.013763 -0.006675 -0.000047 15 C 0.397268 -0.024322 -0.137879 0.002701 0.001322 -0.000088 16 C -0.073044 -0.028930 0.059403 -0.002611 -0.000522 -0.000007 17 C 0.005234 -0.000424 0.021592 -0.000611 -0.000072 -0.000001 18 C 0.011748 0.002602 -0.001959 -0.000019 0.000001 -0.000000 19 C 0.001861 0.000654 0.000583 -0.000007 -0.000002 -0.000000 20 C 0.001215 0.018858 0.001047 -0.001041 -0.000019 0.000000 21 C 0.002006 0.009367 -0.002859 -0.000456 -0.000118 0.000001 22 H -0.000259 0.003427 0.000083 -0.000132 -0.000000 0.000000 23 H 0.000016 0.000045 0.000000 0.000000 0.000000 -0.000000 24 O -0.000004 -0.000005 -0.000000 0.000000 0.000000 0.000000 25 C 0.000021 0.000009 -0.000001 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 -0.000000 -0.000000 29 H -0.000013 0.000000 0.000001 -0.000000 0.000000 -0.000000 30 H 0.005275 0.000104 -0.000111 0.000000 0.000000 -0.000000 31 H 0.520212 0.008685 0.009128 0.000014 0.000005 0.000000 32 H 0.008685 0.626954 0.004937 0.003524 0.000014 0.000000 33 O 0.009128 0.004937 8.272589 0.004937 0.009128 -0.000111 34 H 0.000014 0.003524 0.004937 0.626954 0.008685 0.000104 35 H 0.000005 0.000014 0.009128 0.008685 0.520212 0.005275 36 H 0.000000 0.000000 -0.000111 0.000104 0.005275 0.565438 37 H 0.000000 -0.000000 0.000001 0.000000 -0.000013 -0.004772 38 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000028 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000028 37 38 39 40 1 C 0.003422 0.395233 0.413267 0.413267 2 O -0.010388 -0.039922 -0.026758 -0.026758 3 C -0.154138 0.030937 -0.059785 -0.059785 4 C 0.427699 -0.020487 0.044568 0.044568 5 C 0.019949 -0.004383 0.018920 0.018920 6 C 0.047528 0.000452 0.001139 0.001139 7 C -0.015166 0.001076 -0.002871 -0.002871 8 C 0.004438 0.013355 -0.014159 -0.014159 9 H -0.000257 -0.000052 0.000065 0.000065 10 H 0.000101 -0.000000 -0.000002 -0.000002 11 C 0.007062 -0.000021 -0.000090 -0.000090 12 C 0.001098 -0.000003 0.000059 0.000059 13 C -0.000138 -0.000000 -0.000003 -0.000003 14 C -0.000024 -0.000000 0.000000 0.000000 15 C -0.000002 0.000000 -0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 0.000000 17 C -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 -0.000000 -0.000000 19 C -0.000000 -0.000000 0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 -0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 33 O 0.000001 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.000000 35 H -0.000013 -0.000000 0.000000 0.000000 36 H -0.004772 -0.000001 0.000028 0.000028 37 H 0.580434 0.000064 -0.000895 -0.000895 38 H 0.000064 0.533976 -0.027133 -0.027133 39 H -0.000895 -0.027133 0.567900 -0.048580 40 H -0.000895 -0.027133 -0.048580 0.567900 Mulliken charges: 1 1 C -0.144333 2 O -0.470799 3 C 0.153905 4 C -0.034895 5 C -0.231103 6 C 0.884846 7 C -0.415222 8 C -0.418923 9 H 0.105807 10 H 0.088643 11 C -0.364243 12 C 0.187151 13 C 0.178387 14 C 0.187151 15 C -0.364243 16 C 0.884846 17 C -0.231103 18 C -0.034895 19 C 0.153905 20 C -0.418923 21 C -0.415222 22 H 0.088643 23 H 0.105807 24 O -0.470799 25 C -0.144333 26 H 0.144042 27 H 0.134328 28 H 0.134328 29 H 0.094892 30 H 0.103526 31 H 0.138395 32 H 0.071821 33 O -0.502719 34 H 0.071821 35 H 0.138395 36 H 0.103526 37 H 0.094892 38 H 0.144042 39 H 0.134328 40 H 0.134328 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268365 2 O -0.470799 3 C 0.153905 4 C 0.059997 5 C -0.127577 6 C 0.884846 7 C -0.326579 8 C -0.313116 11 C -0.225848 12 C 0.258972 13 C 0.178387 14 C 0.258972 15 C -0.225848 16 C 0.884846 17 C -0.127577 18 C 0.059997 19 C 0.153905 20 C -0.313116 21 C -0.326579 24 O -0.470799 25 C 0.268365 33 O -0.502719 Electronic spatial extent (au): = 17654.1965 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8184 Tot= 0.8184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.2861 YY= -70.6378 ZZ= -135.9293 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3350 YY= 44.3133 ZZ= -20.9783 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -23.1511 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7524 XZZ= 0.0000 YZZ= -0.0000 YYZ= 127.9884 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6186 YYYY= -15331.1582 ZZZZ= -1464.8913 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -3955.8528 XXZZ= -281.7104 YYZZ= -4083.0400 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.446216157661D+03 E-N=-5.128840521160D+03 KE= 9.547289949021D+02 Symmetry A1 KE= 5.081168325019D+02 Symmetry A2 KE= 1.531788370729D+01 Symmetry B1 KE= 1.902401501761D+01 Symmetry B2 KE= 4.122702636753D+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 0.017723076 0.000000000 0.031895442 2 8 0.036149381 -0.000000001 0.012294486 3 6 -0.014987139 -0.000000000 -0.035708657 4 6 0.000448492 0.000000000 0.020071589 5 6 -0.026598082 0.000000001 0.011456464 6 6 0.021516860 -0.000000000 0.003826688 7 6 -0.011280454 -0.000000000 -0.034574559 8 6 0.011722804 -0.000000000 -0.007049708 9 1 0.003726124 -0.000000000 -0.003914351 10 1 -0.004894410 -0.000000000 -0.008436354 11 6 -0.040065906 0.000000000 -0.045512530 12 6 0.033077496 0.000000000 0.050932656 13 6 0.033229745 -0.000000001 -0.019185202 14 6 -0.027570226 -0.000000000 -0.054112280 15 6 0.019382054 0.000000000 0.057454357 16 6 0.007444421 -0.000000001 -0.020547491 17 6 -0.023220630 0.000000001 0.017306383 18 6 -0.017158260 0.000000000 -0.010424200 19 6 0.023431034 -0.000000000 0.030833572 20 6 0.011966629 -0.000000000 -0.006627392 21 6 0.024302220 -0.000000000 0.027056440 22 1 0.004858891 0.000000000 0.008456861 23 1 0.005252989 -0.000000000 -0.001269743 24 8 0.007427354 -0.000000001 -0.037453525 25 6 -0.018760725 -0.000000000 -0.031296355 26 1 -0.009644209 0.000000000 -0.004607557 27 1 0.000318706 -0.001335438 0.000470746 28 1 0.000318706 0.001335438 0.000470746 29 1 -0.005193498 0.000000000 -0.004287016 30 1 -0.004311150 0.000000000 0.002597163 31 1 -0.002384530 0.000000000 0.004030970 32 1 0.001564580 -0.000000000 -0.011013416 33 8 -0.058811980 0.000000002 0.033955113 34 1 0.010320188 -0.000000000 0.004151742 35 1 -0.004683188 0.000000000 0.000049578 36 1 -0.004404784 0.000000000 0.002434984 37 1 0.001115916 0.000000000 0.006641210 38 1 -0.000831843 0.000000000 0.010655909 39 1 -0.000248325 0.001335438 -0.000511380 40 1 -0.000248325 -0.001335438 -0.000511380 ------------------------------------------------------------------- Cartesian Forces: Max 0.058811980 RMS 0.017504458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072415946 RMS 0.015404214 Search for a local minimum. Step number 1 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01291 Eigenvalues --- 0.01291 0.01517 0.01517 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03293 0.03293 0.09988 0.09988 Eigenvalues --- 0.09988 0.09988 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 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22978 0.22978 0.24000 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.32377 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38396 0.38761 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64754 0.64754 0.74643 RFO step: Lambda=-1.00069941D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.19073903 RMS(Int)= 0.00325848 Iteration 2 RMS(Cart)= 0.01049208 RMS(Int)= 0.00002327 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00002322 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002322 ClnCor: largest displacement from symmetrization is 6.78D-08 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04153 0.00000 -0.05995 -0.05995 2.77464 R2 2.05980 -0.00277 0.00000 -0.00378 -0.00378 2.05602 R3 2.05980 0.00114 0.00000 0.00156 0.00156 2.06136 R4 2.05980 0.00114 0.00000 0.00156 0.00156 2.06136 R5 2.83459 -0.07242 0.00000 -0.10454 -0.10454 2.73005 R6 2.69191 -0.03127 0.00000 -0.03715 -0.03714 2.65477 R7 2.69191 -0.03398 0.00000 -0.04041 -0.04040 2.65151 R8 2.69191 -0.03012 0.00000 -0.03552 -0.03551 2.65640 R9 2.05980 -0.00664 0.00000 -0.00907 -0.00907 2.05074 R10 2.69191 -0.02474 0.00000 -0.02895 -0.02896 2.66296 R11 2.05980 -0.00503 0.00000 -0.00687 -0.00687 2.05293 R12 2.69191 -0.01855 0.00000 -0.02171 -0.02172 2.67020 R13 2.91018 -0.02932 0.00000 -0.04657 -0.04657 2.86361 R14 2.69191 -0.03407 0.00000 -0.04031 -0.04031 2.65160 R15 2.05980 -0.00844 0.00000 -0.01152 -0.01152 2.04828 R16 2.05980 -0.00518 0.00000 -0.00708 -0.00708 2.05272 R17 2.47365 0.03689 0.00000 0.03019 0.03019 2.50384 R18 2.05980 -0.00408 0.00000 -0.00557 -0.00557 2.05423 R19 2.91018 -0.03296 0.00000 -0.05235 -0.05235 2.85783 R20 2.05980 -0.00686 0.00000 -0.00937 -0.00937 2.05043 R21 2.91018 -0.03296 0.00000 -0.05235 -0.05235 2.85783 R22 2.40940 -0.06791 0.00000 -0.04909 -0.04909 2.36032 R23 2.47365 0.03689 0.00000 0.03019 0.03019 2.50384 R24 2.05980 -0.00686 0.00000 -0.00937 -0.00937 2.05043 R25 2.91018 -0.02932 0.00000 -0.04657 -0.04657 2.86361 R26 2.05980 -0.00408 0.00000 -0.00557 -0.00557 2.05423 R27 2.69191 -0.02474 0.00000 -0.02895 -0.02896 2.66296 R28 2.69191 -0.01855 0.00000 -0.02171 -0.02172 2.67020 R29 2.69191 -0.03012 0.00000 -0.03552 -0.03551 2.65640 R30 2.05980 -0.00503 0.00000 -0.00687 -0.00687 2.05293 R31 2.69191 -0.03127 0.00000 -0.03715 -0.03714 2.65477 R32 2.05980 -0.00664 0.00000 -0.00907 -0.00907 2.05074 R33 2.69191 -0.03398 0.00000 -0.04041 -0.04040 2.65151 R34 2.83459 -0.07242 0.00000 -0.10454 -0.10454 2.73005 R35 2.69191 -0.03407 0.00000 -0.04031 -0.04031 2.65160 R36 2.05980 -0.00518 0.00000 -0.00708 -0.00708 2.05272 R37 2.05980 -0.00844 0.00000 -0.01152 -0.01152 2.04828 R38 2.83459 -0.04153 0.00000 -0.05995 -0.05995 2.77464 R39 2.05980 -0.00277 0.00000 -0.00378 -0.00378 2.05602 R40 2.05980 0.00114 0.00000 0.00156 0.00156 2.06136 R41 2.05980 0.00114 0.00000 0.00156 0.00156 2.06136 A1 1.91063 -0.01714 0.00000 -0.04188 -0.04195 1.86869 A2 1.91063 0.00340 0.00000 0.00877 0.00867 1.91931 A3 1.91063 0.00340 0.00000 0.00877 0.00867 1.91931 A4 1.91063 0.00412 0.00000 0.00815 0.00808 1.91871 A5 1.91063 0.00412 0.00000 0.00815 0.00808 1.91871 A6 1.91063 0.00210 0.00000 0.00805 0.00793 1.91856 A7 2.09440 -0.02387 0.00000 -0.04172 -0.04172 2.05267 A8 2.09440 0.01389 0.00000 0.02469 0.02468 2.11908 A9 2.09440 -0.01990 0.00000 -0.03436 -0.03436 2.06003 A10 2.09440 0.00601 0.00000 0.00967 0.00968 2.10408 A11 2.09440 -0.00401 0.00000 -0.00802 -0.00801 2.08638 A12 2.09440 0.00316 0.00000 0.00672 0.00671 2.10111 A13 2.09440 0.00086 0.00000 0.00131 0.00130 2.09570 A14 2.09440 0.00541 0.00000 0.01080 0.01080 2.10519 A15 2.09440 -0.00280 0.00000 -0.00563 -0.00563 2.08877 A16 2.09440 -0.00261 0.00000 -0.00517 -0.00517 2.08922 A17 2.09440 -0.00976 0.00000 -0.01642 -0.01644 2.07796 A18 2.09440 -0.01109 0.00000 -0.01970 -0.01969 2.07470 A19 2.09440 0.02085 0.00000 0.03612 0.03613 2.13052 A20 2.09440 0.00517 0.00000 0.01002 0.01001 2.10440 A21 2.09440 0.00246 0.00000 0.00685 0.00686 2.10125 A22 2.09440 -0.00762 0.00000 -0.01687 -0.01686 2.07753 A23 2.09440 -0.00281 0.00000 -0.00604 -0.00604 2.08836 A24 2.09440 -0.00017 0.00000 -0.00068 -0.00068 2.09371 A25 2.09440 0.00298 0.00000 0.00672 0.00672 2.10111 A26 2.09440 0.03336 0.00000 0.06376 0.06376 2.15816 A27 2.09440 -0.01905 0.00000 -0.03745 -0.03745 2.05694 A28 2.09440 -0.01431 0.00000 -0.02631 -0.02631 2.06808 A29 2.09440 0.00036 0.00000 0.00068 0.00068 2.09507 A30 2.09440 0.00884 0.00000 0.02088 0.02088 2.11527 A31 2.09440 -0.00919 0.00000 -0.02155 -0.02155 2.07284 A32 2.09440 -0.01020 0.00000 -0.01783 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-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D81 -1.04720 -0.00337 0.00000 -0.01030 -0.01034 -1.05754 D82 1.04720 0.00337 0.00000 0.01030 0.01034 1.05754 Item Value Threshold Converged? Maximum Force 0.072416 0.000450 NO RMS Force 0.015404 0.000300 NO Maximum Displacement 0.538376 0.001800 NO RMS Displacement 0.188390 0.001200 NO Predicted change in Energy=-4.702100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257865 -0.000000 -0.115483 2 8 0 0.120507 0.000000 1.346354 3 6 0 1.332430 0.000000 2.132703 4 6 0 2.599275 -0.000000 1.525499 5 6 0 3.752861 -0.000000 2.328773 6 6 0 3.648871 -0.000000 3.734107 7 6 0 2.366447 0.000000 4.327385 8 6 0 1.211453 0.000000 3.530598 9 1 0 0.227089 0.000000 3.989923 10 1 0 2.261308 0.000000 5.406179 11 6 0 4.918260 -0.000000 4.561731 12 6 0 4.930970 -0.000000 5.886647 13 6 0 6.247347 -0.000000 6.631093 14 6 0 6.233867 -0.000000 8.143331 15 6 0 7.374924 -0.000000 8.816796 16 6 0 7.456973 -0.000000 10.329931 17 6 0 8.726022 -0.000000 10.942540 18 6 0 8.844885 -0.000000 12.343213 19 6 0 7.685608 0.000000 13.136730 20 6 0 6.414506 0.000000 12.542552 21 6 0 6.301966 0.000000 11.143904 22 1 0 5.315133 0.000000 10.695560 23 1 0 5.524538 0.000000 13.165373 24 8 0 7.760644 0.000000 14.579461 25 6 0 9.095312 0.000000 15.191424 26 1 0 8.952089 0.000000 16.269956 27 1 0 9.643747 -0.893146 14.889081 28 1 0 9.643747 0.893146 14.889081 29 1 0 9.826611 -0.000000 12.805682 30 1 0 9.621020 -0.000000 10.326774 31 1 0 8.307120 -0.000000 8.257606 32 1 0 5.278102 0.000000 8.656976 33 8 0 7.329034 -0.000000 6.006580 34 1 0 4.008258 0.000000 6.457542 35 1 0 5.868631 -0.000000 4.034020 36 1 0 4.733629 -0.000000 1.861565 37 1 0 2.689627 -0.000000 0.444064 38 1 0 -0.747783 0.000000 -0.530715 39 1 0 0.793919 0.893146 -0.439270 40 1 0 0.793919 -0.893146 -0.439270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468276 0.000000 3 C 2.491793 1.444681 0.000000 4 C 2.859199 2.485233 1.404846 0.000000 5 C 4.264902 3.762864 2.428359 1.405707 0.000000 6 C 5.130133 4.260366 2.816095 2.445322 1.409175 7 C 4.917844 3.732398 2.426071 2.811543 2.432405 8 C 3.768718 2.441533 1.403120 2.438540 2.811253 9 H 4.105522 2.645717 2.161260 3.420622 3.897497 10 H 5.873886 4.589685 3.402713 3.895369 3.419818 11 C 6.602697 5.775559 4.331091 3.820523 2.518780 12 C 7.606804 6.614742 5.200152 4.945343 3.747853 13 C 9.021650 8.091145 6.662726 6.274991 4.973169 14 C 10.194146 9.141776 7.755755 7.550230 6.321746 15 C 11.420951 10.413168 9.010484 8.716068 7.430597 16 C 12.685970 11.598637 10.232525 10.055608 8.816970 17 C 13.928013 12.889595 11.501236 11.234665 9.946321 18 C 15.131292 14.037296 12.676414 12.491220 11.234665 19 C 15.191857 14.008701 12.706355 12.676414 11.501236 20 C 14.075869 12.844037 11.584147 11.658965 10.554886 21 C 12.779083 11.584577 10.290677 10.306486 9.176299 22 H 11.935435 10.695410 9.443752 9.563781 8.511393 23 H 14.287021 12.995875 11.802270 12.001826 10.980470 24 O 16.499487 15.280275 14.008701 14.037296 12.889595 25 C 17.674893 16.499487 15.191857 15.131292 13.928013 26 H 18.549182 17.341013 16.059923 16.054821 14.879131 27 H 17.720875 16.579966 15.251258 15.132998 13.901855 28 H 17.720875 16.579966 15.251258 15.132998 13.901855 29 H 16.078476 15.017478 13.640513 13.396900 12.110163 30 H 14.025313 13.073167 11.655193 11.259101 9.919844 31 H 11.614608 10.713825 9.282280 8.826141 7.476117 32 H 10.107364 8.946842 7.624595 7.618010 6.509417 33 O 9.353133 8.583739 7.139060 6.515421 5.129842 34 H 7.567701 6.421748 5.085694 5.129355 4.136660 35 H 6.978472 6.345430 4.918549 4.120846 2.717416 36 H 4.892973 4.641803 3.411989 2.160650 1.086365 37 H 2.495308 2.722960 2.166445 1.085202 2.163930 38 H 1.088001 2.068167 3.379509 3.928207 5.332211 39 H 1.090826 2.107047 2.775383 2.813776 4.149110 40 H 1.090826 2.107047 2.775383 2.813776 4.149110 6 7 8 9 10 6 C 0.000000 7 C 1.413008 0.000000 8 C 2.445900 1.403168 0.000000 9 H 3.431331 2.165810 1.086255 0.000000 10 H 2.172823 1.083906 2.149418 2.478674 0.000000 11 C 1.515358 2.562551 3.847552 4.725891 2.787919 12 C 2.505435 3.001346 4.402928 5.071888 2.712553 13 C 3.891607 4.513142 5.913822 6.574137 4.170002 14 C 5.111112 5.433082 6.819234 7.302888 4.824233 15 C 6.302158 6.726043 8.119868 8.624977 6.146656 16 C 7.616202 7.870452 9.232413 9.615972 7.158091 17 C 8.816970 9.176299 10.554886 10.980470 8.511393 18 C 10.055608 10.306486 11.658965 12.001826 9.563781 19 C 10.232525 10.290677 11.584147 11.802270 9.443752 20 C 9.232413 9.158371 10.406108 10.556116 8.256929 21 C 7.870452 7.871038 9.158371 9.385285 7.017721 22 H 7.158091 7.017721 8.256929 8.417467 6.107651 23 H 9.615972 9.385285 10.556116 10.594897 8.417467 24 O 11.598637 11.584577 12.844037 12.995875 10.695410 25 C 12.685970 12.779083 14.075869 14.287021 11.935435 26 H 13.611453 13.638024 14.906666 15.064024 12.758848 27 H 12.695263 12.857147 14.174499 14.431312 12.050873 28 H 12.695263 12.857147 14.174499 14.431312 12.050873 29 H 10.975334 11.293165 12.658915 13.033358 10.582365 30 H 8.895494 9.413899 10.812438 11.331443 8.853113 31 H 6.493175 7.123077 8.526025 9.137834 6.684495 32 H 5.185464 5.217575 6.543499 6.877071 4.434943 33 O 4.325244 5.238986 6.599643 7.382718 5.103169 34 H 2.747045 2.689444 4.048348 4.515127 2.038921 35 H 2.239929 3.514449 4.684308 5.641714 3.859482 36 H 2.164049 3.418160 3.897614 4.983854 4.321650 37 H 3.427029 3.896746 3.422235 4.317084 4.980567 38 H 6.125298 5.770577 4.509198 4.624559 6.655925 39 H 5.134738 5.098191 4.090465 4.553763 6.092636 40 H 5.134738 5.098191 4.090465 4.553763 6.092636 11 12 13 14 15 11 C 0.000000 12 C 1.324977 0.000000 13 C 2.459417 1.512299 0.000000 14 C 3.815584 2.605794 1.512299 0.000000 15 C 4.913326 3.815584 2.459417 1.324977 0.000000 16 C 6.302158 5.111112 3.891607 2.505435 1.515358 17 C 7.430597 6.321746 4.973169 3.747853 2.518780 18 C 8.716068 7.550230 6.274991 4.945343 3.820523 19 C 9.010484 7.755755 6.662726 5.200152 4.331091 20 C 8.119868 6.819234 5.913822 4.402928 3.847552 21 C 6.726043 5.433082 4.513142 3.001346 2.562551 22 H 6.146656 4.824233 4.170002 2.712553 2.787919 23 H 8.624977 7.302888 6.574137 5.071888 4.725891 24 O 10.413168 9.141776 8.091145 6.614742 5.775559 25 C 11.420951 10.194146 9.021650 7.606804 6.602697 26 H 12.383631 11.134743 10.011160 8.569175 7.618205 27 H 11.392195 10.200578 8.973718 7.611184 6.543540 28 H 11.392195 10.200578 8.973718 7.611184 6.543540 29 H 9.594511 8.475869 7.136994 5.886028 4.682092 30 H 7.439870 6.458428 5.003972 4.029916 2.706470 31 H 5.014366 4.125510 2.624540 2.076399 1.087052 32 H 4.111024 2.791992 2.245805 1.085043 2.102904 33 O 2.810591 2.401062 1.249025 2.401062 2.810591 34 H 2.102904 1.085043 2.245805 2.791992 4.111024 35 H 1.087052 2.076399 2.624540 4.125510 5.014366 36 H 2.706470 4.029916 5.003972 6.458428 7.439870 37 H 4.682092 5.886028 7.136994 8.475869 9.594511 38 H 7.618205 8.569175 10.011160 11.134743 12.383631 39 H 6.543540 7.611184 8.973718 10.200578 11.392195 40 H 6.543540 7.611184 8.973718 10.200578 11.392195 16 17 18 19 20 16 C 0.000000 17 C 1.409175 0.000000 18 C 2.445322 1.405707 0.000000 19 C 2.816095 2.428359 1.404846 0.000000 20 C 2.445900 2.811253 2.438540 1.403120 0.000000 21 C 1.413008 2.432405 2.811543 2.426071 1.403168 22 H 2.172823 3.419818 3.895369 3.402713 2.149418 23 H 3.431331 3.897497 3.420622 2.161260 1.086255 24 O 4.260366 3.762864 2.485233 1.444681 2.441533 25 C 5.130133 4.264902 2.859199 2.491793 3.768718 26 H 6.125298 5.332211 3.928207 3.379509 4.509198 27 H 5.134738 4.149110 2.813776 2.775383 4.090465 28 H 5.134738 4.149110 2.813776 2.775383 4.090465 29 H 3.427029 2.163930 1.085202 2.166445 3.422235 30 H 2.164049 1.086365 2.160650 3.411989 3.897614 31 H 2.239929 2.717416 4.120846 4.918549 4.684308 32 H 2.747045 4.136660 5.129355 5.085694 4.048348 33 O 4.325244 5.129842 6.515421 7.139060 6.599643 34 H 5.185464 6.509417 7.618010 7.624595 6.543499 35 H 6.493175 7.476117 8.826141 9.282280 8.526025 36 H 8.895494 9.919844 11.259101 11.655193 10.812438 37 H 10.975334 12.110163 13.396900 13.640513 12.658915 38 H 13.611453 14.879131 16.054821 16.059923 14.906666 39 H 12.695263 13.901855 15.132998 15.251258 14.174499 40 H 12.695263 13.901855 15.132998 15.251258 14.174499 21 22 23 24 25 21 C 0.000000 22 H 1.083906 0.000000 23 H 2.165810 2.478674 0.000000 24 O 3.732398 4.589685 2.645717 0.000000 25 C 4.917844 5.873886 4.105522 1.468276 0.000000 26 H 5.770577 6.655925 4.624559 2.068167 1.088001 27 H 5.098191 6.092636 4.553763 2.107047 1.090826 28 H 5.098191 6.092636 4.553763 2.107047 1.090826 29 H 3.896746 4.980567 4.317084 2.722960 2.495308 30 H 3.418160 4.321650 4.983854 4.641803 4.892973 31 H 3.514449 3.859482 5.641714 6.345430 6.978472 32 H 2.689444 2.038921 4.515127 6.421748 7.567701 33 O 5.238986 5.103169 7.382718 8.583739 9.353133 34 H 5.217575 4.434943 6.877071 8.946842 10.107364 35 H 7.123077 6.684495 9.137834 10.713825 11.614608 36 H 9.413899 8.853113 11.331443 13.073167 14.025313 37 H 11.293165 10.582365 13.033358 15.017478 16.078476 38 H 13.638024 12.758848 15.064024 17.341013 18.549182 39 H 12.857147 12.050873 14.431312 16.579966 17.720875 40 H 12.857147 12.050873 14.431312 16.579966 17.720875 26 27 28 29 30 26 H 0.000000 27 H 1.784073 0.000000 28 H 1.784073 1.786292 0.000000 29 H 3.572952 2.274137 2.274137 0.000000 30 H 5.980709 4.648964 4.648964 2.487419 0.000000 31 H 8.038267 6.823543 6.823543 4.795190 2.451079 32 H 8.453145 7.661312 7.661312 6.156355 4.652866 33 O 10.390919 9.222496 9.222496 7.243320 4.890529 34 H 10.987490 10.180732 10.180732 8.611162 6.817188 35 H 12.618473 11.527426 11.527426 9.623287 7.326607 36 H 15.013232 13.950739 13.950739 12.071129 9.774781 37 H 17.019909 16.056650 16.056650 14.273967 12.071129 38 H 19.399744 18.615899 18.615899 17.019909 15.013232 39 H 18.615899 17.789565 17.699655 16.056650 13.950739 40 H 18.615899 17.699655 17.789565 16.056650 13.950739 31 32 33 34 35 31 H 0.000000 32 H 3.055233 0.000000 33 O 2.454337 3.351257 0.000000 34 H 4.660520 2.539687 3.351257 0.000000 35 H 4.876977 4.660520 2.454337 3.055233 0.000000 36 H 7.326607 6.817188 4.890529 4.652866 2.451079 37 H 9.623287 8.611162 7.243320 6.156355 4.795190 38 H 12.618473 10.987490 10.390919 8.453145 8.038267 39 H 11.527426 10.180732 9.222496 7.661312 6.823543 40 H 11.527426 10.180732 9.222496 7.661312 6.823543 36 37 38 39 40 36 H 0.000000 37 H 2.487419 0.000000 38 H 5.980709 3.572952 0.000000 39 H 4.648964 2.274137 1.784073 0.000000 40 H 4.648964 2.274137 1.784073 1.786292 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.837447 -0.601580 2 8 0 -0.000000 7.640138 -1.451455 3 6 0 -0.000000 6.353178 -0.795072 4 6 0 -0.000000 6.245610 0.605649 5 6 0 -0.000000 4.973160 1.203047 6 6 0 -0.000000 3.808101 0.410323 7 6 0 -0.000000 3.935519 -0.996928 8 6 0 -0.000000 5.203054 -1.598790 9 1 0 -0.000000 5.297448 -2.680936 10 1 0 -0.000000 3.053826 -1.627379 11 6 0 0.000000 2.456663 1.095834 12 6 0 0.000000 1.302897 0.444383 13 6 0 0.000000 0.000000 1.212176 14 6 0 -0.000000 -1.302897 0.444383 15 6 0 -0.000000 -2.456663 1.095834 16 6 0 -0.000000 -3.808101 0.410323 17 6 0 -0.000000 -4.973160 1.203047 18 6 0 -0.000000 -6.245610 0.605649 19 6 0 -0.000000 -6.353178 -0.795072 20 6 0 -0.000000 -5.203054 -1.598790 21 6 0 -0.000000 -3.935519 -0.996928 22 1 0 -0.000000 -3.053826 -1.627379 23 1 0 -0.000000 -5.297448 -2.680936 24 8 0 -0.000000 -7.640138 -1.451455 25 6 0 -0.000000 -8.837447 -0.601580 26 1 0 0.000000 -9.699872 -1.264881 27 1 0 0.893146 -8.849828 0.024550 28 1 0 -0.893146 -8.849828 0.024550 29 1 0 0.000000 -7.136983 1.224614 30 1 0 0.000000 -4.887391 2.286021 31 1 0 0.000000 -2.438489 2.182734 32 1 0 -0.000000 -1.269844 -0.640157 33 8 0 0.000000 0.000000 2.461201 34 1 0 0.000000 1.269844 -0.640157 35 1 0 0.000000 2.438489 2.182734 36 1 0 0.000000 4.887391 2.286021 37 1 0 0.000000 7.136983 1.224614 38 1 0 0.000000 9.699872 -1.264881 39 1 0 -0.893146 8.849828 0.024550 40 1 0 0.893146 8.849828 0.024550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1965504 0.0591415 0.0563964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1460.3243820995 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 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= 702 RedAO= T EigKep= 1.05D-06 NBF= 257 97 105 243 NBsUse= 697 1.00D-06 EigRej= 6.16D-07 NBFU= 255 97 105 240 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385086/Gau-28791.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 (B2) (A1) (A1) (A1) (B2) (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) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) 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. 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) = -960.752160979 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0053 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 0.004880189 0.000000000 0.023954515 2 8 0.030410724 -0.000000001 0.009573479 3 6 -0.020546285 -0.000000000 -0.031079916 4 6 0.001928648 0.000000000 0.009836891 5 6 -0.014726422 0.000000000 0.003866498 6 6 0.021838365 -0.000000000 0.008434855 7 6 -0.005741159 -0.000000000 -0.018650620 8 6 0.007817121 -0.000000000 0.002215832 9 1 0.001794362 -0.000000000 -0.002404561 10 1 -0.000912246 -0.000000000 -0.002258091 11 6 -0.031425265 0.000000000 -0.027288469 12 6 0.020162458 -0.000000000 0.026296097 13 6 0.017445827 -0.000000001 -0.010072353 14 6 -0.012691859 -0.000000000 -0.030609250 15 6 0.007919875 0.000000000 0.040859313 16 6 0.003614384 -0.000000000 -0.023130006 17 6 -0.010711696 0.000000000 0.010820206 18 6 -0.007554674 0.000000000 -0.006588704 19 6 0.016642855 0.000000000 0.033333563 20 6 0.001989593 -0.000000000 -0.007877741 21 6 0.013281331 -0.000000000 0.014297299 22 1 0.001499441 -0.000000000 0.001919074 23 1 0.002979592 -0.000000000 -0.000351683 24 8 0.006914486 -0.000000001 -0.031123199 25 6 -0.018305124 0.000000000 -0.016203626 26 1 -0.004133509 0.000000000 -0.001641829 27 1 0.000945782 -0.000785715 0.000960204 28 1 0.000945782 0.000785715 0.000960204 29 1 -0.002870024 0.000000000 -0.002988567 30 1 -0.001792601 0.000000000 0.001186659 31 1 -0.000791518 0.000000000 0.001617357 32 1 -0.000432952 -0.000000000 -0.003714858 33 8 -0.029446694 0.000000001 0.017001057 34 1 0.003000686 -0.000000000 0.002232377 35 1 -0.001796432 0.000000000 -0.000123204 36 1 -0.001923977 0.000000000 0.000959108 37 1 0.001153164 0.000000000 0.003979797 38 1 -0.000644889 0.000000000 0.004400638 39 1 -0.000358670 0.000785715 -0.001299173 40 1 -0.000358670 -0.000785715 -0.001299173 ------------------------------------------------------------------- Cartesian Forces: Max 0.040859313 RMS 0.011560848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047692814 RMS 0.008544776 Search for a local minimum. Step number 2 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.73D-02 DEPred=-4.70D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0210D-01 Trust test= 1.01D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01283 Eigenvalues --- 0.01283 0.01519 0.01519 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01774 0.01774 0.01802 Eigenvalues --- 0.01802 0.03293 0.03293 0.09906 0.09922 Eigenvalues --- 0.10235 0.10235 0.15874 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 0.16000 0.16401 Eigenvalues --- 0.20593 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22264 0.22670 0.22974 0.23285 0.24000 Eigenvalues --- 0.24055 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26017 0.27277 0.28519 Eigenvalues --- 0.28519 0.29185 0.31213 0.32377 0.32377 Eigenvalues --- 0.32464 0.34801 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35184 0.38312 Eigenvalues --- 0.38317 0.38703 0.38948 0.41672 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.46844 0.64754 0.65116 0.74327 RFO step: Lambda=-1.39710364D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of 1.04541. Iteration 1 RMS(Cart)= 0.11269094 RMS(Int)= 0.00227056 Iteration 2 RMS(Cart)= 0.00442414 RMS(Int)= 0.00009161 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00009150 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009150 ClnCor: largest displacement from symmetrization is 1.16D-07 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77464 -0.02531 -0.06267 -0.03223 -0.09490 2.67974 R2 2.05602 -0.00108 -0.00395 0.00135 -0.00260 2.05343 R3 2.06136 0.00085 0.00163 0.00172 0.00335 2.06471 R4 2.06136 0.00085 0.00163 0.00172 0.00335 2.06471 R5 2.73005 -0.04769 -0.10928 -0.07759 -0.18688 2.54318 R6 2.65477 -0.01230 -0.03883 0.01242 -0.02642 2.62836 R7 2.65151 -0.01183 -0.04224 0.02042 -0.02182 2.62969 R8 2.65640 -0.01396 -0.03713 0.00156 -0.03556 2.62084 R9 2.05074 -0.00387 -0.00948 -0.00389 -0.01337 2.03737 R10 2.66296 -0.01095 -0.03027 0.00309 -0.02718 2.63578 R11 2.05293 -0.00215 -0.00718 0.00145 -0.00573 2.04720 R12 2.67020 -0.00965 -0.02270 -0.00476 -0.02746 2.64274 R13 2.86361 -0.02620 -0.04868 -0.08151 -0.13019 2.73342 R14 2.65160 -0.01764 -0.04214 -0.00742 -0.04956 2.60204 R15 2.04828 -0.00216 -0.01204 0.01056 -0.00148 2.04680 R16 2.05272 -0.00264 -0.00740 -0.00091 -0.00831 2.04441 R17 2.50384 0.01726 0.03156 0.00065 0.03222 2.53606 R18 2.05423 -0.00151 -0.00582 0.00248 -0.00334 2.05089 R19 2.85783 -0.01825 -0.05473 -0.01538 -0.07011 2.78772 R20 2.05043 -0.00138 -0.00979 0.01072 0.00092 2.05136 R21 2.85783 -0.01825 -0.05473 -0.01538 -0.07011 2.78772 R22 2.36032 -0.03400 -0.05131 -0.00752 -0.05883 2.30148 R23 2.50384 0.01726 0.03156 0.00065 0.03222 2.53606 R24 2.05043 -0.00138 -0.00979 0.01072 0.00092 2.05136 R25 2.86361 -0.02620 -0.04868 -0.08151 -0.13019 2.73342 R26 2.05423 -0.00151 -0.00582 0.00248 -0.00334 2.05089 R27 2.66296 -0.01095 -0.03027 0.00309 -0.02718 2.63578 R28 2.67020 -0.00965 -0.02270 -0.00476 -0.02746 2.64274 R29 2.65640 -0.01396 -0.03713 0.00156 -0.03556 2.62084 R30 2.05293 -0.00215 -0.00718 0.00145 -0.00573 2.04720 R31 2.65477 -0.01230 -0.03883 0.01242 -0.02642 2.62836 R32 2.05074 -0.00387 -0.00948 -0.00389 -0.01337 2.03737 R33 2.65151 -0.01183 -0.04224 0.02042 -0.02182 2.62969 R34 2.73005 -0.04769 -0.10928 -0.07759 -0.18688 2.54318 R35 2.65160 -0.01764 -0.04214 -0.00742 -0.04956 2.60204 R36 2.05272 -0.00264 -0.00740 -0.00091 -0.00831 2.04441 R37 2.04828 -0.00216 -0.01204 0.01056 -0.00148 2.04680 R38 2.77464 -0.02531 -0.06267 -0.03223 -0.09490 2.67974 R39 2.05602 -0.00108 -0.00395 0.00135 -0.00260 2.05343 R40 2.06136 0.00085 0.00163 0.00172 0.00335 2.06471 R41 2.06136 0.00085 0.00163 0.00172 0.00335 2.06471 A1 1.86869 -0.00795 -0.04385 0.00881 -0.03505 1.83363 A2 1.91931 0.00276 0.00907 0.01274 0.02151 1.94082 A3 1.91931 0.00276 0.00907 0.01274 0.02151 1.94082 A4 1.91871 0.00094 0.00845 -0.01362 -0.00518 1.91353 A5 1.91871 0.00094 0.00845 -0.01362 -0.00518 1.91353 A6 1.91856 0.00039 0.00829 -0.00667 0.00109 1.91965 A7 2.05267 -0.00446 -0.04362 0.05578 0.01216 2.06483 A8 2.11908 0.01277 0.02580 0.04524 0.07105 2.19012 A9 2.06003 -0.01326 -0.03593 -0.02789 -0.06380 1.99623 A10 2.10408 0.00049 0.01012 -0.01735 -0.00724 2.09684 A11 2.08638 -0.00203 -0.00838 0.00091 -0.00748 2.07890 A12 2.10111 0.00254 0.00702 0.01048 0.01750 2.11861 A13 2.09570 -0.00050 0.00136 -0.01139 -0.01002 2.08568 A14 2.10519 0.00353 0.01129 0.00655 0.01785 2.12304 A15 2.08877 -0.00172 -0.00588 -0.00224 -0.00813 2.08064 A16 2.08922 -0.00180 -0.00541 -0.00431 -0.00972 2.07950 A17 2.07796 -0.00468 -0.01718 -0.00145 -0.01862 2.05934 A18 2.07470 -0.00220 -0.02058 0.02604 0.00545 2.08015 A19 2.13052 0.00688 0.03777 -0.02458 0.01318 2.14370 A20 2.10440 0.00260 0.01046 -0.00168 0.00879 2.11319 A21 2.10125 -0.00015 0.00717 -0.01562 -0.00845 2.09280 A22 2.07753 -0.00245 -0.01763 0.01730 -0.00033 2.07720 A23 2.08836 0.00010 -0.00631 0.01303 0.00671 2.09507 A24 2.09371 -0.00151 -0.00071 -0.01422 -0.01493 2.07878 A25 2.10111 0.00141 0.00702 0.00120 0.00822 2.10934 A26 2.15816 0.01468 0.06666 -0.01584 0.05082 2.20898 A27 2.05694 -0.00835 -0.03915 0.01022 -0.02894 2.02801 A28 2.06808 -0.00634 -0.02751 0.00563 -0.02188 2.04620 A29 2.09507 0.00246 0.00071 0.01989 0.02060 2.11568 A30 2.11527 0.00233 0.02182 -0.02183 -0.00001 2.11526 A31 2.07284 -0.00480 -0.02253 0.00194 -0.02060 2.05225 A32 2.07657 -0.01001 -0.01864 -0.03865 -0.05729 2.01928 A33 2.10331 0.00500 0.00932 0.01933 0.02864 2.13195 A34 2.10331 0.00500 0.00932 0.01933 0.02864 2.13195 A35 2.09507 0.00246 0.00071 0.01989 0.02060 2.11568 A36 2.07284 -0.00480 -0.02253 0.00194 -0.02060 2.05225 A37 2.11527 0.00233 0.02182 -0.02183 -0.00001 2.11526 A38 2.15816 0.01468 0.06666 -0.01584 0.05082 2.20898 A39 2.06808 -0.00634 -0.02751 0.00563 -0.02188 2.04620 A40 2.05694 -0.00835 -0.03915 0.01022 -0.02894 2.02801 A41 2.07470 -0.00220 -0.02058 0.02604 0.00545 2.08015 A42 2.13052 0.00688 0.03777 -0.02458 0.01318 2.14370 A43 2.07796 -0.00468 -0.01718 -0.00145 -0.01862 2.05934 A44 2.10519 0.00353 0.01129 0.00655 0.01785 2.12304 A45 2.08922 -0.00180 -0.00541 -0.00431 -0.00972 2.07950 A46 2.08877 -0.00172 -0.00588 -0.00224 -0.00813 2.08064 A47 2.08638 -0.00203 -0.00838 0.00091 -0.00748 2.07890 A48 2.09570 -0.00050 0.00136 -0.01139 -0.01002 2.08568 A49 2.10111 0.00254 0.00702 0.01048 0.01750 2.11861 A50 2.10408 0.00049 0.01012 -0.01735 -0.00724 2.09684 A51 2.11908 0.01277 0.02580 0.04524 0.07105 2.19012 A52 2.06003 -0.01326 -0.03593 -0.02789 -0.06380 1.99623 A53 2.08836 0.00010 -0.00631 0.01303 0.00671 2.09507 A54 2.09371 -0.00151 -0.00071 -0.01422 -0.01493 2.07878 A55 2.10111 0.00141 0.00702 0.00120 0.00822 2.10934 A56 2.10440 0.00260 0.01046 -0.00168 0.00879 2.11319 A57 2.10125 -0.00015 0.00717 -0.01562 -0.00845 2.09280 A58 2.07753 -0.00245 -0.01763 0.01730 -0.00033 2.07720 A59 2.05267 -0.00446 -0.04362 0.05578 0.01216 2.06483 A60 1.86869 -0.00795 -0.04385 0.00881 -0.03505 1.83363 A61 1.91931 0.00276 0.00907 0.01274 0.02151 1.94082 A62 1.91931 0.00276 0.00907 0.01274 0.02151 1.94082 A63 1.91871 0.00094 0.00845 -0.01362 -0.00518 1.91353 A64 1.91871 0.00094 0.00845 -0.01362 -0.00518 1.91353 A65 1.91856 0.00039 0.00829 -0.00667 0.00109 1.91965 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.05754 -0.00202 -0.01081 -0.00406 -0.01528 -1.07282 D3 1.05754 0.00202 0.01081 0.00406 0.01528 1.07282 D4 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D5 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D19 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D39 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D59 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D62 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D63 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D64 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D65 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D68 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D72 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D73 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D74 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D75 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D78 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D79 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D80 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D81 -1.05754 -0.00202 -0.01081 -0.00406 -0.01528 -1.07282 D82 1.05754 0.00202 0.01081 0.00406 0.01528 1.07282 Item Value Threshold Converged? Maximum Force 0.047693 0.000450 NO RMS Force 0.008545 0.000300 NO Maximum Displacement 0.622798 0.001800 NO RMS Displacement 0.113816 0.001200 NO Predicted change in Energy=-2.704386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265997 -0.000000 0.098957 2 8 0 0.241925 0.000000 1.516811 3 6 0 1.415794 0.000000 2.174978 4 6 0 2.673908 -0.000000 1.581969 5 6 0 3.800870 -0.000000 2.390310 6 6 0 3.703337 -0.000000 3.781690 7 6 0 2.425580 0.000000 4.350092 8 6 0 1.296852 0.000000 3.561460 9 1 0 0.310085 0.000000 4.004976 10 1 0 2.313737 0.000000 5.427424 11 6 0 4.913774 -0.000000 4.573586 12 6 0 4.992695 -0.000000 5.913289 13 6 0 6.297050 -0.000000 6.602396 14 6 0 6.241658 -0.000000 8.076555 15 6 0 7.362414 -0.000000 8.814754 16 6 0 7.442996 -0.000000 10.258971 17 6 0 8.696734 -0.000000 10.870195 18 6 0 8.833297 -0.000000 12.250343 19 6 0 7.690679 0.000000 13.043398 20 6 0 6.430479 0.000000 12.453164 21 6 0 6.311868 0.000000 11.081340 22 1 0 5.322950 0.000000 10.639533 23 1 0 5.553000 0.000000 13.085971 24 8 0 7.673733 0.000000 14.389081 25 6 0 8.913667 0.000000 15.077161 26 1 0 8.651380 0.000000 16.131658 27 1 0 9.495247 -0.894939 14.843448 28 1 0 9.495247 0.894939 14.843448 29 1 0 9.819363 -0.000000 12.686270 30 1 0 9.585631 -0.000000 10.250943 31 1 0 8.308022 -0.000000 8.282149 32 1 0 5.261327 0.000000 8.542744 33 8 0 7.351776 -0.000000 5.993450 34 1 0 4.098798 0.000000 6.529185 35 1 0 5.847828 -0.000000 4.020967 36 1 0 4.781607 -0.000000 1.930129 37 1 0 2.789418 -0.000000 0.510047 38 1 0 -0.778368 0.000000 -0.201144 39 1 0 0.759188 0.894939 -0.287849 40 1 0 0.759188 -0.894939 -0.287849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418059 0.000000 3 C 2.373161 1.345790 0.000000 4 C 2.827961 2.432856 1.390867 0.000000 5 C 4.212556 3.664572 2.394777 1.386888 0.000000 6 C 5.037641 4.136550 2.795421 2.428682 1.394794 7 C 4.768223 3.577126 2.398080 2.779240 2.394195 8 C 3.612698 2.300752 1.391575 2.411363 2.764362 9 H 3.906268 2.489098 2.138103 3.385059 3.846131 10 H 5.708397 4.425528 3.374123 3.862285 3.381660 11 C 6.451677 5.583014 4.241366 3.737214 2.450561 12 C 7.493206 6.472931 5.173895 4.912953 3.719116 13 C 8.869517 7.907447 6.590045 6.191272 4.896181 14 C 9.967476 8.889714 7.623488 7.410025 6.187957 15 C 11.239406 10.196143 8.913412 8.619470 7.345616 16 C 12.439261 11.326111 10.083557 9.901241 8.670693 17 C 13.678336 12.608314 11.341027 11.070030 9.791727 18 C 14.867912 13.748468 12.511288 12.318777 11.070030 19 C 14.922615 13.723925 12.549770 12.511288 11.341027 20 C 13.806783 12.565906 11.436266 11.501943 10.400763 21 C 12.536558 11.328037 10.163406 10.172158 9.046497 22 H 11.690873 10.442263 9.322798 9.436996 8.388468 23 H 14.021944 12.730003 11.669029 11.858804 10.838225 24 O 16.096031 14.863617 13.723925 13.748468 12.608314 25 C 17.295340 16.096031 14.922615 14.867912 13.678336 26 H 18.093152 16.861574 15.720771 15.729705 14.572306 27 H 17.417807 16.248820 15.052197 14.939826 13.722518 28 H 17.417807 16.248820 15.052197 14.939826 13.722518 29 H 15.802128 14.713400 13.457609 13.204659 11.925982 30 H 13.781088 12.790227 11.487709 11.087065 9.759765 31 H 11.473396 10.527665 9.208711 8.754179 7.418099 32 H 9.810752 8.634705 7.438855 7.426111 6.323399 33 O 9.217012 8.401802 7.058089 6.429900 5.058809 34 H 7.485867 6.324505 5.114453 5.148326 4.149584 35 H 6.821949 6.139783 4.801104 4.002808 2.617074 36 H 4.872773 4.558458 3.374707 2.136260 1.083333 37 H 2.556687 2.739214 2.158434 1.078128 2.135047 38 H 1.086627 1.998091 3.234239 3.885576 5.261659 39 H 1.092599 2.079730 2.701400 2.821930 4.150335 40 H 1.092599 2.079730 2.701400 2.821930 4.150335 6 7 8 9 10 6 C 0.000000 7 C 1.398479 0.000000 8 C 2.416541 1.376941 0.000000 9 H 3.400590 2.143461 1.081857 0.000000 10 H 2.153933 1.083122 2.125059 2.457230 0.000000 11 C 1.446464 2.498212 3.755866 4.638672 2.736646 12 C 2.491216 3.005606 4.380680 5.056531 2.722661 13 C 3.831936 4.478969 5.852289 6.526128 4.152992 14 C 4.988881 5.333758 6.696057 7.194533 4.737769 15 C 6.222586 6.656240 8.024222 8.536352 6.079732 16 C 7.479320 7.751730 9.090201 9.486353 7.046499 17 C 8.670693 9.046497 10.400763 10.838225 8.388468 18 C 9.901241 10.172158 11.501943 11.858804 9.436996 19 C 10.083557 10.163406 11.436266 11.669029 9.322798 20 C 9.090201 9.038749 10.267255 10.432215 8.143008 21 C 7.751730 7.772576 9.038749 9.278811 6.924725 22 H 7.046499 6.924725 8.143008 8.315417 6.018425 23 H 9.486353 9.278811 10.432215 10.485830 8.315417 24 O 11.326111 11.328037 12.565906 12.730003 10.442263 25 C 12.439261 12.536558 13.806783 14.021944 11.690873 26 H 13.304317 13.325385 14.563618 14.718480 12.439709 27 H 12.518372 12.684307 13.974901 14.235189 11.875880 28 H 12.518372 12.684307 13.974901 14.235189 11.875880 29 H 10.802653 11.142706 12.485807 12.875995 10.441517 30 H 8.743719 9.278274 10.651434 11.182480 8.726212 31 H 6.438731 7.075606 8.452303 9.069797 6.639346 32 H 5.009488 5.061600 6.366338 6.716111 4.288765 33 O 4.266496 5.193076 6.525081 7.317066 5.069736 34 H 2.775809 2.747382 4.081458 4.552580 2.097694 35 H 2.157799 3.438038 4.574115 5.537766 3.803672 36 H 2.142650 3.377438 3.847695 4.929452 4.280357 37 H 3.396896 3.857243 3.396892 4.285046 4.940331 38 H 5.995719 5.565881 4.296944 4.344672 6.421985 39 H 5.101968 5.008820 3.988380 4.408056 5.990149 40 H 5.101968 5.008820 3.988380 4.408056 5.990149 11 12 13 14 15 11 C 0.000000 12 C 1.342025 0.000000 13 C 2.455509 1.475199 0.000000 14 C 3.746207 2.497924 1.475199 0.000000 15 C 4.897279 3.746207 2.455509 1.342025 0.000000 16 C 6.222586 4.988881 3.831936 2.491216 1.446464 17 C 7.345616 6.187957 4.896181 3.719116 2.450561 18 C 8.619470 7.410025 6.191272 4.912953 3.737214 19 C 8.913412 7.623488 6.590045 5.173895 4.241366 20 C 8.024222 6.696057 5.852289 4.380680 3.755866 21 C 6.656240 5.333758 4.478969 3.005606 2.498212 22 H 6.079732 4.737769 4.152992 2.722661 2.736646 23 H 8.536352 7.194533 6.526128 5.056531 4.638672 24 O 10.196143 8.889714 7.907447 6.472931 5.583014 25 C 11.239406 9.967476 8.869517 7.493206 6.451677 26 H 12.147376 10.853619 9.815788 8.407821 7.429571 27 H 11.280997 10.040998 8.885061 7.561588 6.457171 28 H 11.280997 10.040998 8.885061 7.561588 6.457171 29 H 9.480530 8.316850 7.029951 5.835191 4.585329 30 H 7.352457 6.317460 4.911889 3.988750 2.646759 31 H 5.027361 4.074665 2.620225 2.076568 1.085285 32 H 3.984346 2.643142 2.199471 1.085533 2.118621 33 O 2.821324 2.360442 1.217892 2.360442 2.821324 34 H 2.118621 1.085533 2.199471 2.643142 3.984346 35 H 1.085285 2.076568 2.620225 4.074665 5.027361 36 H 2.646759 3.988750 4.911889 6.317460 7.352457 37 H 4.585329 5.835191 7.029951 8.316850 9.480530 38 H 7.429571 8.407821 9.815788 10.853619 12.147376 39 H 6.457171 7.561588 8.885061 10.040998 11.280997 40 H 6.457171 7.561588 8.885061 10.040998 11.280997 16 17 18 19 20 16 C 0.000000 17 C 1.394794 0.000000 18 C 2.428682 1.386888 0.000000 19 C 2.795421 2.394777 1.390867 0.000000 20 C 2.416541 2.764362 2.411363 1.391575 0.000000 21 C 1.398479 2.394195 2.779240 2.398080 1.376941 22 H 2.153933 3.381660 3.862285 3.374123 2.125059 23 H 3.400590 3.846131 3.385059 2.138103 1.081857 24 O 4.136550 3.664572 2.432856 1.345790 2.300752 25 C 5.037641 4.212556 2.827961 2.373161 3.612698 26 H 5.995719 5.261659 3.885576 3.234239 4.296944 27 H 5.101968 4.150335 2.821930 2.701400 3.988380 28 H 5.101968 4.150335 2.821930 2.701400 3.988380 29 H 3.396896 2.135047 1.078128 2.158434 3.396892 30 H 2.142650 1.083333 2.136260 3.374707 3.847695 31 H 2.157799 2.617074 4.002808 4.801104 4.574115 32 H 2.775809 4.149584 5.148326 5.114453 4.081458 33 O 4.266496 5.058809 6.429900 7.058089 6.525081 34 H 5.009488 6.323399 7.426111 7.438855 6.366338 35 H 6.438731 7.418099 8.754179 9.208711 8.452303 36 H 8.743719 9.759765 11.087065 11.487709 10.651434 37 H 10.802653 11.925982 13.204659 13.457609 12.485807 38 H 13.304317 14.572306 15.729705 15.720771 14.563618 39 H 12.518372 13.722518 14.939826 15.052197 13.974901 40 H 12.518372 13.722518 14.939826 15.052197 13.974901 21 22 23 24 25 21 C 0.000000 22 H 1.083122 0.000000 23 H 2.143461 2.457230 0.000000 24 O 3.577126 4.425528 2.489098 0.000000 25 C 4.768223 5.708397 3.906268 1.418059 0.000000 26 H 5.565881 6.421985 4.344672 1.998091 1.086627 27 H 5.008820 5.990149 4.408056 2.079730 1.092599 28 H 5.008820 5.990149 4.408056 2.079730 1.092599 29 H 3.857243 4.940331 4.285046 2.739214 2.556687 30 H 3.377438 4.280357 4.929452 4.558458 4.872773 31 H 3.438038 3.803672 5.537766 6.139783 6.821949 32 H 2.747382 2.097694 4.552580 6.324505 7.485867 33 O 5.193076 5.069736 7.317066 8.401802 9.217012 34 H 5.061600 4.288765 6.716111 8.634705 9.810752 35 H 7.075606 6.639346 9.069797 10.527665 11.473396 36 H 9.278274 8.726212 11.182480 12.790227 13.781088 37 H 11.142706 10.441517 12.875995 14.713400 15.802128 38 H 13.325385 12.439709 14.718480 16.861574 18.093152 39 H 12.684307 11.875880 14.235189 16.248820 17.417807 40 H 12.684307 11.875880 14.235189 16.248820 17.417807 26 27 28 29 30 26 H 0.000000 27 H 1.781155 0.000000 28 H 1.781155 1.789878 0.000000 29 H 3.637978 2.357835 2.357835 0.000000 30 H 5.954464 4.679764 4.679764 2.446518 0.000000 31 H 7.857015 6.727634 6.727634 4.656225 2.347005 32 H 8.311683 7.643682 7.643682 6.159911 4.649468 33 O 10.221166 9.149746 9.149746 7.133220 4.807947 34 H 10.627017 9.952364 9.952364 8.404437 6.629994 35 H 12.430959 11.455596 11.455596 9.532081 7.265244 36 H 14.719327 13.775818 13.775818 11.877439 9.608049 37 H 16.685243 15.849778 15.849778 14.059891 11.877439 38 H 18.859496 18.239732 18.239732 16.685243 14.719327 39 H 18.239732 17.563557 17.472117 15.849778 13.775818 40 H 18.239732 17.472117 17.563557 15.849778 13.775818 31 32 33 34 35 31 H 0.000000 32 H 3.057820 0.000000 33 O 2.480434 3.296798 0.000000 34 H 4.559655 2.325058 3.296798 0.000000 35 H 4.920390 4.559655 2.480434 3.057820 0.000000 36 H 7.265244 6.629994 4.807947 4.649468 2.347005 37 H 9.532081 8.404437 7.133220 6.159911 4.656225 38 H 12.430959 10.627017 10.221166 8.311683 7.857015 39 H 11.455596 9.952364 9.149746 7.643682 6.727634 40 H 11.455596 9.952364 9.149746 7.643682 6.727634 36 37 38 39 40 36 H 0.000000 37 H 2.446518 0.000000 38 H 5.954464 3.637978 0.000000 39 H 4.679764 2.357835 1.781155 0.000000 40 H 4.679764 2.357835 1.781155 1.789878 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.647670 -0.716189 2 8 0 -0.000000 7.431808 -1.445964 3 6 0 -0.000000 6.274885 -0.758447 4 6 0 -0.000000 6.159389 0.627617 5 6 0 -0.000000 4.895864 1.199424 6 6 0 -0.000000 3.739660 0.419267 7 6 0 -0.000000 3.886288 -0.971504 8 6 0 -0.000000 5.133628 -1.554695 9 1 0 -0.000000 5.242915 -2.631018 10 1 0 -0.000000 3.009213 -1.607028 11 6 0 -0.000000 2.448639 1.071589 12 6 0 -0.000000 1.248962 0.470085 13 6 0 -0.000000 -0.000000 1.255136 14 6 0 -0.000000 -1.248962 0.470085 15 6 0 -0.000000 -2.448639 1.071589 16 6 0 -0.000000 -3.739660 0.419267 17 6 0 -0.000000 -4.895864 1.199424 18 6 0 -0.000000 -6.159389 0.627617 19 6 0 -0.000000 -6.274885 -0.758447 20 6 0 -0.000000 -5.133628 -1.554695 21 6 0 -0.000000 -3.886288 -0.971504 22 1 0 -0.000000 -3.009213 -1.607028 23 1 0 -0.000000 -5.242915 -2.631018 24 8 0 -0.000000 -7.431808 -1.445964 25 6 0 -0.000000 -8.647670 -0.716189 26 1 0 0.000000 -9.429748 -1.470586 27 1 0 0.894939 -8.736059 -0.095670 28 1 0 -0.894939 -8.736059 -0.095670 29 1 0 0.000000 -7.029946 1.263612 30 1 0 0.000000 -4.804024 2.278857 31 1 0 -0.000000 -2.460195 2.156813 32 1 0 0.000000 -1.162529 -0.612001 33 8 0 -0.000000 -0.000000 2.473028 34 1 0 0.000000 1.162529 -0.612001 35 1 0 0.000000 2.460195 2.156813 36 1 0 0.000000 4.804024 2.278857 37 1 0 0.000000 7.029946 1.263612 38 1 0 0.000000 9.429748 -1.470586 39 1 0 -0.894939 8.736059 -0.095670 40 1 0 0.894939 8.736059 -0.095670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1974578 0.0614130 0.0584607 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1486.6339994131 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 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= 702 RedAO= T EigKep= 1.60D-06 NBF= 257 97 105 243 NBsUse= 695 1.00D-06 EigRej= 9.37D-07 NBFU= 254 97 105 239 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385086/Gau-28791.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 (B2) (A1) (A1) (A1) (B2) (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) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) 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. 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) = -960.773037252 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0037 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 -0.002954906 0.000000000 -0.000646221 2 8 -0.006630532 0.000000000 -0.007007759 3 6 0.000586067 0.000000000 0.001284576 4 6 0.001032936 -0.000000000 -0.001745344 5 6 0.000087197 -0.000000000 -0.001546859 6 6 0.004488078 -0.000000000 -0.001189337 7 6 -0.006586713 0.000000000 0.001861573 8 6 0.003444001 0.000000000 0.010288628 9 1 -0.000928509 0.000000000 -0.000847604 10 1 -0.000533499 0.000000000 -0.000706854 11 6 0.000044097 0.000000000 0.002354012 12 6 0.000372258 -0.000000000 0.000205808 13 6 -0.009887295 0.000000000 0.005708433 14 6 0.000007894 -0.000000000 -0.000425289 15 6 -0.002016585 0.000000000 -0.001215195 16 6 0.003274035 -0.000000000 -0.003292121 17 6 0.001383218 -0.000000000 0.000697915 18 6 0.002027980 -0.000000000 -0.000021877 19 6 -0.000819442 0.000000000 -0.001149838 20 6 -0.007188213 0.000000000 -0.008126906 21 6 -0.004905526 0.000000000 0.004773474 22 1 0.000345404 0.000000000 0.000815451 23 1 0.000269792 0.000000000 0.001227914 24 8 0.002753631 0.000000000 0.009246088 25 6 -0.000917809 0.000000000 0.002882134 26 1 0.001726923 -0.000000000 0.001253760 27 1 0.000862780 -0.000322835 -0.000031908 28 1 0.000862780 0.000322835 -0.000031908 29 1 0.001573424 -0.000000000 0.001109203 30 1 0.000425956 -0.000000000 -0.000315674 31 1 -0.000081377 -0.000000000 -0.001899121 32 1 0.000764390 -0.000000000 -0.001193362 33 8 0.013089694 -0.000000000 -0.007557338 34 1 0.001415677 -0.000000000 -0.000065300 35 1 0.001603998 -0.000000000 0.001020035 36 1 0.000486360 -0.000000000 -0.000211051 37 1 -0.000173885 -0.000000000 -0.001917227 38 1 -0.000222326 -0.000000000 -0.002122439 39 1 0.000459023 0.000322835 -0.000731236 40 1 0.000459023 -0.000322835 -0.000731236 ------------------------------------------------------------------- Cartesian Forces: Max 0.013089694 RMS 0.002887340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015114677 RMS 0.003130012 Search for a local minimum. Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.09D-02 DEPred=-2.70D-02 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 8.4853D-01 1.3176D+00 Trust test= 7.72D-01 RLast= 4.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01273 Eigenvalues --- 0.01273 0.01516 0.01516 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01779 0.01779 0.01819 Eigenvalues --- 0.01819 0.03293 0.03293 0.09652 0.09699 Eigenvalues --- 0.10377 0.10377 0.15769 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 0.16064 0.16388 Eigenvalues --- 0.20309 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22183 0.22962 0.22979 0.23651 0.24000 Eigenvalues --- 0.24777 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25465 0.27133 0.28519 0.28519 Eigenvalues --- 0.29001 0.29933 0.32221 0.32377 0.32377 Eigenvalues --- 0.32869 0.34803 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34936 0.35170 0.38216 Eigenvalues --- 0.38269 0.38673 0.39002 0.41565 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41888 Eigenvalues --- 0.49944 0.64633 0.64754 0.76247 RFO step: Lambda=-2.72659868D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.15881. Iteration 1 RMS(Cart)= 0.11831719 RMS(Int)= 0.00094236 Iteration 2 RMS(Cart)= 0.00801562 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00001911 RMS(Int)= 0.00001366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001366 ClnCor: largest displacement from symmetrization is 1.75D-07 for atom 39. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67974 0.00419 0.01507 -0.00794 0.00713 2.68687 R2 2.05343 0.00080 0.00041 0.00133 0.00175 2.05517 R3 2.06471 0.00073 -0.00053 0.00238 0.00185 2.06656 R4 2.06471 0.00073 -0.00053 0.00238 0.00185 2.06656 R5 2.54318 0.01325 0.02968 -0.00224 0.02744 2.57062 R6 2.62836 0.00352 0.00420 0.00144 0.00564 2.63400 R7 2.62969 0.01011 0.00346 0.01547 0.01894 2.64863 R8 2.62084 0.00403 0.00565 0.00085 0.00651 2.62735 R9 2.03737 0.00189 0.00212 0.00191 0.00403 2.04140 R10 2.63578 0.00466 0.00432 0.00378 0.00810 2.64388 R11 2.04720 0.00053 0.00091 0.00004 0.00095 2.04815 R12 2.64274 0.00851 0.00436 0.01187 0.01623 2.65897 R13 2.73342 0.00911 0.02068 0.00157 0.02224 2.75566 R14 2.60204 0.00241 0.00787 -0.00441 0.00345 2.60549 R15 2.04680 -0.00065 0.00024 -0.00224 -0.00200 2.04480 R16 2.04441 0.00050 0.00132 -0.00048 0.00084 2.04525 R17 2.53606 0.00290 -0.00512 0.00942 0.00431 2.54037 R18 2.05089 0.00086 0.00053 0.00129 0.00182 2.05271 R19 2.78772 0.00429 0.01113 -0.00222 0.00892 2.79664 R20 2.05136 -0.00120 -0.00015 -0.00308 -0.00322 2.04814 R21 2.78772 0.00429 0.01113 -0.00222 0.00892 2.79664 R22 2.30148 0.01511 0.00934 0.00698 0.01632 2.31781 R23 2.53606 0.00290 -0.00512 0.00942 0.00431 2.54037 R24 2.05136 -0.00120 -0.00015 -0.00308 -0.00322 2.04814 R25 2.73342 0.00911 0.02068 0.00157 0.02224 2.75566 R26 2.05089 0.00086 0.00053 0.00129 0.00182 2.05271 R27 2.63578 0.00466 0.00432 0.00378 0.00810 2.64388 R28 2.64274 0.00851 0.00436 0.01187 0.01623 2.65897 R29 2.62084 0.00403 0.00565 0.00085 0.00651 2.62735 R30 2.04720 0.00053 0.00091 0.00004 0.00095 2.04815 R31 2.62836 0.00352 0.00420 0.00144 0.00564 2.63400 R32 2.03737 0.00189 0.00212 0.00191 0.00403 2.04140 R33 2.62969 0.01011 0.00346 0.01547 0.01894 2.64863 R34 2.54318 0.01325 0.02968 -0.00224 0.02744 2.57062 R35 2.60204 0.00241 0.00787 -0.00441 0.00345 2.60549 R36 2.04441 0.00050 0.00132 -0.00048 0.00084 2.04525 R37 2.04680 -0.00065 0.00024 -0.00224 -0.00200 2.04480 R38 2.67974 0.00419 0.01507 -0.00794 0.00713 2.68687 R39 2.05343 0.00080 0.00041 0.00133 0.00175 2.05517 R40 2.06471 0.00073 -0.00053 0.00238 0.00185 2.06656 R41 2.06471 0.00073 -0.00053 0.00238 0.00185 2.06656 A1 1.83363 0.00304 0.00557 0.00565 0.01119 1.84482 A2 1.94082 0.00006 -0.00342 0.00510 0.00171 1.94253 A3 1.94082 0.00006 -0.00342 0.00510 0.00171 1.94253 A4 1.91353 -0.00104 0.00082 -0.00532 -0.00452 1.90901 A5 1.91353 -0.00104 0.00082 -0.00532 -0.00452 1.90901 A6 1.91965 -0.00097 -0.00017 -0.00508 -0.00520 1.91446 A7 2.06483 0.00287 -0.00193 0.00959 0.00766 2.07249 A8 2.19012 -0.00370 -0.01128 0.00202 -0.00926 2.18086 A9 1.99623 0.00730 0.01013 0.01116 0.02129 2.01752 A10 2.09684 -0.00359 0.00115 -0.01318 -0.01203 2.08481 A11 2.07890 0.00158 0.00119 0.00294 0.00414 2.08304 A12 2.11861 -0.00117 -0.00278 -0.00046 -0.00325 2.11536 A13 2.08568 -0.00040 0.00159 -0.00248 -0.00089 2.08478 A14 2.12304 0.00288 -0.00283 0.01357 0.01075 2.13379 A15 2.08064 -0.00143 0.00129 -0.00656 -0.00528 2.07537 A16 2.07950 -0.00146 0.00154 -0.00701 -0.00547 2.07403 A17 2.05934 -0.00370 0.00296 -0.01717 -0.01421 2.04512 A18 2.08015 -0.00141 -0.00086 -0.00442 -0.00528 2.07487 A19 2.14370 0.00511 -0.00209 0.02159 0.01950 2.16320 A20 2.11319 0.00111 -0.00140 0.00637 0.00496 2.11815 A21 2.09280 0.00006 0.00134 0.00015 0.00150 2.09429 A22 2.07720 -0.00117 0.00005 -0.00652 -0.00646 2.07074 A23 2.09507 0.00172 -0.00107 0.00747 0.00639 2.10146 A24 2.07878 -0.00204 0.00237 -0.01247 -0.01009 2.06869 A25 2.10934 0.00032 -0.00131 0.00500 0.00370 2.11304 A26 2.20898 0.00764 -0.00807 0.04205 0.03398 2.24296 A27 2.02801 -0.00208 0.00460 -0.01321 -0.00862 2.01939 A28 2.04620 -0.00556 0.00347 -0.02884 -0.02537 2.02083 A29 2.11568 0.00047 -0.00327 0.00564 0.00237 2.11805 A30 2.11526 0.00053 0.00000 0.00495 0.00495 2.12021 A31 2.05225 -0.00100 0.00327 -0.01059 -0.00732 2.04493 A32 2.01928 -0.00003 0.00910 -0.01139 -0.00229 2.01699 A33 2.13195 0.00002 -0.00455 0.00570 0.00115 2.13310 A34 2.13195 0.00002 -0.00455 0.00570 0.00115 2.13310 A35 2.11568 0.00047 -0.00327 0.00564 0.00237 2.11805 A36 2.05225 -0.00100 0.00327 -0.01059 -0.00732 2.04493 A37 2.11526 0.00053 0.00000 0.00495 0.00495 2.12021 A38 2.20898 0.00764 -0.00807 0.04205 0.03398 2.24296 A39 2.04620 -0.00556 0.00347 -0.02884 -0.02537 2.02083 A40 2.02801 -0.00208 0.00460 -0.01321 -0.00862 2.01939 A41 2.08015 -0.00141 -0.00086 -0.00442 -0.00528 2.07487 A42 2.14370 0.00511 -0.00209 0.02159 0.01950 2.16320 A43 2.05934 -0.00370 0.00296 -0.01717 -0.01421 2.04512 A44 2.12304 0.00288 -0.00283 0.01357 0.01075 2.13379 A45 2.07950 -0.00146 0.00154 -0.00701 -0.00547 2.07403 A46 2.08064 -0.00143 0.00129 -0.00656 -0.00528 2.07537 A47 2.07890 0.00158 0.00119 0.00294 0.00414 2.08304 A48 2.08568 -0.00040 0.00159 -0.00248 -0.00089 2.08478 A49 2.11861 -0.00117 -0.00278 -0.00046 -0.00325 2.11536 A50 2.09684 -0.00359 0.00115 -0.01318 -0.01203 2.08481 A51 2.19012 -0.00370 -0.01128 0.00202 -0.00926 2.18086 A52 1.99623 0.00730 0.01013 0.01116 0.02129 2.01752 A53 2.09507 0.00172 -0.00107 0.00747 0.00639 2.10146 A54 2.07878 -0.00204 0.00237 -0.01247 -0.01009 2.06869 A55 2.10934 0.00032 -0.00131 0.00500 0.00370 2.11304 A56 2.11319 0.00111 -0.00140 0.00637 0.00496 2.11815 A57 2.09280 0.00006 0.00134 0.00015 0.00150 2.09429 A58 2.07720 -0.00117 0.00005 -0.00652 -0.00646 2.07074 A59 2.06483 0.00287 -0.00193 0.00959 0.00766 2.07249 A60 1.83363 0.00304 0.00557 0.00565 0.01119 1.84482 A61 1.94082 0.00006 -0.00342 0.00510 0.00171 1.94253 A62 1.94082 0.00006 -0.00342 0.00510 0.00171 1.94253 A63 1.91353 -0.00104 0.00082 -0.00532 -0.00452 1.90901 A64 1.91353 -0.00104 0.00082 -0.00532 -0.00452 1.90901 A65 1.91965 -0.00097 -0.00017 -0.00508 -0.00520 1.91446 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07282 0.00058 0.00243 -0.00037 0.00213 -1.07070 D3 1.07282 -0.00058 -0.00243 0.00037 -0.00213 1.07070 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D6 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D7 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D20 -3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D41 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D42 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D46 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D48 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D58 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D59 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D60 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D61 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D65 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D66 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D71 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D72 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D73 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D74 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D75 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D76 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D77 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D78 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D81 -1.07282 0.00058 0.00243 -0.00037 0.00213 -1.07070 D82 1.07282 -0.00058 -0.00243 0.00037 -0.00213 1.07070 Item Value Threshold Converged? Maximum Force 0.015115 0.000450 NO RMS Force 0.003130 0.000300 NO Maximum Displacement 0.504907 0.001800 NO RMS Displacement 0.125668 0.001200 NO Predicted change in Energy=-2.309600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339775 -0.000000 -0.089357 2 8 0 0.241425 0.000000 1.329068 3 6 0 1.386000 0.000000 2.064184 4 6 0 2.675283 -0.000000 1.534491 5 6 0 3.766150 -0.000000 2.396483 6 6 0 3.618487 -0.000000 3.787751 7 6 0 2.305924 0.000000 4.294714 8 6 0 1.212374 0.000000 3.454983 9 1 0 0.204770 0.000000 3.850090 10 1 0 2.138972 0.000000 5.363820 11 6 0 4.813887 -0.000000 4.622897 12 6 0 4.897658 -0.000000 5.964589 13 6 0 6.206977 -0.000000 6.654400 14 6 0 6.149712 -0.000000 8.133209 15 6 0 7.269766 -0.000000 8.876603 16 6 0 7.395323 -0.000000 10.329422 17 6 0 8.674028 -0.000000 10.897177 18 6 0 8.875102 -0.000000 12.272892 19 6 0 7.771732 0.000000 13.124597 20 6 0 6.480452 0.000000 12.579562 21 6 0 6.299999 0.000000 11.212654 22 1 0 5.290649 0.000000 10.822686 23 1 0 5.634477 0.000000 13.254619 24 8 0 7.836074 0.000000 14.483386 25 6 0 9.113641 0.000000 15.107425 26 1 0 8.918566 0.000000 16.177338 27 1 0 9.684987 -0.894106 14.842765 28 1 0 9.684987 0.894106 14.842765 29 1 0 9.882707 -0.000000 12.662378 30 1 0 9.537046 -0.000000 10.241511 31 1 0 8.204339 -0.000000 8.322974 32 1 0 5.167016 0.000000 8.590364 33 8 0 7.269183 -0.000000 6.041135 34 1 0 4.010403 0.000000 6.587051 35 1 0 5.760631 -0.000000 4.090347 36 1 0 4.765483 -0.000000 1.976920 37 1 0 2.841780 -0.000000 0.467136 38 1 0 -0.684335 0.000000 -0.455373 39 1 0 0.854650 0.894106 -0.451828 40 1 0 0.854650 -0.894106 -0.451828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421830 0.000000 3 C 2.394227 1.360311 0.000000 4 C 2.844552 2.442511 1.393853 0.000000 5 C 4.233136 3.682806 2.403235 1.390331 0.000000 6 C 5.077590 4.177281 2.820406 2.442707 1.399082 7 C 4.804771 3.613477 2.412784 2.784827 2.394899 8 C 3.650174 2.337147 1.401595 2.414206 2.764451 9 H 3.941760 2.521289 2.141207 3.386065 3.846609 10 H 5.742321 4.458690 3.384460 3.866704 3.384198 11 C 6.497924 5.635310 4.277549 3.756579 2.460625 12 C 7.577899 6.570278 5.248324 4.956281 3.743219 13 C 8.938810 7.996685 6.656719 6.219834 4.907902 14 C 10.068067 9.011337 7.715311 7.457530 6.212198 15 C 11.331955 10.313237 9.001542 8.661171 7.366633 16 C 12.582993 11.497158 10.218911 9.981463 8.723671 17 C 13.789986 12.753725 11.451512 11.119571 9.815756 18 C 15.022550 13.939428 12.661137 12.399638 11.119571 19 C 15.160560 13.994286 12.771466 12.661137 11.451512 20 C 14.078687 12.864644 11.684461 11.682162 10.538621 21 C 12.777313 11.592739 10.384695 10.334671 9.173073 22 H 11.982647 10.752834 9.589455 9.649389 8.563001 23 H 14.356029 13.088307 11.969770 12.087938 11.017702 24 O 16.387780 15.189298 13.994286 13.939428 12.753725 25 C 17.547732 16.387780 15.160560 15.022550 13.789986 26 H 18.390242 17.197787 15.997521 15.918278 14.712558 27 H 17.638047 16.510612 15.263184 15.068031 13.810938 28 H 17.638047 16.510612 15.263184 15.068031 13.810938 29 H 15.927156 14.879457 13.583658 13.258086 11.949932 30 H 13.831725 12.877896 11.545919 11.085847 9.738979 31 H 11.516018 10.598241 9.255388 8.755225 7.404108 32 H 9.931758 8.774273 7.542355 7.482920 6.350322 33 O 9.252007 8.461262 7.101267 6.435353 5.055169 34 H 7.618919 6.469279 5.229132 5.225984 4.197680 35 H 6.845115 6.171409 4.821072 4.006467 2.616702 36 H 4.884301 4.570209 3.380610 2.136512 1.083836 37 H 2.563146 2.739484 2.160986 1.080263 2.139355 38 H 1.087551 2.010289 3.261051 3.904688 5.285820 39 H 1.093576 2.084960 2.722512 2.838942 4.170028 40 H 1.093576 2.084960 2.722512 2.838942 4.170028 6 7 8 9 10 6 C 0.000000 7 C 1.407066 0.000000 8 C 2.429015 1.378768 0.000000 9 H 3.414287 2.147682 1.082301 0.000000 10 H 2.161703 1.082063 2.121849 2.456118 0.000000 11 C 1.458235 2.529344 3.786148 4.673456 2.775633 12 C 2.524856 3.083110 4.458636 5.147261 2.823344 13 C 3.862377 4.559203 5.931469 6.625001 4.267817 14 C 5.028927 5.432196 6.801699 7.327172 4.873967 15 C 6.263246 6.755252 8.129327 8.670640 6.218093 16 C 7.553671 7.894282 9.245906 9.679142 7.230936 17 C 8.723671 9.173073 10.538621 11.017702 8.563001 18 C 9.981463 10.334671 11.682162 12.087938 9.649389 19 C 10.218911 10.384695 11.684461 11.969770 9.589455 20 C 9.245906 9.277143 10.536156 10.751179 8.421127 21 C 7.894282 7.988149 9.277143 9.558198 7.177952 22 H 7.230936 7.177952 8.421127 8.630368 6.303355 23 H 9.679142 9.558198 10.751179 10.859414 8.630368 24 O 11.497158 11.592739 12.864644 13.088307 10.752834 25 C 12.582993 12.777313 14.078687 14.356029 11.982647 26 H 13.475633 13.598668 14.874263 15.096068 12.763034 27 H 12.641803 12.903929 14.222032 14.543481 12.148752 28 H 12.641803 12.903929 14.222032 14.543481 12.148752 29 H 10.862755 11.288287 12.647165 13.088883 10.641164 30 H 8.756732 9.362345 10.740443 11.311129 8.861341 31 H 6.449673 7.142701 8.519677 9.165140 6.748723 32 H 5.046091 5.161245 6.481615 6.862513 4.424888 33 O 4.290142 5.261552 6.585827 7.396392 5.174729 34 H 2.826602 2.856581 4.199859 4.687621 2.235743 35 H 2.163410 3.460746 4.592420 5.561053 3.839029 36 H 2.143526 3.379585 3.848279 4.930402 4.285983 37 H 3.410243 3.864906 3.403262 4.289313 4.946863 38 H 6.043044 5.612930 4.346078 4.396308 6.467927 39 H 5.139285 5.043340 4.023750 4.441652 6.022514 40 H 5.139285 5.043340 4.023750 4.441652 6.022514 11 12 13 14 15 11 C 0.000000 12 C 1.344304 0.000000 13 C 2.463271 1.479918 0.000000 14 C 3.755892 2.504108 1.479918 0.000000 15 C 4.911757 3.755892 2.463271 1.344304 0.000000 16 C 6.263246 5.028927 3.862377 2.524856 1.458235 17 C 7.366633 6.212198 4.907902 3.743219 2.460625 18 C 8.661171 7.457530 6.219834 4.956281 3.756579 19 C 9.001542 7.715311 6.656719 5.248324 4.277549 20 C 8.129327 6.801699 5.931469 4.458636 3.786148 21 C 6.755252 5.432196 4.559203 3.083110 2.529344 22 H 6.218093 4.873967 4.267817 2.823344 2.775633 23 H 8.670640 7.327172 6.625001 5.147261 4.673456 24 O 10.313237 9.011337 7.996685 6.570278 5.635310 25 C 11.331955 10.068067 8.938810 7.577899 6.497924 26 H 12.261871 10.975789 9.901467 8.507323 7.484602 27 H 11.356617 10.126202 8.941214 7.636474 6.498293 28 H 11.356617 10.126202 8.941214 7.636474 6.498293 29 H 9.504009 8.349317 7.043209 5.869294 4.599951 30 H 7.340099 6.309991 4.894560 3.989858 2.646419 31 H 5.018539 4.061541 2.602612 2.063371 1.086247 32 H 3.983152 2.639555 2.197607 1.083827 2.122142 33 O 2.835468 2.372760 1.226530 2.372760 2.835468 34 H 2.122142 1.083827 2.197607 2.639555 3.983152 35 H 1.086247 2.063371 2.602612 4.061541 5.018539 36 H 2.646419 3.989858 4.894560 6.309991 7.340099 37 H 4.599951 5.869294 7.043209 8.349317 9.504009 38 H 7.484602 8.507323 9.901467 10.975789 12.261871 39 H 6.498293 7.636474 8.941214 10.126202 11.356617 40 H 6.498293 7.636474 8.941214 10.126202 11.356617 16 17 18 19 20 16 C 0.000000 17 C 1.399082 0.000000 18 C 2.442707 1.390331 0.000000 19 C 2.820406 2.403235 1.393853 0.000000 20 C 2.429015 2.764451 2.414206 1.401595 0.000000 21 C 1.407066 2.394899 2.784827 2.412784 1.378768 22 H 2.161703 3.384198 3.866704 3.384460 2.121849 23 H 3.414287 3.846609 3.386065 2.141207 1.082301 24 O 4.177281 3.682806 2.442511 1.360311 2.337147 25 C 5.077590 4.233136 2.844552 2.394227 3.650174 26 H 6.043044 5.285820 3.904688 3.261051 4.346078 27 H 5.139285 4.170028 2.838942 2.722512 4.023750 28 H 5.139285 4.170028 2.838942 2.722512 4.023750 29 H 3.410243 2.139355 1.080263 2.160986 3.403262 30 H 2.143526 1.083836 2.136512 3.380610 3.848279 31 H 2.163410 2.616702 4.006467 4.821072 4.592420 32 H 2.826602 4.197680 5.225984 5.229132 4.199859 33 O 4.290142 5.055169 6.435353 7.101267 6.585827 34 H 5.046091 6.350322 7.482920 7.542355 6.481615 35 H 6.449673 7.404108 8.755225 9.255388 8.519677 36 H 8.756732 9.738979 11.085847 11.545919 10.740443 37 H 10.862755 11.949932 13.258086 13.583658 12.647165 38 H 13.475633 14.712558 15.918278 15.997521 14.874263 39 H 12.641803 13.810938 15.068031 15.263184 14.222032 40 H 12.641803 13.810938 15.068031 15.263184 14.222032 21 22 23 24 25 21 C 0.000000 22 H 1.082063 0.000000 23 H 2.147682 2.456118 0.000000 24 O 3.613477 4.458690 2.521289 0.000000 25 C 4.804771 5.742321 3.941760 1.421830 0.000000 26 H 5.612930 6.467927 4.396308 2.010289 1.087551 27 H 5.043340 6.022514 4.441652 2.084960 1.093576 28 H 5.043340 6.022514 4.441652 2.084960 1.093576 29 H 3.864906 4.946863 4.289313 2.739484 2.563146 30 H 3.379585 4.285983 4.930402 4.570209 4.884301 31 H 3.460746 3.839029 5.561053 6.171409 6.845115 32 H 2.856581 2.235743 4.687621 6.469279 7.618919 33 O 5.261552 5.174729 7.396392 8.461262 9.252007 34 H 5.161245 4.424888 6.862513 8.774273 9.931758 35 H 7.142701 6.748723 9.165140 10.598241 11.516018 36 H 9.362345 8.861341 11.311129 12.877896 13.831725 37 H 11.288287 10.641164 13.088883 14.879457 15.927156 38 H 13.598668 12.763034 15.096068 17.197787 18.390242 39 H 12.903929 12.148752 14.543481 16.510612 17.638047 40 H 12.903929 12.148752 14.543481 16.510612 17.638047 26 27 28 29 30 26 H 0.000000 27 H 1.779863 0.000000 28 H 1.779863 1.788212 0.000000 29 H 3.644792 2.364870 2.364870 0.000000 30 H 5.967961 4.689654 4.689654 2.445420 0.000000 31 H 7.886771 6.745326 6.745326 4.652671 2.335999 32 H 8.463823 7.765566 7.765566 6.230492 4.671557 33 O 10.269521 9.170836 9.170836 7.118382 4.773506 34 H 10.773285 10.057692 10.057692 8.449471 6.625622 35 H 12.492714 11.481049 11.481049 9.511636 7.217903 36 H 14.795268 13.803294 13.803294 11.847573 9.543127 37 H 16.844517 15.946399 15.946399 14.081853 11.847573 38 H 19.205800 18.502846 18.502846 16.844517 14.795268 39 H 18.502846 17.750976 17.660675 15.946399 13.803294 40 H 18.502846 17.660675 17.750976 15.946399 13.803294 31 32 33 34 35 31 H 0.000000 32 H 3.049070 0.000000 33 O 2.466030 3.304191 0.000000 34 H 4.539001 2.313227 3.304191 0.000000 35 H 4.887416 4.539001 2.466030 3.049070 0.000000 36 H 7.217903 6.625622 4.773506 4.671557 2.335999 37 H 9.511636 8.449471 7.118382 6.230492 4.652671 38 H 12.492714 10.773285 10.269521 8.463823 7.886771 39 H 11.481049 10.057692 9.170836 7.765566 6.745326 40 H 11.481049 10.057692 9.170836 7.765566 6.745326 36 37 38 39 40 36 H 0.000000 37 H 2.445420 0.000000 38 H 5.967961 3.644792 0.000000 39 H 4.689654 2.364870 1.779863 0.000000 40 H 4.689654 2.364870 1.779863 1.788212 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.773866 -0.545318 2 8 0 -0.000000 7.594649 -1.339704 3 6 0 -0.000000 6.385733 -0.716031 4 6 0 0.000000 6.199819 0.665367 5 6 0 0.000000 4.907878 1.179090 6 6 0 0.000000 3.776836 0.355577 7 6 0 -0.000000 3.994074 -1.034618 8 6 0 -0.000000 5.268078 -1.561794 9 1 0 -0.000000 5.429707 -2.631959 10 1 0 -0.000000 3.151677 -1.713756 11 6 0 0.000000 2.455878 0.973250 12 6 0 0.000000 1.252054 0.374952 13 6 0 0.000000 0.000000 1.163950 14 6 0 -0.000000 -1.252054 0.374952 15 6 0 -0.000000 -2.455878 0.973250 16 6 0 -0.000000 -3.776836 0.355577 17 6 0 -0.000000 -4.907878 1.179090 18 6 0 -0.000000 -6.199819 0.665367 19 6 0 -0.000000 -6.385733 -0.716031 20 6 0 -0.000000 -5.268078 -1.561794 21 6 0 -0.000000 -3.994074 -1.034618 22 1 0 -0.000000 -3.151677 -1.713756 23 1 0 -0.000000 -5.429707 -2.631959 24 8 0 -0.000000 -7.594649 -1.339704 25 6 0 -0.000000 -8.773866 -0.545318 26 1 0 -0.000000 -9.602900 -1.249214 27 1 0 0.894106 -8.830337 0.081812 28 1 0 -0.894106 -8.830337 0.081812 29 1 0 0.000000 -7.040926 1.343236 30 1 0 0.000000 -4.771563 2.254319 31 1 0 0.000000 -2.443708 2.059429 32 1 0 -0.000000 -1.156613 -0.704665 33 8 0 0.000000 0.000000 2.390480 34 1 0 0.000000 1.156613 -0.704665 35 1 0 0.000000 2.443708 2.059429 36 1 0 0.000000 4.771563 2.254319 37 1 0 0.000000 7.040926 1.343236 38 1 0 0.000000 9.602900 -1.249214 39 1 0 -0.894106 8.830337 0.081812 40 1 0 0.894106 8.830337 0.081812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905988 0.0595333 0.0569495 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1475.9102001092 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 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= 702 RedAO= T EigKep= 1.85D-06 NBF= 257 97 105 243 NBsUse= 695 1.00D-06 EigRej= 9.79D-07 NBFU= 254 97 105 239 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385086/Gau-28791.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) 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. 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) = -960.775042947 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0041 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 -0.000046264 0.000000000 0.000175988 2 8 0.000704713 -0.000000000 0.000628404 3 6 -0.001083717 0.000000000 -0.000208010 4 6 -0.000081641 0.000000000 0.000132771 5 6 0.000357986 -0.000000000 -0.000166629 6 6 0.001988654 -0.000000000 0.000570229 7 6 -0.000976263 0.000000000 -0.000208413 8 6 0.000811609 -0.000000000 0.000782706 9 1 -0.000368462 0.000000000 0.000010545 10 1 0.000076913 0.000000000 0.000677017 11 6 -0.001776592 0.000000000 -0.000277120 12 6 -0.000771552 -0.000000000 -0.001347313 13 6 -0.000642826 0.000000000 0.000371135 14 6 0.000781031 0.000000000 0.001341841 15 6 -0.000648303 0.000000000 0.001677133 16 6 0.000500495 -0.000000000 -0.002007339 17 6 0.000323298 -0.000000000 -0.000226710 18 6 -0.000155803 0.000000000 0.000004318 19 6 -0.000361716 0.000000000 0.001042531 20 6 -0.000272038 -0.000000000 -0.001094227 21 6 -0.000307641 0.000000000 0.000949675 22 1 -0.000547857 0.000000000 -0.000405118 23 1 -0.000193363 0.000000000 0.000313825 24 8 -0.000191858 -0.000000000 -0.000924501 25 6 -0.000175542 0.000000000 -0.000047929 26 1 0.000155002 -0.000000000 0.000111737 27 1 0.000144793 -0.000042302 -0.000179771 28 1 0.000144793 0.000042302 -0.000179771 29 1 0.000392274 -0.000000000 0.000186667 30 1 0.000321029 -0.000000000 -0.000060225 31 1 0.000495678 -0.000000000 -0.000504544 32 1 -0.000496949 0.000000000 0.000314883 33 8 0.001052453 -0.000000000 -0.000607634 34 1 -0.000521171 0.000000000 0.000272929 35 1 0.000684787 -0.000000000 -0.000176998 36 1 0.000212671 -0.000000000 -0.000247907 37 1 0.000034479 -0.000000000 -0.000433053 38 1 -0.000019267 -0.000000000 -0.000190104 39 1 0.000228083 0.000042302 -0.000035509 40 1 0.000228083 -0.000042302 -0.000035509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007339 RMS 0.000538771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526789 RMS 0.000503401 Search for a local minimum. Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.01D-03 DEPred=-2.31D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4270D+00 3.3665D-01 Trust test= 8.68D-01 RLast= 1.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01266 Eigenvalues --- 0.01266 0.01513 0.01513 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01829 Eigenvalues --- 0.01829 0.03293 0.03293 0.09633 0.09677 Eigenvalues --- 0.10302 0.10302 0.15318 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 0.16002 0.16060 0.16369 Eigenvalues --- 0.20162 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22069 0.22954 0.22989 0.23659 0.24000 Eigenvalues --- 0.24774 0.24885 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25197 0.26751 0.28519 0.28519 Eigenvalues --- 0.29066 0.30924 0.32300 0.32377 0.32377 Eigenvalues --- 0.34512 0.34797 0.34805 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34957 0.37361 0.38197 Eigenvalues --- 0.38548 0.38729 0.39529 0.41250 0.41770 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41972 Eigenvalues --- 0.50938 0.64754 0.65186 0.75479 RFO step: Lambda=-1.24641633D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.06937. Iteration 1 RMS(Cart)= 0.01048501 RMS(Int)= 0.00001961 Iteration 2 RMS(Cart)= 0.00004992 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 9.06D-08 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68687 0.00011 -0.00049 0.00117 0.00067 2.68754 R2 2.05517 0.00008 -0.00012 0.00037 0.00025 2.05542 R3 2.06656 0.00015 -0.00013 0.00057 0.00044 2.06700 R4 2.06656 0.00015 -0.00013 0.00057 0.00044 2.06700 R5 2.57062 -0.00122 -0.00190 -0.00033 -0.00223 2.56838 R6 2.63400 0.00029 -0.00039 0.00101 0.00062 2.63462 R7 2.64863 0.00033 -0.00131 0.00229 0.00098 2.64961 R8 2.62735 -0.00014 -0.00045 0.00025 -0.00020 2.62714 R9 2.04140 0.00043 -0.00028 0.00155 0.00127 2.04267 R10 2.64388 0.00011 -0.00056 0.00097 0.00041 2.64429 R11 2.04815 0.00029 -0.00007 0.00084 0.00077 2.04892 R12 2.65897 0.00071 -0.00113 0.00314 0.00201 2.66098 R13 2.75566 -0.00253 -0.00154 -0.00536 -0.00690 2.74877 R14 2.60549 -0.00069 -0.00024 -0.00121 -0.00145 2.60404 R15 2.04480 0.00066 0.00014 0.00143 0.00157 2.04637 R16 2.04525 0.00035 -0.00006 0.00099 0.00093 2.04618 R17 2.54037 -0.00106 -0.00030 -0.00101 -0.00131 2.53906 R18 2.05271 0.00068 -0.00013 0.00195 0.00182 2.05453 R19 2.79664 0.00032 -0.00062 0.00192 0.00130 2.79794 R20 2.04814 0.00058 0.00022 0.00112 0.00134 2.04948 R21 2.79664 0.00032 -0.00062 0.00192 0.00130 2.79794 R22 2.31781 0.00122 -0.00113 0.00304 0.00191 2.31972 R23 2.54037 -0.00106 -0.00030 -0.00101 -0.00131 2.53906 R24 2.04814 0.00058 0.00022 0.00112 0.00134 2.04948 R25 2.75566 -0.00253 -0.00154 -0.00536 -0.00690 2.74877 R26 2.05271 0.00068 -0.00013 0.00195 0.00182 2.05453 R27 2.64388 0.00011 -0.00056 0.00097 0.00041 2.64429 R28 2.65897 0.00071 -0.00113 0.00314 0.00201 2.66098 R29 2.62735 -0.00014 -0.00045 0.00025 -0.00020 2.62714 R30 2.04815 0.00029 -0.00007 0.00084 0.00077 2.04892 R31 2.63400 0.00029 -0.00039 0.00101 0.00062 2.63462 R32 2.04140 0.00043 -0.00028 0.00155 0.00127 2.04267 R33 2.64863 0.00033 -0.00131 0.00229 0.00098 2.64961 R34 2.57062 -0.00122 -0.00190 -0.00033 -0.00223 2.56838 R35 2.60549 -0.00069 -0.00024 -0.00121 -0.00145 2.60404 R36 2.04525 0.00035 -0.00006 0.00099 0.00093 2.04618 R37 2.04480 0.00066 0.00014 0.00143 0.00157 2.04637 R38 2.68687 0.00011 -0.00049 0.00117 0.00067 2.68754 R39 2.05517 0.00008 -0.00012 0.00037 0.00025 2.05542 R40 2.06656 0.00015 -0.00013 0.00057 0.00044 2.06700 R41 2.06656 0.00015 -0.00013 0.00057 0.00044 2.06700 A1 1.84482 0.00037 -0.00078 0.00351 0.00273 1.84756 A2 1.94253 -0.00010 -0.00012 -0.00081 -0.00093 1.94160 A3 1.94253 -0.00010 -0.00012 -0.00081 -0.00093 1.94160 A4 1.90901 0.00002 0.00031 0.00032 0.00063 1.90964 A5 1.90901 0.00002 0.00031 0.00032 0.00063 1.90964 A6 1.91446 -0.00018 0.00036 -0.00228 -0.00192 1.91254 A7 2.07249 -0.00163 -0.00053 -0.00582 -0.00635 2.06614 A8 2.18086 -0.00121 0.00064 -0.00572 -0.00507 2.17578 A9 2.01752 0.00076 -0.00148 0.00502 0.00354 2.02105 A10 2.08481 0.00045 0.00083 0.00070 0.00154 2.08635 A11 2.08304 0.00006 -0.00029 0.00071 0.00042 2.08346 A12 2.11536 -0.00006 0.00023 -0.00077 -0.00054 2.11482 A13 2.08478 0.00001 0.00006 0.00006 0.00012 2.08491 A14 2.13379 -0.00066 -0.00075 -0.00160 -0.00235 2.13144 A15 2.07537 0.00018 0.00037 -0.00006 0.00031 2.07567 A16 2.07403 0.00048 0.00038 0.00166 0.00204 2.07607 A17 2.04512 0.00066 0.00099 0.00120 0.00219 2.04731 A18 2.07487 0.00057 0.00037 0.00123 0.00160 2.07646 A19 2.16320 -0.00122 -0.00135 -0.00243 -0.00378 2.15941 A20 2.11815 -0.00017 -0.00034 -0.00013 -0.00047 2.11768 A21 2.09429 -0.00010 -0.00010 -0.00044 -0.00054 2.09375 A22 2.07074 0.00027 0.00045 0.00057 0.00101 2.07176 A23 2.10146 -0.00033 -0.00044 -0.00088 -0.00132 2.10013 A24 2.06869 0.00004 0.00070 -0.00085 -0.00015 2.06855 A25 2.11304 0.00029 -0.00026 0.00173 0.00147 2.11451 A26 2.24296 -0.00108 -0.00236 -0.00106 -0.00342 2.23954 A27 2.01939 0.00073 0.00060 0.00234 0.00294 2.02233 A28 2.02083 0.00035 0.00176 -0.00128 0.00048 2.02131 A29 2.11805 -0.00064 -0.00016 -0.00262 -0.00279 2.11526 A30 2.12021 0.00024 -0.00034 0.00158 0.00124 2.12145 A31 2.04493 0.00040 0.00051 0.00104 0.00155 2.04648 A32 2.01699 0.00054 0.00016 0.00209 0.00225 2.01923 A33 2.13310 -0.00027 -0.00008 -0.00104 -0.00112 2.13198 A34 2.13310 -0.00027 -0.00008 -0.00104 -0.00112 2.13198 A35 2.11805 -0.00064 -0.00016 -0.00262 -0.00279 2.11526 A36 2.04493 0.00040 0.00051 0.00104 0.00155 2.04648 A37 2.12021 0.00024 -0.00034 0.00158 0.00124 2.12145 A38 2.24296 -0.00108 -0.00236 -0.00106 -0.00342 2.23954 A39 2.02083 0.00035 0.00176 -0.00128 0.00048 2.02131 A40 2.01939 0.00073 0.00060 0.00234 0.00294 2.02233 A41 2.07487 0.00057 0.00037 0.00123 0.00160 2.07646 A42 2.16320 -0.00122 -0.00135 -0.00243 -0.00378 2.15941 A43 2.04512 0.00066 0.00099 0.00120 0.00219 2.04731 A44 2.13379 -0.00066 -0.00075 -0.00160 -0.00235 2.13144 A45 2.07403 0.00048 0.00038 0.00166 0.00204 2.07607 A46 2.07537 0.00018 0.00037 -0.00006 0.00031 2.07567 A47 2.08304 0.00006 -0.00029 0.00071 0.00042 2.08346 A48 2.08478 0.00001 0.00006 0.00006 0.00012 2.08491 A49 2.11536 -0.00006 0.00023 -0.00077 -0.00054 2.11482 A50 2.08481 0.00045 0.00083 0.00070 0.00154 2.08635 A51 2.18086 -0.00121 0.00064 -0.00572 -0.00507 2.17578 A52 2.01752 0.00076 -0.00148 0.00502 0.00354 2.02105 A53 2.10146 -0.00033 -0.00044 -0.00088 -0.00132 2.10013 A54 2.06869 0.00004 0.00070 -0.00085 -0.00015 2.06855 A55 2.11304 0.00029 -0.00026 0.00173 0.00147 2.11451 A56 2.11815 -0.00017 -0.00034 -0.00013 -0.00047 2.11768 A57 2.09429 -0.00010 -0.00010 -0.00044 -0.00054 2.09375 A58 2.07074 0.00027 0.00045 0.00057 0.00101 2.07176 A59 2.07249 -0.00163 -0.00053 -0.00582 -0.00635 2.06614 A60 1.84482 0.00037 -0.00078 0.00351 0.00273 1.84756 A61 1.94253 -0.00010 -0.00012 -0.00081 -0.00093 1.94160 A62 1.94253 -0.00010 -0.00012 -0.00081 -0.00093 1.94160 A63 1.90901 0.00002 0.00031 0.00032 0.00063 1.90964 A64 1.90901 0.00002 0.00031 0.00032 0.00063 1.90964 A65 1.91446 -0.00018 0.00036 -0.00228 -0.00192 1.91254 D1 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D2 -1.07070 0.00019 -0.00015 0.00204 0.00189 -1.06880 D3 1.07070 -0.00019 0.00015 -0.00204 -0.00189 1.06880 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D11 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D27 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D29 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D43 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D44 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D45 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D51 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D52 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D55 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D60 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D61 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D62 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D63 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D64 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D65 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D66 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D71 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D72 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D73 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D74 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D80 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D81 -1.07070 0.00019 -0.00015 0.00204 0.00189 -1.06880 D82 1.07070 -0.00019 0.00015 -0.00204 -0.00189 1.06880 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.046053 0.001800 NO RMS Displacement 0.010522 0.001200 NO Predicted change in Energy=-7.261291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354330 -0.000000 -0.079708 2 8 0 0.244053 0.000000 1.338197 3 6 0 1.386128 0.000000 2.075012 4 6 0 2.674104 -0.000000 1.541291 5 6 0 3.767852 -0.000000 2.399451 6 6 0 3.621699 -0.000000 3.791097 7 6 0 2.309818 0.000000 4.302762 8 6 0 1.214516 0.000000 3.466581 9 1 0 0.206987 0.000000 3.863226 10 1 0 2.146838 0.000000 5.373320 11 6 0 4.813694 -0.000000 4.624742 12 6 0 4.892177 -0.000000 5.966059 13 6 0 6.201329 -0.000000 6.657661 14 6 0 6.145698 -0.000000 8.137221 15 6 0 7.268071 -0.000000 8.875848 16 6 0 7.394031 -0.000000 10.324968 17 6 0 8.672308 -0.000000 10.894219 18 6 0 8.868623 -0.000000 12.270512 19 6 0 7.762419 0.000000 13.119072 20 6 0 6.471479 0.000000 12.571908 21 6 0 6.294976 0.000000 11.205258 22 1 0 5.286355 0.000000 10.811124 23 1 0 5.624210 0.000000 13.246131 24 8 0 7.829482 0.000000 14.476546 25 6 0 9.112562 0.000000 15.089995 26 1 0 8.929382 0.000000 16.162140 27 1 0 9.681742 -0.893694 14.818395 28 1 0 9.681742 0.893694 14.818395 29 1 0 9.875454 -0.000000 12.663839 30 1 0 9.537708 -0.000000 10.241021 31 1 0 8.201565 -0.000000 8.318521 32 1 0 5.163584 0.000000 8.597304 33 8 0 7.264411 -0.000000 6.043891 34 1 0 4.002677 0.000000 6.586553 35 1 0 5.763100 -0.000000 4.094975 36 1 0 4.766237 -0.000000 1.976592 37 1 0 2.836889 -0.000000 0.472686 38 1 0 -0.665765 0.000000 -0.457142 39 1 0 0.874133 0.893694 -0.436832 40 1 0 0.874133 -0.893694 -0.436832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422187 0.000000 3 C 2.389021 1.359129 0.000000 4 C 2.830015 2.438524 1.394181 0.000000 5 C 4.218810 3.680139 2.403720 1.390224 0.000000 6 C 5.065454 4.174352 2.818285 2.441222 1.399300 7 C 4.798956 3.613314 2.411654 2.785395 2.397594 8 C 3.649121 2.339191 1.402111 2.416017 2.767361 9 H 3.945686 2.525301 2.141981 3.387927 3.849987 10 H 5.740087 4.461257 3.384896 3.868133 3.386973 11 C 6.482111 5.628765 4.271924 3.753067 2.458801 12 C 7.559322 6.559129 5.237617 4.949588 3.739626 13 C 8.920736 7.986604 6.647318 6.214383 4.904504 14 C 10.052753 9.003118 7.707392 7.453741 6.210971 15 C 11.313788 10.303059 8.991587 8.654493 7.361743 16 C 12.562431 11.484087 10.205718 9.971494 8.715675 17 C 13.770106 12.741784 11.439705 11.111063 9.808913 18 C 15.000704 13.924752 12.646579 12.389037 11.111063 19 C 15.135639 13.975509 12.752583 12.646579 11.439705 20 C 14.052860 12.844341 11.663860 11.665957 10.525611 21 C 12.753106 11.574651 10.366204 10.320027 9.161255 22 H 11.955546 10.731317 9.567206 9.630870 8.547637 23 H 14.330025 13.066943 11.948023 12.070891 11.004387 24 O 16.363447 15.170858 13.975509 13.924752 12.741784 25 C 17.516464 16.363447 15.135639 15.000704 13.770106 26 H 18.366522 17.180927 15.979608 15.902758 14.698742 27 H 17.599794 16.479818 15.231866 15.039520 13.784156 28 H 17.599794 16.479818 15.231866 15.039520 13.784156 29 H 15.907539 14.867214 13.571733 13.250302 11.944056 30 H 13.814915 12.869821 11.538283 11.081261 9.735577 31 H 11.493883 10.585222 9.242922 8.745494 7.395486 32 H 9.920658 8.769060 7.537206 7.482300 6.353066 33 O 9.232966 8.451567 7.092687 6.429954 5.050531 34 H 7.599307 6.455424 5.215394 5.217257 4.193682 35 H 6.832479 6.169255 4.820595 4.007892 2.618362 36 H 4.867576 4.567023 3.381542 2.136939 1.084243 37 H 2.543273 2.733479 2.161517 1.080933 2.139887 38 H 1.087681 2.012712 3.259151 3.892102 5.274190 39 H 1.093811 2.084807 2.714809 2.819851 4.149314 40 H 1.093811 2.084807 2.714809 2.819851 4.149314 6 7 8 9 10 6 C 0.000000 7 C 1.408131 0.000000 8 C 2.428959 1.378001 0.000000 9 H 3.415474 2.148277 1.082794 0.000000 10 H 2.163018 1.082893 2.122470 2.458334 0.000000 11 C 1.454584 2.524493 3.780928 4.669224 2.769926 12 C 2.518844 3.071666 4.446637 5.135457 2.808599 13 C 3.856381 4.548561 5.920413 6.613698 4.253049 14 C 5.025869 5.423748 6.792012 7.316784 4.861073 15 C 6.257054 6.745175 8.118233 8.659405 6.204412 16 C 7.544664 7.881382 9.231678 9.664767 7.214697 17 C 8.715675 9.161255 10.525611 11.004387 8.547637 18 C 9.971494 10.320027 11.665957 12.070891 9.630870 19 C 10.205718 10.366204 11.663860 11.948023 9.567206 20 C 9.231678 9.257332 10.513926 10.727768 8.397749 21 C 7.881382 7.970315 9.257332 9.537769 7.156713 22 H 7.214697 7.156713 8.397749 8.606583 6.279035 23 H 9.664767 9.537769 10.727768 10.834446 8.606583 24 O 11.484087 11.574651 12.844341 13.066943 10.731317 25 C 12.562431 12.753106 14.052860 14.330025 11.955546 26 H 13.461583 13.581733 14.855854 15.077914 12.743686 27 H 12.614440 12.873325 14.190007 14.511561 12.115400 28 H 12.614440 12.873325 14.190007 14.511561 12.115400 29 H 10.855183 11.275924 12.633345 13.074022 10.624649 30 H 8.752181 9.354427 10.731662 11.302152 8.849829 31 H 6.439933 7.130148 8.506479 9.152210 6.733048 32 H 5.047478 5.156265 6.474524 6.854148 4.415295 33 O 4.283039 5.251620 6.575998 7.386646 5.161319 34 H 2.821297 2.842793 4.184264 4.671592 2.217222 35 H 2.162855 3.459528 4.591786 5.560945 3.835560 36 H 2.145319 3.383055 3.851596 4.934182 4.289408 37 H 3.409953 3.866172 3.405216 4.290938 4.948978 38 H 6.035717 5.613447 4.350983 4.407638 6.473409 39 H 5.120859 5.032260 4.018853 4.442327 6.014677 40 H 5.120859 5.032260 4.018853 4.442327 6.014677 11 12 13 14 15 11 C 0.000000 12 C 1.343612 0.000000 13 C 2.461360 1.480605 0.000000 14 C 3.756560 2.507042 1.480605 0.000000 15 C 4.908755 3.756560 2.461360 1.343612 0.000000 16 C 6.257054 5.025869 3.856381 2.518844 1.454584 17 C 7.361743 6.210971 4.904504 3.739626 2.458801 18 C 8.654493 7.453741 6.214383 4.949588 3.753067 19 C 8.991587 7.707392 6.647318 5.237617 4.271924 20 C 8.118233 6.792012 5.920413 4.446637 3.780928 21 C 6.745175 5.423748 4.548561 3.071666 2.524493 22 H 6.204412 4.861073 4.253049 2.808599 2.769926 23 H 8.659405 7.316784 6.613698 5.135457 4.669224 24 O 10.303059 9.003118 7.986604 6.559129 5.628765 25 C 11.313788 10.052753 8.920736 7.559322 6.482111 26 H 12.249508 10.966271 9.888245 8.494011 7.473286 27 H 11.331688 10.104577 8.916812 7.611858 6.475984 28 H 11.331688 10.104577 8.916812 7.611858 6.475984 29 H 9.499921 8.348252 7.040836 5.865267 4.598622 30 H 7.338863 6.313181 4.896110 3.991454 2.648575 31 H 5.012153 4.060312 2.599885 2.063846 1.087210 32 H 3.987941 2.645205 2.199801 1.084538 2.122841 33 O 2.831960 2.373510 1.227541 2.373510 2.831960 34 H 2.122841 1.084538 2.199801 2.645205 3.987941 35 H 1.087210 2.063846 2.599885 4.060312 5.012153 36 H 2.648575 3.991454 4.896110 6.313181 7.338863 37 H 4.598622 5.865267 7.040836 8.348252 9.499921 38 H 7.473286 8.494011 9.888245 10.966271 12.249508 39 H 6.475984 7.611858 8.916812 10.104577 11.331688 40 H 6.475984 7.611858 8.916812 10.104577 11.331688 16 17 18 19 20 16 C 0.000000 17 C 1.399300 0.000000 18 C 2.441222 1.390224 0.000000 19 C 2.818285 2.403720 1.394181 0.000000 20 C 2.428959 2.767361 2.416017 1.402111 0.000000 21 C 1.408131 2.397594 2.785395 2.411654 1.378001 22 H 2.163018 3.386973 3.868133 3.384896 2.122470 23 H 3.415474 3.849987 3.387927 2.141981 1.082794 24 O 4.174352 3.680139 2.438524 1.359129 2.339191 25 C 5.065454 4.218810 2.830015 2.389021 3.649121 26 H 6.035717 5.274190 3.892102 3.259151 4.350983 27 H 5.120859 4.149314 2.819851 2.714809 4.018853 28 H 5.120859 4.149314 2.819851 2.714809 4.018853 29 H 3.409953 2.139887 1.080933 2.161517 3.405216 30 H 2.145319 1.084243 2.136939 3.381542 3.851596 31 H 2.162855 2.618362 4.007892 4.820595 4.591786 32 H 2.821297 4.193682 5.217257 5.215394 4.184264 33 O 4.283039 5.050531 6.429954 7.092687 6.575998 34 H 5.047478 6.353066 7.482300 7.537206 6.474524 35 H 6.439933 7.395486 8.745494 9.242922 8.506479 36 H 8.752181 9.735577 11.081261 11.538283 10.731662 37 H 10.855183 11.944056 13.250302 13.571733 12.633345 38 H 13.461583 14.698742 15.902758 15.979608 14.855854 39 H 12.614440 13.784156 15.039520 15.231866 14.190007 40 H 12.614440 13.784156 15.039520 15.231866 14.190007 21 22 23 24 25 21 C 0.000000 22 H 1.082893 0.000000 23 H 2.148277 2.458334 0.000000 24 O 3.613314 4.461257 2.525301 0.000000 25 C 4.798956 5.740087 3.945686 1.422187 0.000000 26 H 5.613447 6.473409 4.407638 2.012712 1.087681 27 H 5.032260 6.014677 4.442327 2.084807 1.093811 28 H 5.032260 6.014677 4.442327 2.084807 1.093811 29 H 3.866172 4.948978 4.290938 2.733479 2.543273 30 H 3.383055 4.289408 4.934182 4.567023 4.867576 31 H 3.459528 3.835560 5.560945 6.169255 6.832479 32 H 2.842793 2.217222 4.671592 6.455424 7.599307 33 O 5.251620 5.161319 7.386646 8.451567 9.232966 34 H 5.156265 4.415295 6.854148 8.769060 9.920658 35 H 7.130148 6.733048 9.152210 10.585222 11.493883 36 H 9.354427 8.849829 11.302152 12.869821 13.814915 37 H 11.275924 10.624649 13.074022 14.867214 15.907539 38 H 13.581733 12.743686 15.077914 17.180927 18.366522 39 H 12.873325 12.115400 14.511561 16.479818 17.599794 40 H 12.873325 12.115400 14.511561 16.479818 17.599794 26 27 28 29 30 26 H 0.000000 27 H 1.780558 0.000000 28 H 1.780558 1.787389 0.000000 29 H 3.623971 2.340582 2.340582 0.000000 30 H 5.952286 4.666025 4.666025 2.446246 0.000000 31 H 7.877314 6.725918 6.725918 4.656575 2.341214 32 H 8.450325 7.740441 7.740441 6.224020 4.672768 33 O 10.254321 9.145169 9.145169 7.116268 4.773236 34 H 10.768672 10.040602 10.040602 8.451208 6.632624 35 H 12.475649 11.451907 11.451907 9.504571 7.212596 36 H 14.783827 13.779433 13.779433 11.845731 9.542941 37 H 16.830848 15.920115 15.920115 14.077131 11.845731 38 H 19.190294 18.471914 18.471914 16.830848 14.783827 39 H 18.471914 17.705669 17.615219 15.920115 13.779433 40 H 18.471914 17.615219 17.705669 15.920115 13.779433 31 32 33 34 35 31 H 0.000000 32 H 3.050746 0.000000 33 O 2.460123 3.306568 0.000000 34 H 4.542068 2.321815 3.306568 0.000000 35 H 4.876930 4.542068 2.460123 3.050746 0.000000 36 H 7.212596 6.632624 4.773236 4.672768 2.341214 37 H 9.504571 8.451208 7.116268 6.224020 4.656575 38 H 12.475649 10.768672 10.254321 8.450325 7.877314 39 H 11.451907 10.040602 9.145169 7.740441 6.725918 40 H 11.451907 10.040602 9.145169 7.740441 6.725918 36 37 38 39 40 36 H 0.000000 37 H 2.446246 0.000000 38 H 5.952286 3.623971 0.000000 39 H 4.666025 2.340582 1.780558 0.000000 40 H 4.666025 2.340582 1.780558 1.787389 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.758232 -0.536105 2 8 0 0.000000 7.585429 -1.340561 3 6 0 0.000000 6.376291 -0.719902 4 6 0 0.000000 6.194519 0.662378 5 6 0 0.000000 4.904457 1.180512 6 6 0 0.000000 3.772332 0.358117 7 6 0 0.000000 3.985158 -1.033838 8 6 0 0.000000 5.256963 -1.564307 9 1 0 0.000000 5.417223 -2.635175 10 1 0 0.000000 3.139517 -1.710262 11 6 0 0.000000 2.454377 0.973592 12 6 0 0.000000 1.253521 0.370902 13 6 0 0.000000 0.000000 1.158859 14 6 0 -0.000000 -1.253521 0.370902 15 6 0 -0.000000 -2.454377 0.973592 16 6 0 -0.000000 -3.772332 0.358117 17 6 0 -0.000000 -4.904457 1.180512 18 6 0 -0.000000 -6.194519 0.662378 19 6 0 -0.000000 -6.376291 -0.719902 20 6 0 -0.000000 -5.256963 -1.564307 21 6 0 -0.000000 -3.985158 -1.033838 22 1 0 -0.000000 -3.139517 -1.710262 23 1 0 -0.000000 -5.417223 -2.635175 24 8 0 -0.000000 -7.585429 -1.340561 25 6 0 -0.000000 -8.758232 -0.536105 26 1 0 -0.000000 -9.595147 -1.230817 27 1 0 0.893694 -8.807610 0.092619 28 1 0 -0.893694 -8.807610 0.092619 29 1 0 -0.000000 -7.038565 1.337657 30 1 0 -0.000000 -4.771470 2.256568 31 1 0 0.000000 -2.438465 2.060685 32 1 0 -0.000000 -1.160907 -0.709675 33 8 0 0.000000 0.000000 2.386401 34 1 0 0.000000 1.160907 -0.709675 35 1 0 0.000000 2.438465 2.060685 36 1 0 0.000000 4.771470 2.256568 37 1 0 0.000000 7.038565 1.337657 38 1 0 0.000000 9.595147 -1.230817 39 1 0 -0.893694 8.807610 0.092619 40 1 0 0.893694 8.807610 0.092619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920031 0.0597035 0.0571079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1477.0945043134 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 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= 702 RedAO= T EigKep= 1.82D-06 NBF= 257 97 105 243 NBsUse= 695 1.00D-06 EigRej= 9.60D-07 NBFU= 254 97 105 239 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385086/Gau-28791.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) 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. 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) = -960.775105052 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0041 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 -0.000261643 0.000000000 -0.000090734 2 8 0.000060322 -0.000000000 -0.000039778 3 6 -0.000131011 0.000000000 -0.000111123 4 6 0.000158199 -0.000000000 0.000059848 5 6 -0.000045124 0.000000000 0.000073315 6 6 0.000328598 -0.000000000 -0.000208709 7 6 -0.000330345 0.000000000 -0.000122016 8 6 0.000157026 -0.000000000 0.000085902 9 1 -0.000054025 0.000000000 -0.000065203 10 1 0.000121430 -0.000000000 0.000014122 11 6 -0.000103438 0.000000000 -0.000087673 12 6 0.000139959 -0.000000000 0.000053019 13 6 -0.000093079 0.000000000 0.000053739 14 6 0.000024064 -0.000000000 -0.000147718 15 6 0.000024207 0.000000000 0.000133417 16 6 0.000345046 -0.000000000 -0.000180219 17 6 -0.000086054 0.000000000 0.000002421 18 6 0.000027270 -0.000000000 -0.000166928 19 6 0.000030729 0.000000000 0.000169020 20 6 0.000004120 -0.000000000 -0.000178940 21 6 -0.000059504 0.000000000 0.000347095 22 1 0.000048485 -0.000000000 -0.000112222 23 1 0.000029455 0.000000000 0.000079388 24 8 0.000064610 -0.000000000 -0.000032352 25 6 -0.000052243 0.000000000 0.000271956 26 1 -0.000043442 0.000000000 -0.000057984 27 1 -0.000002123 0.000015847 0.000040508 28 1 -0.000002123 -0.000015847 0.000040508 29 1 -0.000159827 0.000000000 -0.000157861 30 1 -0.000034880 0.000000000 -0.000014967 31 1 -0.000074381 -0.000000000 -0.000172490 32 1 -0.000036599 0.000000000 -0.000032019 33 8 -0.000123826 0.000000000 0.000071491 34 1 0.000009430 0.000000000 0.000047705 35 1 0.000112190 -0.000000000 0.000150661 36 1 -0.000004478 0.000000000 0.000037690 37 1 0.000056798 0.000000000 0.000217345 38 1 0.000028495 0.000000000 0.000066614 39 1 -0.000036143 -0.000015847 -0.000018415 40 1 -0.000036143 0.000015847 -0.000018415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347095 RMS 0.000102675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024146 RMS 0.000162786 Search for a local minimum. Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.21D-05 DEPred=-7.26D-05 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4270D+00 6.7379D-02 Trust test= 8.55D-01 RLast= 2.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01267 Eigenvalues --- 0.01267 0.01513 0.01513 0.01764 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01829 Eigenvalues --- 0.01829 0.03293 0.03293 0.09648 0.09733 Eigenvalues --- 0.10285 0.10285 0.14818 0.15838 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 0.16019 0.16117 0.16408 Eigenvalues --- 0.19727 0.21402 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22954 0.22994 0.23659 0.24000 Eigenvalues --- 0.24415 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25179 0.26025 0.28519 0.28519 0.29036 Eigenvalues --- 0.29732 0.31514 0.32318 0.32377 0.32377 Eigenvalues --- 0.34609 0.34745 0.34808 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34891 0.35225 0.38206 0.38224 Eigenvalues --- 0.38692 0.38722 0.39789 0.41194 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41830 0.42523 Eigenvalues --- 0.51723 0.64754 0.65077 0.75530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.44744334D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92033 0.07967 Iteration 1 RMS(Cart)= 0.00385698 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.10D-07 for atom 39. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68754 0.00004 -0.00005 0.00008 0.00003 2.68757 R2 2.05542 -0.00005 -0.00002 -0.00009 -0.00011 2.05531 R3 2.06700 -0.00002 -0.00004 0.00002 -0.00001 2.06699 R4 2.06700 -0.00002 -0.00004 0.00002 -0.00001 2.06699 R5 2.56838 0.00026 0.00018 0.00016 0.00034 2.56872 R6 2.63462 0.00024 -0.00005 0.00048 0.00043 2.63505 R7 2.64961 -0.00005 -0.00008 -0.00006 -0.00014 2.64947 R8 2.62714 0.00011 0.00002 0.00010 0.00012 2.62726 R9 2.04267 -0.00021 -0.00010 -0.00031 -0.00041 2.04226 R10 2.64429 -0.00015 -0.00003 -0.00031 -0.00035 2.64395 R11 2.04892 -0.00002 -0.00006 0.00006 -0.00000 2.04892 R12 2.66098 0.00009 -0.00016 0.00049 0.00033 2.66131 R13 2.74877 0.00006 0.00055 -0.00095 -0.00040 2.74837 R14 2.60404 -0.00012 0.00012 -0.00061 -0.00049 2.60355 R15 2.04637 -0.00000 -0.00012 0.00019 0.00007 2.04644 R16 2.04618 0.00003 -0.00007 0.00020 0.00013 2.04631 R17 2.53906 0.00006 0.00010 -0.00004 0.00006 2.53912 R18 2.05453 0.00002 -0.00014 0.00035 0.00020 2.05473 R19 2.79794 -0.00017 -0.00010 -0.00042 -0.00053 2.79741 R20 2.04948 0.00002 -0.00011 0.00022 0.00011 2.04959 R21 2.79794 -0.00017 -0.00010 -0.00042 -0.00053 2.79741 R22 2.31972 -0.00014 -0.00015 0.00005 -0.00010 2.31961 R23 2.53906 0.00006 0.00010 -0.00004 0.00006 2.53912 R24 2.04948 0.00002 -0.00011 0.00022 0.00011 2.04959 R25 2.74877 0.00006 0.00055 -0.00095 -0.00040 2.74837 R26 2.05453 0.00002 -0.00014 0.00035 0.00020 2.05473 R27 2.64429 -0.00015 -0.00003 -0.00031 -0.00035 2.64395 R28 2.66098 0.00009 -0.00016 0.00049 0.00033 2.66131 R29 2.62714 0.00011 0.00002 0.00010 0.00012 2.62726 R30 2.04892 -0.00002 -0.00006 0.00006 -0.00000 2.04892 R31 2.63462 0.00024 -0.00005 0.00048 0.00043 2.63505 R32 2.04267 -0.00021 -0.00010 -0.00031 -0.00041 2.04226 R33 2.64961 -0.00005 -0.00008 -0.00006 -0.00014 2.64947 R34 2.56838 0.00026 0.00018 0.00016 0.00034 2.56872 R35 2.60404 -0.00012 0.00012 -0.00061 -0.00049 2.60355 R36 2.04618 0.00003 -0.00007 0.00020 0.00013 2.04631 R37 2.04637 -0.00000 -0.00012 0.00019 0.00007 2.04644 R38 2.68754 0.00004 -0.00005 0.00008 0.00003 2.68757 R39 2.05542 -0.00005 -0.00002 -0.00009 -0.00011 2.05531 R40 2.06700 -0.00002 -0.00004 0.00002 -0.00001 2.06699 R41 2.06700 -0.00002 -0.00004 0.00002 -0.00001 2.06699 A1 1.84756 -0.00011 -0.00022 -0.00038 -0.00059 1.84696 A2 1.94160 0.00005 0.00007 0.00021 0.00028 1.94188 A3 1.94160 0.00005 0.00007 0.00021 0.00028 1.94188 A4 1.90964 -0.00000 -0.00005 0.00003 -0.00002 1.90961 A5 1.90964 -0.00000 -0.00005 0.00003 -0.00002 1.90961 A6 1.91254 0.00000 0.00015 -0.00010 0.00006 1.91260 A7 2.06614 0.00102 0.00051 0.00222 0.00272 2.06886 A8 2.17578 0.00069 0.00040 0.00150 0.00190 2.17768 A9 2.02105 -0.00046 -0.00028 -0.00098 -0.00127 2.01979 A10 2.08635 -0.00023 -0.00012 -0.00051 -0.00064 2.08571 A11 2.08346 0.00011 -0.00003 0.00052 0.00048 2.08395 A12 2.11482 0.00003 0.00004 0.00016 0.00020 2.11502 A13 2.08491 -0.00015 -0.00001 -0.00067 -0.00068 2.08422 A14 2.13144 0.00001 0.00019 -0.00030 -0.00012 2.13133 A15 2.07567 0.00003 -0.00002 0.00018 0.00016 2.07583 A16 2.07607 -0.00004 -0.00016 0.00012 -0.00004 2.07603 A17 2.04731 -0.00011 -0.00017 -0.00017 -0.00034 2.04697 A18 2.07646 0.00033 -0.00013 0.00130 0.00118 2.07764 A19 2.15941 -0.00022 0.00030 -0.00114 -0.00084 2.15858 A20 2.11768 0.00013 0.00004 0.00038 0.00042 2.11809 A21 2.09375 -0.00019 0.00004 -0.00090 -0.00086 2.09290 A22 2.07176 0.00006 -0.00008 0.00052 0.00044 2.07220 A23 2.10013 0.00010 0.00011 0.00009 0.00019 2.10032 A24 2.06855 -0.00013 0.00001 -0.00064 -0.00063 2.06792 A25 2.11451 0.00003 -0.00012 0.00056 0.00044 2.11495 A26 2.23954 -0.00005 0.00027 -0.00041 -0.00014 2.23941 A27 2.02233 0.00022 -0.00023 0.00144 0.00120 2.02353 A28 2.02131 -0.00017 -0.00004 -0.00102 -0.00106 2.02025 A29 2.11526 -0.00009 0.00022 -0.00084 -0.00062 2.11464 A30 2.12145 0.00009 -0.00010 0.00076 0.00066 2.12211 A31 2.04648 -0.00000 -0.00012 0.00008 -0.00004 2.04643 A32 2.01923 0.00013 -0.00018 0.00083 0.00065 2.01988 A33 2.13198 -0.00007 0.00009 -0.00042 -0.00033 2.13165 A34 2.13198 -0.00007 0.00009 -0.00042 -0.00033 2.13165 A35 2.11526 -0.00009 0.00022 -0.00084 -0.00062 2.11464 A36 2.04648 -0.00000 -0.00012 0.00008 -0.00004 2.04643 A37 2.12145 0.00009 -0.00010 0.00076 0.00066 2.12211 A38 2.23954 -0.00005 0.00027 -0.00041 -0.00014 2.23941 A39 2.02131 -0.00017 -0.00004 -0.00102 -0.00106 2.02025 A40 2.02233 0.00022 -0.00023 0.00144 0.00120 2.02353 A41 2.07646 0.00033 -0.00013 0.00130 0.00118 2.07764 A42 2.15941 -0.00022 0.00030 -0.00114 -0.00084 2.15858 A43 2.04731 -0.00011 -0.00017 -0.00017 -0.00034 2.04697 A44 2.13144 0.00001 0.00019 -0.00030 -0.00012 2.13133 A45 2.07607 -0.00004 -0.00016 0.00012 -0.00004 2.07603 A46 2.07567 0.00003 -0.00002 0.00018 0.00016 2.07583 A47 2.08346 0.00011 -0.00003 0.00052 0.00048 2.08395 A48 2.08491 -0.00015 -0.00001 -0.00067 -0.00068 2.08422 A49 2.11482 0.00003 0.00004 0.00016 0.00020 2.11502 A50 2.08635 -0.00023 -0.00012 -0.00051 -0.00064 2.08571 A51 2.17578 0.00069 0.00040 0.00150 0.00190 2.17768 A52 2.02105 -0.00046 -0.00028 -0.00098 -0.00127 2.01979 A53 2.10013 0.00010 0.00011 0.00009 0.00019 2.10032 A54 2.06855 -0.00013 0.00001 -0.00064 -0.00063 2.06792 A55 2.11451 0.00003 -0.00012 0.00056 0.00044 2.11495 A56 2.11768 0.00013 0.00004 0.00038 0.00042 2.11809 A57 2.09375 -0.00019 0.00004 -0.00090 -0.00086 2.09290 A58 2.07176 0.00006 -0.00008 0.00052 0.00044 2.07220 A59 2.06614 0.00102 0.00051 0.00222 0.00272 2.06886 A60 1.84756 -0.00011 -0.00022 -0.00038 -0.00059 1.84696 A61 1.94160 0.00005 0.00007 0.00021 0.00028 1.94188 A62 1.94160 0.00005 0.00007 0.00021 0.00028 1.94188 A63 1.90964 -0.00000 -0.00005 0.00003 -0.00002 1.90961 A64 1.90964 -0.00000 -0.00005 0.00003 -0.00002 1.90961 A65 1.91254 0.00000 0.00015 -0.00010 0.00006 1.91260 D1 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.06880 -0.00004 -0.00015 -0.00008 -0.00023 -1.06904 D3 1.06880 0.00004 0.00015 0.00008 0.00023 1.06904 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D34 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D50 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D51 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D56 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D60 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D61 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D65 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D72 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D73 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D74 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D77 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D79 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D80 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D81 -1.06880 -0.00004 -0.00015 -0.00008 -0.00023 -1.06904 D82 1.06880 0.00004 0.00015 0.00008 0.00023 1.06904 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.018339 0.001800 NO RMS Displacement 0.003857 0.001200 NO Predicted change in Energy=-7.237520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347752 -0.000000 -0.078754 2 8 0 0.244041 0.000000 1.339660 3 6 0 1.387669 0.000000 2.074391 4 6 0 2.675852 -0.000000 1.540575 5 6 0 3.770069 -0.000000 2.398236 6 6 0 3.624457 -0.000000 3.789754 7 6 0 2.312432 0.000000 4.301529 8 6 0 1.216960 0.000000 3.465999 9 1 0 0.209373 0.000000 3.862682 10 1 0 2.150402 0.000000 5.372267 11 6 0 4.815611 -0.000000 4.624234 12 6 0 4.892834 -0.000000 5.965657 13 6 0 6.201513 -0.000000 6.657555 14 6 0 6.146374 -0.000000 8.136853 15 6 0 7.269469 -0.000000 8.874442 16 6 0 7.396574 -0.000000 10.323251 17 6 0 8.674469 -0.000000 10.892907 18 6 0 8.870117 -0.000000 12.269357 19 6 0 7.763727 0.000000 13.118048 20 6 0 6.473204 0.000000 12.570082 21 6 0 6.297351 0.000000 11.203611 22 1 0 5.289049 0.000000 10.808564 23 1 0 5.625874 0.000000 13.244336 24 8 0 7.828209 0.000000 14.475824 25 6 0 9.108447 0.000000 15.095215 26 1 0 8.919678 0.000000 16.166331 27 1 0 9.679017 -0.893706 14.826617 28 1 0 9.679017 0.893706 14.826617 29 1 0 9.876823 -0.000000 12.662410 30 1 0 9.540084 -0.000000 10.239996 31 1 0 8.201937 -0.000000 8.315191 32 1 0 5.164338 0.000000 8.597237 33 8 0 7.264548 -0.000000 6.043811 34 1 0 4.003111 0.000000 6.585933 35 1 0 5.766170 -0.000000 4.096319 36 1 0 4.768313 -0.000000 1.975046 37 1 0 2.838811 -0.000000 0.472215 38 1 0 -0.674246 0.000000 -0.450833 39 1 0 0.865650 0.893706 -0.438583 40 1 0 0.865650 -0.893706 -0.438583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422200 0.000000 3 C 2.391121 1.359307 0.000000 4 C 2.835890 2.440096 1.394408 0.000000 5 C 4.224657 3.681501 2.404309 1.390285 0.000000 6 C 5.069729 4.174946 2.818810 2.441036 1.399116 7 C 4.800713 3.612604 2.411499 2.784769 2.397338 8 C 3.649767 2.338352 1.402040 2.415704 2.767397 9 H 3.943864 2.523260 2.141580 3.387580 3.850085 10 H 5.741356 4.460508 3.384929 3.867552 3.386470 11 C 6.486899 5.629180 4.272292 3.753334 2.459314 12 C 7.562584 6.558286 5.237187 4.949380 3.739933 13 C 8.924369 7.985704 6.646689 6.213998 4.904459 14 C 10.055855 9.002187 7.707056 7.453550 6.211164 15 C 11.316797 10.301921 8.990899 8.653723 7.361186 16 C 12.565333 11.483189 10.205421 9.970988 8.715354 17 C 13.773582 12.741140 11.439566 11.110784 9.808801 18 C 15.003551 13.923629 12.646120 12.388530 11.110784 19 C 15.137776 13.974122 12.752116 12.646120 11.439566 20 C 14.053975 12.842307 11.662856 11.664901 10.524895 21 C 12.754978 11.573248 10.365694 10.319375 9.160883 22 H 11.956174 10.729038 9.565905 9.629352 8.546398 23 H 14.330503 13.064664 11.946968 12.069824 11.003723 24 O 16.364381 15.168335 13.974122 13.923629 12.741140 25 C 17.521390 16.364381 15.137776 15.003551 13.773582 26 H 18.367925 17.178382 15.978545 15.902770 14.699623 27 H 17.607989 16.483794 15.236942 15.045329 13.790542 28 H 17.607989 16.483794 15.236942 15.045329 13.790542 29 H 15.910388 14.865905 13.570994 13.249498 11.943438 30 H 13.819391 12.869825 11.538587 11.081409 9.735825 31 H 11.495500 10.582350 9.240229 8.742599 7.392687 32 H 9.923322 8.768224 7.537291 7.482583 6.353866 33 O 9.237308 8.450831 7.091826 6.429251 5.049912 34 H 7.601296 6.453990 5.214839 5.217016 4.194177 35 H 6.840357 6.171958 4.822806 4.010223 2.620669 36 H 4.874367 4.568671 3.382104 2.137092 1.084243 37 H 2.551263 2.735926 2.161661 1.080716 2.139345 38 H 1.087623 2.012242 3.260100 3.897289 5.279121 39 H 1.093804 2.085008 2.717767 2.827120 4.157150 40 H 1.093804 2.085008 2.717767 2.827120 4.157150 6 7 8 9 10 6 C 0.000000 7 C 1.408305 0.000000 8 C 2.429169 1.377741 0.000000 9 H 3.415863 2.148358 1.082861 0.000000 10 H 2.162681 1.082928 2.122539 2.458951 0.000000 11 C 1.454374 2.523894 3.780449 4.668767 2.768193 12 C 2.518598 3.070471 4.445260 5.133937 2.805895 13 C 3.855580 4.547066 5.918767 6.611887 4.250114 14 C 5.025668 5.422990 6.790876 7.315499 4.859088 15 C 6.256210 6.744164 8.116904 8.658100 6.202426 16 C 7.544232 7.880966 9.230901 9.664098 7.213499 17 C 8.715354 9.160883 10.524895 11.003723 8.546398 18 C 9.970988 10.319375 11.664901 12.069824 9.629352 19 C 10.205421 10.365694 11.662856 11.946968 9.565905 20 C 9.230901 9.256403 10.512490 10.726341 8.396140 21 C 7.880966 7.969837 9.256403 9.536913 7.155540 22 H 7.213499 7.155540 8.396140 8.605137 6.277295 23 H 9.664098 9.536913 10.726341 10.833001 8.605137 24 O 11.483189 11.573248 12.842307 13.064664 10.729038 25 C 12.565333 12.754978 14.053975 14.330503 11.956174 26 H 13.461761 13.580472 14.853628 15.074786 12.741072 27 H 12.620172 12.877995 14.193969 14.514845 12.118725 28 H 12.620172 12.877995 14.193969 14.514845 12.118725 29 H 10.854312 11.274943 12.631991 13.072674 10.622795 30 H 8.752158 9.354376 10.731330 11.301872 8.848853 31 H 6.436839 7.127114 8.503209 9.149094 6.729181 32 H 5.048082 5.156208 6.473901 6.853298 4.414096 33 O 4.281476 5.249667 6.574073 7.384634 5.158048 34 H 2.821701 2.841989 4.182897 4.669962 2.214840 35 H 2.163542 3.459829 4.592670 5.561706 3.834296 36 H 2.145127 3.382880 3.851630 4.934279 4.288889 37 H 3.409296 3.865322 3.404871 4.290595 4.948173 38 H 6.038330 5.612948 4.349509 4.403089 6.472026 39 H 5.127237 5.035926 4.020932 4.441880 6.017913 40 H 5.127237 5.035926 4.020932 4.441880 6.017913 11 12 13 14 15 11 C 0.000000 12 C 1.343644 0.000000 13 C 2.460715 1.480326 0.000000 14 C 3.756252 2.507081 1.480326 0.000000 15 C 4.907718 3.756252 2.460715 1.343644 0.000000 16 C 6.256210 5.025668 3.855580 2.518598 1.454374 17 C 7.361186 6.211164 4.904459 3.739933 2.459314 18 C 8.653723 7.453550 6.213998 4.949380 3.753334 19 C 8.990899 7.707056 6.646689 5.237187 4.272292 20 C 8.116904 6.790876 5.918767 4.445260 3.780449 21 C 6.744164 5.422990 4.547066 3.070471 2.523894 22 H 6.202426 4.859088 4.250114 2.805895 2.768193 23 H 8.658100 7.315499 6.611887 5.133937 4.668767 24 O 10.301921 9.002187 7.985704 6.558286 5.629180 25 C 11.316797 10.055855 8.924369 7.562584 6.486899 26 H 12.250035 10.966732 9.889653 8.494923 7.476284 27 H 11.337550 10.110532 8.923302 7.617822 6.483287 28 H 11.337550 10.110532 8.923302 7.617822 6.483287 29 H 9.498850 8.347853 7.040326 5.864888 4.598586 30 H 7.338763 6.314025 4.896932 3.992553 2.649610 31 H 5.009029 4.058383 2.597971 2.063285 1.087317 32 H 3.988279 2.645549 2.199568 1.084596 2.123304 33 O 2.830635 2.373002 1.227487 2.373002 2.830635 34 H 2.123304 1.084596 2.199568 2.645549 3.988279 35 H 1.087317 2.063285 2.597971 4.058383 5.009029 36 H 2.649610 3.992553 4.896932 6.314025 7.338763 37 H 4.598586 5.864888 7.040326 8.347853 9.498850 38 H 7.476284 8.494923 9.889653 10.966732 12.250035 39 H 6.483287 7.617822 8.923302 10.110532 11.337550 40 H 6.483287 7.617822 8.923302 10.110532 11.337550 16 17 18 19 20 16 C 0.000000 17 C 1.399116 0.000000 18 C 2.441036 1.390285 0.000000 19 C 2.818810 2.404309 1.394408 0.000000 20 C 2.429169 2.767397 2.415704 1.402040 0.000000 21 C 1.408305 2.397338 2.784769 2.411499 1.377741 22 H 2.162681 3.386470 3.867552 3.384929 2.122539 23 H 3.415863 3.850085 3.387580 2.141580 1.082861 24 O 4.174946 3.681501 2.440096 1.359307 2.338352 25 C 5.069729 4.224657 2.835890 2.391121 3.649767 26 H 6.038330 5.279121 3.897289 3.260100 4.349509 27 H 5.127237 4.157150 2.827120 2.717767 4.020932 28 H 5.127237 4.157150 2.827120 2.717767 4.020932 29 H 3.409296 2.139345 1.080716 2.161661 3.404871 30 H 2.145127 1.084243 2.137092 3.382104 3.851630 31 H 2.163542 2.620669 4.010223 4.822806 4.592670 32 H 2.821701 4.194177 5.217016 5.214839 4.182897 33 O 4.281476 5.049912 6.429251 7.091826 6.574073 34 H 5.048082 6.353866 7.482583 7.537291 6.473901 35 H 6.436839 7.392687 8.742599 9.240229 8.503209 36 H 8.752158 9.735825 11.081409 11.538587 10.731330 37 H 10.854312 11.943438 13.249498 13.570994 12.631991 38 H 13.461761 14.699623 15.902770 15.978545 14.853628 39 H 12.620172 13.790542 15.045329 15.236942 14.193969 40 H 12.620172 13.790542 15.045329 15.236942 14.193969 21 22 23 24 25 21 C 0.000000 22 H 1.082928 0.000000 23 H 2.148358 2.458951 0.000000 24 O 3.612604 4.460508 2.523260 0.000000 25 C 4.800713 5.741356 3.943864 1.422200 0.000000 26 H 5.612948 6.472026 4.403089 2.012242 1.087623 27 H 5.035926 6.017913 4.441880 2.085008 1.093804 28 H 5.035926 6.017913 4.441880 2.085008 1.093804 29 H 3.865322 4.948173 4.290595 2.735926 2.551263 30 H 3.382880 4.288889 4.934279 4.568671 4.874367 31 H 3.459829 3.834296 5.561706 6.171958 6.840357 32 H 2.841989 2.214840 4.669962 6.453990 7.601296 33 O 5.249667 5.158048 7.384634 8.450831 9.237308 34 H 5.156208 4.414096 6.853298 8.768224 9.923322 35 H 7.127114 6.729181 9.149094 10.582350 11.495500 36 H 9.354376 8.848853 11.301872 12.869825 13.819391 37 H 11.274943 10.622795 13.072674 14.865905 15.910388 38 H 13.580472 12.741072 15.074786 17.178382 18.367925 39 H 12.877995 12.118725 14.514845 16.483794 17.607989 40 H 12.877995 12.118725 14.514845 16.483794 17.607989 26 27 28 29 30 26 H 0.000000 27 H 1.780489 0.000000 28 H 1.780489 1.787413 0.000000 29 H 3.632298 2.349815 2.349815 0.000000 30 H 5.958720 4.674944 4.674944 2.445707 0.000000 31 H 7.883879 6.736404 6.736404 4.658707 2.344251 32 H 8.449482 7.745076 7.745076 6.223596 4.673950 33 O 10.256942 9.152379 9.152379 7.115464 4.773472 34 H 10.768316 10.046068 10.046068 8.451276 6.634022 35 H 12.475167 11.456368 11.456368 9.501336 7.210215 36 H 14.786020 13.786826 13.786826 11.845531 9.543542 37 H 16.830989 15.925953 15.925953 14.076024 11.845531 38 H 19.187847 18.476721 18.476721 16.830989 14.786020 39 H 18.476721 17.717128 17.626734 15.925953 13.786826 40 H 18.476721 17.626734 17.717128 15.925953 13.786826 31 32 33 34 35 31 H 0.000000 32 H 3.050665 0.000000 33 O 2.457207 3.306186 0.000000 34 H 4.540977 2.322454 3.306186 0.000000 35 H 4.871534 4.540977 2.457207 3.050665 0.000000 36 H 7.210215 6.634022 4.773472 4.673950 2.344251 37 H 9.501336 8.451276 7.115464 6.223596 4.658707 38 H 12.475167 10.768316 10.256942 8.449482 7.883879 39 H 11.456368 10.046068 9.152379 7.745076 6.736404 40 H 11.456368 10.046068 9.152379 7.745076 6.736404 36 37 38 39 40 36 H 0.000000 37 H 2.445707 0.000000 38 H 5.958720 3.632298 0.000000 39 H 4.674944 2.349815 1.780489 0.000000 40 H 4.674944 2.349815 1.780489 1.787413 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.760695 -0.542925 2 8 0 -0.000000 7.584168 -1.341948 3 6 0 -0.000000 6.376058 -0.718903 4 6 0 -0.000000 6.194265 0.663604 5 6 0 -0.000000 4.904401 1.182393 6 6 0 -0.000000 3.772116 0.360531 7 6 0 -0.000000 3.984919 -1.031604 8 6 0 -0.000000 5.256245 -1.562546 9 1 0 -0.000000 5.416501 -2.633483 10 1 0 -0.000000 3.138648 -1.707295 11 6 0 0.000000 2.453859 0.974860 12 6 0 -0.000000 1.253541 0.371025 13 6 0 0.000000 0.000000 1.158426 14 6 0 -0.000000 -1.253541 0.371025 15 6 0 -0.000000 -2.453859 0.974860 16 6 0 -0.000000 -3.772116 0.360531 17 6 0 -0.000000 -4.904401 1.182393 18 6 0 -0.000000 -6.194265 0.663604 19 6 0 -0.000000 -6.376058 -0.718903 20 6 0 -0.000000 -5.256245 -1.562546 21 6 0 -0.000000 -3.984919 -1.031604 22 1 0 -0.000000 -3.138648 -1.707295 23 1 0 -0.000000 -5.416501 -2.633483 24 8 0 -0.000000 -7.584168 -1.341948 25 6 0 -0.000000 -8.760695 -0.542925 26 1 0 0.000000 -9.593924 -1.241962 27 1 0 0.893706 -8.813367 0.085502 28 1 0 -0.893706 -8.813367 0.085502 29 1 0 0.000000 -7.038012 1.338910 30 1 0 0.000000 -4.771771 2.258493 31 1 0 0.000000 -2.435767 2.062026 32 1 0 -0.000000 -1.161227 -0.709635 33 8 0 0.000000 0.000000 2.385913 34 1 0 0.000000 1.161227 -0.709635 35 1 0 0.000000 2.435767 2.062026 36 1 0 0.000000 4.771771 2.258493 37 1 0 0.000000 7.038012 1.338910 38 1 0 0.000000 9.593924 -1.241962 39 1 0 -0.893706 8.813367 0.085502 40 1 0 0.893706 8.813367 0.085502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2911282 0.0597018 0.0571047 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1477.0283730930 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 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= 702 RedAO= T EigKep= 1.81D-06 NBF= 257 97 105 243 NBsUse= 695 1.00D-06 EigRej= 9.64D-07 NBFU= 254 97 105 239 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385086/Gau-28791.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) (B2) (A1) (B2) (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) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (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) = -960.775112151 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0041 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 0.000009712 0.000000000 0.000031959 2 8 0.000123448 -0.000000000 0.000043921 3 6 -0.000038703 -0.000000000 -0.000220153 4 6 -0.000126028 0.000000000 -0.000008343 5 6 -0.000031295 0.000000000 0.000049325 6 6 0.000039074 -0.000000000 -0.000120450 7 6 -0.000102203 0.000000000 0.000065353 8 6 -0.000010544 0.000000000 0.000084300 9 1 0.000004905 -0.000000000 -0.000027204 10 1 0.000052401 -0.000000000 -0.000022772 11 6 0.000041907 -0.000000000 -0.000035678 12 6 0.000011120 0.000000000 0.000064184 13 6 -0.000041877 0.000000000 0.000024178 14 6 -0.000050025 0.000000000 -0.000041722 15 6 0.000051852 -0.000000000 -0.000018454 16 6 0.000123850 -0.000000000 0.000026386 17 6 -0.000058364 0.000000000 0.000002440 18 6 -0.000055789 0.000000000 0.000113315 19 6 0.000171307 -0.000000000 0.000143595 20 6 -0.000078278 0.000000000 -0.000033019 21 6 -0.000107699 0.000000000 0.000055834 22 1 0.000045922 -0.000000000 -0.000033995 23 1 0.000026012 -0.000000000 0.000009355 24 8 0.000023688 -0.000000000 -0.000128870 25 6 -0.000022821 0.000000000 -0.000024390 26 1 -0.000007500 -0.000000000 -0.000014094 27 1 -0.000004393 0.000005676 -0.000005520 28 1 -0.000004393 -0.000005676 -0.000005520 29 1 0.000014825 0.000000000 0.000025656 30 1 -0.000012091 0.000000000 0.000010428 31 1 -0.000066474 0.000000000 -0.000038901 32 1 0.000018445 -0.000000000 -0.000020878 33 8 0.000048515 -0.000000000 -0.000028010 34 1 0.000027304 -0.000000000 -0.000005534 35 1 0.000000453 0.000000000 0.000077018 36 1 -0.000015076 0.000000000 0.000005257 37 1 -0.000014807 -0.000000000 -0.000025667 38 1 0.000008456 0.000000000 0.000013542 39 1 0.000002584 -0.000005676 0.000006565 40 1 0.000002584 0.000005676 0.000006565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220153 RMS 0.000049646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178925 RMS 0.000038664 Search for a local minimum. Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.10D-06 DEPred=-7.24D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 6.87D-03 DXNew= 1.4270D+00 2.0608D-02 Trust test= 9.81D-01 RLast= 6.87D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01267 Eigenvalues --- 0.01267 0.01513 0.01513 0.01762 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01830 Eigenvalues --- 0.01830 0.03293 0.03293 0.09645 0.09723 Eigenvalues --- 0.10288 0.10288 0.13181 0.15613 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 0.16005 0.16025 0.16107 0.16431 Eigenvalues --- 0.19872 0.21597 0.22000 0.22000 0.22000 Eigenvalues --- 0.22012 0.22954 0.22986 0.23660 0.23808 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25261 0.25981 0.28519 0.28519 0.28818 Eigenvalues --- 0.29719 0.31822 0.32377 0.32377 0.32504 Eigenvalues --- 0.34697 0.34781 0.34808 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34986 0.35534 0.38205 0.38251 Eigenvalues --- 0.38700 0.38723 0.40462 0.41198 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41922 0.46206 Eigenvalues --- 0.52265 0.64754 0.65343 0.75346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.68885109D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10457 -0.09450 -0.01008 Iteration 1 RMS(Cart)= 0.00071298 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.67D-08 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68757 -0.00006 0.00001 -0.00020 -0.00019 2.68738 R2 2.05531 -0.00001 -0.00001 -0.00003 -0.00004 2.05527 R3 2.06699 -0.00001 0.00000 -0.00001 -0.00001 2.06698 R4 2.06699 -0.00001 0.00000 -0.00001 -0.00001 2.06698 R5 2.56872 -0.00018 0.00001 -0.00059 -0.00058 2.56814 R6 2.63505 -0.00012 0.00005 -0.00029 -0.00023 2.63481 R7 2.64947 0.00008 -0.00000 0.00023 0.00023 2.64970 R8 2.62726 0.00006 0.00001 0.00014 0.00015 2.62741 R9 2.04226 0.00002 -0.00003 0.00007 0.00004 2.04230 R10 2.64395 0.00000 -0.00003 0.00002 -0.00001 2.64394 R11 2.04892 -0.00002 0.00001 -0.00005 -0.00004 2.04888 R12 2.66131 0.00006 0.00005 0.00016 0.00022 2.66153 R13 2.74837 0.00015 -0.00011 0.00049 0.00038 2.74874 R14 2.60355 0.00002 -0.00007 0.00006 -0.00000 2.60355 R15 2.04644 -0.00003 0.00002 -0.00009 -0.00007 2.04637 R16 2.04631 -0.00001 0.00002 -0.00005 -0.00002 2.04629 R17 2.53912 0.00008 -0.00001 0.00014 0.00013 2.53925 R18 2.05473 -0.00004 0.00004 -0.00011 -0.00007 2.05466 R19 2.79741 0.00002 -0.00004 0.00007 0.00003 2.79744 R20 2.04959 -0.00003 0.00002 -0.00008 -0.00005 2.04954 R21 2.79741 0.00002 -0.00004 0.00007 0.00003 2.79744 R22 2.31961 0.00006 0.00001 0.00008 0.00009 2.31970 R23 2.53912 0.00008 -0.00001 0.00014 0.00013 2.53925 R24 2.04959 -0.00003 0.00002 -0.00008 -0.00005 2.04954 R25 2.74837 0.00015 -0.00011 0.00049 0.00038 2.74874 R26 2.05473 -0.00004 0.00004 -0.00011 -0.00007 2.05466 R27 2.64395 0.00000 -0.00003 0.00002 -0.00001 2.64394 R28 2.66131 0.00006 0.00005 0.00016 0.00022 2.66153 R29 2.62726 0.00006 0.00001 0.00014 0.00015 2.62741 R30 2.04892 -0.00002 0.00001 -0.00005 -0.00004 2.04888 R31 2.63505 -0.00012 0.00005 -0.00029 -0.00023 2.63481 R32 2.04226 0.00002 -0.00003 0.00007 0.00004 2.04230 R33 2.64947 0.00008 -0.00000 0.00023 0.00023 2.64970 R34 2.56872 -0.00018 0.00001 -0.00059 -0.00058 2.56814 R35 2.60355 0.00002 -0.00007 0.00006 -0.00000 2.60355 R36 2.04631 -0.00001 0.00002 -0.00005 -0.00002 2.04629 R37 2.04644 -0.00003 0.00002 -0.00009 -0.00007 2.04637 R38 2.68757 -0.00006 0.00001 -0.00020 -0.00019 2.68738 R39 2.05531 -0.00001 -0.00001 -0.00003 -0.00004 2.05527 R40 2.06699 -0.00001 0.00000 -0.00001 -0.00001 2.06698 R41 2.06699 -0.00001 0.00000 -0.00001 -0.00001 2.06698 A1 1.84696 -0.00001 -0.00003 -0.00003 -0.00006 1.84690 A2 1.94188 -0.00000 0.00002 -0.00003 -0.00001 1.94187 A3 1.94188 -0.00000 0.00002 -0.00003 -0.00001 1.94187 A4 1.90961 0.00001 0.00000 0.00005 0.00006 1.90967 A5 1.90961 0.00001 0.00000 0.00005 0.00006 1.90967 A6 1.91260 0.00000 -0.00001 -0.00002 -0.00004 1.91256 A7 2.06886 -0.00007 0.00022 -0.00028 -0.00006 2.06880 A8 2.17768 -0.00003 0.00015 -0.00013 0.00002 2.17771 A9 2.01979 0.00002 -0.00010 0.00012 0.00002 2.01981 A10 2.08571 0.00001 -0.00005 0.00001 -0.00004 2.08567 A11 2.08395 -0.00001 0.00005 -0.00006 -0.00001 2.08394 A12 2.11502 -0.00002 0.00002 -0.00009 -0.00007 2.11494 A13 2.08422 0.00002 -0.00007 0.00015 0.00008 2.08430 A14 2.13133 0.00004 -0.00004 0.00020 0.00017 2.13149 A15 2.07583 -0.00002 0.00002 -0.00011 -0.00009 2.07575 A16 2.07603 -0.00002 0.00002 -0.00009 -0.00008 2.07595 A17 2.04697 -0.00004 -0.00001 -0.00017 -0.00019 2.04678 A18 2.07764 0.00010 0.00014 0.00037 0.00051 2.07815 A19 2.15858 -0.00006 -0.00013 -0.00019 -0.00032 2.15826 A20 2.11809 -0.00001 0.00004 -0.00001 0.00003 2.11812 A21 2.09290 -0.00005 -0.00010 -0.00029 -0.00039 2.09251 A22 2.07220 0.00005 0.00006 0.00031 0.00036 2.07256 A23 2.10032 0.00000 0.00001 0.00004 0.00004 2.10037 A24 2.06792 -0.00003 -0.00007 -0.00017 -0.00024 2.06768 A25 2.11495 0.00002 0.00006 0.00014 0.00020 2.11514 A26 2.23941 0.00002 -0.00005 0.00015 0.00010 2.23950 A27 2.02353 0.00006 0.00016 0.00035 0.00050 2.02403 A28 2.02025 -0.00008 -0.00011 -0.00049 -0.00060 2.01965 A29 2.11464 0.00003 -0.00009 0.00015 0.00005 2.11470 A30 2.12211 -0.00000 0.00008 -0.00001 0.00007 2.12218 A31 2.04643 -0.00002 0.00001 -0.00014 -0.00013 2.04631 A32 2.01988 -0.00002 0.00009 -0.00012 -0.00002 2.01986 A33 2.13165 0.00001 -0.00005 0.00006 0.00001 2.13166 A34 2.13165 0.00001 -0.00005 0.00006 0.00001 2.13166 A35 2.11464 0.00003 -0.00009 0.00015 0.00005 2.11470 A36 2.04643 -0.00002 0.00001 -0.00014 -0.00013 2.04631 A37 2.12211 -0.00000 0.00008 -0.00001 0.00007 2.12218 A38 2.23941 0.00002 -0.00005 0.00015 0.00010 2.23950 A39 2.02025 -0.00008 -0.00011 -0.00049 -0.00060 2.01965 A40 2.02353 0.00006 0.00016 0.00035 0.00050 2.02403 A41 2.07764 0.00010 0.00014 0.00037 0.00051 2.07815 A42 2.15858 -0.00006 -0.00013 -0.00019 -0.00032 2.15826 A43 2.04697 -0.00004 -0.00001 -0.00017 -0.00019 2.04678 A44 2.13133 0.00004 -0.00004 0.00020 0.00017 2.13149 A45 2.07603 -0.00002 0.00002 -0.00009 -0.00008 2.07595 A46 2.07583 -0.00002 0.00002 -0.00011 -0.00009 2.07575 A47 2.08395 -0.00001 0.00005 -0.00006 -0.00001 2.08394 A48 2.08422 0.00002 -0.00007 0.00015 0.00008 2.08430 A49 2.11502 -0.00002 0.00002 -0.00009 -0.00007 2.11494 A50 2.08571 0.00001 -0.00005 0.00001 -0.00004 2.08567 A51 2.17768 -0.00003 0.00015 -0.00013 0.00002 2.17771 A52 2.01979 0.00002 -0.00010 0.00012 0.00002 2.01981 A53 2.10032 0.00000 0.00001 0.00004 0.00004 2.10037 A54 2.06792 -0.00003 -0.00007 -0.00017 -0.00024 2.06768 A55 2.11495 0.00002 0.00006 0.00014 0.00020 2.11514 A56 2.11809 -0.00001 0.00004 -0.00001 0.00003 2.11812 A57 2.09290 -0.00005 -0.00010 -0.00029 -0.00039 2.09251 A58 2.07220 0.00005 0.00006 0.00031 0.00036 2.07256 A59 2.06886 -0.00007 0.00022 -0.00028 -0.00006 2.06880 A60 1.84696 -0.00001 -0.00003 -0.00003 -0.00006 1.84690 A61 1.94188 -0.00000 0.00002 -0.00003 -0.00001 1.94187 A62 1.94188 -0.00000 0.00002 -0.00003 -0.00001 1.94187 A63 1.90961 0.00001 0.00000 0.00005 0.00006 1.90967 A64 1.90961 0.00001 0.00000 0.00005 0.00006 1.90967 A65 1.91260 0.00000 -0.00001 -0.00002 -0.00004 1.91256 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06904 0.00000 -0.00001 0.00003 0.00003 -1.06901 D3 1.06904 -0.00000 0.00001 -0.00003 -0.00003 1.06901 D4 0.00000 -0.00000 0.00000 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3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D31 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D43 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D46 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D50 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D51 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D52 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D55 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D56 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D61 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D63 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D64 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D65 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D68 3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D69 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D70 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D71 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D72 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D73 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D74 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D80 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D81 -1.06904 0.00000 -0.00001 0.00003 0.00003 -1.06901 D82 1.06904 -0.00000 0.00001 -0.00003 -0.00003 1.06901 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002406 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-4.844275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347033 -0.000000 -0.078115 2 8 0 0.243725 0.000000 1.340226 3 6 0 1.387344 0.000000 2.074403 4 6 0 2.675242 -0.000000 1.540224 5 6 0 3.769789 -0.000000 2.397595 6 6 0 3.624842 -0.000000 3.789178 7 6 0 2.312859 0.000000 4.301374 8 6 0 1.217123 0.000000 3.466192 9 1 0 0.209595 0.000000 3.862991 10 1 0 2.151559 0.000000 5.372187 11 6 0 4.816133 -0.000000 4.623808 12 6 0 4.893450 -0.000000 5.965296 13 6 0 6.202152 -0.000000 6.657186 14 6 0 6.146995 -0.000000 8.136500 15 6 0 7.270100 -0.000000 8.874202 16 6 0 7.397264 -0.000000 10.323206 17 6 0 8.674884 -0.000000 10.893469 18 6 0 8.870116 -0.000000 12.270060 19 6 0 7.763555 0.000000 13.118323 20 6 0 6.473119 0.000000 12.569845 21 6 0 6.297698 0.000000 11.203319 22 1 0 5.289697 0.000000 10.807601 23 1 0 5.625718 0.000000 13.243990 24 8 0 7.827561 0.000000 14.475815 25 6 0 9.107534 0.000000 15.095518 26 1 0 8.918404 0.000000 16.166548 27 1 0 9.678183 -0.893691 14.827054 28 1 0 9.678183 0.893691 14.827054 29 1 0 9.876691 -0.000000 12.663514 30 1 0 9.540744 -0.000000 10.240916 31 1 0 8.202238 -0.000000 8.314472 32 1 0 5.164919 0.000000 8.596734 33 8 0 7.265228 -0.000000 6.043419 34 1 0 4.003838 0.000000 6.585682 35 1 0 5.766943 -0.000000 4.096418 36 1 0 4.767847 -0.000000 1.974016 37 1 0 2.837788 -0.000000 0.471778 38 1 0 -0.675071 0.000000 -0.449839 39 1 0 0.864854 0.893691 -0.438079 40 1 0 0.864854 -0.893691 -0.438079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422098 0.000000 3 C 2.390728 1.359000 0.000000 4 C 2.835415 2.439728 1.394284 0.000000 5 C 4.224263 3.681190 2.404266 1.390366 0.000000 6 C 5.069515 4.174844 2.819016 2.441216 1.399112 7 C 4.800458 3.612439 2.411634 2.784829 2.397295 8 C 3.649543 2.338212 1.402160 2.415671 2.767310 9 H 3.943501 2.522996 2.141528 3.387427 3.849983 10 H 5.741264 4.460555 3.385175 3.867581 3.386276 11 C 6.486982 5.629283 4.272711 3.753918 2.459849 12 C 7.562587 6.558294 5.237541 4.949920 3.740469 13 C 8.924500 7.985795 6.647125 6.214692 4.905150 14 C 10.055817 9.002107 7.707353 7.454121 6.211774 15 C 11.316927 10.301978 8.991334 8.654476 7.361971 16 C 12.565557 11.483338 10.205973 9.971873 8.716299 17 C 13.774206 12.741621 11.440462 11.112106 9.810190 18 C 15.004012 13.923933 12.646869 12.389748 11.112106 19 C 15.137727 13.973955 12.752421 12.646869 11.440462 20 C 14.053462 12.841717 11.662736 11.665179 10.525334 21 C 12.754652 11.572864 10.365746 10.319766 9.161391 22 H 11.955281 10.728142 9.565412 9.629104 8.546246 23 H 14.329794 13.063899 11.946694 12.069940 11.004033 24 O 16.363837 15.167672 13.973955 13.923933 12.741621 25 C 17.521002 16.363837 15.137727 15.004012 13.774206 26 H 18.367294 17.177599 15.978280 15.903032 14.700079 27 H 17.607757 16.483392 15.237021 15.045920 13.791274 28 H 17.607757 16.483392 15.237021 15.045920 13.791274 29 H 15.911112 14.866435 13.571967 13.250979 11.945013 30 H 13.820517 12.870774 11.539924 11.083192 9.737638 31 H 11.495206 10.581967 9.240197 8.742889 7.392972 32 H 9.922954 8.767842 7.537299 7.482835 6.354188 33 O 9.237672 8.451126 7.092433 6.430142 5.050754 34 H 7.601211 6.453934 5.215140 5.217453 4.194622 35 H 6.841209 6.172725 4.823840 4.011576 2.621950 36 H 4.873893 4.568300 3.381993 2.137094 1.084223 37 H 2.550734 2.735574 2.161526 1.080740 2.139485 38 H 1.087601 2.012093 3.259655 3.896787 5.278699 39 H 1.093799 2.084911 2.717397 2.826636 4.156727 40 H 1.093799 2.084911 2.717397 2.826636 4.156727 6 7 8 9 10 6 C 0.000000 7 C 1.408419 0.000000 8 C 2.429286 1.377740 0.000000 9 H 3.416044 2.148464 1.082849 0.000000 10 H 2.162517 1.082893 2.122732 2.459451 0.000000 11 C 1.454573 2.523955 3.780602 4.668944 2.767675 12 C 2.518900 3.070519 4.445324 5.134022 2.805306 13 C 3.855904 4.547137 5.918865 6.611979 4.249532 14 C 5.025978 5.422987 6.790833 7.315436 4.858490 15 C 6.256626 6.744257 8.116964 8.658116 6.201900 16 C 7.544845 7.881220 9.231077 9.664211 7.213182 17 C 8.716299 9.161391 10.525334 11.004033 8.546246 18 C 9.971873 10.319766 11.665179 12.069940 9.629104 19 C 10.205973 10.365746 11.662736 11.946694 9.565412 20 C 9.231077 9.256099 10.511993 10.725719 8.395365 21 C 7.881220 7.969679 9.256099 9.536530 7.154897 22 H 7.213182 7.154897 8.395365 8.604362 6.276275 23 H 9.664211 9.536530 10.725719 10.832245 8.604362 24 O 11.483338 11.572864 12.841717 13.063899 10.728142 25 C 12.565557 12.754652 14.053462 14.329794 11.955281 26 H 13.461838 13.579970 14.852905 15.073848 12.740032 27 H 12.620472 12.877757 14.193569 14.514252 12.117890 28 H 12.620472 12.877757 14.193569 14.514252 12.117890 29 H 10.855388 11.275502 12.632452 13.072947 10.622669 30 H 8.753445 9.355238 10.732173 11.302578 8.848986 31 H 6.436679 7.126692 8.502802 9.148662 6.728131 32 H 5.048210 5.156002 6.473604 6.852996 4.413393 33 O 4.281823 5.249827 6.574319 7.384864 5.157534 34 H 2.822069 2.842089 4.182941 4.670045 2.214386 35 H 2.164022 3.460160 4.593261 5.562248 3.833874 36 H 2.145058 3.382834 3.851523 4.934155 4.288651 37 H 3.409487 3.865406 3.404860 4.290422 4.948224 38 H 6.038089 5.612642 4.349218 4.402628 6.471926 39 H 5.126980 5.035655 4.020710 4.441537 6.017765 40 H 5.126980 5.035655 4.020710 4.441537 6.017765 11 12 13 14 15 11 C 0.000000 12 C 1.343715 0.000000 13 C 2.460828 1.480342 0.000000 14 C 3.756354 2.507090 1.480342 0.000000 15 C 4.907933 3.756354 2.460828 1.343715 0.000000 16 C 6.256626 5.025978 3.855904 2.518900 1.454573 17 C 7.361971 6.211774 4.905150 3.740469 2.459849 18 C 8.654476 7.454121 6.214692 4.949920 3.753918 19 C 8.991334 7.707353 6.647125 5.237541 4.272711 20 C 8.116964 6.790833 5.918865 4.445324 3.780602 21 C 6.744257 5.422987 4.547137 3.070519 2.523955 22 H 6.201900 4.858490 4.249532 2.805306 2.767675 23 H 8.658116 7.315436 6.611979 5.134022 4.668944 24 O 10.301978 9.002107 7.985795 6.558294 5.629283 25 C 11.316927 10.055817 8.924500 7.562587 6.486982 26 H 12.250040 10.966577 9.889692 8.494845 7.476311 27 H 11.337744 10.110544 8.923465 7.617840 6.483363 28 H 11.337744 10.110544 8.923465 7.617840 6.483363 29 H 9.499796 8.348581 7.041180 5.865534 4.599261 30 H 7.339880 6.314923 4.897889 3.993256 2.650232 31 H 5.008663 4.057919 2.597487 2.062934 1.087281 32 H 3.988207 2.645403 2.199477 1.084569 2.123388 33 O 2.830788 2.373064 1.227534 2.373064 2.830788 34 H 2.123388 1.084569 2.199477 2.645403 3.988207 35 H 1.087281 2.062934 2.597487 4.057919 5.008663 36 H 2.650232 3.993256 4.897889 6.314923 7.339880 37 H 4.599261 5.865534 7.041180 8.348581 9.499796 38 H 7.476311 8.494845 9.889692 10.966577 12.250040 39 H 6.483363 7.617840 8.923465 10.110544 11.337744 40 H 6.483363 7.617840 8.923465 10.110544 11.337744 16 17 18 19 20 16 C 0.000000 17 C 1.399112 0.000000 18 C 2.441216 1.390366 0.000000 19 C 2.819016 2.404266 1.394284 0.000000 20 C 2.429286 2.767310 2.415671 1.402160 0.000000 21 C 1.408419 2.397295 2.784829 2.411634 1.377740 22 H 2.162517 3.386276 3.867581 3.385175 2.122732 23 H 3.416044 3.849983 3.387427 2.141528 1.082849 24 O 4.174844 3.681190 2.439728 1.359000 2.338212 25 C 5.069515 4.224263 2.835415 2.390728 3.649543 26 H 6.038089 5.278699 3.896787 3.259655 4.349218 27 H 5.126980 4.156727 2.826636 2.717397 4.020710 28 H 5.126980 4.156727 2.826636 2.717397 4.020710 29 H 3.409487 2.139485 1.080740 2.161526 3.404860 30 H 2.145058 1.084223 2.137094 3.381993 3.851523 31 H 2.164022 2.621950 4.011576 4.823840 4.593261 32 H 2.822069 4.194622 5.217453 5.215140 4.182941 33 O 4.281823 5.050754 6.430142 7.092433 6.574319 34 H 5.048210 6.354188 7.482835 7.537299 6.473604 35 H 6.436679 7.392972 8.742889 9.240197 8.502802 36 H 8.753445 9.737638 11.083192 11.539924 10.732173 37 H 10.855388 11.945013 13.250979 13.571967 12.632452 38 H 13.461838 14.700079 15.903032 15.978280 14.852905 39 H 12.620472 13.791274 15.045920 15.237021 14.193569 40 H 12.620472 13.791274 15.045920 15.237021 14.193569 21 22 23 24 25 21 C 0.000000 22 H 1.082893 0.000000 23 H 2.148464 2.459451 0.000000 24 O 3.612439 4.460555 2.522996 0.000000 25 C 4.800458 5.741264 3.943501 1.422098 0.000000 26 H 5.612642 6.471926 4.402628 2.012093 1.087601 27 H 5.035655 6.017765 4.441537 2.084911 1.093799 28 H 5.035655 6.017765 4.441537 2.084911 1.093799 29 H 3.865406 4.948224 4.290422 2.735574 2.550734 30 H 3.382834 4.288651 4.934155 4.568300 4.873893 31 H 3.460160 3.833874 5.562248 6.172725 6.841209 32 H 2.842089 2.214386 4.670045 6.453934 7.601211 33 O 5.249827 5.157534 7.384864 8.451126 9.237672 34 H 5.156002 4.413393 6.852996 8.767842 9.922954 35 H 7.126692 6.728131 9.148662 10.581967 11.495206 36 H 9.355238 8.848986 11.302578 12.870774 13.820517 37 H 11.275502 10.622669 13.072947 14.866435 15.911112 38 H 13.579970 12.740032 15.073848 17.177599 18.367294 39 H 12.877757 12.117890 14.514252 16.483392 17.607757 40 H 12.877757 12.117890 14.514252 16.483392 17.607757 26 27 28 29 30 26 H 0.000000 27 H 1.780504 0.000000 28 H 1.780504 1.787383 0.000000 29 H 3.631744 2.349254 2.349254 0.000000 30 H 5.958224 4.674424 4.674424 2.445781 0.000000 31 H 7.884669 6.737271 6.737271 4.660253 2.345801 32 H 8.449304 7.745006 7.745006 6.224106 4.674524 33 O 10.257229 9.152775 9.152775 7.116558 4.774615 34 H 10.767821 10.045750 10.045750 8.451653 6.634611 35 H 12.474765 11.456135 11.456135 9.501851 7.210855 36 H 14.786991 13.788063 13.788063 11.847601 9.545794 37 H 16.831509 15.926821 15.926821 14.077804 11.847601 38 H 19.186951 18.476255 18.476255 16.831509 14.786991 39 H 18.476255 17.717048 17.626658 15.926821 13.788063 40 H 18.476255 17.626658 17.717048 15.926821 13.788063 31 32 33 34 35 31 H 0.000000 32 H 3.050406 0.000000 33 O 2.456760 3.306163 0.000000 34 H 4.540405 2.322162 3.306163 0.000000 35 H 4.870590 4.540405 2.456760 3.050406 0.000000 36 H 7.210855 6.634611 4.774615 4.674524 2.345801 37 H 9.501851 8.451653 7.116558 6.224106 4.660253 38 H 12.474765 10.767821 10.257229 8.449304 7.884669 39 H 11.456135 10.045750 9.152775 7.745006 6.737271 40 H 11.456135 10.045750 9.152775 7.745006 6.737271 36 37 38 39 40 36 H 0.000000 37 H 2.445781 0.000000 38 H 5.958224 3.631744 0.000000 39 H 4.674424 2.349254 1.780504 0.000000 40 H 4.674424 2.349254 1.780504 1.787383 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.760501 -0.543940 2 8 0 -0.000000 7.583836 -1.342578 3 6 0 -0.000000 6.376211 -0.719263 4 6 0 -0.000000 6.194874 0.663179 5 6 0 -0.000000 4.905095 1.182399 6 6 0 -0.000000 3.772422 0.361079 7 6 0 -0.000000 3.984839 -1.031230 8 6 0 -0.000000 5.255996 -1.562574 9 1 0 -0.000000 5.416122 -2.633517 10 1 0 -0.000000 3.138138 -1.706325 11 6 0 -0.000000 2.453966 0.975453 12 6 0 -0.000000 1.253545 0.371667 13 6 0 -0.000000 0.000000 1.159092 14 6 0 -0.000000 -1.253545 0.371667 15 6 0 -0.000000 -2.453966 0.975453 16 6 0 -0.000000 -3.772422 0.361079 17 6 0 -0.000000 -4.905095 1.182399 18 6 0 -0.000000 -6.194874 0.663179 19 6 0 -0.000000 -6.376211 -0.719263 20 6 0 -0.000000 -5.255996 -1.562574 21 6 0 -0.000000 -3.984839 -1.031230 22 1 0 -0.000000 -3.138138 -1.706325 23 1 0 -0.000000 -5.416122 -2.633517 24 8 0 -0.000000 -7.583836 -1.342578 25 6 0 -0.000000 -8.760501 -0.543940 26 1 0 0.000000 -9.593476 -1.243246 27 1 0 0.893691 -8.813329 0.084488 28 1 0 -0.893691 -8.813329 0.084488 29 1 0 0.000000 -7.038902 1.338171 30 1 0 0.000000 -4.772897 2.258532 31 1 0 -0.000000 -2.435295 2.062574 32 1 0 0.000000 -1.161081 -0.708953 33 8 0 -0.000000 0.000000 2.386625 34 1 0 0.000000 1.161081 -0.708953 35 1 0 0.000000 2.435295 2.062574 36 1 0 0.000000 4.772897 2.258532 37 1 0 0.000000 7.038902 1.338171 38 1 0 0.000000 9.593476 -1.243246 39 1 0 -0.893691 8.813329 0.084488 40 1 0 0.893691 8.813329 0.084488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905244 0.0597008 0.0571026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1477.0136668424 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 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= 702 RedAO= T EigKep= 1.81D-06 NBF= 257 97 105 243 NBsUse= 695 1.00D-06 EigRej= 9.65D-07 NBFU= 254 97 105 239 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385086/Gau-28791.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) (B2) (A1) (B2) (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) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (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) = -960.775112590 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0041 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 -0.000005431 -0.000000000 -0.000019921 2 8 -0.000037019 0.000000000 -0.000011864 3 6 0.000053616 -0.000000000 0.000000210 4 6 -0.000014821 0.000000000 0.000001912 5 6 0.000017252 0.000000000 0.000051803 6 6 0.000008852 -0.000000000 -0.000051149 7 6 -0.000031536 0.000000000 0.000020915 8 6 0.000015153 0.000000000 0.000045936 9 1 0.000003773 -0.000000000 -0.000002025 10 1 0.000004183 -0.000000000 -0.000008228 11 6 -0.000005492 -0.000000000 -0.000023210 12 6 -0.000019377 0.000000000 0.000008488 13 6 0.000015595 -0.000000000 -0.000009004 14 6 -0.000017039 0.000000000 0.000012537 15 6 0.000017354 -0.000000000 0.000016361 16 6 0.000048722 -0.000000000 0.000017909 17 6 -0.000036237 0.000000000 -0.000040842 18 6 -0.000009066 0.000000000 0.000011879 19 6 0.000026626 -0.000000000 -0.000046538 20 6 -0.000032205 0.000000000 -0.000036091 21 6 -0.000033881 0.000000000 0.000016853 22 1 0.000009217 -0.000000000 0.000000492 23 1 0.000003641 -0.000000000 -0.000002255 24 8 -0.000008235 0.000000000 0.000037991 25 6 0.000014537 -0.000000000 0.000014665 26 1 0.000005683 -0.000000000 0.000002277 27 1 -0.000001880 0.000001187 -0.000000571 28 1 -0.000001880 -0.000001187 -0.000000571 29 1 0.000003634 -0.000000000 -0.000001873 30 1 0.000004694 -0.000000000 0.000000440 31 1 -0.000001637 0.000000000 0.000006300 32 1 0.000002642 -0.000000000 -0.000007686 33 8 -0.000006524 0.000000000 0.000003767 34 1 0.000007977 -0.000000000 0.000001555 35 1 -0.000006274 0.000000000 -0.000001732 36 1 0.000001966 -0.000000000 -0.000004285 37 1 0.000003439 -0.000000000 -0.000002211 38 1 0.000000869 -0.000000000 -0.000006060 39 1 -0.000000446 -0.000001187 0.000001913 40 1 -0.000000446 0.000001187 0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053616 RMS 0.000016324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054120 RMS 0.000010482 Search for a local minimum. Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.39D-07 DEPred=-4.84D-07 R= 9.06D-01 Trust test= 9.06D-01 RLast= 2.11D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01267 Eigenvalues --- 0.01267 0.01513 0.01513 0.01761 0.01761 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01830 Eigenvalues --- 0.01830 0.03293 0.03293 0.09645 0.09693 Eigenvalues --- 0.10288 0.10288 0.12635 0.15545 0.15996 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 0.16021 0.16095 0.16132 0.16434 Eigenvalues --- 0.19851 0.21705 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22954 0.23102 0.23506 0.24000 Eigenvalues --- 0.24174 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25055 0.25850 0.28519 0.28519 0.29002 Eigenvalues --- 0.30250 0.32208 0.32377 0.32377 0.33578 Eigenvalues --- 0.34695 0.34782 0.34804 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.35038 0.35664 0.38204 0.38281 Eigenvalues --- 0.38724 0.39189 0.40483 0.41151 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41898 0.47165 Eigenvalues --- 0.53023 0.64754 0.65160 0.75423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.67612679D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95680 0.05364 -0.00469 -0.00576 Iteration 1 RMS(Cart)= 0.00012422 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.91D-08 for atom 39. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68738 0.00002 0.00001 0.00004 0.00005 2.68743 R2 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R3 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06698 R4 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06698 R5 2.56814 0.00005 0.00002 0.00011 0.00012 2.56826 R6 2.63481 -0.00001 0.00002 -0.00005 -0.00003 2.63479 R7 2.64970 0.00003 -0.00001 0.00009 0.00008 2.64978 R8 2.62741 0.00000 -0.00001 0.00002 0.00001 2.62742 R9 2.04230 0.00000 0.00000 0.00001 0.00001 2.04231 R10 2.64394 -0.00005 -0.00000 -0.00011 -0.00011 2.64383 R11 2.04888 0.00000 0.00001 0.00000 0.00001 2.04889 R12 2.66153 0.00001 0.00001 0.00003 0.00003 2.66156 R13 2.74874 -0.00003 -0.00006 -0.00000 -0.00006 2.74868 R14 2.60355 -0.00002 -0.00001 -0.00004 -0.00005 2.60350 R15 2.04637 -0.00001 0.00001 -0.00004 -0.00003 2.04634 R16 2.04629 -0.00000 0.00001 -0.00002 -0.00001 2.04627 R17 2.53925 0.00001 -0.00001 0.00003 0.00001 2.53927 R18 2.05466 -0.00000 0.00002 -0.00003 -0.00002 2.05465 R19 2.79744 0.00000 0.00000 0.00000 0.00000 2.79744 R20 2.04954 -0.00001 0.00001 -0.00003 -0.00002 2.04952 R21 2.79744 0.00000 0.00000 0.00000 0.00000 2.79744 R22 2.31970 -0.00001 0.00001 -0.00001 -0.00001 2.31969 R23 2.53925 0.00001 -0.00001 0.00003 0.00001 2.53927 R24 2.04954 -0.00001 0.00001 -0.00003 -0.00002 2.04952 R25 2.74874 -0.00003 -0.00006 -0.00000 -0.00006 2.74868 R26 2.05466 -0.00000 0.00002 -0.00003 -0.00002 2.05465 R27 2.64394 -0.00005 -0.00000 -0.00011 -0.00011 2.64383 R28 2.66153 0.00001 0.00001 0.00003 0.00003 2.66156 R29 2.62741 0.00000 -0.00001 0.00002 0.00001 2.62742 R30 2.04888 0.00000 0.00001 0.00000 0.00001 2.04889 R31 2.63481 -0.00001 0.00002 -0.00005 -0.00003 2.63479 R32 2.04230 0.00000 0.00000 0.00001 0.00001 2.04231 R33 2.64970 0.00003 -0.00001 0.00009 0.00008 2.64978 R34 2.56814 0.00005 0.00002 0.00011 0.00012 2.56826 R35 2.60355 -0.00002 -0.00001 -0.00004 -0.00005 2.60350 R36 2.04629 -0.00000 0.00001 -0.00002 -0.00001 2.04627 R37 2.04637 -0.00001 0.00001 -0.00004 -0.00003 2.04634 R38 2.68738 0.00002 0.00001 0.00004 0.00005 2.68743 R39 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R40 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06698 R41 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06698 A1 1.84690 0.00001 0.00001 0.00004 0.00005 1.84695 A2 1.94187 -0.00000 -0.00000 -0.00002 -0.00002 1.94185 A3 1.94187 -0.00000 -0.00000 -0.00002 -0.00002 1.94185 A4 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A5 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A6 1.91256 0.00000 -0.00001 0.00000 -0.00000 1.91256 A7 2.06880 0.00000 -0.00001 0.00000 -0.00000 2.06880 A8 2.17771 -0.00001 -0.00001 -0.00001 -0.00002 2.17768 A9 2.01981 0.00001 0.00001 0.00001 0.00001 2.01982 A10 2.08567 -0.00000 0.00000 0.00001 0.00001 2.08568 A11 2.08394 -0.00000 0.00001 -0.00001 -0.00001 2.08393 A12 2.11494 0.00000 0.00000 0.00001 0.00002 2.11496 A13 2.08430 -0.00000 -0.00001 -0.00000 -0.00001 2.08429 A14 2.13149 -0.00001 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2.01981 A33 2.13166 0.00001 -0.00001 0.00003 0.00002 2.13169 A34 2.13166 0.00001 -0.00001 0.00003 0.00002 2.13169 A35 2.11470 -0.00000 -0.00002 0.00002 -0.00000 2.11470 A36 2.04631 -0.00001 0.00001 -0.00006 -0.00004 2.04627 A37 2.12218 0.00001 0.00001 0.00003 0.00004 2.12222 A38 2.23950 -0.00001 -0.00003 0.00000 -0.00002 2.23948 A39 2.01965 0.00001 0.00002 -0.00000 0.00001 2.01966 A40 2.02403 -0.00000 0.00001 0.00000 0.00001 2.02404 A41 2.07815 -0.00002 -0.00000 -0.00003 -0.00004 2.07811 A42 2.15826 -0.00001 -0.00002 -0.00003 -0.00004 2.15821 A43 2.04678 0.00003 0.00002 0.00006 0.00008 2.04686 A44 2.13149 -0.00001 -0.00002 -0.00000 -0.00003 2.13147 A45 2.07595 0.00001 0.00001 0.00002 0.00003 2.07598 A46 2.07575 -0.00000 0.00001 -0.00001 -0.00001 2.07574 A47 2.08394 -0.00000 0.00001 -0.00001 -0.00001 2.08393 A48 2.08430 -0.00000 -0.00001 -0.00000 -0.00001 2.08429 A49 2.11494 0.00000 0.00000 0.00001 0.00002 2.11496 A50 2.08567 -0.00000 0.00000 0.00001 0.00001 2.08568 A51 2.17771 -0.00001 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0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D6 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D11 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D17 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D35 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D40 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D43 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D44 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D53 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D54 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D55 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D57 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D59 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D61 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D64 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D65 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D69 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D70 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D71 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D72 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D73 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D78 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D79 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D80 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D81 -1.06901 0.00000 0.00001 0.00001 0.00002 -1.06899 D82 1.06901 -0.00000 -0.00001 -0.00001 -0.00002 1.06899 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-2.649143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0 ! ! R2 R(1,38) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.359 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R9 R(4,37) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3991 -DE/DX = 0.0 ! ! R11 R(5,36) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4084 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4546 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3777 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3437 -DE/DX = 0.0 ! ! R18 R(11,35) 1.0873 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R20 R(12,34) 1.0846 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4803 -DE/DX = 0.0 ! ! R22 R(13,33) 1.2275 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3437 -DE/DX = 0.0 ! ! R24 R(14,32) 1.0846 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4546 -DE/DX = 0.0 ! ! R26 R(15,31) 1.0873 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3991 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4084 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3904 -DE/DX = 0.0 ! ! R30 R(17,30) 1.0842 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3943 -DE/DX = 0.0 ! ! R32 R(18,29) 1.0807 -DE/DX = 0.0 ! ! R33 R(19,20) 1.4022 -DE/DX = 0.0 ! ! R34 R(19,24) 1.359 -DE/DX = 0.0001 ! ! R35 R(20,21) 1.3777 -DE/DX = 0.0 ! ! R36 R(20,23) 1.0828 -DE/DX = 0.0 ! ! R37 R(21,22) 1.0829 -DE/DX = 0.0 ! ! R38 R(24,25) 1.4221 -DE/DX = 0.0 ! ! R39 R(25,26) 1.0876 -DE/DX = 0.0 ! ! R40 R(25,27) 1.0938 -DE/DX = 0.0 ! ! R41 R(25,28) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,38) 105.8196 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.261 -DE/DX = 0.0 ! ! A3 A(2,1,40) 111.261 -DE/DX = 0.0 ! ! A4 A(38,1,39) 109.4161 -DE/DX = 0.0 ! ! A5 A(38,1,40) 109.4161 -DE/DX = 0.0 ! ! A6 A(39,1,40) 109.5816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5336 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7734 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.7266 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4009 -DE/DX = 0.0 ! ! A12 A(3,4,37) 121.1774 -DE/DX = 0.0 ! ! A13 A(5,4,37) 119.4217 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.1255 -DE/DX = 0.0 ! ! A15 A(4,5,36) 118.9314 -DE/DX = 0.0 ! ! A16 A(6,5,36) 118.943 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.2721 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.0689 -DE/DX = 0.0 ! ! A19 A(7,6,11) 123.659 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3594 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.8918 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7489 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.3422 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4691 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1887 -DE/DX = 0.0 ! ! A26 A(6,11,12) 128.314 -DE/DX = 0.0 ! ! A27 A(6,11,35) 115.9686 -DE/DX = 0.0 ! ! A28 A(12,11,35) 115.7174 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.1633 -DE/DX = 0.0 ! ! A30 A(11,12,34) 121.592 -DE/DX = 0.0 ! ! A31 A(13,12,34) 117.2447 -DE/DX = 0.0 ! ! A32 A(12,13,14) 115.7293 -DE/DX = 0.0 ! ! A33 A(12,13,33) 122.1353 -DE/DX = 0.0 ! ! A34 A(14,13,33) 122.1353 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.1633 -DE/DX = 0.0 ! ! A36 A(13,14,32) 117.2447 -DE/DX = 0.0 ! ! A37 A(15,14,32) 121.592 -DE/DX = 0.0 ! ! A38 A(14,15,16) 128.314 -DE/DX = 0.0 ! ! A39 A(14,15,31) 115.7174 -DE/DX = 0.0 ! ! A40 A(16,15,31) 115.9686 -DE/DX = 0.0 ! ! A41 A(15,16,17) 119.0689 -DE/DX = 0.0 ! ! A42 A(15,16,21) 123.659 -DE/DX = 0.0 ! ! A43 A(17,16,21) 117.2721 -DE/DX = 0.0 ! ! A44 A(16,17,18) 122.1255 -DE/DX = 0.0 ! ! A45 A(16,17,30) 118.943 -DE/DX = 0.0 ! ! A46 A(18,17,30) 118.9314 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.4009 -DE/DX = 0.0 ! ! A48 A(17,18,29) 119.4217 -DE/DX = 0.0 ! ! A49 A(19,18,29) 121.1774 -DE/DX = 0.0 ! ! A50 A(18,19,20) 119.5 -DE/DX = 0.0 ! ! A51 A(18,19,24) 124.7734 -DE/DX = 0.0 ! ! A52 A(20,19,24) 115.7266 -DE/DX = 0.0 ! ! A53 A(19,20,21) 120.3422 -DE/DX = 0.0 ! ! A54 A(19,20,23) 118.4691 -DE/DX = 0.0 ! ! A55 A(21,20,23) 121.1887 -DE/DX = 0.0 ! ! A56 A(16,21,20) 121.3594 -DE/DX = 0.0 ! ! A57 A(16,21,22) 119.8918 -DE/DX = 0.0 ! ! A58 A(20,21,22) 118.7489 -DE/DX = 0.0 ! ! A59 A(19,24,25) 118.5336 -DE/DX = 0.0 ! ! A60 A(24,25,26) 105.8196 -DE/DX = 0.0 ! ! A61 A(24,25,27) 111.261 -DE/DX = 0.0 ! ! A62 A(24,25,28) 111.261 -DE/DX = 0.0 ! ! A63 A(26,25,27) 109.4161 -DE/DX = 0.0 ! ! A64 A(26,25,28) 109.4161 -DE/DX = 0.0 ! ! A65 A(27,25,28) 109.5816 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(39,1,2,3) -61.2496 -DE/DX = 0.0 ! ! D3 D(40,1,2,3) 61.2496 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,37) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,37) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,36) 180.0 -DE/DX = 0.0 ! ! D16 D(37,4,5,6) -180.0 -DE/DX = 0.0 ! ! D17 D(37,4,5,36) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -180.0 -DE/DX = 0.0 ! ! D20 D(36,5,6,7) -180.0 -DE/DX = 0.0 ! ! D21 D(36,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,35) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,35) 180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(6,11,12,34) 0.0 -DE/DX = 0.0 ! ! D36 D(35,11,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(35,11,12,34) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,33) 0.0 -DE/DX = 0.0 ! ! D40 D(34,12,13,14) 0.0 -DE/DX = 0.0 ! ! D41 D(34,12,13,33) 180.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -180.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,32) 0.0 -DE/DX = 0.0 ! ! D44 D(33,13,14,15) 0.0 -DE/DX = 0.0 ! ! D45 D(33,13,14,32) 180.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D47 D(13,14,15,31) 0.0 -DE/DX = 0.0 ! ! D48 D(32,14,15,16) 0.0 -DE/DX = 0.0 ! ! D49 D(32,14,15,31) 180.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 180.0 -DE/DX = 0.0 ! ! D51 D(14,15,16,21) 0.0 -DE/DX = 0.0 ! ! D52 D(31,15,16,17) 0.0 -DE/DX = 0.0 ! ! D53 D(31,15,16,21) -180.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D55 D(15,16,17,30) 0.0 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D57 D(21,16,17,30) 180.0 -DE/DX = 0.0 ! ! D58 D(15,16,21,20) 180.0 -DE/DX = 0.0 ! ! D59 D(15,16,21,22) 0.0 -DE/DX = 0.0 ! ! D60 D(17,16,21,20) 0.0 -DE/DX = 0.0 ! ! D61 D(17,16,21,22) 180.0 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D63 D(16,17,18,29) 180.0 -DE/DX = 0.0 ! ! D64 D(30,17,18,19) -180.0 -DE/DX = 0.0 ! ! D65 D(30,17,18,29) 0.0 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D67 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D68 D(29,18,19,20) 180.0 -DE/DX = 0.0 ! ! D69 D(29,18,19,24) 0.0 -DE/DX = 0.0 ! ! D70 D(18,19,20,21) 0.0 -DE/DX = 0.0 ! ! D71 D(18,19,20,23) 180.0 -DE/DX = 0.0 ! ! D72 D(24,19,20,21) 180.0 -DE/DX = 0.0 ! ! D73 D(24,19,20,23) 0.0 -DE/DX = 0.0 ! ! D74 D(18,19,24,25) 0.0 -DE/DX = 0.0 ! ! D75 D(20,19,24,25) 180.0 -DE/DX = 0.0 ! ! D76 D(19,20,21,16) 0.0 -DE/DX = 0.0 ! ! D77 D(19,20,21,22) 180.0 -DE/DX = 0.0 ! ! D78 D(23,20,21,16) 180.0 -DE/DX = 0.0 ! ! D79 D(23,20,21,22) 0.0 -DE/DX = 0.0 ! ! D80 D(19,24,25,26) -180.0 -DE/DX = 0.0 ! ! D81 D(19,24,25,27) -61.2496 -DE/DX = 0.0 ! ! D82 D(19,24,25,28) 61.2496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347033 -0.000000 -0.078115 2 8 0 0.243725 0.000000 1.340226 3 6 0 1.387344 0.000000 2.074403 4 6 0 2.675242 -0.000000 1.540224 5 6 0 3.769789 -0.000000 2.397595 6 6 0 3.624842 -0.000000 3.789178 7 6 0 2.312859 0.000000 4.301374 8 6 0 1.217123 0.000000 3.466192 9 1 0 0.209595 0.000000 3.862991 10 1 0 2.151559 0.000000 5.372187 11 6 0 4.816133 -0.000000 4.623808 12 6 0 4.893450 -0.000000 5.965296 13 6 0 6.202152 -0.000000 6.657186 14 6 0 6.146995 -0.000000 8.136500 15 6 0 7.270100 -0.000000 8.874202 16 6 0 7.397264 -0.000000 10.323206 17 6 0 8.674884 -0.000000 10.893469 18 6 0 8.870116 -0.000000 12.270060 19 6 0 7.763555 0.000000 13.118323 20 6 0 6.473119 0.000000 12.569845 21 6 0 6.297698 0.000000 11.203319 22 1 0 5.289697 0.000000 10.807601 23 1 0 5.625718 0.000000 13.243990 24 8 0 7.827561 0.000000 14.475815 25 6 0 9.107534 0.000000 15.095518 26 1 0 8.918404 0.000000 16.166548 27 1 0 9.678183 -0.893691 14.827054 28 1 0 9.678183 0.893691 14.827054 29 1 0 9.876691 -0.000000 12.663514 30 1 0 9.540744 -0.000000 10.240916 31 1 0 8.202238 -0.000000 8.314472 32 1 0 5.164919 0.000000 8.596734 33 8 0 7.265228 -0.000000 6.043419 34 1 0 4.003838 0.000000 6.585682 35 1 0 5.766943 -0.000000 4.096418 36 1 0 4.767847 -0.000000 1.974016 37 1 0 2.837788 -0.000000 0.471778 38 1 0 -0.675071 0.000000 -0.449839 39 1 0 0.864854 0.893691 -0.438079 40 1 0 0.864854 -0.893691 -0.438079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422098 0.000000 3 C 2.390728 1.359000 0.000000 4 C 2.835415 2.439728 1.394284 0.000000 5 C 4.224263 3.681190 2.404266 1.390366 0.000000 6 C 5.069515 4.174844 2.819016 2.441216 1.399112 7 C 4.800458 3.612439 2.411634 2.784829 2.397295 8 C 3.649543 2.338212 1.402160 2.415671 2.767310 9 H 3.943501 2.522996 2.141528 3.387427 3.849983 10 H 5.741264 4.460555 3.385175 3.867581 3.386276 11 C 6.486982 5.629283 4.272711 3.753918 2.459849 12 C 7.562587 6.558294 5.237541 4.949920 3.740469 13 C 8.924500 7.985795 6.647125 6.214692 4.905150 14 C 10.055817 9.002107 7.707353 7.454121 6.211774 15 C 11.316927 10.301978 8.991334 8.654476 7.361971 16 C 12.565557 11.483338 10.205973 9.971873 8.716299 17 C 13.774206 12.741621 11.440462 11.112106 9.810190 18 C 15.004012 13.923933 12.646869 12.389748 11.112106 19 C 15.137727 13.973955 12.752421 12.646869 11.440462 20 C 14.053462 12.841717 11.662736 11.665179 10.525334 21 C 12.754652 11.572864 10.365746 10.319766 9.161391 22 H 11.955281 10.728142 9.565412 9.629104 8.546246 23 H 14.329794 13.063899 11.946694 12.069940 11.004033 24 O 16.363837 15.167672 13.973955 13.923933 12.741621 25 C 17.521002 16.363837 15.137727 15.004012 13.774206 26 H 18.367294 17.177599 15.978280 15.903032 14.700079 27 H 17.607757 16.483392 15.237021 15.045920 13.791274 28 H 17.607757 16.483392 15.237021 15.045920 13.791274 29 H 15.911112 14.866435 13.571967 13.250979 11.945013 30 H 13.820517 12.870774 11.539924 11.083192 9.737638 31 H 11.495206 10.581967 9.240197 8.742889 7.392972 32 H 9.922954 8.767842 7.537299 7.482835 6.354188 33 O 9.237672 8.451126 7.092433 6.430142 5.050754 34 H 7.601211 6.453934 5.215140 5.217453 4.194622 35 H 6.841209 6.172725 4.823840 4.011576 2.621950 36 H 4.873893 4.568300 3.381993 2.137094 1.084223 37 H 2.550734 2.735574 2.161526 1.080740 2.139485 38 H 1.087601 2.012093 3.259655 3.896787 5.278699 39 H 1.093799 2.084911 2.717397 2.826636 4.156727 40 H 1.093799 2.084911 2.717397 2.826636 4.156727 6 7 8 9 10 6 C 0.000000 7 C 1.408419 0.000000 8 C 2.429286 1.377740 0.000000 9 H 3.416044 2.148464 1.082849 0.000000 10 H 2.162517 1.082893 2.122732 2.459451 0.000000 11 C 1.454573 2.523955 3.780602 4.668944 2.767675 12 C 2.518900 3.070519 4.445324 5.134022 2.805306 13 C 3.855904 4.547137 5.918865 6.611979 4.249532 14 C 5.025978 5.422987 6.790833 7.315436 4.858490 15 C 6.256626 6.744257 8.116964 8.658116 6.201900 16 C 7.544845 7.881220 9.231077 9.664211 7.213182 17 C 8.716299 9.161391 10.525334 11.004033 8.546246 18 C 9.971873 10.319766 11.665179 12.069940 9.629104 19 C 10.205973 10.365746 11.662736 11.946694 9.565412 20 C 9.231077 9.256099 10.511993 10.725719 8.395365 21 C 7.881220 7.969679 9.256099 9.536530 7.154897 22 H 7.213182 7.154897 8.395365 8.604362 6.276275 23 H 9.664211 9.536530 10.725719 10.832245 8.604362 24 O 11.483338 11.572864 12.841717 13.063899 10.728142 25 C 12.565557 12.754652 14.053462 14.329794 11.955281 26 H 13.461838 13.579970 14.852905 15.073848 12.740032 27 H 12.620472 12.877757 14.193569 14.514252 12.117890 28 H 12.620472 12.877757 14.193569 14.514252 12.117890 29 H 10.855388 11.275502 12.632452 13.072947 10.622669 30 H 8.753445 9.355238 10.732173 11.302578 8.848986 31 H 6.436679 7.126692 8.502802 9.148662 6.728131 32 H 5.048210 5.156002 6.473604 6.852996 4.413393 33 O 4.281823 5.249827 6.574319 7.384864 5.157534 34 H 2.822069 2.842089 4.182941 4.670045 2.214386 35 H 2.164022 3.460160 4.593261 5.562248 3.833874 36 H 2.145058 3.382834 3.851523 4.934155 4.288651 37 H 3.409487 3.865406 3.404860 4.290422 4.948224 38 H 6.038089 5.612642 4.349218 4.402628 6.471926 39 H 5.126980 5.035655 4.020710 4.441537 6.017765 40 H 5.126980 5.035655 4.020710 4.441537 6.017765 11 12 13 14 15 11 C 0.000000 12 C 1.343715 0.000000 13 C 2.460828 1.480342 0.000000 14 C 3.756354 2.507090 1.480342 0.000000 15 C 4.907933 3.756354 2.460828 1.343715 0.000000 16 C 6.256626 5.025978 3.855904 2.518900 1.454573 17 C 7.361971 6.211774 4.905150 3.740469 2.459849 18 C 8.654476 7.454121 6.214692 4.949920 3.753918 19 C 8.991334 7.707353 6.647125 5.237541 4.272711 20 C 8.116964 6.790833 5.918865 4.445324 3.780602 21 C 6.744257 5.422987 4.547137 3.070519 2.523955 22 H 6.201900 4.858490 4.249532 2.805306 2.767675 23 H 8.658116 7.315436 6.611979 5.134022 4.668944 24 O 10.301978 9.002107 7.985795 6.558294 5.629283 25 C 11.316927 10.055817 8.924500 7.562587 6.486982 26 H 12.250040 10.966577 9.889692 8.494845 7.476311 27 H 11.337744 10.110544 8.923465 7.617840 6.483363 28 H 11.337744 10.110544 8.923465 7.617840 6.483363 29 H 9.499796 8.348581 7.041180 5.865534 4.599261 30 H 7.339880 6.314923 4.897889 3.993256 2.650232 31 H 5.008663 4.057919 2.597487 2.062934 1.087281 32 H 3.988207 2.645403 2.199477 1.084569 2.123388 33 O 2.830788 2.373064 1.227534 2.373064 2.830788 34 H 2.123388 1.084569 2.199477 2.645403 3.988207 35 H 1.087281 2.062934 2.597487 4.057919 5.008663 36 H 2.650232 3.993256 4.897889 6.314923 7.339880 37 H 4.599261 5.865534 7.041180 8.348581 9.499796 38 H 7.476311 8.494845 9.889692 10.966577 12.250040 39 H 6.483363 7.617840 8.923465 10.110544 11.337744 40 H 6.483363 7.617840 8.923465 10.110544 11.337744 16 17 18 19 20 16 C 0.000000 17 C 1.399112 0.000000 18 C 2.441216 1.390366 0.000000 19 C 2.819016 2.404266 1.394284 0.000000 20 C 2.429286 2.767310 2.415671 1.402160 0.000000 21 C 1.408419 2.397295 2.784829 2.411634 1.377740 22 H 2.162517 3.386276 3.867581 3.385175 2.122732 23 H 3.416044 3.849983 3.387427 2.141528 1.082849 24 O 4.174844 3.681190 2.439728 1.359000 2.338212 25 C 5.069515 4.224263 2.835415 2.390728 3.649543 26 H 6.038089 5.278699 3.896787 3.259655 4.349218 27 H 5.126980 4.156727 2.826636 2.717397 4.020710 28 H 5.126980 4.156727 2.826636 2.717397 4.020710 29 H 3.409487 2.139485 1.080740 2.161526 3.404860 30 H 2.145058 1.084223 2.137094 3.381993 3.851523 31 H 2.164022 2.621950 4.011576 4.823840 4.593261 32 H 2.822069 4.194622 5.217453 5.215140 4.182941 33 O 4.281823 5.050754 6.430142 7.092433 6.574319 34 H 5.048210 6.354188 7.482835 7.537299 6.473604 35 H 6.436679 7.392972 8.742889 9.240197 8.502802 36 H 8.753445 9.737638 11.083192 11.539924 10.732173 37 H 10.855388 11.945013 13.250979 13.571967 12.632452 38 H 13.461838 14.700079 15.903032 15.978280 14.852905 39 H 12.620472 13.791274 15.045920 15.237021 14.193569 40 H 12.620472 13.791274 15.045920 15.237021 14.193569 21 22 23 24 25 21 C 0.000000 22 H 1.082893 0.000000 23 H 2.148464 2.459451 0.000000 24 O 3.612439 4.460555 2.522996 0.000000 25 C 4.800458 5.741264 3.943501 1.422098 0.000000 26 H 5.612642 6.471926 4.402628 2.012093 1.087601 27 H 5.035655 6.017765 4.441537 2.084911 1.093799 28 H 5.035655 6.017765 4.441537 2.084911 1.093799 29 H 3.865406 4.948224 4.290422 2.735574 2.550734 30 H 3.382834 4.288651 4.934155 4.568300 4.873893 31 H 3.460160 3.833874 5.562248 6.172725 6.841209 32 H 2.842089 2.214386 4.670045 6.453934 7.601211 33 O 5.249827 5.157534 7.384864 8.451126 9.237672 34 H 5.156002 4.413393 6.852996 8.767842 9.922954 35 H 7.126692 6.728131 9.148662 10.581967 11.495206 36 H 9.355238 8.848986 11.302578 12.870774 13.820517 37 H 11.275502 10.622669 13.072947 14.866435 15.911112 38 H 13.579970 12.740032 15.073848 17.177599 18.367294 39 H 12.877757 12.117890 14.514252 16.483392 17.607757 40 H 12.877757 12.117890 14.514252 16.483392 17.607757 26 27 28 29 30 26 H 0.000000 27 H 1.780504 0.000000 28 H 1.780504 1.787383 0.000000 29 H 3.631744 2.349254 2.349254 0.000000 30 H 5.958224 4.674424 4.674424 2.445781 0.000000 31 H 7.884669 6.737271 6.737271 4.660253 2.345801 32 H 8.449304 7.745006 7.745006 6.224106 4.674524 33 O 10.257229 9.152775 9.152775 7.116558 4.774615 34 H 10.767821 10.045750 10.045750 8.451653 6.634611 35 H 12.474765 11.456135 11.456135 9.501851 7.210855 36 H 14.786991 13.788063 13.788063 11.847601 9.545794 37 H 16.831509 15.926821 15.926821 14.077804 11.847601 38 H 19.186951 18.476255 18.476255 16.831509 14.786991 39 H 18.476255 17.717048 17.626658 15.926821 13.788063 40 H 18.476255 17.626658 17.717048 15.926821 13.788063 31 32 33 34 35 31 H 0.000000 32 H 3.050406 0.000000 33 O 2.456760 3.306163 0.000000 34 H 4.540405 2.322162 3.306163 0.000000 35 H 4.870590 4.540405 2.456760 3.050406 0.000000 36 H 7.210855 6.634611 4.774615 4.674524 2.345801 37 H 9.501851 8.451653 7.116558 6.224106 4.660253 38 H 12.474765 10.767821 10.257229 8.449304 7.884669 39 H 11.456135 10.045750 9.152775 7.745006 6.737271 40 H 11.456135 10.045750 9.152775 7.745006 6.737271 36 37 38 39 40 36 H 0.000000 37 H 2.445781 0.000000 38 H 5.958224 3.631744 0.000000 39 H 4.674424 2.349254 1.780504 0.000000 40 H 4.674424 2.349254 1.780504 1.787383 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.760501 -0.543940 2 8 0 -0.000000 7.583836 -1.342578 3 6 0 -0.000000 6.376211 -0.719263 4 6 0 -0.000000 6.194874 0.663179 5 6 0 -0.000000 4.905095 1.182399 6 6 0 -0.000000 3.772422 0.361079 7 6 0 -0.000000 3.984839 -1.031230 8 6 0 -0.000000 5.255996 -1.562574 9 1 0 -0.000000 5.416122 -2.633517 10 1 0 -0.000000 3.138138 -1.706325 11 6 0 -0.000000 2.453966 0.975453 12 6 0 -0.000000 1.253545 0.371667 13 6 0 0.000000 0.000000 1.159092 14 6 0 -0.000000 -1.253545 0.371667 15 6 0 -0.000000 -2.453966 0.975453 16 6 0 -0.000000 -3.772422 0.361079 17 6 0 -0.000000 -4.905095 1.182399 18 6 0 -0.000000 -6.194874 0.663179 19 6 0 -0.000000 -6.376211 -0.719263 20 6 0 -0.000000 -5.255996 -1.562574 21 6 0 -0.000000 -3.984839 -1.031230 22 1 0 -0.000000 -3.138138 -1.706325 23 1 0 -0.000000 -5.416122 -2.633517 24 8 0 -0.000000 -7.583836 -1.342578 25 6 0 -0.000000 -8.760501 -0.543940 26 1 0 0.000000 -9.593476 -1.243246 27 1 0 0.893691 -8.813329 0.084488 28 1 0 -0.893691 -8.813329 0.084488 29 1 0 0.000000 -7.038902 1.338171 30 1 0 0.000000 -4.772897 2.258532 31 1 0 0.000000 -2.435295 2.062574 32 1 0 0.000000 -1.161081 -0.708953 33 8 0 0.000000 0.000000 2.386625 34 1 0 0.000000 1.161081 -0.708953 35 1 0 0.000000 2.435295 2.062574 36 1 0 0.000000 4.772897 2.258532 37 1 0 0.000000 7.038902 1.338171 38 1 0 0.000000 9.593476 -1.243246 39 1 0 -0.893691 8.813329 0.084488 40 1 0 0.893691 8.813329 0.084488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905244 0.0597008 0.0571026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (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) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16973 -19.16973 -19.08379 -10.24764 -10.24764 Alpha occ. eigenvalues -- -10.24094 -10.23503 -10.23503 -10.18713 -10.18713 Alpha occ. eigenvalues -- -10.18661 -10.18661 -10.18587 -10.18587 -10.18531 Alpha occ. eigenvalues -- -10.18531 -10.18283 -10.18283 -10.18042 -10.18042 Alpha occ. eigenvalues -- -10.16730 -10.16729 -1.08404 -1.08404 -1.01648 Alpha occ. eigenvalues -- -0.87294 -0.87293 -0.80753 -0.80284 -0.76978 Alpha occ. eigenvalues -- -0.76728 -0.75836 -0.74919 -0.71926 -0.70793 Alpha occ. eigenvalues -- -0.65608 -0.62821 -0.62786 -0.61913 -0.59346 Alpha occ. eigenvalues -- -0.56444 -0.55066 -0.54682 -0.52674 -0.51249 Alpha occ. eigenvalues -- -0.49650 -0.48892 -0.48859 -0.48471 -0.48471 Alpha occ. eigenvalues -- -0.46388 -0.46222 -0.44737 -0.43882 -0.43707 Alpha occ. eigenvalues -- -0.43485 -0.42621 -0.41971 -0.40159 -0.39822 Alpha occ. eigenvalues -- -0.39745 -0.39637 -0.38902 -0.37682 -0.36953 Alpha occ. eigenvalues -- -0.36300 -0.36084 -0.35179 -0.34695 -0.34125 Alpha occ. eigenvalues -- -0.34124 -0.28984 -0.28321 -0.26980 -0.26968 Alpha occ. eigenvalues -- -0.24272 -0.22451 -0.21740 Alpha virt. eigenvalues -- -0.08625 -0.03830 -0.02480 -0.02401 -0.00333 Alpha virt. eigenvalues -- -0.00272 0.00597 0.01052 0.01773 0.01830 Alpha virt. eigenvalues -- 0.02037 0.02512 0.03199 0.03608 0.03804 Alpha virt. eigenvalues -- 0.04128 0.04275 0.04590 0.05149 0.05504 Alpha virt. eigenvalues -- 0.05559 0.05640 0.07292 0.07350 0.07441 Alpha virt. eigenvalues -- 0.07462 0.07811 0.08312 0.08625 0.09040 Alpha virt. eigenvalues -- 0.09611 0.10002 0.10229 0.10265 0.11452 Alpha virt. eigenvalues -- 0.11672 0.12034 0.12072 0.12555 0.12856 Alpha virt. eigenvalues -- 0.13080 0.13222 0.14010 0.14096 0.14369 Alpha virt. eigenvalues -- 0.14382 0.14501 0.14963 0.15393 0.15488 Alpha virt. eigenvalues -- 0.15667 0.15730 0.15846 0.16476 0.16943 Alpha virt. eigenvalues -- 0.17047 0.17437 0.17468 0.17910 0.18435 Alpha virt. eigenvalues -- 0.18672 0.19100 0.19395 0.19574 0.19907 Alpha virt. eigenvalues -- 0.20006 0.20126 0.20529 0.20741 0.20963 Alpha virt. eigenvalues -- 0.21466 0.21479 0.21541 0.21702 0.22367 Alpha virt. eigenvalues -- 0.22407 0.22809 0.23038 0.23290 0.23317 Alpha virt. eigenvalues -- 0.23653 0.23763 0.24751 0.24928 0.25549 Alpha virt. eigenvalues -- 0.25839 0.26327 0.26626 0.26872 0.26965 Alpha virt. eigenvalues -- 0.27670 0.27978 0.28993 0.29052 0.29166 Alpha virt. eigenvalues -- 0.29241 0.29443 0.30107 0.30569 0.31012 Alpha virt. eigenvalues -- 0.31715 0.32097 0.32583 0.32788 0.32987 Alpha virt. eigenvalues -- 0.33355 0.33837 0.33932 0.34760 0.35118 Alpha virt. eigenvalues -- 0.35501 0.36355 0.36825 0.37518 0.37965 Alpha virt. eigenvalues -- 0.38257 0.39263 0.40399 0.41594 0.41682 Alpha virt. eigenvalues -- 0.41804 0.42357 0.42436 0.44418 0.45087 Alpha virt. eigenvalues -- 0.45371 0.46673 0.47362 0.48007 0.48204 Alpha virt. eigenvalues -- 0.48234 0.49060 0.49671 0.50138 0.50636 Alpha virt. eigenvalues -- 0.50813 0.50862 0.51149 0.51553 0.51957 Alpha virt. eigenvalues -- 0.51961 0.52477 0.52824 0.53124 0.53749 Alpha virt. eigenvalues -- 0.54515 0.54597 0.55130 0.55291 0.56056 Alpha virt. eigenvalues -- 0.56209 0.56331 0.56447 0.56673 0.57504 Alpha virt. eigenvalues -- 0.57769 0.57810 0.58268 0.59605 0.59978 Alpha virt. eigenvalues -- 0.60297 0.60307 0.60569 0.61057 0.61869 Alpha virt. eigenvalues -- 0.61890 0.62453 0.63023 0.63686 0.63879 Alpha virt. eigenvalues -- 0.63893 0.63950 0.66069 0.66183 0.66347 Alpha virt. eigenvalues -- 0.66506 0.67291 0.67762 0.67880 0.68217 Alpha virt. eigenvalues -- 0.68597 0.68631 0.69326 0.69533 0.69598 Alpha virt. eigenvalues -- 0.70810 0.70999 0.72012 0.72244 0.72713 Alpha virt. eigenvalues -- 0.73505 0.73820 0.74114 0.74579 0.74695 Alpha virt. eigenvalues -- 0.75885 0.76315 0.76591 0.76718 0.76841 Alpha virt. eigenvalues -- 0.77817 0.77964 0.78862 0.78940 0.80114 Alpha virt. eigenvalues -- 0.80954 0.81083 0.81747 0.82045 0.82353 Alpha virt. eigenvalues -- 0.83226 0.83314 0.83817 0.84231 0.84956 Alpha virt. eigenvalues -- 0.84976 0.85229 0.85561 0.85813 0.86650 Alpha virt. eigenvalues -- 0.86948 0.87581 0.88934 0.88951 0.89142 Alpha virt. eigenvalues -- 0.89731 0.91116 0.91146 0.92290 0.92468 Alpha virt. eigenvalues -- 0.92977 0.93415 0.95647 0.96251 0.96533 Alpha virt. eigenvalues -- 0.98573 0.98958 1.00156 1.00399 1.00933 Alpha virt. eigenvalues -- 1.03336 1.03652 1.04117 1.05207 1.05514 Alpha virt. eigenvalues -- 1.06531 1.07498 1.08140 1.09507 1.09527 Alpha virt. eigenvalues -- 1.10115 1.10802 1.11796 1.14256 1.14705 Alpha virt. eigenvalues -- 1.15537 1.15793 1.15912 1.15997 1.16739 Alpha virt. eigenvalues -- 1.16902 1.17524 1.18019 1.18155 1.19450 Alpha virt. eigenvalues -- 1.20028 1.20878 1.21200 1.21333 1.22506 Alpha virt. eigenvalues -- 1.23019 1.23375 1.23584 1.25175 1.25559 Alpha virt. eigenvalues -- 1.25685 1.26660 1.29632 1.29843 1.31840 Alpha virt. eigenvalues -- 1.32296 1.32536 1.32810 1.33234 1.33966 Alpha virt. eigenvalues -- 1.34509 1.34751 1.36293 1.37169 1.37383 Alpha virt. eigenvalues -- 1.38455 1.38541 1.39237 1.39316 1.39814 Alpha virt. eigenvalues -- 1.41128 1.41137 1.42757 1.42892 1.43012 Alpha virt. eigenvalues -- 1.44118 1.46502 1.48098 1.50117 1.51616 Alpha virt. eigenvalues -- 1.52071 1.52140 1.52200 1.54412 1.58593 Alpha virt. eigenvalues -- 1.59556 1.59776 1.61200 1.63851 1.63912 Alpha virt. eigenvalues -- 1.63988 1.64168 1.65113 1.65597 1.66832 Alpha virt. eigenvalues -- 1.69190 1.69669 1.70586 1.70744 1.70819 Alpha virt. eigenvalues -- 1.72299 1.72574 1.75205 1.76417 1.76434 Alpha virt. eigenvalues -- 1.77417 1.77472 1.77488 1.78898 1.80204 Alpha virt. eigenvalues -- 1.82528 1.83571 1.83619 1.84407 1.84481 Alpha virt. eigenvalues -- 1.86029 1.86485 1.87196 1.88383 1.91108 Alpha virt. eigenvalues -- 1.92734 1.94351 1.95091 1.96072 1.96787 Alpha virt. eigenvalues -- 1.96925 1.97015 2.00982 2.02205 2.02895 Alpha virt. eigenvalues -- 2.10181 2.13798 2.13968 2.15527 2.15604 Alpha virt. eigenvalues -- 2.18621 2.18937 2.19080 2.21390 2.21766 Alpha virt. eigenvalues -- 2.22525 2.23799 2.23936 2.26930 2.27075 Alpha virt. eigenvalues -- 2.28238 2.28610 2.31761 2.32062 2.35344 Alpha virt. eigenvalues -- 2.35574 2.37855 2.38286 2.38290 2.38516 Alpha virt. eigenvalues -- 2.42187 2.44642 2.46823 2.48847 2.51185 Alpha virt. eigenvalues -- 2.52781 2.55503 2.59019 2.59100 2.60956 Alpha virt. eigenvalues -- 2.61773 2.61911 2.63138 2.63234 2.64337 Alpha virt. eigenvalues -- 2.64606 2.65455 2.66032 2.69248 2.72132 Alpha virt. eigenvalues -- 2.72893 2.74123 2.74302 2.74544 2.75874 Alpha virt. eigenvalues -- 2.76676 2.76810 2.77194 2.79426 2.79682 Alpha virt. eigenvalues -- 2.80413 2.80544 2.82692 2.82802 2.83066 Alpha virt. eigenvalues -- 2.84053 2.84220 2.86575 2.86659 2.88103 Alpha virt. eigenvalues -- 2.88252 2.90016 2.90977 2.94228 2.94565 Alpha virt. eigenvalues -- 2.96155 2.96300 2.96969 2.98257 3.00445 Alpha virt. eigenvalues -- 3.03723 3.03946 3.05661 3.07986 3.08521 Alpha virt. eigenvalues -- 3.08523 3.10244 3.10485 3.11036 3.11274 Alpha virt. eigenvalues -- 3.11378 3.11687 3.12654 3.13429 3.15759 Alpha virt. eigenvalues -- 3.16424 3.16785 3.18368 3.19147 3.21693 Alpha virt. eigenvalues -- 3.22379 3.23673 3.24714 3.25803 3.25873 Alpha virt. eigenvalues -- 3.27348 3.28322 3.28597 3.31202 3.31202 Alpha virt. eigenvalues -- 3.31356 3.31535 3.31749 3.32051 3.32994 Alpha virt. eigenvalues -- 3.33490 3.34964 3.35005 3.36139 3.36151 Alpha virt. eigenvalues -- 3.36417 3.38058 3.38219 3.39498 3.39728 Alpha virt. eigenvalues -- 3.42574 3.43440 3.43807 3.45409 3.46657 Alpha virt. eigenvalues -- 3.46777 3.47627 3.48313 3.49984 3.50861 Alpha virt. eigenvalues -- 3.51020 3.51398 3.52870 3.53010 3.53730 Alpha virt. eigenvalues -- 3.56312 3.56426 3.58083 3.58447 3.59246 Alpha virt. eigenvalues -- 3.59733 3.59768 3.60234 3.60405 3.61024 Alpha virt. eigenvalues -- 3.61908 3.62320 3.63602 3.63668 3.64181 Alpha virt. eigenvalues -- 3.64785 3.65445 3.68325 3.68354 3.69912 Alpha virt. eigenvalues -- 3.69945 3.70384 3.70554 3.72127 3.74677 Alpha virt. eigenvalues -- 3.74721 3.75078 3.77382 3.77869 3.78770 Alpha virt. eigenvalues -- 3.80425 3.80743 3.81374 3.81952 3.84011 Alpha virt. eigenvalues -- 3.85187 3.87039 3.87547 3.87565 3.91333 Alpha virt. eigenvalues -- 3.91396 3.93667 3.93989 3.95183 3.95398 Alpha virt. eigenvalues -- 3.96209 3.98467 4.00321 4.00785 4.02660 Alpha virt. eigenvalues -- 4.06200 4.09500 4.13097 4.13438 4.14371 Alpha virt. eigenvalues -- 4.14974 4.15145 4.16027 4.16028 4.17908 Alpha virt. eigenvalues -- 4.21356 4.23189 4.24698 4.27516 4.28619 Alpha virt. eigenvalues -- 4.32388 4.48024 4.48246 4.55199 4.56110 Alpha virt. eigenvalues -- 4.57531 4.66170 4.68574 4.76373 4.80820 Alpha virt. eigenvalues -- 4.81544 4.84001 5.02526 5.02609 5.08034 Alpha virt. eigenvalues -- 5.09503 5.20320 5.26502 5.26802 5.45713 Alpha virt. eigenvalues -- 5.49677 5.50026 5.89861 5.89873 6.08910 Alpha virt. eigenvalues -- 6.83822 6.92464 6.97264 6.97281 7.02692 Alpha virt. eigenvalues -- 7.02694 7.07142 7.07198 7.07945 7.28368 Alpha virt. eigenvalues -- 7.35652 7.44124 7.44306 7.50916 7.50972 Alpha virt. eigenvalues -- 23.70813 23.72660 23.86384 23.94177 23.99208 Alpha virt. eigenvalues -- 23.99719 24.00033 24.02665 24.04227 24.06718 Alpha virt. eigenvalues -- 24.06774 24.08990 24.09199 24.14733 24.14966 Alpha virt. eigenvalues -- 24.18503 24.18905 24.23766 24.27400 50.03894 Alpha virt. eigenvalues -- 50.03909 50.07564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863384 0.210548 -0.054278 -0.199760 -0.049648 -0.013638 2 O 0.210548 8.417276 0.432124 0.177443 0.020413 -0.037942 3 C -0.054278 0.432124 6.104500 0.214718 -0.208741 -0.550399 4 C -0.199760 0.177443 0.214718 6.315861 0.499421 -0.188360 5 C -0.049648 0.020413 -0.208741 0.499421 6.424784 0.881877 6 C -0.013638 -0.037942 -0.550399 -0.188360 0.881877 5.476890 7 C 0.032429 -0.068841 -0.079960 -0.252116 -0.599495 -0.034151 8 C 0.140693 -0.593707 0.223317 -1.138429 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0.000000 33 O 0.010369 0.004350 8.312178 0.004350 0.010369 -0.000267 34 H -0.000037 0.003078 0.004350 0.621206 0.009307 0.000082 35 H -0.000014 -0.000037 0.010369 0.009307 0.541209 0.007134 36 H 0.000000 0.000000 -0.000267 0.000082 0.007134 0.576513 37 H -0.000000 -0.000000 0.000002 -0.000000 -0.000046 -0.006720 38 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000041 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000041 37 38 39 40 1 C -0.001968 0.406833 0.413213 0.413213 2 O -0.008320 -0.052809 -0.031298 -0.031298 3 C -0.121947 0.024231 -0.041976 -0.041976 4 C 0.420317 -0.013549 0.024561 0.024561 5 C 0.021516 -0.002603 0.011185 0.011185 6 C 0.033299 -0.000239 0.001000 0.001000 7 C -0.004786 0.001481 -0.004136 -0.004136 8 C 0.000014 0.006571 0.002560 0.002560 9 H -0.000385 -0.000061 0.000100 0.000100 10 H 0.000121 -0.000000 -0.000002 -0.000002 11 C 0.000300 0.000053 -0.000587 -0.000587 12 C 0.000319 -0.000008 0.000039 0.000039 13 C -0.000004 0.000000 -0.000003 -0.000003 14 C 0.000022 -0.000000 0.000001 0.000001 15 C -0.000001 0.000000 -0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 -0.000000 0.000000 0.000000 24 O -0.000000 0.000000 -0.000000 -0.000000 25 C 0.000000 -0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 33 O 0.000002 0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 0.000000 35 H -0.000046 -0.000000 0.000000 0.000000 36 H -0.006720 -0.000002 0.000041 0.000041 37 H 0.582438 0.000247 -0.001325 -0.001325 38 H 0.000247 0.545519 -0.027503 -0.027503 39 H -0.001325 -0.027503 0.568120 -0.049550 40 H -0.001325 -0.027503 -0.049550 0.568120 Mulliken charges: 1 1 C -0.161298 2 O -0.442798 3 C 0.269413 4 C -0.130523 5 C -0.203578 6 C 0.739188 7 C -0.501797 8 C -0.286882 9 H 0.092162 10 H 0.085149 11 C -0.024555 12 C -0.011769 13 C 0.101629 14 C -0.011769 15 C -0.024555 16 C 0.739188 17 C -0.203578 18 C -0.130523 19 C 0.269413 20 C -0.286882 21 C -0.501797 22 H 0.085149 23 H 0.092162 24 O -0.442798 25 C -0.161298 26 H 0.139342 27 H 0.135560 28 H 0.135560 29 H 0.088233 30 H 0.092335 31 H 0.125433 32 H 0.069525 33 O -0.519029 34 H 0.069525 35 H 0.125433 36 H 0.092335 37 H 0.088233 38 H 0.139342 39 H 0.135560 40 H 0.135560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249164 2 O -0.442798 3 C 0.269413 4 C -0.042290 5 C -0.111243 6 C 0.739188 7 C -0.416648 8 C -0.194719 11 C 0.100877 12 C 0.057757 13 C 0.101629 14 C 0.057757 15 C 0.100877 16 C 0.739188 17 C -0.111243 18 C -0.042290 19 C 0.269413 20 C -0.194719 21 C -0.416648 24 O -0.442798 25 C 0.249164 33 O -0.519029 Electronic spatial extent (au): = 17437.0925 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5927 Tot= 1.5927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.6703 YY= -57.6069 ZZ= -132.3589 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7916 YY= 51.2718 ZZ= -23.4802 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -26.1567 XYY= 0.0000 XXY= -0.0000 XXZ= -0.5496 XZZ= 0.0000 YZZ= 0.0000 YYZ= 99.9379 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.9672 YYYY= -15224.7192 ZZZZ= -1168.7809 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -3893.3598 XXZZ= -234.0688 YYZZ= -3896.5394 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.477013666842D+03 E-N=-5.192175401314D+03 KE= 9.568357835781D+02 Symmetry A1 KE= 5.091129981152D+02 Symmetry A2 KE= 1.534643522016D+01 Symmetry B1 KE= 1.905294487351D+01 Symmetry B2 KE= 4.133234053692D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C19H18O3\ESSELMAN\15-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C19H18O3 double-aldol conde nsation product\\0,1\C,0.3470331969,-0.0000000086,-0.0781148368\O,0.24 37250819,0.0000000183,1.3402257519\C,1.3873444243,0.0000000018,2.07440 2519\C,2.6752422453,-0.0000000402,1.5402240785\C,3.7697891882,-0.00000 00533,2.3975952145\C,3.6248420105,-0.0000000258,3.7891783515\C,2.31285 85884,0.0000000164,4.3013743006\C,1.2171228158,0.00000003,3.4661921089 \H,0.2095950827,0.0000000625,3.8629906671\H,2.151559431,0.0000000389,5 .3721873903\C,4.8161334475,-0.0000000418,4.6238076429\C,4.893450044,-0 .0000000208,5.965296317\C,6.2021524136,-0.0000000422,6.6571856344\C,6. 1469949543,-0.0000000154,8.1364997913\C,7.2700999267,-0.0000000314,8.8 74202265\C,7.3972643774,-0.0000000098,10.3232055584\C,8.6748843143,-0. 0000000325,10.8934691889\C,8.8701160271,-0.0000000139,12.270060215\C,7 .763555017,0.0000000288,13.1183232252\C,6.4731190711,0.0000000523,12.5 698446676\C,6.2976979626,0.0000000333,11.2033185568\H,5.2896970456,0.0 000000522,10.8076011799\H,5.625717573,0.0000000854,13.2439900004\O,7.8 27561077,0.0000000505,14.4758150116\C,9.1075341155,0.0000000285,15.095 5178539\H,8.9184042342,0.0000000517,16.1665484568\H,9.6781828067,-0.89 36913306,14.8270540255\H,9.6781828522,0.8936913494,14.8270539948\H,9.8 766906476,-0.0000000328,12.6635141637\H,9.5407436924,-0.0000000658,10. 2409156031\H,8.2022377907,-0.0000000647,8.3144720064\H,5.1649187967,0. 0000000175,8.5967338859\O,7.2652276253,-0.0000000798,6.0434188748\H,4. 0038375476,0.0000000125,6.5856821706\H,5.7669430027,-0.0000000751,4.09 64177022\H,4.7678468598,-0.000000086,1.9740157898\H,2.8377884408,-0.00 00000626,0.471777912\H,-0.6750714541,0.000000011,-0.4498388565\H,0.864 8540853,0.893691312,-0.4380792132\H,0.8648540398,-0.893691368,-0.43807 91825\\Version=ES64L-G16RevC.01\State=1-A1\HF=-960.7751126\RMSD=7.272e -09\RMSF=1.632e-05\Dipole=-0.5426637,0.,0.313307\Quadrupole=-3.5628794 ,-20.6623724,24.2252518,0.,24.0652275,0.0000002\PG=C02V [C2(C1O1),SGV( C18H14O2),X(H4)]\\@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 2 hours 37 minutes 42.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 57.1 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:02:15 2026. 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-1704971/385086/Gau-28791.chk" ------------------------------------------ C19H18O3 double-aldol condensation product ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3470331969,-0.0000000086,-0.0781148368 O,0,0.2437250819,0.0000000183,1.3402257519 C,0,1.3873444243,0.0000000018,2.074402519 C,0,2.6752422453,-0.0000000402,1.5402240785 C,0,3.7697891882,-0.0000000533,2.3975952145 C,0,3.6248420105,-0.0000000258,3.7891783515 C,0,2.3128585884,0.0000000164,4.3013743006 C,0,1.2171228158,0.00000003,3.4661921089 H,0,0.2095950827,0.0000000625,3.8629906671 H,0,2.151559431,0.0000000389,5.3721873903 C,0,4.8161334475,-0.0000000418,4.6238076429 C,0,4.893450044,-0.0000000208,5.965296317 C,0,6.2021524136,-0.0000000422,6.6571856344 C,0,6.1469949543,-0.0000000154,8.1364997913 C,0,7.2700999267,-0.0000000314,8.874202265 C,0,7.3972643774,-0.0000000098,10.3232055584 C,0,8.6748843143,-0.0000000325,10.8934691889 C,0,8.8701160271,-0.0000000139,12.270060215 C,0,7.763555017,0.0000000288,13.1183232252 C,0,6.4731190711,0.0000000523,12.5698446676 C,0,6.2976979626,0.0000000333,11.2033185568 H,0,5.2896970456,0.0000000522,10.8076011799 H,0,5.625717573,0.0000000854,13.2439900004 O,0,7.827561077,0.0000000505,14.4758150116 C,0,9.1075341155,0.0000000285,15.0955178539 H,0,8.9184042342,0.0000000517,16.1665484568 H,0,9.6781828067,-0.8936913306,14.8270540255 H,0,9.6781828522,0.8936913494,14.8270539948 H,0,9.8766906476,-0.0000000328,12.6635141637 H,0,9.5407436924,-0.0000000658,10.2409156031 H,0,8.2022377907,-0.0000000647,8.3144720064 H,0,5.1649187967,0.0000000175,8.5967338859 O,0,7.2652276253,-0.0000000798,6.0434188748 H,0,4.0038375476,0.0000000125,6.5856821706 H,0,5.7669430027,-0.0000000751,4.0964177022 H,0,4.7678468598,-0.000000086,1.9740157898 H,0,2.8377884408,-0.0000000626,0.471777912 H,0,-0.6750714541,0.000000011,-0.4498388565 H,0,0.8648540853,0.893691312,-0.4380792132 H,0,0.8648540398,-0.893691368,-0.4380791825 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 calculate D2E/DX2 analytically ! ! R2 R(1,38) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,40) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.359 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3943 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4022 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3904 calculate D2E/DX2 analytically ! ! R9 R(4,37) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3991 calculate D2E/DX2 analytically ! ! R11 R(5,36) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4084 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4546 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3777 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3437 calculate D2E/DX2 analytically ! ! R18 R(11,35) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4803 calculate D2E/DX2 analytically ! ! R20 R(12,34) 1.0846 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4803 calculate D2E/DX2 analytically ! ! R22 R(13,33) 1.2275 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3437 calculate D2E/DX2 analytically ! ! R24 R(14,32) 1.0846 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4546 calculate D2E/DX2 analytically ! ! R26 R(15,31) 1.0873 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3991 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.4084 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3904 calculate D2E/DX2 analytically ! ! R30 R(17,30) 1.0842 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.3943 calculate D2E/DX2 analytically ! ! R32 R(18,29) 1.0807 calculate D2E/DX2 analytically ! ! R33 R(19,20) 1.4022 calculate D2E/DX2 analytically ! ! R34 R(19,24) 1.359 calculate D2E/DX2 analytically ! ! R35 R(20,21) 1.3777 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.0828 calculate D2E/DX2 analytically ! ! R37 R(21,22) 1.0829 calculate D2E/DX2 analytically ! ! R38 R(24,25) 1.4221 calculate D2E/DX2 analytically ! ! R39 R(25,26) 1.0876 calculate D2E/DX2 analytically ! ! R40 R(25,27) 1.0938 calculate D2E/DX2 analytically ! ! R41 R(25,28) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,38) 105.8196 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 111.261 calculate D2E/DX2 analytically ! ! A3 A(2,1,40) 111.261 calculate D2E/DX2 analytically ! ! A4 A(38,1,39) 109.4161 calculate D2E/DX2 analytically ! ! A5 A(38,1,40) 109.4161 calculate D2E/DX2 analytically ! ! A6 A(39,1,40) 109.5816 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5336 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.7734 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.7266 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.5 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.4009 calculate D2E/DX2 analytically ! ! A12 A(3,4,37) 121.1774 calculate D2E/DX2 analytically ! ! A13 A(5,4,37) 119.4217 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.1255 calculate D2E/DX2 analytically ! ! A15 A(4,5,36) 118.9314 calculate D2E/DX2 analytically ! ! A16 A(6,5,36) 118.943 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.2721 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.0689 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 123.659 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.3594 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.8918 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.7489 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.3422 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.4691 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.1887 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 128.314 calculate D2E/DX2 analytically ! ! A27 A(6,11,35) 115.9686 calculate D2E/DX2 analytically ! ! A28 A(12,11,35) 115.7174 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 121.1633 calculate D2E/DX2 analytically ! ! A30 A(11,12,34) 121.592 calculate D2E/DX2 analytically ! ! A31 A(13,12,34) 117.2447 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 115.7293 calculate D2E/DX2 analytically ! ! A33 A(12,13,33) 122.1353 calculate D2E/DX2 analytically ! ! A34 A(14,13,33) 122.1353 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 121.1633 calculate D2E/DX2 analytically ! ! A36 A(13,14,32) 117.2447 calculate D2E/DX2 analytically ! ! A37 A(15,14,32) 121.592 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 128.314 calculate D2E/DX2 analytically ! ! A39 A(14,15,31) 115.7174 calculate D2E/DX2 analytically ! ! A40 A(16,15,31) 115.9686 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 119.0689 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 123.659 calculate D2E/DX2 analytically ! ! A43 A(17,16,21) 117.2721 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 122.1255 calculate D2E/DX2 analytically ! ! A45 A(16,17,30) 118.943 calculate D2E/DX2 analytically ! ! A46 A(18,17,30) 118.9314 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 119.4009 calculate D2E/DX2 analytically ! ! A48 A(17,18,29) 119.4217 calculate D2E/DX2 analytically ! ! A49 A(19,18,29) 121.1774 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 119.5 calculate D2E/DX2 analytically ! ! A51 A(18,19,24) 124.7734 calculate D2E/DX2 analytically ! ! A52 A(20,19,24) 115.7266 calculate D2E/DX2 analytically ! ! A53 A(19,20,21) 120.3422 calculate D2E/DX2 analytically ! ! A54 A(19,20,23) 118.4691 calculate D2E/DX2 analytically ! ! A55 A(21,20,23) 121.1887 calculate D2E/DX2 analytically ! ! A56 A(16,21,20) 121.3594 calculate D2E/DX2 analytically ! ! A57 A(16,21,22) 119.8918 calculate D2E/DX2 analytically ! ! A58 A(20,21,22) 118.7489 calculate D2E/DX2 analytically ! ! A59 A(19,24,25) 118.5336 calculate D2E/DX2 analytically ! ! A60 A(24,25,26) 105.8196 calculate D2E/DX2 analytically ! ! A61 A(24,25,27) 111.261 calculate D2E/DX2 analytically ! ! A62 A(24,25,28) 111.261 calculate D2E/DX2 analytically ! ! A63 A(26,25,27) 109.4161 calculate D2E/DX2 analytically ! ! A64 A(26,25,28) 109.4161 calculate D2E/DX2 analytically ! ! A65 A(27,25,28) 109.5816 calculate D2E/DX2 analytically ! ! D1 D(38,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(39,1,2,3) -61.2496 calculate D2E/DX2 analytically ! ! D3 D(40,1,2,3) 61.2496 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,37) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,37) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,36) 180.0 calculate D2E/DX2 analytically ! ! D16 D(37,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(37,4,5,36) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(36,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(36,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,35) 0.0 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,35) 180.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,34) 0.0 calculate D2E/DX2 analytically ! ! D36 D(35,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(35,11,12,34) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,33) 0.0 calculate D2E/DX2 analytically ! ! D40 D(34,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D41 D(34,12,13,33) 180.0 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,32) 0.0 calculate D2E/DX2 analytically ! ! D44 D(33,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D45 D(33,13,14,32) 180.0 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,31) 0.0 calculate D2E/DX2 analytically ! ! D48 D(32,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D49 D(32,14,15,31) 180.0 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D52 D(31,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D53 D(31,15,16,21) -180.0 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,30) 0.0 calculate D2E/DX2 analytically ! ! D56 D(21,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D57 D(21,16,17,30) 180.0 calculate D2E/DX2 analytically ! ! D58 D(15,16,21,20) 180.0 calculate D2E/DX2 analytically ! ! D59 D(15,16,21,22) 0.0 calculate D2E/DX2 analytically ! ! D60 D(17,16,21,20) 0.0 calculate D2E/DX2 analytically ! ! D61 D(17,16,21,22) -180.0 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,29) 180.0 calculate D2E/DX2 analytically ! ! D64 D(30,17,18,19) -180.0 calculate D2E/DX2 analytically ! ! D65 D(30,17,18,29) 0.0 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,24) 180.0 calculate D2E/DX2 analytically ! ! D68 D(29,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D69 D(29,18,19,24) 0.0 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,21) 0.0 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,23) 180.0 calculate D2E/DX2 analytically ! ! D72 D(24,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D73 D(24,19,20,23) 0.0 calculate D2E/DX2 analytically ! ! D74 D(18,19,24,25) 0.0 calculate D2E/DX2 analytically ! ! D75 D(20,19,24,25) 180.0 calculate D2E/DX2 analytically ! ! D76 D(19,20,21,16) 0.0 calculate D2E/DX2 analytically ! ! D77 D(19,20,21,22) 180.0 calculate D2E/DX2 analytically ! ! D78 D(23,20,21,16) 180.0 calculate D2E/DX2 analytically ! ! D79 D(23,20,21,22) 0.0 calculate D2E/DX2 analytically ! ! D80 D(19,24,25,26) -180.0 calculate D2E/DX2 analytically ! ! D81 D(19,24,25,27) -61.2496 calculate D2E/DX2 analytically ! ! D82 D(19,24,25,28) 61.2496 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 0.347033 -0.000000 -0.078115 2 8 0 0.243725 0.000000 1.340226 3 6 0 1.387344 0.000000 2.074403 4 6 0 2.675242 -0.000000 1.540224 5 6 0 3.769789 -0.000000 2.397595 6 6 0 3.624842 -0.000000 3.789178 7 6 0 2.312859 0.000000 4.301374 8 6 0 1.217123 0.000000 3.466192 9 1 0 0.209595 0.000000 3.862991 10 1 0 2.151559 0.000000 5.372187 11 6 0 4.816133 -0.000000 4.623808 12 6 0 4.893450 -0.000000 5.965296 13 6 0 6.202152 -0.000000 6.657186 14 6 0 6.146995 -0.000000 8.136500 15 6 0 7.270100 -0.000000 8.874202 16 6 0 7.397264 -0.000000 10.323206 17 6 0 8.674884 -0.000000 10.893469 18 6 0 8.870116 -0.000000 12.270060 19 6 0 7.763555 0.000000 13.118323 20 6 0 6.473119 0.000000 12.569845 21 6 0 6.297698 0.000000 11.203319 22 1 0 5.289697 0.000000 10.807601 23 1 0 5.625718 0.000000 13.243990 24 8 0 7.827561 0.000000 14.475815 25 6 0 9.107534 0.000000 15.095518 26 1 0 8.918404 0.000000 16.166548 27 1 0 9.678183 -0.893691 14.827054 28 1 0 9.678183 0.893691 14.827054 29 1 0 9.876691 -0.000000 12.663514 30 1 0 9.540744 -0.000000 10.240916 31 1 0 8.202238 -0.000000 8.314472 32 1 0 5.164919 0.000000 8.596734 33 8 0 7.265228 -0.000000 6.043419 34 1 0 4.003838 0.000000 6.585682 35 1 0 5.766943 -0.000000 4.096418 36 1 0 4.767847 -0.000000 1.974016 37 1 0 2.837788 -0.000000 0.471778 38 1 0 -0.675071 0.000000 -0.449839 39 1 0 0.864854 0.893691 -0.438079 40 1 0 0.864854 -0.893691 -0.438079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422098 0.000000 3 C 2.390728 1.359000 0.000000 4 C 2.835415 2.439728 1.394284 0.000000 5 C 4.224263 3.681190 2.404266 1.390366 0.000000 6 C 5.069515 4.174844 2.819016 2.441216 1.399112 7 C 4.800458 3.612439 2.411634 2.784829 2.397295 8 C 3.649543 2.338212 1.402160 2.415671 2.767310 9 H 3.943501 2.522996 2.141528 3.387427 3.849983 10 H 5.741264 4.460555 3.385175 3.867581 3.386276 11 C 6.486982 5.629283 4.272711 3.753918 2.459849 12 C 7.562587 6.558294 5.237541 4.949920 3.740469 13 C 8.924500 7.985795 6.647125 6.214692 4.905150 14 C 10.055817 9.002107 7.707353 7.454121 6.211774 15 C 11.316927 10.301978 8.991334 8.654476 7.361971 16 C 12.565557 11.483338 10.205973 9.971873 8.716299 17 C 13.774206 12.741621 11.440462 11.112106 9.810190 18 C 15.004012 13.923933 12.646869 12.389748 11.112106 19 C 15.137727 13.973955 12.752421 12.646869 11.440462 20 C 14.053462 12.841717 11.662736 11.665179 10.525334 21 C 12.754652 11.572864 10.365746 10.319766 9.161391 22 H 11.955281 10.728142 9.565412 9.629104 8.546246 23 H 14.329794 13.063899 11.946694 12.069940 11.004033 24 O 16.363837 15.167672 13.973955 13.923933 12.741621 25 C 17.521002 16.363837 15.137727 15.004012 13.774206 26 H 18.367294 17.177599 15.978280 15.903032 14.700079 27 H 17.607757 16.483392 15.237021 15.045920 13.791274 28 H 17.607757 16.483392 15.237021 15.045920 13.791274 29 H 15.911112 14.866435 13.571967 13.250979 11.945013 30 H 13.820517 12.870774 11.539924 11.083192 9.737638 31 H 11.495206 10.581967 9.240197 8.742889 7.392972 32 H 9.922954 8.767842 7.537299 7.482835 6.354188 33 O 9.237672 8.451126 7.092433 6.430142 5.050754 34 H 7.601211 6.453934 5.215140 5.217453 4.194622 35 H 6.841209 6.172725 4.823840 4.011576 2.621950 36 H 4.873893 4.568300 3.381993 2.137094 1.084223 37 H 2.550734 2.735574 2.161526 1.080740 2.139485 38 H 1.087601 2.012093 3.259655 3.896787 5.278699 39 H 1.093799 2.084911 2.717397 2.826636 4.156727 40 H 1.093799 2.084911 2.717397 2.826636 4.156727 6 7 8 9 10 6 C 0.000000 7 C 1.408419 0.000000 8 C 2.429286 1.377740 0.000000 9 H 3.416044 2.148464 1.082849 0.000000 10 H 2.162517 1.082893 2.122732 2.459451 0.000000 11 C 1.454573 2.523955 3.780602 4.668944 2.767675 12 C 2.518900 3.070519 4.445324 5.134022 2.805306 13 C 3.855904 4.547137 5.918865 6.611979 4.249532 14 C 5.025978 5.422987 6.790833 7.315436 4.858490 15 C 6.256626 6.744257 8.116964 8.658116 6.201900 16 C 7.544845 7.881220 9.231077 9.664211 7.213182 17 C 8.716299 9.161391 10.525334 11.004033 8.546246 18 C 9.971873 10.319766 11.665179 12.069940 9.629104 19 C 10.205973 10.365746 11.662736 11.946694 9.565412 20 C 9.231077 9.256099 10.511993 10.725719 8.395365 21 C 7.881220 7.969679 9.256099 9.536530 7.154897 22 H 7.213182 7.154897 8.395365 8.604362 6.276275 23 H 9.664211 9.536530 10.725719 10.832245 8.604362 24 O 11.483338 11.572864 12.841717 13.063899 10.728142 25 C 12.565557 12.754652 14.053462 14.329794 11.955281 26 H 13.461838 13.579970 14.852905 15.073848 12.740032 27 H 12.620472 12.877757 14.193569 14.514252 12.117890 28 H 12.620472 12.877757 14.193569 14.514252 12.117890 29 H 10.855388 11.275502 12.632452 13.072947 10.622669 30 H 8.753445 9.355238 10.732173 11.302578 8.848986 31 H 6.436679 7.126692 8.502802 9.148662 6.728131 32 H 5.048210 5.156002 6.473604 6.852996 4.413393 33 O 4.281823 5.249827 6.574319 7.384864 5.157534 34 H 2.822069 2.842089 4.182941 4.670045 2.214386 35 H 2.164022 3.460160 4.593261 5.562248 3.833874 36 H 2.145058 3.382834 3.851523 4.934155 4.288651 37 H 3.409487 3.865406 3.404860 4.290422 4.948224 38 H 6.038089 5.612642 4.349218 4.402628 6.471926 39 H 5.126980 5.035655 4.020710 4.441537 6.017765 40 H 5.126980 5.035655 4.020710 4.441537 6.017765 11 12 13 14 15 11 C 0.000000 12 C 1.343715 0.000000 13 C 2.460828 1.480342 0.000000 14 C 3.756354 2.507090 1.480342 0.000000 15 C 4.907933 3.756354 2.460828 1.343715 0.000000 16 C 6.256626 5.025978 3.855904 2.518900 1.454573 17 C 7.361971 6.211774 4.905150 3.740469 2.459849 18 C 8.654476 7.454121 6.214692 4.949920 3.753918 19 C 8.991334 7.707353 6.647125 5.237541 4.272711 20 C 8.116964 6.790833 5.918865 4.445324 3.780602 21 C 6.744257 5.422987 4.547137 3.070519 2.523955 22 H 6.201900 4.858490 4.249532 2.805306 2.767675 23 H 8.658116 7.315436 6.611979 5.134022 4.668944 24 O 10.301978 9.002107 7.985795 6.558294 5.629283 25 C 11.316927 10.055817 8.924500 7.562587 6.486982 26 H 12.250040 10.966577 9.889692 8.494845 7.476311 27 H 11.337744 10.110544 8.923465 7.617840 6.483363 28 H 11.337744 10.110544 8.923465 7.617840 6.483363 29 H 9.499796 8.348581 7.041180 5.865534 4.599261 30 H 7.339880 6.314923 4.897889 3.993256 2.650232 31 H 5.008663 4.057919 2.597487 2.062934 1.087281 32 H 3.988207 2.645403 2.199477 1.084569 2.123388 33 O 2.830788 2.373064 1.227534 2.373064 2.830788 34 H 2.123388 1.084569 2.199477 2.645403 3.988207 35 H 1.087281 2.062934 2.597487 4.057919 5.008663 36 H 2.650232 3.993256 4.897889 6.314923 7.339880 37 H 4.599261 5.865534 7.041180 8.348581 9.499796 38 H 7.476311 8.494845 9.889692 10.966577 12.250040 39 H 6.483363 7.617840 8.923465 10.110544 11.337744 40 H 6.483363 7.617840 8.923465 10.110544 11.337744 16 17 18 19 20 16 C 0.000000 17 C 1.399112 0.000000 18 C 2.441216 1.390366 0.000000 19 C 2.819016 2.404266 1.394284 0.000000 20 C 2.429286 2.767310 2.415671 1.402160 0.000000 21 C 1.408419 2.397295 2.784829 2.411634 1.377740 22 H 2.162517 3.386276 3.867581 3.385175 2.122732 23 H 3.416044 3.849983 3.387427 2.141528 1.082849 24 O 4.174844 3.681190 2.439728 1.359000 2.338212 25 C 5.069515 4.224263 2.835415 2.390728 3.649543 26 H 6.038089 5.278699 3.896787 3.259655 4.349218 27 H 5.126980 4.156727 2.826636 2.717397 4.020710 28 H 5.126980 4.156727 2.826636 2.717397 4.020710 29 H 3.409487 2.139485 1.080740 2.161526 3.404860 30 H 2.145058 1.084223 2.137094 3.381993 3.851523 31 H 2.164022 2.621950 4.011576 4.823840 4.593261 32 H 2.822069 4.194622 5.217453 5.215140 4.182941 33 O 4.281823 5.050754 6.430142 7.092433 6.574319 34 H 5.048210 6.354188 7.482835 7.537299 6.473604 35 H 6.436679 7.392972 8.742889 9.240197 8.502802 36 H 8.753445 9.737638 11.083192 11.539924 10.732173 37 H 10.855388 11.945013 13.250979 13.571967 12.632452 38 H 13.461838 14.700079 15.903032 15.978280 14.852905 39 H 12.620472 13.791274 15.045920 15.237021 14.193569 40 H 12.620472 13.791274 15.045920 15.237021 14.193569 21 22 23 24 25 21 C 0.000000 22 H 1.082893 0.000000 23 H 2.148464 2.459451 0.000000 24 O 3.612439 4.460555 2.522996 0.000000 25 C 4.800458 5.741264 3.943501 1.422098 0.000000 26 H 5.612642 6.471926 4.402628 2.012093 1.087601 27 H 5.035655 6.017765 4.441537 2.084911 1.093799 28 H 5.035655 6.017765 4.441537 2.084911 1.093799 29 H 3.865406 4.948224 4.290422 2.735574 2.550734 30 H 3.382834 4.288651 4.934155 4.568300 4.873893 31 H 3.460160 3.833874 5.562248 6.172725 6.841209 32 H 2.842089 2.214386 4.670045 6.453934 7.601211 33 O 5.249827 5.157534 7.384864 8.451126 9.237672 34 H 5.156002 4.413393 6.852996 8.767842 9.922954 35 H 7.126692 6.728131 9.148662 10.581967 11.495206 36 H 9.355238 8.848986 11.302578 12.870774 13.820517 37 H 11.275502 10.622669 13.072947 14.866435 15.911112 38 H 13.579970 12.740032 15.073848 17.177599 18.367294 39 H 12.877757 12.117890 14.514252 16.483392 17.607757 40 H 12.877757 12.117890 14.514252 16.483392 17.607757 26 27 28 29 30 26 H 0.000000 27 H 1.780504 0.000000 28 H 1.780504 1.787383 0.000000 29 H 3.631744 2.349254 2.349254 0.000000 30 H 5.958224 4.674424 4.674424 2.445781 0.000000 31 H 7.884669 6.737271 6.737271 4.660253 2.345801 32 H 8.449304 7.745006 7.745006 6.224106 4.674524 33 O 10.257229 9.152775 9.152775 7.116558 4.774615 34 H 10.767821 10.045750 10.045750 8.451653 6.634611 35 H 12.474765 11.456135 11.456135 9.501851 7.210855 36 H 14.786991 13.788063 13.788063 11.847601 9.545794 37 H 16.831509 15.926821 15.926821 14.077804 11.847601 38 H 19.186951 18.476255 18.476255 16.831509 14.786991 39 H 18.476255 17.717048 17.626658 15.926821 13.788063 40 H 18.476255 17.626658 17.717048 15.926821 13.788063 31 32 33 34 35 31 H 0.000000 32 H 3.050406 0.000000 33 O 2.456760 3.306163 0.000000 34 H 4.540405 2.322162 3.306163 0.000000 35 H 4.870590 4.540405 2.456760 3.050406 0.000000 36 H 7.210855 6.634611 4.774615 4.674524 2.345801 37 H 9.501851 8.451653 7.116558 6.224106 4.660253 38 H 12.474765 10.767821 10.257229 8.449304 7.884669 39 H 11.456135 10.045750 9.152775 7.745006 6.737271 40 H 11.456135 10.045750 9.152775 7.745006 6.737271 36 37 38 39 40 36 H 0.000000 37 H 2.445781 0.000000 38 H 5.958224 3.631744 0.000000 39 H 4.674424 2.349254 1.780504 0.000000 40 H 4.674424 2.349254 1.780504 1.787383 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 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 8.760501 -0.543940 2 8 0 0.000000 7.583836 -1.342578 3 6 0 0.000000 6.376211 -0.719263 4 6 0 -0.000000 6.194874 0.663179 5 6 0 -0.000000 4.905095 1.182399 6 6 0 -0.000000 3.772422 0.361079 7 6 0 0.000000 3.984839 -1.031230 8 6 0 0.000000 5.255996 -1.562574 9 1 0 0.000000 5.416122 -2.633517 10 1 0 0.000000 3.138138 -1.706325 11 6 0 -0.000000 2.453966 0.975453 12 6 0 -0.000000 1.253545 0.371667 13 6 0 -0.000000 0.000000 1.159092 14 6 0 -0.000000 -1.253545 0.371667 15 6 0 -0.000000 -2.453966 0.975453 16 6 0 -0.000000 -3.772422 0.361079 17 6 0 -0.000000 -4.905095 1.182399 18 6 0 -0.000000 -6.194874 0.663179 19 6 0 -0.000000 -6.376211 -0.719263 20 6 0 -0.000000 -5.255996 -1.562574 21 6 0 -0.000000 -3.984839 -1.031230 22 1 0 -0.000000 -3.138138 -1.706325 23 1 0 -0.000000 -5.416122 -2.633517 24 8 0 -0.000000 -7.583836 -1.342578 25 6 0 -0.000000 -8.760501 -0.543940 26 1 0 0.000000 -9.593476 -1.243246 27 1 0 0.893691 -8.813329 0.084488 28 1 0 -0.893691 -8.813329 0.084488 29 1 0 -0.000000 -7.038902 1.338171 30 1 0 -0.000000 -4.772897 2.258532 31 1 0 -0.000000 -2.435295 2.062574 32 1 0 0.000000 -1.161081 -0.708953 33 8 0 -0.000000 0.000000 2.386625 34 1 0 0.000000 1.161081 -0.708953 35 1 0 0.000000 2.435295 2.062574 36 1 0 0.000000 4.772897 2.258532 37 1 0 0.000000 7.038902 1.338171 38 1 0 0.000000 9.593476 -1.243246 39 1 0 -0.893691 8.813329 0.084488 40 1 0 0.893691 8.813329 0.084488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905244 0.0597008 0.0571026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1477.0136668424 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 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= 702 RedAO= T EigKep= 1.81D-06 NBF= 257 97 105 243 NBsUse= 695 1.00D-06 EigRej= 9.65D-07 NBFU= 254 97 105 239 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385086/Gau-28791.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) (B2) (A1) (B2) (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) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (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) = -960.775112590 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 695 NBasis= 702 NAE= 78 NBE= 78 NFC= 0 NFV= 0 NROrb= 695 NOA= 78 NOB= 78 NVA= 617 NVB= 617 **** Warning!!: The largest alpha MO coefficient is 0.17315127D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 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=1111111111111111111111111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 7.64D-14 1.59D-09 XBig12= 9.45D+02 2.58D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.64D-14 1.59D-09 XBig12= 1.69D+02 2.71D+00. 63 vectors produced by pass 2 Test12= 7.64D-14 1.59D-09 XBig12= 8.74D+00 3.93D-01. 63 vectors produced by pass 3 Test12= 7.64D-14 1.59D-09 XBig12= 2.38D-01 7.23D-02. 63 vectors produced by pass 4 Test12= 7.64D-14 1.59D-09 XBig12= 2.52D-03 3.62D-03. 63 vectors produced by pass 5 Test12= 7.64D-14 1.59D-09 XBig12= 1.29D-05 2.58D-04. 57 vectors produced by pass 6 Test12= 7.64D-14 1.59D-09 XBig12= 4.24D-08 2.03D-05. 7 vectors produced by pass 7 Test12= 7.64D-14 1.59D-09 XBig12= 1.26D-10 9.49D-07. 3 vectors produced by pass 8 Test12= 7.64D-14 1.59D-09 XBig12= 3.17D-13 4.32D-08. 1 vectors produced by pass 9 Test12= 7.64D-14 1.59D-09 XBig12= 8.44D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 446 with 63 vectors. Isotropic polarizability for W= 0.000000 318.68 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) (B2) (A1) (B2) (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) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16973 -19.16973 -19.08379 -10.24764 -10.24764 Alpha occ. eigenvalues -- -10.24094 -10.23503 -10.23503 -10.18713 -10.18713 Alpha occ. eigenvalues -- -10.18661 -10.18661 -10.18587 -10.18587 -10.18531 Alpha occ. eigenvalues -- -10.18531 -10.18283 -10.18283 -10.18042 -10.18042 Alpha occ. eigenvalues -- -10.16730 -10.16728 -1.08404 -1.08404 -1.01648 Alpha occ. eigenvalues -- -0.87294 -0.87293 -0.80753 -0.80284 -0.76978 Alpha occ. eigenvalues -- -0.76728 -0.75836 -0.74919 -0.71926 -0.70793 Alpha occ. eigenvalues -- -0.65608 -0.62821 -0.62786 -0.61913 -0.59346 Alpha occ. eigenvalues -- -0.56444 -0.55066 -0.54682 -0.52674 -0.51249 Alpha occ. eigenvalues -- -0.49650 -0.48892 -0.48859 -0.48471 -0.48471 Alpha occ. eigenvalues -- -0.46388 -0.46222 -0.44737 -0.43882 -0.43707 Alpha occ. eigenvalues -- -0.43485 -0.42621 -0.41971 -0.40159 -0.39822 Alpha occ. eigenvalues -- -0.39745 -0.39637 -0.38902 -0.37682 -0.36953 Alpha occ. eigenvalues -- -0.36300 -0.36084 -0.35179 -0.34695 -0.34125 Alpha occ. eigenvalues -- -0.34124 -0.28984 -0.28321 -0.26980 -0.26968 Alpha occ. eigenvalues -- -0.24272 -0.22451 -0.21740 Alpha virt. eigenvalues -- -0.08625 -0.03830 -0.02480 -0.02401 -0.00333 Alpha virt. eigenvalues -- -0.00272 0.00597 0.01052 0.01773 0.01830 Alpha virt. eigenvalues -- 0.02037 0.02512 0.03199 0.03608 0.03804 Alpha virt. eigenvalues -- 0.04128 0.04275 0.04589 0.05149 0.05504 Alpha virt. eigenvalues -- 0.05559 0.05640 0.07292 0.07350 0.07441 Alpha virt. eigenvalues -- 0.07462 0.07811 0.08312 0.08625 0.09040 Alpha virt. eigenvalues -- 0.09611 0.10002 0.10229 0.10265 0.11452 Alpha virt. eigenvalues -- 0.11672 0.12034 0.12072 0.12555 0.12856 Alpha virt. eigenvalues -- 0.13080 0.13222 0.14010 0.14096 0.14369 Alpha virt. eigenvalues -- 0.14382 0.14501 0.14963 0.15393 0.15488 Alpha virt. eigenvalues -- 0.15667 0.15730 0.15846 0.16476 0.16943 Alpha virt. eigenvalues -- 0.17047 0.17437 0.17468 0.17910 0.18435 Alpha virt. eigenvalues -- 0.18672 0.19100 0.19395 0.19574 0.19907 Alpha virt. eigenvalues -- 0.20006 0.20126 0.20529 0.20741 0.20963 Alpha virt. eigenvalues -- 0.21466 0.21479 0.21541 0.21702 0.22367 Alpha virt. eigenvalues -- 0.22407 0.22809 0.23038 0.23290 0.23317 Alpha virt. eigenvalues -- 0.23653 0.23763 0.24751 0.24928 0.25549 Alpha virt. eigenvalues -- 0.25839 0.26327 0.26626 0.26872 0.26965 Alpha virt. eigenvalues -- 0.27670 0.27978 0.28993 0.29052 0.29166 Alpha virt. eigenvalues -- 0.29241 0.29443 0.30107 0.30569 0.31012 Alpha virt. eigenvalues -- 0.31715 0.32097 0.32583 0.32788 0.32987 Alpha virt. eigenvalues -- 0.33355 0.33837 0.33932 0.34760 0.35118 Alpha virt. eigenvalues -- 0.35501 0.36355 0.36825 0.37518 0.37965 Alpha virt. eigenvalues -- 0.38257 0.39263 0.40399 0.41594 0.41682 Alpha virt. eigenvalues -- 0.41804 0.42357 0.42436 0.44418 0.45087 Alpha virt. eigenvalues -- 0.45371 0.46673 0.47362 0.48007 0.48204 Alpha virt. eigenvalues -- 0.48234 0.49060 0.49671 0.50138 0.50636 Alpha virt. eigenvalues -- 0.50813 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-0.047710 0.019202 -0.037942 17 C -0.208741 -0.197766 -0.599495 0.001663 -0.000389 0.020413 18 C 0.214718 -1.138428 -0.252116 0.001714 0.027111 0.177443 19 C 6.104501 0.223317 -0.079960 0.002340 -0.045573 0.432124 20 C 0.223317 7.423275 0.015195 -0.051329 0.389902 -0.593707 21 C -0.079960 0.015195 6.599542 0.408790 -0.050547 -0.068841 22 H 0.002340 -0.051329 0.408790 0.597934 -0.007005 -0.000656 23 H -0.045573 0.389902 -0.050547 -0.007005 0.566445 0.006250 24 O 0.432124 -0.593707 -0.068841 -0.000656 0.006250 8.417276 25 C -0.054278 0.140693 0.032429 -0.000001 -0.001210 0.210548 26 H 0.024231 0.006571 0.001481 -0.000000 -0.000061 -0.052809 27 H -0.041976 0.002560 -0.004136 -0.000002 0.000100 -0.031298 28 H -0.041976 0.002560 -0.004136 -0.000002 0.000100 -0.031298 29 H -0.121947 0.000014 -0.004786 0.000121 -0.000385 -0.008320 30 H -0.002502 -0.009902 0.017194 -0.000544 0.000100 -0.000393 31 H 0.004267 -0.000399 0.005809 -0.000293 0.000023 -0.000009 32 H 0.003068 0.007128 0.019699 0.002089 0.000050 -0.000003 33 O 0.001239 0.000916 -0.004415 0.000070 -0.000000 0.000000 34 H -0.000075 -0.000640 0.000413 -0.000076 0.000000 0.000000 35 H -0.000003 -0.000023 -0.000053 -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 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 40 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 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000006 7 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 8 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 C 0.000003 0.000000 -0.000000 -0.000000 -0.000001 -0.000013 12 C -0.000039 -0.000000 0.000001 0.000001 0.000022 -0.000546 13 C -0.000238 0.000000 -0.000003 -0.000003 -0.000004 0.002185 14 C -0.001214 -0.000008 0.000039 0.000039 0.000319 -0.000777 15 C 0.002399 0.000053 -0.000587 -0.000587 0.000300 0.006612 16 C -0.013638 -0.000239 0.001000 0.001000 0.033299 -0.048483 17 C -0.049648 -0.002603 0.011185 0.011185 0.021516 0.391906 18 C -0.199760 -0.013549 0.024561 0.024561 0.420317 -0.024515 19 C -0.054278 0.024231 -0.041976 -0.041976 -0.121947 -0.002502 20 C 0.140693 0.006571 0.002560 0.002560 0.000014 -0.009902 21 C 0.032429 0.001481 -0.004136 -0.004136 -0.004786 0.017194 22 H -0.000001 -0.000000 -0.000002 -0.000002 0.000121 -0.000544 23 H -0.001210 -0.000061 0.000100 0.000100 -0.000385 0.000100 24 O 0.210548 -0.052809 -0.031298 -0.031298 -0.008320 -0.000393 25 C 4.863383 0.406833 0.413213 0.413213 -0.001968 0.000523 26 H 0.406833 0.545519 -0.027503 -0.027503 0.000247 -0.000002 27 H 0.413213 -0.027503 0.568120 -0.049550 -0.001325 0.000041 28 H 0.413213 -0.027503 -0.049550 0.568120 -0.001325 0.000041 29 H -0.001968 0.000247 -0.001325 -0.001325 0.582437 -0.006720 30 H 0.000523 -0.000002 0.000041 0.000041 -0.006720 0.576513 31 H 0.000039 -0.000000 0.000000 0.000000 -0.000046 0.007134 32 H 0.000016 -0.000000 0.000000 0.000000 -0.000000 0.000082 33 O -0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000267 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 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000000 0.000000 -0.000000 0.000016 0.000039 0.000523 2 O 0.000000 0.000000 0.000000 -0.000003 -0.000009 -0.000393 3 C -0.000003 -0.000075 0.001239 0.003068 0.004267 -0.002502 4 C 0.000000 0.000014 -0.003008 -0.000585 0.012841 -0.024515 5 C -0.000213 -0.001369 0.040416 -0.001731 0.003697 0.391906 6 C -0.000827 -0.004922 0.050145 -0.012708 -0.089589 -0.048483 7 C -0.000053 0.000413 -0.004415 0.019699 0.005809 0.017194 8 C -0.000023 -0.000640 0.000916 0.007128 -0.000399 -0.009902 9 H 0.000000 0.000000 -0.000000 0.000050 0.000023 0.000100 10 H -0.000000 -0.000076 0.000070 0.002089 -0.000293 -0.000544 11 C 0.001255 0.005583 -0.064138 -0.066292 0.382532 0.006612 12 C -0.008787 0.013653 0.086835 0.339068 -0.022993 -0.000777 13 C 0.019371 -0.009893 -0.038173 -0.009893 0.019371 0.002185 14 C -0.022993 0.339068 0.086835 0.013653 -0.008787 -0.000546 15 C 0.382532 -0.066292 -0.064138 0.005583 0.001255 -0.000013 16 C -0.089589 -0.012708 0.050145 -0.004922 -0.000827 -0.000006 17 C 0.003697 -0.001731 0.040416 -0.001369 -0.000213 -0.000000 18 C 0.012841 -0.000585 -0.003008 0.000014 0.000000 -0.000000 19 C 0.004267 0.003068 0.001239 -0.000075 -0.000003 -0.000000 20 C -0.000399 0.007128 0.000916 -0.000640 -0.000023 0.000000 21 C 0.005809 0.019699 -0.004415 0.000413 -0.000053 0.000000 22 H -0.000293 0.002089 0.000070 -0.000076 -0.000000 0.000000 23 H 0.000023 0.000050 -0.000000 0.000000 0.000000 -0.000000 24 O -0.000009 -0.000003 0.000000 0.000000 0.000000 0.000000 25 C 0.000039 0.000016 -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 -0.000000 0.000000 29 H -0.000046 -0.000000 0.000002 -0.000000 -0.000000 0.000000 30 H 0.007134 0.000082 -0.000267 0.000000 0.000000 -0.000000 31 H 0.541209 0.009307 0.010369 -0.000037 -0.000014 0.000000 32 H 0.009307 0.621206 0.004350 0.003078 -0.000037 0.000000 33 O 0.010369 0.004350 8.312178 0.004350 0.010369 -0.000267 34 H -0.000037 0.003078 0.004350 0.621206 0.009307 0.000082 35 H -0.000014 -0.000037 0.010369 0.009307 0.541209 0.007134 36 H 0.000000 0.000000 -0.000267 0.000082 0.007134 0.576513 37 H -0.000000 -0.000000 0.000002 -0.000000 -0.000046 -0.006720 38 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000041 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000041 37 38 39 40 1 C -0.001968 0.406833 0.413213 0.413213 2 O -0.008320 -0.052809 -0.031298 -0.031298 3 C -0.121947 0.024231 -0.041976 -0.041976 4 C 0.420317 -0.013549 0.024561 0.024561 5 C 0.021516 -0.002603 0.011185 0.011185 6 C 0.033299 -0.000239 0.001000 0.001000 7 C -0.004786 0.001481 -0.004136 -0.004136 8 C 0.000014 0.006571 0.002560 0.002560 9 H -0.000385 -0.000061 0.000100 0.000100 10 H 0.000121 -0.000000 -0.000002 -0.000002 11 C 0.000300 0.000053 -0.000587 -0.000587 12 C 0.000319 -0.000008 0.000039 0.000039 13 C -0.000004 0.000000 -0.000003 -0.000003 14 C 0.000022 -0.000000 0.000001 0.000001 15 C -0.000001 0.000000 -0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 -0.000000 0.000000 0.000000 24 O -0.000000 0.000000 -0.000000 -0.000000 25 C 0.000000 -0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 33 O 0.000002 0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 0.000000 35 H -0.000046 -0.000000 0.000000 0.000000 36 H -0.006720 -0.000002 0.000041 0.000041 37 H 0.582437 0.000247 -0.001325 -0.001325 38 H 0.000247 0.545519 -0.027503 -0.027503 39 H -0.001325 -0.027503 0.568120 -0.049550 40 H -0.001325 -0.027503 -0.049550 0.568120 Mulliken charges: 1 1 C -0.161298 2 O -0.442798 3 C 0.269412 4 C -0.130523 5 C -0.203578 6 C 0.739188 7 C -0.501796 8 C -0.286883 9 H 0.092163 10 H 0.085149 11 C -0.024557 12 C -0.011767 13 C 0.101630 14 C -0.011767 15 C -0.024557 16 C 0.739188 17 C -0.203578 18 C -0.130523 19 C 0.269412 20 C -0.286883 21 C -0.501796 22 H 0.085149 23 H 0.092163 24 O -0.442798 25 C -0.161298 26 H 0.139342 27 H 0.135560 28 H 0.135560 29 H 0.088233 30 H 0.092335 31 H 0.125433 32 H 0.069525 33 O -0.519030 34 H 0.069525 35 H 0.125433 36 H 0.092335 37 H 0.088233 38 H 0.139342 39 H 0.135560 40 H 0.135560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249164 2 O -0.442798 3 C 0.269412 4 C -0.042290 5 C -0.111243 6 C 0.739188 7 C -0.416647 8 C -0.194720 11 C 0.100876 12 C 0.057758 13 C 0.101630 14 C 0.057758 15 C 0.100876 16 C 0.739188 17 C -0.111243 18 C -0.042290 19 C 0.269412 20 C -0.194720 21 C -0.416647 24 O -0.442798 25 C 0.249164 33 O -0.519030 APT charges: 1 1 C 0.602764 2 O -1.196360 3 C 0.856083 4 C -0.273127 5 C 0.199061 6 C -0.371102 7 C 0.108448 8 C -0.288165 9 H 0.048628 10 H 0.046085 11 C 0.635783 12 C -0.856243 13 C 1.708096 14 C -0.856243 15 C 0.635783 16 C -0.371102 17 C 0.199061 18 C -0.273127 19 C 0.856083 20 C -0.288165 21 C 0.108448 22 H 0.046085 23 H 0.048628 24 O -1.196360 25 C 0.602764 26 H -0.007857 27 H -0.033050 28 H -0.033050 29 H 0.041676 30 H 0.045652 31 H 0.063835 32 H 0.028403 33 O -0.943022 34 H 0.028403 35 H 0.063835 36 H 0.045652 37 H 0.041676 38 H -0.007857 39 H -0.033050 40 H -0.033050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.528807 2 O -1.196360 3 C 0.856083 4 C -0.231451 5 C 0.244713 6 C -0.371102 7 C 0.154533 8 C -0.239538 11 C 0.699617 12 C -0.827840 13 C 1.708096 14 C -0.827840 15 C 0.699617 16 C -0.371102 17 C 0.244713 18 C -0.231451 19 C 0.856083 20 C -0.239537 21 C 0.154533 24 O -1.196360 25 C 0.528807 33 O -0.943022 Electronic spatial extent (au): = 17437.0928 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5927 Tot= 1.5927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.6703 YY= -57.6073 ZZ= -132.3589 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7914 YY= 51.2715 ZZ= -23.4800 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -26.1567 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5496 XZZ= 0.0000 YZZ= 0.0000 YYZ= 99.9383 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.9672 YYYY= -15224.7283 ZZZZ= -1168.7809 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -3893.3597 XXZZ= -234.0688 YYZZ= -3896.5392 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.477013666842D+03 E-N=-5.192175416003D+03 KE= 9.568357899996D+02 Symmetry A1 KE= 5.091130000775D+02 Symmetry A2 KE= 1.534643630361D+01 Symmetry B1 KE= 1.905294620918D+01 Symmetry B2 KE= 4.133234074092D+02 Exact polarizability: 132.103 -0.000 598.801 0.000 0.000 225.150 Approx polarizability: 213.576 -0.000 722.796 0.000 0.000 400.123 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 --- -5.8626 -1.2582 -1.2260 0.0009 0.0009 0.0015 Low frequencies --- 14.2488 20.3434 26.9329 Diagonal vibrational polarizability: 275.6554452 102.9611408 34.2224915 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 A1 Frequencies -- 14.2430 20.3414 26.9329 Red. masses -- 3.8955 3.4053 5.8115 Frc consts -- 0.0005 0.0008 0.0025 IR Inten -- 1.7599 0.0000 0.7015 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.00 -0.10 -0.00 0.00 -0.00 0.07 0.21 2 8 0.07 0.00 0.00 0.05 -0.00 0.00 -0.00 0.11 0.15 3 6 0.04 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.08 0.08 4 6 0.12 -0.00 0.00 -0.12 0.00 -0.00 -0.00 0.00 0.07 5 6 0.08 -0.00 -0.00 -0.12 -0.00 -0.00 0.00 -0.03 -0.00 6 6 -0.04 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.02 -0.06 7 6 -0.13 0.00 -0.00 0.18 -0.00 -0.00 0.00 0.09 -0.05 8 6 -0.10 0.00 -0.00 0.18 -0.00 -0.00 0.00 0.12 0.02 9 1 -0.17 0.00 0.00 0.31 -0.00 -0.00 0.00 0.18 0.03 10 1 -0.24 0.00 -0.00 0.30 -0.00 -0.00 0.00 0.13 -0.10 11 6 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.13 12 6 -0.12 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.16 13 6 -0.12 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.17 14 6 -0.12 -0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.16 15 6 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.13 16 6 -0.04 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 -0.06 17 6 0.08 0.00 0.00 0.12 0.00 -0.00 -0.00 0.03 -0.00 18 6 0.12 -0.00 0.00 0.12 0.00 0.00 -0.00 -0.00 0.07 19 6 0.04 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.08 0.08 20 6 -0.10 -0.00 0.00 -0.18 0.00 -0.00 0.00 -0.12 0.02 21 6 -0.13 -0.00 -0.00 -0.18 0.00 -0.00 0.00 -0.09 -0.05 22 1 -0.24 -0.00 -0.00 -0.30 0.00 -0.00 0.00 -0.13 -0.10 23 1 -0.17 -0.00 0.00 -0.31 0.00 -0.00 0.00 -0.18 0.03 24 8 0.07 -0.00 0.00 -0.05 0.00 0.00 0.00 -0.11 0.15 25 6 0.20 -0.00 0.00 0.10 0.00 0.00 0.00 -0.07 0.21 26 1 0.21 -0.00 0.00 0.06 0.00 0.00 0.00 -0.11 0.26 27 1 0.25 0.06 -0.07 0.18 0.04 -0.11 -0.00 -0.03 0.22 28 1 0.25 -0.06 0.07 0.18 -0.04 0.11 0.00 -0.03 0.22 29 1 0.22 0.00 0.00 0.23 0.00 0.00 -0.00 0.03 0.11 30 1 0.15 0.00 0.00 0.24 0.00 -0.00 -0.00 0.08 -0.01 31 1 -0.01 0.00 -0.00 0.05 0.00 -0.00 -0.00 0.05 -0.13 32 1 -0.17 -0.00 -0.00 -0.05 0.00 -0.00 0.00 -0.03 -0.16 33 8 -0.09 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.17 34 1 -0.17 -0.00 -0.00 0.05 -0.00 -0.00 0.00 0.03 -0.16 35 1 -0.01 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.05 -0.13 36 1 0.15 -0.00 -0.00 -0.24 -0.00 -0.00 0.00 -0.08 -0.01 37 1 0.22 -0.00 0.00 -0.23 0.00 0.00 -0.00 -0.03 0.11 38 1 0.21 0.00 0.00 -0.06 -0.00 0.00 -0.00 0.11 0.26 39 1 0.25 0.06 0.07 -0.18 -0.04 -0.11 0.00 0.03 0.22 40 1 0.25 -0.06 -0.07 -0.18 0.04 0.11 -0.00 0.03 0.22 4 5 6 A2 B1 B1 Frequencies -- 45.1737 62.7672 78.5426 Red. masses -- 4.7386 5.1215 3.5041 Frc consts -- 0.0057 0.0119 0.0127 IR Inten -- 0.0000 0.0043 2.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.00 0.20 -0.00 -0.00 -0.03 -0.00 -0.00 2 8 0.11 0.00 0.00 0.05 -0.00 -0.00 0.04 -0.00 -0.00 3 6 -0.01 0.00 0.00 -0.05 -0.00 -0.00 0.02 -0.00 -0.00 4 6 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 -0.00 5 6 -0.19 -0.00 -0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 6 6 -0.16 0.00 -0.00 -0.11 0.00 0.00 0.01 0.00 0.00 7 6 -0.09 0.00 -0.00 -0.06 -0.00 0.00 0.06 -0.00 0.00 8 6 -0.02 0.00 0.00 -0.03 -0.00 0.00 0.07 -0.00 0.00 9 1 0.05 0.00 0.00 0.03 -0.00 0.00 0.12 -0.00 0.00 10 1 -0.08 0.00 -0.00 -0.03 -0.00 0.00 0.11 -0.00 0.00 11 6 -0.16 -0.00 -0.00 -0.05 0.00 0.00 0.01 0.00 0.00 12 6 -0.06 0.00 -0.00 0.08 0.00 0.00 -0.25 0.00 0.00 13 6 0.00 -0.00 -0.00 0.16 -0.00 0.00 -0.08 0.00 0.00 14 6 0.06 -0.00 -0.00 0.08 0.00 -0.00 -0.25 0.00 -0.00 15 6 0.16 0.00 -0.00 -0.05 0.00 -0.00 0.01 0.00 -0.00 16 6 0.16 -0.00 -0.00 -0.11 0.00 -0.00 0.01 0.00 -0.00 17 6 0.19 0.00 -0.00 -0.18 0.00 -0.00 -0.01 0.00 -0.00 18 6 0.11 -0.00 0.00 -0.14 0.00 -0.00 -0.02 0.00 0.00 19 6 0.01 -0.00 0.00 -0.05 0.00 -0.00 0.02 -0.00 0.00 20 6 0.02 -0.00 0.00 -0.03 0.00 -0.00 0.07 -0.00 -0.00 21 6 0.09 -0.00 -0.00 -0.06 0.00 -0.00 0.06 -0.00 -0.00 22 1 0.08 -0.00 -0.00 -0.03 0.00 -0.00 0.11 -0.00 -0.00 23 1 -0.05 -0.00 0.00 0.03 0.00 -0.00 0.12 -0.00 -0.00 24 8 -0.11 -0.00 0.00 0.05 0.00 -0.00 0.04 -0.00 0.00 25 6 -0.20 -0.00 0.00 0.20 0.00 0.00 -0.03 -0.00 0.00 26 1 -0.33 -0.00 0.00 0.34 0.00 0.00 -0.02 -0.00 0.00 27 1 -0.18 -0.10 -0.04 0.19 0.13 0.02 -0.06 -0.03 0.04 28 1 -0.18 0.10 0.04 0.19 -0.13 -0.02 -0.06 0.03 -0.04 29 1 0.12 0.00 0.00 -0.18 0.00 -0.00 -0.04 0.00 0.00 30 1 0.25 0.00 -0.00 -0.23 0.00 -0.00 -0.03 0.00 -0.00 31 1 0.21 0.00 -0.00 -0.08 0.00 -0.00 0.25 0.00 -0.00 32 1 0.00 -0.00 -0.00 0.11 0.00 -0.00 -0.54 0.00 -0.00 33 8 0.00 -0.00 -0.00 0.27 -0.00 0.00 0.23 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.11 0.00 0.00 -0.54 0.00 0.00 35 1 -0.21 -0.00 -0.00 -0.08 0.00 0.00 0.25 0.00 0.00 36 1 -0.25 -0.00 -0.00 -0.23 0.00 0.00 -0.03 0.00 0.00 37 1 -0.12 -0.00 0.00 -0.18 0.00 -0.00 -0.04 0.00 -0.00 38 1 0.33 0.00 0.00 0.34 -0.00 -0.00 -0.02 -0.00 -0.00 39 1 0.18 0.10 -0.04 0.19 0.13 -0.02 -0.06 -0.03 -0.04 40 1 0.18 -0.10 0.04 0.19 -0.13 0.02 -0.06 0.03 0.04 7 8 9 B2 A2 B1 Frequencies -- 88.7974 101.0736 105.6836 Red. masses -- 5.3132 3.6563 3.7790 Frc consts -- 0.0247 0.0220 0.0249 IR Inten -- 0.8188 0.0000 8.0687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.17 -0.17 0.00 -0.00 -0.15 0.00 0.00 2 8 0.00 -0.07 -0.08 0.17 0.00 0.00 0.18 0.00 0.00 3 6 0.00 -0.02 0.01 0.10 0.00 0.00 0.09 0.00 -0.00 4 6 0.00 0.06 0.02 0.11 0.00 0.00 0.09 -0.00 -0.00 5 6 0.00 0.08 0.10 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 6 6 -0.00 0.04 0.17 -0.08 0.00 -0.00 -0.10 -0.00 -0.00 7 6 -0.00 -0.04 0.15 -0.10 0.00 -0.00 -0.12 0.00 -0.00 8 6 -0.00 -0.07 0.08 -0.00 0.00 -0.00 -0.02 0.00 -0.00 9 1 -0.00 -0.14 0.07 -0.02 0.00 0.00 -0.04 0.00 -0.00 10 1 -0.00 -0.07 0.20 -0.19 0.00 -0.00 -0.22 0.00 -0.00 11 6 -0.00 0.04 0.18 -0.11 0.00 -0.00 -0.10 -0.00 -0.00 12 6 0.00 0.07 0.12 -0.06 -0.00 0.00 0.04 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.07 -0.00 0.00 14 6 0.00 0.07 -0.12 0.06 0.00 0.00 0.04 -0.00 0.00 15 6 -0.00 0.04 -0.18 0.11 -0.00 0.00 -0.10 -0.00 0.00 16 6 -0.00 0.04 -0.17 0.08 -0.00 0.00 -0.10 -0.00 0.00 17 6 0.00 0.08 -0.10 -0.02 -0.00 0.00 -0.01 -0.00 0.00 18 6 0.00 0.06 -0.02 -0.11 -0.00 0.00 0.09 -0.00 0.00 19 6 0.00 -0.02 -0.01 -0.10 -0.00 0.00 0.09 0.00 0.00 20 6 -0.00 -0.07 -0.08 0.00 -0.00 0.00 -0.02 0.00 0.00 21 6 -0.00 -0.04 -0.15 0.10 -0.00 0.00 -0.12 0.00 0.00 22 1 -0.00 -0.07 -0.20 0.19 -0.00 -0.00 -0.22 0.00 0.00 23 1 -0.00 -0.14 -0.07 0.02 -0.00 0.00 -0.04 0.00 0.00 24 8 0.00 -0.07 0.08 -0.17 -0.00 0.00 0.18 0.00 -0.00 25 6 -0.00 -0.01 0.17 0.17 -0.00 -0.00 -0.15 0.00 -0.00 26 1 -0.00 -0.06 0.24 0.24 -0.00 -0.00 -0.20 0.00 -0.00 27 1 -0.00 0.04 0.18 0.27 0.19 -0.12 -0.25 -0.17 0.13 28 1 0.00 0.04 0.18 0.27 -0.19 0.12 -0.25 0.17 -0.13 29 1 0.00 0.10 0.03 -0.19 -0.00 0.00 0.16 -0.00 -0.00 30 1 0.00 0.15 -0.11 -0.04 -0.00 0.00 0.01 -0.00 0.00 31 1 -0.00 0.02 -0.18 0.14 -0.00 0.00 -0.17 -0.00 0.00 32 1 0.00 0.15 -0.11 0.01 0.00 0.00 0.14 -0.00 0.00 33 8 -0.00 -0.11 -0.00 -0.00 0.00 0.00 0.10 0.00 0.00 34 1 0.00 0.15 0.11 -0.01 -0.00 0.00 0.14 -0.00 -0.00 35 1 -0.00 0.02 0.18 -0.14 0.00 -0.00 -0.17 -0.00 -0.00 36 1 0.00 0.15 0.11 0.04 -0.00 -0.00 0.01 -0.00 -0.00 37 1 0.00 0.10 -0.03 0.19 -0.00 0.00 0.16 -0.00 0.00 38 1 -0.00 -0.06 -0.24 -0.24 0.00 -0.00 -0.20 0.00 0.00 39 1 -0.00 0.04 -0.18 -0.27 -0.19 -0.12 -0.25 -0.17 -0.13 40 1 0.00 0.04 -0.18 -0.27 0.19 0.12 -0.25 0.17 0.13 10 11 12 A1 A2 A1 Frequencies -- 152.0928 181.4849 189.2514 Red. masses -- 5.7231 3.2793 5.2372 Frc consts -- 0.0780 0.0636 0.1105 IR Inten -- 0.0172 0.0000 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.19 -0.12 -0.01 -0.00 0.00 0.00 -0.03 0.18 2 8 0.00 0.14 -0.05 0.08 0.00 0.00 -0.00 0.07 0.02 3 6 -0.00 0.15 -0.01 -0.02 -0.00 -0.00 0.00 0.02 -0.09 4 6 -0.00 0.15 -0.01 -0.05 -0.00 -0.00 0.00 -0.02 -0.09 5 6 -0.00 0.14 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.12 6 6 0.00 0.11 0.02 0.02 -0.00 -0.00 -0.00 -0.01 -0.12 7 6 -0.00 0.13 0.02 -0.06 -0.00 -0.00 0.00 0.01 -0.12 8 6 -0.00 0.14 0.01 -0.08 0.00 -0.00 0.00 0.03 -0.11 9 1 -0.00 0.12 0.01 -0.13 0.00 -0.00 0.00 0.04 -0.11 10 1 -0.00 0.14 0.01 -0.11 -0.00 -0.00 0.00 0.02 -0.14 11 6 0.00 0.08 0.03 0.07 0.00 0.00 -0.00 0.04 0.00 12 6 0.00 0.04 0.07 0.28 -0.00 0.00 0.00 -0.03 0.15 13 6 0.00 0.00 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.21 14 6 -0.00 -0.04 0.07 -0.28 0.00 0.00 -0.00 0.03 0.15 15 6 -0.00 -0.08 0.03 -0.07 -0.00 0.00 0.00 -0.04 0.00 16 6 -0.00 -0.11 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.12 17 6 0.00 -0.14 -0.00 0.03 0.00 -0.00 -0.00 0.01 -0.12 18 6 0.00 -0.15 -0.01 0.05 0.00 -0.00 -0.00 0.02 -0.09 19 6 0.00 -0.15 -0.01 0.02 0.00 -0.00 -0.00 -0.02 -0.09 20 6 0.00 -0.14 0.01 0.08 0.00 -0.00 -0.00 -0.03 -0.11 21 6 -0.00 -0.13 0.02 0.06 0.00 -0.00 -0.00 -0.01 -0.12 22 1 0.00 -0.14 0.01 0.11 0.00 -0.00 -0.00 -0.02 -0.14 23 1 0.00 -0.12 0.01 0.13 -0.00 -0.00 -0.00 -0.04 -0.11 24 8 -0.00 -0.14 -0.05 -0.08 -0.00 0.00 0.00 -0.07 0.02 25 6 0.00 -0.19 -0.12 0.01 0.00 0.00 -0.00 0.03 0.18 26 1 -0.00 -0.15 -0.18 -0.15 -0.00 0.00 0.00 -0.07 0.30 27 1 0.00 -0.23 -0.12 0.12 -0.03 -0.16 -0.00 0.12 0.19 28 1 -0.00 -0.23 -0.12 0.12 0.03 0.16 0.00 0.12 0.19 29 1 0.00 -0.15 -0.01 0.06 0.00 -0.00 -0.00 0.04 -0.07 30 1 0.00 -0.16 0.00 0.02 0.00 -0.00 0.00 0.02 -0.12 31 1 -0.00 -0.11 0.03 0.14 -0.00 0.00 0.00 -0.17 0.00 32 1 0.00 -0.03 0.07 -0.49 0.00 0.00 -0.00 0.12 0.16 33 8 -0.00 0.00 0.07 -0.00 -0.00 0.00 -0.00 0.00 0.22 34 1 -0.00 0.03 0.07 0.49 -0.00 0.00 0.00 -0.12 0.16 35 1 0.00 0.11 0.03 -0.14 0.00 0.00 -0.00 0.17 0.00 36 1 -0.00 0.16 0.00 -0.02 -0.00 -0.00 -0.00 -0.02 -0.12 37 1 -0.00 0.15 -0.01 -0.06 -0.00 -0.00 0.00 -0.04 -0.07 38 1 0.00 0.15 -0.18 0.15 0.00 0.00 -0.00 0.07 0.30 39 1 -0.00 0.23 -0.12 -0.12 0.03 -0.16 0.00 -0.12 0.19 40 1 0.00 0.23 -0.12 -0.12 -0.03 0.16 -0.00 -0.12 0.19 13 14 15 A2 B1 B2 Frequencies -- 191.9446 193.8281 241.9317 Red. masses -- 1.9373 2.1653 3.4334 Frc consts -- 0.0421 0.0479 0.1184 IR Inten -- 0.0000 0.3823 0.8117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.12 0.18 2 8 0.08 0.00 0.00 0.10 -0.00 -0.00 0.00 0.02 -0.03 3 6 -0.03 0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.02 -0.10 4 6 -0.06 -0.00 -0.00 -0.07 0.00 0.00 -0.00 0.02 -0.10 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 -0.04 6 6 0.04 -0.00 -0.00 0.05 0.00 0.00 -0.00 0.03 0.01 7 6 -0.03 0.00 -0.00 -0.04 -0.00 0.00 -0.00 -0.02 -0.00 8 6 -0.06 0.00 -0.00 -0.08 -0.00 0.00 -0.00 -0.05 -0.07 9 1 -0.07 0.00 -0.00 -0.11 -0.00 0.00 -0.00 -0.10 -0.08 10 1 -0.01 0.00 -0.00 -0.05 -0.00 0.00 -0.00 -0.05 0.03 11 6 0.12 0.00 -0.00 0.13 -0.00 0.00 0.00 0.07 0.08 12 6 -0.09 -0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.08 13 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.03 -0.00 14 6 0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 0.07 -0.08 15 6 -0.12 -0.00 -0.00 0.13 0.00 -0.00 0.00 0.07 -0.08 16 6 -0.04 0.00 -0.00 0.05 0.00 0.00 -0.00 0.03 -0.01 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.04 18 6 0.06 0.00 -0.00 -0.07 -0.00 0.00 -0.00 0.02 0.10 19 6 0.03 -0.00 -0.00 -0.04 0.00 0.00 0.00 -0.02 0.10 20 6 0.06 -0.00 -0.00 -0.08 0.00 0.00 -0.00 -0.05 0.07 21 6 0.03 -0.00 -0.00 -0.04 -0.00 0.00 -0.00 -0.02 0.00 22 1 0.01 -0.00 -0.00 -0.05 0.00 0.00 -0.00 -0.05 -0.03 23 1 0.07 -0.00 -0.00 -0.11 0.00 0.00 -0.00 -0.10 0.08 24 8 -0.08 -0.00 0.00 0.10 0.00 -0.00 0.00 0.02 0.03 25 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.12 -0.18 26 1 -0.24 -0.00 0.00 0.31 0.00 -0.00 -0.00 0.01 -0.34 27 1 0.16 -0.08 -0.22 -0.20 0.10 0.28 0.00 -0.24 -0.19 28 1 0.16 0.08 0.22 -0.20 -0.10 -0.28 -0.00 -0.24 -0.19 29 1 0.10 0.00 -0.00 -0.11 -0.00 0.00 -0.00 0.04 0.13 30 1 -0.02 0.00 -0.00 0.02 0.00 0.00 -0.00 0.11 0.03 31 1 -0.35 -0.00 0.00 0.26 0.00 -0.00 0.00 0.11 -0.08 32 1 0.33 0.00 0.00 -0.12 -0.00 -0.00 -0.00 0.11 -0.08 33 8 -0.00 0.00 0.00 -0.07 0.00 -0.00 -0.00 -0.07 -0.00 34 1 -0.33 -0.00 0.00 -0.12 0.00 -0.00 -0.00 0.11 0.08 35 1 0.35 0.00 0.00 0.26 -0.00 0.00 0.00 0.11 0.08 36 1 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.11 -0.03 37 1 -0.10 -0.00 -0.00 -0.11 0.00 0.00 -0.00 0.04 -0.13 38 1 0.24 0.00 0.00 0.31 -0.00 -0.00 -0.00 0.01 0.34 39 1 -0.16 0.08 -0.22 -0.20 0.10 -0.28 0.00 -0.24 0.19 40 1 -0.16 -0.08 0.22 -0.20 -0.10 0.28 -0.00 -0.24 0.19 16 17 18 A2 B1 B2 Frequencies -- 246.9563 248.4399 258.7495 Red. masses -- 1.3353 1.3855 9.4501 Frc consts -- 0.0480 0.0504 0.3728 IR Inten -- 0.0000 0.4817 1.1031 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 -0.17 0.03 2 8 0.06 0.00 -0.00 -0.06 0.00 -0.00 -0.00 -0.14 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.10 0.03 4 6 -0.04 0.00 0.00 0.05 0.00 -0.00 0.00 -0.02 0.04 5 6 -0.04 0.00 0.00 0.04 0.00 -0.00 -0.00 0.00 0.09 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.07 7 6 -0.02 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.06 0.07 8 6 -0.02 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.10 0.03 9 1 -0.02 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.10 0.03 10 1 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.10 0.12 11 6 0.07 -0.00 0.00 -0.07 0.00 0.00 -0.00 0.04 -0.03 12 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.11 -0.15 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.23 -0.00 14 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.11 0.15 15 6 -0.07 0.00 -0.00 -0.07 0.00 -0.00 -0.00 0.04 0.03 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.07 17 6 0.04 -0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.09 18 6 0.04 -0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.04 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 -0.03 20 6 0.02 0.00 0.00 0.03 -0.00 0.00 0.00 -0.10 -0.03 21 6 0.02 0.00 0.00 0.02 -0.00 0.00 0.00 -0.06 -0.07 22 1 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.10 -0.12 23 1 0.02 0.00 0.00 0.03 -0.00 0.00 0.00 -0.10 -0.03 24 8 -0.06 0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.14 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.17 -0.03 26 1 0.41 0.00 -0.00 0.41 0.00 -0.00 0.00 -0.14 -0.06 27 1 -0.18 0.21 0.26 -0.18 0.21 0.26 0.00 -0.19 -0.03 28 1 -0.18 -0.21 -0.26 -0.18 -0.21 -0.26 -0.00 -0.19 -0.03 29 1 0.03 -0.00 0.00 0.04 0.00 0.00 0.00 0.01 0.00 30 1 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 -0.08 31 1 -0.15 0.00 -0.00 -0.16 0.00 -0.00 -0.00 -0.09 0.04 32 1 0.07 -0.00 -0.00 0.08 0.00 -0.00 0.00 0.11 0.14 33 8 0.00 -0.00 -0.00 0.03 -0.00 0.00 0.00 0.57 -0.00 34 1 -0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.11 -0.14 35 1 0.15 -0.00 0.00 -0.16 0.00 0.00 -0.00 -0.09 -0.04 36 1 -0.05 0.00 0.00 0.05 0.00 -0.00 -0.00 0.00 0.08 37 1 -0.03 0.00 0.00 0.04 0.00 -0.00 0.00 0.01 -0.00 38 1 -0.41 0.00 -0.00 0.41 0.00 0.00 0.00 -0.14 0.06 39 1 0.18 -0.21 0.26 -0.18 0.21 -0.26 0.00 -0.19 0.03 40 1 0.18 0.21 -0.26 -0.18 -0.21 0.26 -0.00 -0.19 0.03 19 20 21 A1 B1 A2 Frequencies -- 294.4035 374.9232 377.4508 Red. masses -- 3.7598 3.6831 4.1469 Frc consts -- 0.1920 0.3050 0.3481 IR Inten -- 5.4309 3.3153 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 0.13 -0.01 0.00 -0.00 -0.01 -0.00 0.00 2 8 0.00 0.03 -0.07 -0.09 -0.00 0.00 -0.10 0.00 0.00 3 6 -0.00 0.01 -0.10 0.11 0.00 0.00 0.13 -0.00 -0.00 4 6 -0.00 0.08 -0.09 0.06 0.00 0.00 0.06 -0.00 -0.00 5 6 0.00 0.13 0.03 -0.06 -0.00 -0.00 -0.07 0.00 -0.00 6 6 0.00 0.07 0.10 -0.15 -0.00 -0.00 -0.16 -0.00 0.00 7 6 0.00 0.01 0.09 -0.14 0.00 -0.00 -0.16 -0.00 0.00 8 6 -0.00 -0.04 -0.03 0.16 0.00 0.00 0.17 -0.00 -0.00 9 1 -0.00 -0.14 -0.04 0.26 0.00 0.00 0.27 -0.00 -0.00 10 1 0.00 -0.04 0.15 -0.21 0.00 -0.00 -0.26 -0.00 0.00 11 6 0.00 0.04 0.06 0.13 -0.00 -0.00 0.14 0.00 0.00 12 6 -0.00 0.07 -0.03 0.03 -0.00 -0.00 0.07 0.00 0.00 13 6 -0.00 -0.00 -0.10 0.06 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 -0.07 -0.03 0.03 -0.00 -0.00 -0.07 -0.00 -0.00 15 6 0.00 -0.04 0.06 0.13 -0.00 0.00 -0.14 0.00 0.00 16 6 -0.00 -0.07 0.10 -0.15 -0.00 0.00 0.16 -0.00 0.00 17 6 -0.00 -0.13 0.03 -0.06 -0.00 0.00 0.07 -0.00 -0.00 18 6 -0.00 -0.08 -0.09 0.06 0.00 -0.00 -0.06 -0.00 -0.00 19 6 0.00 -0.01 -0.10 0.11 0.00 -0.00 -0.13 0.00 -0.00 20 6 0.00 0.04 -0.03 0.16 0.00 -0.00 -0.17 0.00 -0.00 21 6 -0.00 -0.01 0.09 -0.14 0.00 0.00 0.16 0.00 0.00 22 1 -0.00 0.04 0.15 -0.21 0.00 0.00 0.26 0.00 0.00 23 1 0.00 0.14 -0.04 0.26 0.00 -0.00 -0.27 0.00 -0.00 24 8 -0.00 -0.03 -0.07 -0.09 -0.00 0.00 0.10 -0.00 -0.00 25 6 0.00 0.10 0.13 -0.01 0.00 0.00 0.01 0.00 0.00 26 1 0.00 -0.03 0.28 0.09 -0.00 0.00 -0.10 -0.00 0.00 27 1 -0.00 0.22 0.14 -0.02 0.08 0.03 0.02 -0.09 -0.03 28 1 0.00 0.22 0.14 -0.02 -0.08 -0.03 0.02 0.09 0.03 29 1 -0.00 -0.12 -0.14 0.04 -0.00 -0.00 -0.04 -0.00 -0.00 30 1 -0.00 -0.23 0.04 -0.05 -0.00 0.00 0.06 -0.00 0.00 31 1 0.00 0.02 0.06 0.43 0.00 0.00 -0.40 0.00 0.00 32 1 0.00 -0.14 -0.03 -0.24 -0.00 -0.00 0.17 -0.00 -0.00 33 8 0.00 -0.00 -0.10 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.14 -0.03 -0.24 -0.00 0.00 -0.17 0.00 -0.00 35 1 0.00 -0.02 0.06 0.43 0.00 -0.00 0.40 0.00 0.00 36 1 0.00 0.23 0.04 -0.05 -0.00 -0.00 -0.06 0.00 -0.00 37 1 0.00 0.12 -0.14 0.04 -0.00 0.00 0.04 0.00 -0.00 38 1 -0.00 0.03 0.28 0.09 -0.00 -0.00 0.10 0.00 0.00 39 1 0.00 -0.22 0.14 -0.02 0.08 -0.03 -0.02 0.09 -0.03 40 1 -0.00 -0.22 0.14 -0.02 -0.08 0.03 -0.02 -0.09 0.03 22 23 24 B2 B1 A2 Frequencies -- 410.5882 428.2924 428.5283 Red. masses -- 4.7270 2.9362 2.9764 Frc consts -- 0.4695 0.3173 0.3220 IR Inten -- 46.7732 0.3469 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 -0.10 0.08 -0.01 -0.00 0.00 -0.02 -0.00 0.00 3 6 -0.00 -0.06 0.10 0.02 -0.00 0.00 0.02 -0.00 0.00 4 6 -0.00 -0.05 0.09 0.17 -0.00 0.00 0.17 -0.00 -0.00 5 6 0.00 -0.08 -0.05 -0.16 -0.00 -0.00 -0.17 -0.00 -0.00 6 6 0.00 0.01 -0.13 -0.04 0.00 -0.00 -0.04 -0.00 0.00 7 6 -0.00 -0.02 -0.15 0.12 -0.00 -0.00 0.11 -0.00 0.00 8 6 0.00 0.02 -0.02 -0.12 -0.00 -0.00 -0.12 -0.00 0.00 9 1 0.00 0.18 0.01 -0.22 0.00 -0.00 -0.23 -0.00 0.00 10 1 -0.00 0.01 -0.19 0.32 -0.00 -0.00 0.31 -0.00 -0.00 11 6 -0.00 0.15 0.06 0.04 0.00 0.00 0.04 -0.00 0.00 12 6 -0.00 0.14 0.12 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.00 0.10 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.14 -0.12 0.00 0.00 -0.00 -0.01 0.00 -0.00 15 6 -0.00 0.15 -0.06 0.04 0.00 -0.00 -0.04 0.00 0.00 16 6 0.00 0.01 0.13 -0.04 0.00 0.00 0.04 0.00 0.00 17 6 0.00 -0.08 0.05 -0.16 -0.00 0.00 0.17 0.00 -0.00 18 6 -0.00 -0.05 -0.09 0.17 -0.00 -0.00 -0.17 0.00 -0.00 19 6 -0.00 -0.06 -0.10 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 20 6 0.00 0.02 0.02 -0.12 -0.00 0.00 0.12 0.00 0.00 21 6 -0.00 -0.02 0.15 0.12 -0.00 0.00 -0.11 0.00 0.00 22 1 -0.00 0.01 0.19 0.32 -0.00 0.00 -0.31 0.00 0.00 23 1 0.00 0.18 -0.01 -0.22 0.00 0.00 0.23 0.00 0.00 24 8 0.00 -0.10 -0.08 -0.01 -0.00 -0.00 0.02 -0.00 0.00 25 6 0.00 -0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 -0.12 0.15 0.05 -0.00 0.00 -0.05 -0.00 -0.00 27 1 -0.00 0.05 0.06 -0.03 0.02 0.03 0.03 -0.02 -0.03 28 1 0.00 0.05 0.06 -0.03 -0.02 -0.03 0.03 0.02 0.03 29 1 -0.00 -0.07 -0.11 0.33 -0.00 -0.00 -0.34 0.00 -0.00 30 1 0.00 -0.22 0.07 -0.34 -0.00 0.00 0.35 -0.00 -0.00 31 1 -0.00 0.31 -0.06 0.12 0.00 -0.00 -0.11 0.00 0.00 32 1 0.00 0.19 -0.12 -0.11 0.00 -0.00 0.09 -0.00 -0.00 33 8 0.00 -0.05 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.19 0.12 -0.11 0.00 0.00 -0.09 0.00 0.00 35 1 -0.00 0.31 0.06 0.12 0.00 0.00 0.11 -0.00 0.00 36 1 0.00 -0.22 -0.07 -0.34 -0.00 -0.00 -0.35 0.00 -0.00 37 1 -0.00 -0.07 0.11 0.33 -0.00 0.00 0.34 -0.00 -0.00 38 1 -0.00 -0.12 -0.15 0.05 -0.00 -0.00 0.05 0.00 -0.00 39 1 -0.00 0.05 -0.06 -0.03 0.02 -0.03 -0.03 0.02 -0.03 40 1 0.00 0.05 -0.06 -0.03 -0.02 0.03 -0.03 -0.02 0.03 25 26 27 A1 B2 B1 Frequencies -- 452.7086 454.2514 520.9020 Red. masses -- 4.9140 5.1145 2.3081 Frc consts -- 0.5934 0.6218 0.3690 IR Inten -- 1.4115 4.2325 31.3572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.03 0.00 0.21 0.02 -0.00 0.00 -0.00 2 8 0.00 0.13 0.07 0.00 0.10 0.10 -0.04 0.00 0.00 3 6 0.00 -0.00 -0.10 -0.00 -0.02 -0.07 0.16 -0.00 -0.00 4 6 -0.00 -0.09 -0.12 -0.00 -0.10 -0.10 -0.00 -0.00 -0.00 5 6 0.00 -0.06 -0.03 0.00 -0.07 -0.05 -0.06 -0.00 0.00 6 6 0.00 -0.11 0.07 -0.00 -0.10 0.03 0.14 -0.00 0.00 7 6 -0.00 -0.10 0.06 -0.00 -0.11 0.01 -0.04 -0.00 0.00 8 6 0.00 -0.10 -0.04 0.00 -0.10 -0.04 -0.01 -0.00 -0.00 9 1 -0.00 -0.26 -0.06 0.00 -0.20 -0.06 -0.31 -0.00 -0.00 10 1 -0.00 -0.11 0.07 0.00 -0.11 0.01 -0.34 -0.00 0.00 11 6 -0.00 -0.09 0.10 0.00 -0.03 0.15 0.01 -0.00 -0.00 12 6 -0.00 -0.02 -0.00 0.00 0.03 0.07 -0.02 -0.00 -0.00 13 6 -0.00 -0.00 -0.05 0.00 0.03 -0.00 -0.07 0.00 0.00 14 6 0.00 0.02 -0.00 0.00 0.03 -0.07 -0.02 0.00 -0.00 15 6 0.00 0.09 0.10 0.00 -0.03 -0.15 0.01 0.00 -0.00 16 6 -0.00 0.11 0.07 -0.00 -0.10 -0.03 0.14 0.00 0.00 17 6 -0.00 0.06 -0.03 0.00 -0.07 0.05 -0.06 -0.00 -0.00 18 6 0.00 0.09 -0.12 -0.00 -0.10 0.10 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.10 -0.00 -0.02 0.07 0.16 -0.00 0.00 20 6 -0.00 0.10 -0.04 0.00 -0.10 0.04 -0.01 -0.00 0.00 21 6 -0.00 0.10 0.06 -0.00 -0.11 -0.01 -0.04 -0.00 0.00 22 1 0.00 0.11 0.07 -0.00 -0.11 -0.01 -0.34 -0.00 0.00 23 1 0.00 0.26 -0.06 0.00 -0.20 0.06 -0.31 -0.00 0.00 24 8 0.00 -0.13 0.07 0.00 0.10 -0.10 -0.04 -0.00 -0.00 25 6 -0.00 -0.22 0.03 0.00 0.21 -0.02 -0.00 0.00 0.00 26 1 0.00 -0.14 -0.06 0.00 0.10 0.11 0.01 -0.00 0.00 27 1 0.00 -0.28 0.02 -0.00 0.30 -0.01 0.00 0.03 -0.01 28 1 -0.00 -0.28 0.02 0.00 0.30 -0.01 0.00 -0.03 0.01 29 1 0.00 0.08 -0.14 -0.00 -0.09 0.11 -0.28 0.00 0.00 30 1 0.00 -0.05 -0.01 0.00 -0.01 0.04 -0.34 -0.00 -0.00 31 1 0.00 0.14 0.09 0.00 -0.00 -0.15 -0.12 0.00 -0.00 32 1 -0.00 -0.05 -0.01 -0.00 0.14 -0.07 0.14 0.00 -0.00 33 8 0.00 -0.00 -0.05 -0.00 0.17 -0.00 0.03 -0.00 0.00 34 1 0.00 0.05 -0.01 -0.00 0.14 0.07 0.14 -0.00 -0.00 35 1 -0.00 -0.14 0.09 0.00 -0.00 0.15 -0.12 -0.00 -0.00 36 1 0.00 0.05 -0.01 0.00 -0.01 -0.04 -0.34 0.00 0.00 37 1 -0.00 -0.08 -0.14 -0.00 -0.09 -0.11 -0.28 0.00 -0.00 38 1 -0.00 0.14 -0.06 0.00 0.10 -0.11 0.01 -0.00 -0.00 39 1 -0.00 0.28 0.02 -0.00 0.30 0.01 0.00 0.03 0.01 40 1 0.00 0.28 0.02 0.00 0.30 0.01 0.00 -0.03 -0.01 28 29 30 A1 A2 B2 Frequencies -- 523.6518 528.3109 556.4000 Red. masses -- 4.5263 2.2671 4.9152 Frc consts -- 0.7313 0.3728 0.8965 IR Inten -- 0.0383 0.0000 113.1460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.07 0.01 2 8 -0.00 -0.05 0.10 -0.04 0.00 -0.00 0.00 -0.06 0.17 3 6 0.00 -0.06 0.04 0.16 0.00 -0.00 -0.00 -0.12 -0.04 4 6 -0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.05 5 6 -0.00 -0.00 -0.06 -0.05 0.00 0.00 0.00 0.08 0.10 6 6 0.00 0.03 -0.07 0.15 -0.00 0.00 -0.00 0.12 0.03 7 6 -0.00 -0.04 -0.11 -0.03 0.00 0.00 -0.00 -0.01 0.02 8 6 -0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 -0.08 -0.13 9 1 -0.00 0.08 -0.03 -0.33 -0.00 0.00 0.00 -0.12 -0.14 10 1 -0.00 -0.03 -0.11 -0.34 0.00 0.00 0.00 -0.13 0.17 11 6 -0.00 0.15 0.16 -0.01 -0.00 -0.00 0.00 0.07 -0.15 12 6 -0.00 0.17 0.10 -0.04 -0.00 -0.00 0.00 0.03 -0.10 13 6 -0.00 0.00 -0.13 0.00 0.00 0.00 -0.00 0.04 0.00 14 6 0.00 -0.17 0.10 0.04 0.00 -0.00 0.00 0.03 0.10 15 6 0.00 -0.15 0.16 0.01 0.00 -0.00 0.00 0.07 0.15 16 6 -0.00 -0.03 -0.07 -0.15 0.00 0.00 -0.00 0.12 -0.03 17 6 0.00 0.00 -0.06 0.05 -0.00 0.00 0.00 0.08 -0.10 18 6 0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.05 19 6 -0.00 0.06 0.04 -0.16 -0.00 -0.00 -0.00 -0.12 0.04 20 6 0.00 0.02 -0.05 0.01 -0.00 0.00 0.00 -0.08 0.13 21 6 0.00 0.04 -0.11 0.03 -0.00 0.00 -0.00 -0.01 -0.02 22 1 0.00 0.03 -0.11 0.34 -0.00 0.00 0.00 -0.13 -0.17 23 1 0.00 -0.08 -0.03 0.33 0.00 0.00 0.00 -0.12 0.14 24 8 0.00 0.05 0.10 0.04 -0.00 -0.00 0.00 -0.06 -0.17 25 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.07 -0.01 26 1 -0.00 0.08 -0.12 -0.00 -0.00 0.00 -0.00 -0.10 0.19 27 1 0.00 -0.10 -0.02 -0.01 -0.03 0.01 -0.01 0.22 0.01 28 1 -0.00 -0.10 -0.02 -0.01 0.03 -0.01 0.01 0.22 0.01 29 1 0.00 -0.00 0.00 0.30 -0.00 0.00 0.00 0.12 0.21 30 1 0.00 0.08 -0.07 0.33 -0.00 0.00 0.00 0.11 -0.10 31 1 0.00 -0.29 0.16 0.11 0.00 -0.00 0.00 -0.01 0.14 32 1 -0.00 -0.40 0.08 -0.08 0.00 -0.00 -0.00 -0.10 0.09 33 8 0.00 -0.00 -0.14 -0.00 -0.00 0.00 0.00 -0.15 0.00 34 1 0.00 0.40 0.08 0.08 -0.00 -0.00 -0.00 -0.10 -0.09 35 1 -0.00 0.29 0.16 -0.11 -0.00 -0.00 0.00 -0.01 -0.14 36 1 -0.00 -0.08 -0.07 -0.33 0.00 0.00 0.00 0.11 0.10 37 1 -0.00 0.00 0.00 -0.30 0.00 0.00 0.00 0.12 -0.21 38 1 0.00 -0.08 -0.12 0.00 0.00 0.00 -0.00 -0.10 -0.19 39 1 -0.00 0.10 -0.02 0.01 0.03 0.01 -0.01 0.22 -0.01 40 1 0.00 0.10 -0.02 0.01 -0.03 -0.01 0.01 0.22 -0.01 31 32 33 A1 B2 A1 Frequencies -- 570.3837 652.8692 654.3262 Red. masses -- 4.7219 7.0321 6.8792 Frc consts -- 0.9051 1.7660 1.7353 IR Inten -- 10.1150 9.5520 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.04 2 8 0.00 -0.07 0.17 -0.00 0.00 -0.04 0.00 0.00 -0.04 3 6 -0.00 -0.13 -0.04 0.00 -0.02 -0.07 -0.00 -0.01 -0.07 4 6 0.00 0.01 -0.04 -0.00 -0.24 -0.04 0.00 -0.24 -0.04 5 6 -0.00 0.10 0.11 0.00 -0.15 0.20 -0.00 -0.15 0.19 6 6 0.00 0.14 0.02 -0.00 0.01 0.07 0.00 0.00 0.07 7 6 0.00 0.02 0.01 0.00 0.26 0.05 -0.00 0.25 0.05 8 6 0.00 -0.06 -0.15 -0.00 0.16 -0.19 0.00 0.16 -0.18 9 1 0.00 -0.08 -0.15 -0.00 0.09 -0.20 0.00 0.10 -0.19 10 1 -0.00 -0.11 0.17 0.00 0.23 0.09 -0.00 0.23 0.07 11 6 0.00 0.06 -0.15 -0.00 -0.01 0.05 0.00 0.00 0.07 12 6 0.00 -0.01 -0.05 0.00 0.01 0.05 -0.00 0.03 0.04 13 6 -0.00 0.00 0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 14 6 -0.00 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.03 0.04 15 6 0.00 -0.06 -0.15 -0.00 -0.01 -0.05 -0.00 -0.00 0.07 16 6 -0.00 -0.14 0.02 -0.00 0.01 -0.07 -0.00 -0.00 0.07 17 6 0.00 -0.10 0.11 0.00 -0.15 -0.20 0.00 0.15 0.19 18 6 -0.00 -0.01 -0.04 -0.00 -0.24 0.04 -0.00 0.24 -0.04 19 6 0.00 0.13 -0.04 0.00 -0.02 0.07 0.00 0.01 -0.07 20 6 0.00 0.06 -0.15 -0.00 0.16 0.19 -0.00 -0.16 -0.18 21 6 -0.00 -0.02 0.01 0.00 0.26 -0.05 0.00 -0.25 0.05 22 1 0.00 0.11 0.17 0.00 0.23 -0.09 0.00 -0.23 0.07 23 1 0.00 0.08 -0.15 -0.00 0.09 0.20 -0.00 -0.10 -0.19 24 8 -0.00 0.07 0.17 -0.00 0.00 0.04 -0.00 -0.00 -0.04 25 6 -0.00 -0.04 0.00 0.00 -0.04 0.04 -0.00 0.04 -0.04 26 1 0.00 0.12 -0.19 0.00 -0.01 -0.00 0.00 0.01 0.00 27 1 0.00 -0.20 -0.02 0.00 -0.06 0.03 -0.00 0.07 -0.03 28 1 -0.00 -0.20 -0.02 -0.00 -0.06 0.03 0.00 0.07 -0.03 29 1 0.00 -0.14 -0.21 -0.00 -0.20 0.09 -0.00 0.21 -0.08 30 1 0.00 -0.12 0.11 0.00 -0.08 -0.21 0.00 0.09 0.20 31 1 0.00 -0.02 -0.15 0.00 0.02 -0.05 0.00 -0.03 0.07 32 1 -0.00 0.17 -0.04 -0.00 0.07 -0.05 -0.00 -0.12 0.04 33 8 -0.00 -0.00 0.08 -0.00 0.03 -0.00 0.00 0.00 -0.03 34 1 0.00 -0.17 -0.04 -0.00 0.07 0.05 0.00 0.12 0.04 35 1 -0.00 0.02 -0.15 0.00 0.02 0.05 -0.00 0.03 0.07 36 1 -0.00 0.12 0.11 0.00 -0.08 0.21 -0.00 -0.09 0.20 37 1 0.00 0.14 -0.21 -0.00 -0.20 -0.09 0.00 -0.21 -0.08 38 1 -0.00 -0.12 -0.19 0.00 -0.01 0.00 -0.00 -0.01 0.00 39 1 -0.00 0.20 -0.02 0.00 -0.06 -0.03 0.00 -0.07 -0.03 40 1 0.00 0.20 -0.02 -0.00 -0.06 -0.03 -0.00 -0.07 -0.03 34 35 36 B1 B2 A2 Frequencies -- 688.4949 699.9629 734.5792 Red. masses -- 3.1544 6.4467 3.2018 Frc consts -- 0.8810 1.8610 1.0179 IR Inten -- 2.6273 3.9217 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.07 -0.02 -0.00 -0.00 -0.00 2 8 -0.01 -0.00 0.00 -0.00 -0.10 0.15 -0.02 -0.00 0.00 3 6 0.10 -0.00 0.00 0.00 -0.04 0.01 0.18 -0.00 -0.00 4 6 -0.05 0.00 0.00 -0.00 0.13 -0.03 -0.09 -0.00 -0.00 5 6 0.07 0.00 -0.00 -0.00 0.14 -0.04 0.10 -0.00 0.00 6 6 -0.03 0.00 -0.00 0.00 0.03 -0.00 -0.17 -0.00 0.00 7 6 0.06 -0.00 -0.00 -0.00 0.08 -0.06 0.10 0.00 0.00 8 6 -0.05 -0.00 -0.00 0.00 0.07 -0.10 -0.09 0.00 -0.00 9 1 -0.28 -0.00 -0.00 0.00 0.17 -0.09 -0.34 -0.00 -0.00 10 1 0.02 -0.00 0.00 -0.00 0.08 -0.05 0.22 0.00 0.00 11 6 -0.11 -0.00 -0.00 0.00 -0.09 0.09 -0.03 -0.00 0.00 12 6 -0.02 -0.00 0.00 0.00 -0.19 0.16 0.06 0.00 -0.00 13 6 0.33 -0.00 0.00 -0.00 -0.22 -0.00 0.00 0.00 -0.00 14 6 -0.02 -0.00 -0.00 0.00 -0.19 -0.16 -0.06 0.00 0.00 15 6 -0.11 -0.00 -0.00 0.00 -0.09 -0.09 0.03 0.00 0.00 16 6 -0.03 0.00 0.00 0.00 0.03 0.00 0.17 0.00 0.00 17 6 0.07 0.00 0.00 -0.00 0.14 0.04 -0.10 0.00 -0.00 18 6 -0.05 0.00 -0.00 0.00 0.13 0.03 0.09 0.00 -0.00 19 6 0.10 -0.00 -0.00 -0.00 -0.04 -0.01 -0.18 0.00 -0.00 20 6 -0.05 -0.00 0.00 0.00 0.07 0.10 0.09 -0.00 -0.00 21 6 0.06 -0.00 0.00 -0.00 0.08 0.06 -0.10 -0.00 0.00 22 1 0.02 -0.00 0.00 -0.00 0.08 0.05 -0.22 -0.00 0.00 23 1 -0.28 0.00 -0.00 0.00 0.17 0.09 0.34 -0.00 -0.00 24 8 -0.01 -0.00 -0.00 0.00 -0.10 -0.15 0.02 0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.07 0.02 0.00 0.00 -0.00 26 1 -0.01 -0.00 0.00 0.00 -0.20 0.17 0.00 0.00 -0.00 27 1 0.01 0.01 -0.01 -0.00 0.07 0.03 -0.00 -0.01 0.01 28 1 0.01 -0.01 0.01 0.00 0.07 0.03 -0.00 0.01 -0.01 29 1 -0.32 0.00 0.00 0.00 0.21 0.13 0.36 -0.00 -0.00 30 1 -0.02 0.00 0.00 -0.00 0.20 0.03 -0.20 -0.00 -0.00 31 1 0.20 -0.00 -0.00 -0.00 0.01 -0.10 -0.14 0.00 0.00 32 1 -0.43 -0.00 -0.00 0.00 -0.12 -0.15 0.22 0.00 0.00 33 8 -0.10 0.00 0.00 0.00 0.20 -0.00 -0.00 -0.00 -0.00 34 1 -0.43 -0.00 0.00 0.00 -0.12 0.15 -0.22 0.00 -0.00 35 1 0.20 -0.00 -0.00 -0.00 0.01 0.10 0.14 -0.00 0.00 36 1 -0.02 0.00 -0.00 0.00 0.20 -0.03 0.20 -0.00 -0.00 37 1 -0.32 0.00 -0.00 0.00 0.21 -0.13 -0.36 -0.00 -0.00 38 1 -0.01 -0.00 -0.00 0.00 -0.20 -0.17 -0.00 -0.00 -0.00 39 1 0.01 0.01 0.01 -0.00 0.07 -0.03 0.00 0.01 0.01 40 1 0.01 -0.01 -0.01 0.00 0.07 -0.03 0.00 -0.01 -0.01 37 38 39 B1 A1 B2 Frequencies -- 756.3851 769.2969 804.4777 Red. masses -- 4.1629 4.9230 5.0838 Frc consts -- 1.4033 1.7166 1.9385 IR Inten -- 0.7899 12.3902 4.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.09 -0.03 0.00 0.08 0.03 2 8 0.02 -0.00 0.00 -0.00 -0.09 0.15 0.00 0.07 -0.12 3 6 -0.19 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.04 0.01 4 6 0.09 -0.00 -0.00 -0.00 0.08 -0.10 0.00 0.02 0.14 5 6 -0.07 -0.00 -0.00 -0.00 0.08 -0.14 -0.00 -0.00 0.19 6 6 0.20 -0.00 0.00 0.00 -0.08 0.04 0.00 0.09 -0.04 7 6 -0.09 0.00 0.00 -0.00 0.12 0.01 -0.00 -0.11 -0.08 8 6 0.09 0.00 -0.00 0.00 0.11 -0.02 0.00 -0.08 -0.08 9 1 0.26 -0.00 -0.00 -0.00 0.14 -0.02 0.00 -0.02 -0.07 10 1 -0.30 0.00 0.00 -0.00 0.20 -0.10 -0.00 -0.22 0.06 11 6 -0.07 -0.00 0.00 0.00 -0.16 0.12 -0.00 0.06 -0.08 12 6 -0.05 0.00 -0.00 -0.00 -0.10 -0.00 -0.00 -0.09 0.15 13 6 0.23 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.11 0.00 14 6 -0.05 0.00 0.00 0.00 0.10 -0.00 0.00 -0.09 -0.15 15 6 -0.07 -0.00 -0.00 -0.00 0.16 0.12 -0.00 0.06 0.08 16 6 0.20 -0.00 -0.00 -0.00 0.08 0.04 0.00 0.09 0.04 17 6 -0.07 -0.00 0.00 0.00 -0.08 -0.14 0.00 -0.00 -0.19 18 6 0.09 -0.00 0.00 0.00 -0.08 -0.10 0.00 0.02 -0.14 19 6 -0.19 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.04 -0.01 20 6 0.09 0.00 0.00 -0.00 -0.11 -0.02 0.00 -0.08 0.08 21 6 -0.09 0.00 -0.00 -0.00 -0.12 0.01 -0.00 -0.11 0.08 22 1 -0.30 0.00 -0.00 0.00 -0.20 -0.10 -0.00 -0.22 -0.06 23 1 0.26 0.00 0.00 0.00 -0.14 -0.02 0.00 -0.02 0.07 24 8 0.02 -0.00 -0.00 0.00 0.09 0.15 0.00 0.07 0.12 25 6 0.00 -0.00 0.00 0.00 0.09 -0.03 0.00 0.08 -0.03 26 1 -0.00 -0.00 0.00 -0.00 0.23 -0.19 -0.00 0.19 -0.16 27 1 -0.00 -0.01 0.01 0.00 -0.04 -0.04 0.00 -0.03 -0.04 28 1 -0.00 0.01 -0.01 -0.00 -0.04 -0.04 -0.00 -0.03 -0.04 29 1 0.19 -0.00 0.00 -0.00 -0.09 -0.12 -0.00 0.07 -0.08 30 1 -0.36 0.00 0.00 -0.00 -0.24 -0.12 -0.00 -0.17 -0.17 31 1 0.03 -0.00 -0.00 0.00 0.25 0.12 0.00 0.23 0.08 32 1 -0.16 -0.00 0.00 0.00 0.04 -0.00 -0.00 -0.20 -0.16 33 8 -0.06 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.09 -0.00 34 1 -0.16 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.20 0.16 35 1 0.03 -0.00 0.00 -0.00 -0.25 0.12 0.00 0.23 -0.08 36 1 -0.36 0.00 -0.00 0.00 0.24 -0.12 -0.00 -0.17 0.17 37 1 0.19 -0.00 -0.00 0.00 0.09 -0.12 0.00 0.07 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.23 -0.19 -0.00 0.19 0.16 39 1 -0.00 -0.01 -0.01 -0.00 0.04 -0.04 0.00 -0.03 0.04 40 1 -0.00 0.01 0.01 0.00 0.04 -0.04 -0.00 -0.03 0.04 40 41 42 A2 B1 A2 Frequencies -- 811.7534 814.6946 835.0684 Red. masses -- 1.3233 1.2806 1.5690 Frc consts -- 0.5137 0.5008 0.6446 IR Inten -- 0.0000 9.8596 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 3 6 -0.04 0.00 -0.00 0.02 -0.00 0.00 0.09 -0.00 0.00 4 6 0.08 0.00 -0.00 -0.07 -0.00 0.00 -0.02 0.00 0.00 5 6 0.05 0.00 -0.00 -0.05 -0.00 0.00 -0.01 0.00 -0.00 6 6 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 7 6 -0.03 0.00 -0.00 0.04 -0.00 -0.00 -0.06 -0.00 -0.00 8 6 -0.03 0.00 -0.00 0.04 -0.00 -0.00 -0.08 0.00 -0.00 9 1 0.24 0.00 -0.00 -0.29 0.00 0.00 0.41 0.00 -0.00 10 1 0.16 0.00 -0.00 -0.25 -0.00 0.00 0.42 -0.00 -0.00 11 6 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.00 0.00 12 6 0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.07 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.00 14 6 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.07 0.00 0.00 15 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 16 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 -0.05 -0.00 -0.00 -0.05 -0.00 -0.00 0.01 -0.00 0.00 18 6 -0.08 -0.00 -0.00 -0.07 -0.00 -0.00 0.02 -0.00 0.00 19 6 0.04 -0.00 -0.00 0.02 -0.00 -0.00 -0.09 0.00 0.00 20 6 0.03 -0.00 0.00 0.04 -0.00 0.00 0.08 0.00 -0.00 21 6 0.03 -0.00 0.00 0.04 -0.00 0.00 0.06 0.00 -0.00 22 1 -0.16 -0.00 -0.00 -0.25 -0.00 -0.00 -0.42 0.00 -0.00 23 1 -0.24 -0.00 0.00 -0.29 0.00 -0.00 -0.41 -0.00 -0.00 24 8 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 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 0.50 0.00 -0.00 0.49 -0.00 -0.00 -0.03 -0.00 0.00 30 1 0.37 -0.00 -0.00 0.32 -0.00 -0.00 -0.10 -0.00 0.00 31 1 -0.07 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 32 1 0.12 -0.00 -0.00 -0.01 -0.00 -0.00 -0.32 0.00 0.00 33 8 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.12 -0.00 0.00 -0.01 -0.00 0.00 0.32 -0.00 0.00 35 1 0.07 -0.00 0.00 -0.02 0.00 -0.00 -0.15 -0.00 0.00 36 1 -0.37 0.00 -0.00 0.32 -0.00 0.00 0.10 0.00 0.00 37 1 -0.50 0.00 -0.00 0.49 -0.00 0.00 0.03 0.00 0.00 38 1 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 44 45 B1 A1 A2 Frequencies -- 846.9877 857.5525 867.4152 Red. masses -- 1.7755 5.6683 1.8396 Frc consts -- 0.7504 2.4560 0.8155 IR Inten -- 104.8989 0.5234 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 0.00 0.00 2 8 -0.02 -0.00 -0.00 -0.00 -0.03 0.06 -0.01 -0.00 -0.00 3 6 0.10 0.00 0.00 0.00 0.04 -0.02 0.05 -0.00 -0.00 4 6 -0.06 -0.00 0.00 -0.00 -0.13 -0.16 -0.05 -0.00 -0.00 5 6 -0.03 -0.00 -0.00 -0.00 -0.05 -0.16 -0.02 -0.00 0.00 6 6 0.07 0.00 0.00 -0.00 0.01 -0.01 0.10 0.00 -0.00 7 6 -0.07 0.00 0.00 0.00 0.07 0.18 -0.04 -0.00 0.00 8 6 -0.08 -0.00 -0.00 0.00 0.01 0.21 -0.03 -0.00 0.00 9 1 0.45 -0.00 -0.00 -0.00 -0.20 0.18 0.25 -0.00 0.00 10 1 0.39 0.00 0.00 -0.00 0.13 0.13 0.14 -0.00 0.00 11 6 -0.01 -0.00 -0.00 0.00 0.14 -0.11 -0.10 0.00 -0.00 12 6 -0.03 -0.00 0.00 -0.00 0.11 -0.03 0.10 0.00 0.00 13 6 0.06 0.00 0.00 -0.00 0.00 0.04 0.00 -0.00 -0.00 14 6 -0.03 -0.00 -0.00 0.00 -0.11 -0.03 -0.10 0.00 0.00 15 6 -0.01 -0.00 0.00 -0.00 -0.14 -0.11 0.10 -0.00 -0.00 16 6 0.07 0.00 -0.00 -0.00 -0.01 -0.01 -0.10 -0.00 -0.00 17 6 -0.03 -0.00 0.00 0.00 0.05 -0.16 0.02 0.00 0.00 18 6 -0.06 0.00 -0.00 0.00 0.13 -0.16 0.05 0.00 0.00 19 6 0.10 0.00 -0.00 -0.00 -0.04 -0.02 -0.05 0.00 -0.00 20 6 -0.08 -0.00 0.00 -0.00 -0.01 0.21 0.03 0.00 0.00 21 6 -0.07 0.00 -0.00 -0.00 -0.07 0.18 0.04 0.00 0.00 22 1 0.39 -0.00 -0.00 -0.00 -0.13 0.13 -0.14 0.00 0.00 23 1 0.45 -0.00 0.00 0.00 0.20 0.18 -0.25 0.00 0.00 24 8 -0.02 -0.00 0.00 0.00 0.03 0.06 0.01 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 26 1 0.01 0.00 -0.00 -0.00 0.10 -0.09 -0.01 -0.00 0.00 27 1 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 0.00 29 1 0.27 -0.00 -0.00 -0.00 0.22 -0.06 -0.30 0.00 0.00 30 1 0.15 -0.00 0.00 -0.00 -0.05 -0.15 -0.03 -0.00 0.00 31 1 -0.09 -0.00 0.00 0.00 -0.25 -0.12 -0.09 -0.00 -0.00 32 1 0.04 -0.00 -0.00 -0.00 -0.08 -0.03 0.53 0.00 0.00 33 8 -0.01 -0.00 -0.00 0.00 -0.00 0.05 -0.00 0.00 -0.00 34 1 0.04 -0.00 0.00 0.00 0.08 -0.03 -0.53 -0.00 0.00 35 1 -0.09 -0.00 -0.00 -0.00 0.25 -0.12 0.09 0.00 -0.00 36 1 0.15 -0.00 -0.00 0.00 0.05 -0.15 0.03 0.00 -0.00 37 1 0.27 -0.00 0.00 0.00 -0.22 -0.06 0.30 -0.00 0.00 38 1 0.01 0.00 0.00 0.00 -0.10 -0.09 0.01 0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 46 47 48 B2 B1 A2 Frequencies -- 880.0791 904.3050 949.7923 Red. masses -- 4.0745 2.1434 1.3551 Frc consts -- 1.8594 1.0327 0.7202 IR Inten -- 20.9623 11.7070 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.00 4 6 -0.00 0.09 0.10 0.03 -0.00 0.00 -0.07 -0.00 0.00 5 6 -0.00 0.02 0.07 -0.01 -0.00 0.00 0.10 0.00 0.00 6 6 0.00 -0.03 0.03 -0.05 0.00 0.00 -0.03 0.00 -0.00 7 6 0.00 -0.05 -0.14 0.01 0.00 0.00 0.02 0.00 0.00 8 6 -0.00 0.01 -0.15 0.01 -0.00 -0.00 -0.01 -0.00 0.00 9 1 0.00 0.19 -0.13 -0.06 -0.00 -0.00 0.08 -0.00 0.00 10 1 0.00 -0.04 -0.16 -0.00 -0.00 0.00 -0.10 -0.00 0.00 11 6 -0.00 -0.11 0.16 0.09 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.05 -0.15 -0.16 -0.00 0.00 -0.01 -0.00 0.00 13 6 0.00 0.04 -0.00 0.15 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.05 0.15 -0.16 -0.00 -0.00 0.01 0.00 0.00 15 6 0.00 -0.11 -0.16 0.09 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.03 -0.03 -0.05 0.00 -0.00 0.03 -0.00 -0.00 17 6 0.00 0.02 -0.07 -0.01 -0.00 -0.00 -0.10 -0.00 0.00 18 6 0.00 0.09 -0.10 0.03 -0.00 -0.00 0.07 0.00 0.00 19 6 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 20 6 0.00 0.01 0.15 0.01 -0.00 0.00 0.01 0.00 0.00 21 6 0.00 -0.05 0.14 0.01 0.00 -0.00 -0.02 -0.00 0.00 22 1 -0.00 -0.04 0.16 -0.00 -0.00 -0.00 0.10 0.00 0.00 23 1 -0.00 0.19 0.13 -0.06 -0.00 0.00 -0.08 0.00 0.00 24 8 -0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 0.05 -0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 27 1 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 0.13 -0.05 -0.17 -0.00 -0.00 -0.36 -0.00 -0.00 30 1 0.00 -0.03 -0.07 0.09 -0.00 0.00 0.55 -0.00 0.00 31 1 -0.00 -0.37 -0.16 -0.14 0.00 0.00 -0.12 -0.00 -0.00 32 1 0.00 0.24 0.16 0.62 -0.00 -0.00 -0.14 0.00 0.00 33 8 0.00 -0.05 0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.24 -0.16 0.62 -0.00 0.00 0.14 -0.00 0.00 35 1 -0.00 -0.37 0.16 -0.14 -0.00 -0.00 0.12 0.00 -0.00 36 1 0.00 -0.03 0.07 0.09 -0.00 -0.00 -0.55 0.00 0.00 37 1 0.00 0.13 0.05 -0.17 -0.00 0.00 0.36 -0.00 -0.00 38 1 -0.00 0.05 0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 39 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 50 51 B1 A2 B1 Frequencies -- 950.5265 970.9827 971.1813 Red. masses -- 1.3666 1.3561 1.3572 Frc consts -- 0.7275 0.7533 0.7542 IR Inten -- 1.1227 0.0000 1.7673 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 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 4 6 0.07 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 5 6 -0.10 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.00 6 6 0.03 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 7 6 -0.02 -0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 -0.00 8 6 0.01 -0.00 0.00 0.08 -0.00 0.00 0.08 0.00 0.00 9 1 -0.08 -0.00 -0.00 -0.45 -0.00 0.00 -0.45 0.00 0.00 10 1 0.10 0.00 0.00 0.51 -0.00 0.00 0.51 0.00 -0.00 11 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 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 0.01 0.00 -0.00 14 6 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 17 6 -0.10 0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 0.00 18 6 0.07 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 20 6 0.01 -0.00 -0.00 -0.08 0.00 0.00 0.08 0.00 -0.00 21 6 -0.02 -0.00 -0.00 0.09 -0.00 0.00 -0.09 -0.00 0.00 22 1 0.10 0.00 -0.00 -0.51 0.00 0.00 0.51 0.00 0.00 23 1 -0.08 -0.00 0.00 0.45 0.00 0.00 -0.45 0.00 -0.00 24 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 27 1 0.00 0.00 -0.00 0.00 0.00 -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 -0.36 0.00 0.00 -0.08 -0.00 -0.00 0.07 -0.00 0.00 30 1 0.55 -0.00 0.00 0.12 -0.00 0.00 -0.12 0.00 -0.00 31 1 -0.10 0.00 0.00 0.06 -0.00 -0.00 -0.06 0.00 -0.00 32 1 -0.15 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 33 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.15 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 35 1 -0.10 0.00 -0.00 -0.06 0.00 -0.00 -0.06 0.00 0.00 36 1 0.55 -0.00 -0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 37 1 -0.36 0.00 -0.00 0.08 0.00 -0.00 0.07 -0.00 -0.00 38 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 52 53 54 A1 A2 B2 Frequencies -- 981.7888 1016.8651 1025.2726 Red. masses -- 4.3718 1.1906 2.6595 Frc consts -- 2.4828 0.7253 1.6471 IR Inten -- 0.1482 0.0000 0.3839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.07 -0.12 5 6 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.03 0.13 6 6 0.00 -0.01 0.04 -0.03 0.00 0.00 0.00 0.01 0.00 7 6 -0.00 -0.02 -0.05 0.01 -0.00 -0.00 -0.00 -0.07 -0.12 8 6 0.00 0.01 -0.04 -0.00 0.00 0.00 0.00 0.04 0.13 9 1 -0.00 0.09 -0.03 0.04 0.00 0.00 -0.00 0.32 0.18 10 1 0.00 0.03 -0.11 -0.07 0.00 -0.00 0.00 0.07 -0.29 11 6 -0.00 -0.00 0.10 0.08 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 0.18 -0.25 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.13 0.00 -0.00 0.00 -0.00 -0.01 -0.00 14 6 -0.00 -0.18 -0.25 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.10 -0.08 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.00 17 6 -0.00 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.03 -0.13 18 6 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.07 0.12 19 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.01 -0.04 0.00 -0.00 0.00 0.00 0.04 -0.13 21 6 0.00 0.02 -0.05 -0.01 0.00 -0.00 -0.00 -0.07 0.12 22 1 -0.00 -0.03 -0.11 0.07 -0.00 -0.00 0.00 0.07 0.29 23 1 0.00 -0.09 -0.03 -0.04 -0.00 0.00 -0.00 0.32 -0.18 24 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 26 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 27 1 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 28 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 29 1 -0.00 0.02 0.03 -0.03 -0.00 -0.00 -0.00 0.10 0.33 30 1 0.00 0.01 -0.01 0.10 -0.00 0.00 0.00 0.24 -0.15 31 1 -0.00 0.35 0.09 0.60 0.00 0.00 0.00 -0.03 -0.00 32 1 -0.00 -0.36 -0.26 0.33 -0.00 -0.00 0.00 0.01 0.00 33 8 0.00 -0.00 0.23 -0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.36 -0.26 -0.33 0.00 -0.00 0.00 0.01 -0.00 35 1 0.00 -0.35 0.09 -0.60 -0.00 0.00 0.00 -0.03 0.00 36 1 -0.00 -0.01 -0.01 -0.10 0.00 0.00 0.00 0.24 0.15 37 1 0.00 -0.02 0.03 0.03 0.00 -0.00 -0.00 0.10 -0.33 38 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 39 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 40 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 55 56 57 A1 B1 B2 Frequencies -- 1025.4342 1025.5753 1054.6097 Red. masses -- 2.6513 1.1893 6.9168 Frc consts -- 1.6426 0.7370 4.5325 IR Inten -- 0.0573 50.5429 100.0770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.26 -0.18 2 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.23 0.17 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.17 -0.05 4 6 0.00 -0.06 -0.12 0.00 0.00 0.00 -0.00 0.01 0.02 5 6 -0.00 0.03 0.13 -0.02 -0.00 -0.00 0.00 -0.03 0.07 6 6 0.00 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.01 7 6 -0.00 -0.07 -0.12 -0.01 0.00 0.00 -0.00 -0.11 -0.03 8 6 0.00 0.04 0.13 0.00 -0.00 -0.00 0.00 -0.02 -0.04 9 1 -0.00 0.32 0.18 -0.03 -0.00 -0.00 -0.00 -0.23 -0.08 10 1 0.00 0.07 -0.29 0.07 -0.00 0.00 -0.00 -0.19 0.05 11 6 -0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.00 0.01 -0.02 12 6 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 13 6 -0.00 -0.00 -0.00 -0.03 0.00 0.00 0.00 0.04 0.00 14 6 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 15 6 -0.00 0.00 0.00 -0.08 -0.00 0.00 0.00 0.01 0.02 16 6 0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.01 17 6 -0.00 -0.03 0.13 -0.02 -0.00 0.00 0.00 -0.03 -0.07 18 6 0.00 0.06 -0.12 0.00 0.00 -0.00 -0.00 0.01 -0.02 19 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.17 0.05 20 6 0.00 -0.04 0.13 0.00 -0.00 0.00 0.00 -0.02 0.04 21 6 -0.00 0.07 -0.12 -0.01 0.00 -0.00 -0.00 -0.11 0.03 22 1 0.00 -0.07 -0.29 0.07 -0.00 -0.00 -0.00 -0.19 -0.05 23 1 -0.00 -0.32 0.18 -0.03 -0.00 0.00 -0.00 -0.23 0.08 24 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.23 -0.17 25 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.26 0.18 26 1 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.17 0.09 27 1 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.02 -0.17 0.12 28 1 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.17 0.12 29 1 -0.00 -0.10 -0.33 -0.02 -0.00 -0.00 0.00 -0.06 -0.12 30 1 0.00 -0.24 0.15 0.09 -0.00 0.00 -0.00 -0.05 -0.08 31 1 0.00 0.02 0.00 0.61 0.00 0.00 -0.00 0.00 0.02 32 1 0.00 0.02 0.01 0.33 -0.00 -0.00 -0.00 -0.12 -0.03 33 8 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 34 1 0.00 -0.02 0.01 0.33 -0.00 0.00 -0.00 -0.12 0.03 35 1 0.00 -0.02 0.00 0.61 0.00 -0.00 -0.00 0.00 -0.02 36 1 0.00 0.24 0.15 0.09 -0.00 -0.00 -0.00 -0.05 0.08 37 1 -0.00 0.10 -0.33 -0.02 -0.00 0.00 0.00 -0.06 0.12 38 1 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.17 -0.09 39 1 -0.00 0.02 -0.00 0.00 0.00 0.00 0.02 -0.17 -0.12 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.02 -0.17 -0.12 58 59 60 A1 B2 B2 Frequencies -- 1055.3332 1101.3746 1137.3310 Red. masses -- 6.9152 2.5374 1.4007 Frc consts -- 4.5377 1.8135 1.0675 IR Inten -- 16.2869 1035.4968 37.3117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.26 -0.18 -0.00 0.02 0.02 -0.00 0.01 -0.02 2 8 -0.00 0.24 0.17 0.00 -0.03 -0.01 0.00 0.01 -0.00 3 6 0.00 0.17 -0.05 0.00 0.01 -0.00 0.00 -0.00 0.03 4 6 -0.00 0.01 0.02 -0.00 0.02 0.00 0.00 -0.07 -0.01 5 6 0.00 -0.03 0.07 -0.00 0.01 0.00 -0.00 0.03 -0.05 6 6 -0.00 -0.00 0.01 -0.00 -0.07 0.04 0.00 0.05 0.03 7 6 0.00 -0.11 -0.03 0.00 -0.00 -0.01 -0.00 -0.05 0.00 8 6 -0.00 -0.02 -0.04 -0.00 0.02 -0.03 0.00 0.03 -0.03 9 1 0.00 -0.24 -0.08 -0.00 0.09 -0.02 -0.00 0.40 0.02 10 1 -0.00 -0.19 0.06 0.00 0.01 -0.04 0.00 -0.26 0.26 11 6 0.00 0.02 -0.02 -0.00 -0.03 -0.01 -0.00 0.01 0.01 12 6 0.00 0.01 0.01 0.00 -0.04 0.08 0.00 -0.00 -0.01 13 6 -0.00 0.00 -0.00 -0.00 0.32 -0.00 -0.00 -0.03 -0.00 14 6 -0.00 -0.01 0.01 0.00 -0.04 -0.08 0.00 -0.00 0.01 15 6 -0.00 -0.02 -0.02 -0.00 -0.03 0.01 -0.00 0.01 -0.01 16 6 0.00 0.00 0.01 0.00 -0.07 -0.04 -0.00 0.05 -0.03 17 6 -0.00 0.03 0.07 -0.00 0.01 -0.00 -0.00 0.03 0.05 18 6 0.00 -0.01 0.02 0.00 0.02 -0.00 0.00 -0.07 0.01 19 6 -0.00 -0.17 -0.05 0.00 0.01 0.00 0.00 -0.00 -0.03 20 6 0.00 0.02 -0.04 -0.00 0.02 0.03 -0.00 0.03 0.03 21 6 -0.00 0.11 -0.03 -0.00 -0.00 0.01 -0.00 -0.05 -0.00 22 1 0.00 0.19 0.06 0.00 0.01 0.04 0.00 -0.26 -0.26 23 1 -0.00 0.24 -0.08 -0.00 0.09 0.02 -0.00 0.40 -0.02 24 8 0.00 -0.24 0.17 0.00 -0.03 0.01 0.00 0.01 0.00 25 6 -0.00 0.26 -0.18 -0.00 0.02 -0.02 -0.00 0.01 0.02 26 1 0.00 0.17 -0.09 0.00 -0.00 0.01 0.00 0.08 -0.06 27 1 -0.02 0.17 -0.12 -0.01 0.01 -0.00 0.01 -0.06 -0.00 28 1 0.02 0.17 -0.12 0.01 0.01 -0.00 -0.01 -0.06 -0.00 29 1 -0.00 0.07 0.12 -0.00 0.01 -0.02 -0.00 -0.25 -0.21 30 1 0.00 0.06 0.07 0.00 0.13 -0.02 0.00 0.24 0.03 31 1 0.00 -0.03 -0.02 0.00 -0.14 0.01 0.00 -0.07 -0.01 32 1 0.00 0.03 0.01 0.00 -0.60 -0.14 0.00 -0.07 0.00 33 8 0.00 -0.00 -0.01 0.00 -0.03 -0.00 0.00 0.00 -0.00 34 1 -0.00 -0.03 0.01 0.00 -0.60 0.14 0.00 -0.07 -0.00 35 1 -0.00 0.03 -0.02 0.00 -0.14 -0.01 0.00 -0.07 0.01 36 1 -0.00 -0.06 0.07 0.00 0.13 0.02 0.00 0.24 -0.03 37 1 0.00 -0.07 0.12 -0.00 0.01 0.02 -0.00 -0.25 0.21 38 1 -0.00 -0.17 -0.09 0.00 -0.00 -0.01 0.00 0.08 0.06 39 1 0.02 -0.17 -0.12 -0.01 0.01 0.00 0.01 -0.06 0.00 40 1 -0.02 -0.17 -0.12 0.01 0.01 0.00 -0.01 -0.06 0.00 61 62 63 A1 A2 B1 Frequencies -- 1137.8867 1170.4086 1170.4088 Red. masses -- 1.3583 1.2726 1.2726 Frc consts -- 1.0362 1.0271 1.0271 IR Inten -- 17.1622 0.0000 1.8027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.10 0.00 -0.00 -0.10 -0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.04 0.00 0.00 0.04 0.00 0.00 3 6 -0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.06 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.03 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.04 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 0.39 0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 10 1 -0.00 -0.25 0.25 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.01 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 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.04 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.06 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 0.25 0.25 0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.00 -0.39 0.02 0.01 -0.00 0.00 0.01 -0.00 -0.00 24 8 0.00 -0.00 -0.00 0.04 -0.00 0.00 0.04 0.00 -0.00 25 6 -0.00 -0.01 -0.02 -0.10 -0.00 -0.00 -0.10 -0.00 0.00 26 1 0.00 -0.07 0.06 0.20 -0.00 0.00 0.20 0.00 -0.00 27 1 -0.01 0.06 0.00 0.12 0.36 -0.29 0.12 0.36 -0.29 28 1 0.01 0.06 0.00 0.12 -0.36 0.29 0.12 -0.36 0.29 29 1 0.00 0.24 0.21 0.01 -0.00 -0.00 0.01 0.00 0.00 30 1 -0.00 -0.25 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.00 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.12 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 33 8 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.12 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 0.00 0.25 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.24 0.21 -0.01 0.00 -0.00 0.01 0.00 -0.00 38 1 -0.00 0.07 0.06 -0.20 0.00 0.00 0.20 0.00 0.00 39 1 0.01 -0.06 0.00 -0.12 -0.36 -0.29 0.12 0.36 0.29 40 1 -0.01 -0.06 0.00 -0.12 0.36 0.29 0.12 -0.36 -0.29 64 65 66 B2 A1 A1 Frequencies -- 1196.1265 1198.1546 1205.5232 Red. masses -- 1.1996 1.2010 1.3897 Frc consts -- 1.0112 1.0158 1.1899 IR Inten -- 363.5377 6.9140 1.4988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.05 0.09 2 8 0.00 -0.03 -0.00 0.00 0.03 0.00 -0.00 0.00 -0.04 3 6 -0.00 0.04 -0.01 -0.00 -0.04 0.01 0.00 0.04 -0.04 4 6 0.00 -0.02 0.02 -0.00 0.02 -0.02 0.00 0.00 0.01 5 6 -0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.01 0.01 6 6 0.00 -0.03 0.01 0.00 0.03 -0.02 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.03 -0.00 -0.00 0.03 0.00 -0.03 0.01 8 6 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 0.02 -0.00 9 1 0.00 -0.27 -0.05 0.00 0.28 0.05 -0.00 0.12 0.01 10 1 -0.00 0.15 -0.22 0.00 -0.16 0.23 -0.00 -0.10 0.10 11 6 -0.00 0.01 -0.01 0.00 -0.01 0.02 -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 -0.02 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 0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 0.00 16 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.02 0.00 0.00 -0.00 17 6 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.00 0.01 0.01 18 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.00 -0.00 0.01 19 6 -0.00 0.04 0.01 0.00 0.04 0.01 -0.00 -0.04 -0.04 20 6 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.00 21 6 0.00 -0.00 0.03 0.00 0.00 0.03 -0.00 0.03 0.01 22 1 -0.00 0.15 0.22 -0.00 0.16 0.23 0.00 0.10 0.10 23 1 0.00 -0.27 0.05 -0.00 -0.28 0.05 0.00 -0.12 0.01 24 8 0.00 -0.03 0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.04 25 6 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.05 0.09 26 1 -0.00 -0.03 0.03 -0.00 -0.04 0.04 0.00 0.39 -0.32 27 1 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.06 -0.29 -0.03 28 1 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.06 -0.29 -0.03 29 1 -0.00 -0.25 -0.30 -0.00 -0.24 -0.30 0.00 0.06 0.10 30 1 0.00 0.41 -0.06 0.00 0.41 -0.06 0.00 0.07 0.01 31 1 0.00 0.10 0.02 0.00 0.07 0.02 -0.00 0.01 0.00 32 1 0.00 0.09 0.01 0.00 0.03 0.00 -0.00 0.01 -0.00 33 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.00 0.09 -0.01 -0.00 -0.03 0.00 0.00 -0.01 -0.00 35 1 0.00 0.10 -0.02 -0.00 -0.07 0.02 0.00 -0.01 0.00 36 1 0.00 0.41 0.06 -0.00 -0.41 -0.06 -0.00 -0.07 0.01 37 1 -0.00 -0.25 0.30 0.00 0.24 -0.30 -0.00 -0.06 0.10 38 1 -0.00 -0.03 -0.03 0.00 0.04 0.04 -0.00 -0.39 -0.32 39 1 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.06 0.29 -0.03 40 1 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.06 0.29 -0.03 67 68 69 B2 B2 A1 Frequencies -- 1205.6074 1230.9650 1233.6691 Red. masses -- 1.3902 1.7857 1.7226 Frc consts -- 1.1905 1.5942 1.5446 IR Inten -- 1.3573 13.1011 0.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.09 -0.00 0.01 0.01 0.00 0.01 0.01 2 8 -0.00 -0.00 0.04 0.00 -0.01 -0.00 0.00 -0.02 -0.00 3 6 0.00 -0.04 0.04 0.00 0.03 0.01 -0.00 0.03 0.01 4 6 0.00 -0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.04 -0.03 5 6 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 6 6 0.00 -0.00 0.01 -0.00 0.15 -0.00 0.00 0.14 -0.00 7 6 -0.00 0.03 -0.01 -0.00 0.02 -0.05 0.00 0.02 -0.05 8 6 0.00 -0.02 0.00 0.00 -0.03 0.04 0.00 -0.03 0.04 9 1 -0.00 -0.11 -0.01 -0.00 -0.30 0.00 0.00 -0.28 0.00 10 1 0.00 0.10 -0.10 0.00 0.05 -0.08 0.00 0.04 -0.07 11 6 -0.00 -0.00 -0.00 -0.00 0.01 0.06 -0.00 0.00 0.05 12 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 13 6 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 15 6 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.00 -0.00 0.05 16 6 0.00 -0.00 -0.01 -0.00 0.15 0.00 -0.00 -0.14 -0.00 17 6 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 18 6 0.00 -0.00 0.01 0.00 -0.04 0.02 -0.00 0.04 -0.03 19 6 0.00 -0.04 -0.04 0.00 0.03 -0.01 0.00 -0.03 0.01 20 6 0.00 -0.02 -0.00 0.00 -0.03 -0.04 -0.00 0.03 0.04 21 6 -0.00 0.03 0.01 -0.00 0.02 0.05 -0.00 -0.02 -0.05 22 1 0.00 0.10 0.10 0.00 0.05 0.08 -0.00 -0.04 -0.07 23 1 -0.00 -0.11 0.01 -0.00 -0.30 -0.00 -0.00 0.28 0.00 24 8 -0.00 -0.00 -0.04 0.00 -0.01 0.00 -0.00 0.02 -0.00 25 6 0.00 0.05 0.09 -0.00 0.01 -0.01 0.00 -0.01 0.01 26 1 -0.00 0.39 -0.32 0.00 -0.03 0.03 -0.00 0.02 -0.03 27 1 0.06 -0.29 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 28 1 -0.06 -0.29 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 -0.00 0.06 0.11 -0.00 -0.15 -0.11 0.00 0.14 0.10 30 1 -0.00 0.05 0.01 0.00 -0.24 0.05 -0.00 0.24 -0.05 31 1 0.00 -0.00 0.00 0.00 -0.41 -0.07 -0.00 0.44 0.06 32 1 0.00 -0.02 -0.00 0.00 -0.30 -0.02 0.00 0.30 0.03 33 8 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 34 1 0.00 -0.02 0.00 0.00 -0.30 0.02 -0.00 -0.30 0.03 35 1 0.00 -0.00 -0.00 0.00 -0.41 0.07 0.00 -0.44 0.06 36 1 -0.00 0.05 -0.01 0.00 -0.24 -0.05 0.00 -0.24 -0.05 37 1 -0.00 0.06 -0.11 -0.00 -0.15 0.11 -0.00 -0.14 0.10 38 1 -0.00 0.39 0.32 0.00 -0.03 -0.03 0.00 -0.02 -0.03 39 1 0.06 -0.29 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 40 1 -0.06 -0.29 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 70 71 72 A1 B2 A1 Frequencies -- 1277.1928 1279.6640 1301.5303 Red. masses -- 5.8528 4.7548 2.0552 Frc consts -- 5.6250 4.5875 2.0513 IR Inten -- 24.4354 756.2649 3.8073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.02 -0.00 0.09 0.02 -0.00 -0.04 0.00 2 8 -0.00 -0.17 0.03 0.00 -0.17 0.04 0.00 0.06 -0.02 3 6 0.00 0.26 -0.00 -0.00 0.26 -0.02 -0.00 -0.08 0.05 4 6 -0.00 0.12 -0.10 0.00 0.09 -0.10 0.00 0.02 0.02 5 6 0.00 -0.14 0.04 -0.00 -0.11 0.05 -0.00 -0.03 -0.04 6 6 -0.00 -0.10 0.15 0.00 -0.03 0.10 0.00 -0.07 0.09 7 6 0.00 -0.05 -0.06 -0.00 -0.05 -0.06 -0.00 0.02 0.00 8 6 -0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 -0.03 -0.03 9 1 -0.00 0.12 -0.06 0.00 0.05 -0.04 0.00 0.14 -0.01 10 1 0.00 -0.20 0.12 -0.00 -0.28 0.22 -0.00 0.23 -0.27 11 6 -0.00 0.08 -0.06 -0.00 0.03 -0.04 0.00 0.08 -0.03 12 6 0.00 0.06 0.03 -0.00 0.01 0.01 -0.00 0.07 0.02 13 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.00 0.00 0.01 14 6 -0.00 -0.06 0.03 -0.00 0.01 -0.01 0.00 -0.07 0.02 15 6 0.00 -0.08 -0.06 -0.00 0.03 0.04 -0.00 -0.08 -0.03 16 6 0.00 0.10 0.15 0.00 -0.03 -0.10 -0.00 0.07 0.09 17 6 -0.00 0.14 0.04 -0.00 -0.11 -0.05 0.00 0.03 -0.04 18 6 0.00 -0.12 -0.10 0.00 0.09 0.10 -0.00 -0.02 0.02 19 6 -0.00 -0.26 -0.00 -0.00 0.26 0.02 0.00 0.08 0.05 20 6 0.00 -0.01 -0.06 0.00 0.01 0.04 -0.00 0.03 -0.03 21 6 -0.00 0.05 -0.06 -0.00 -0.05 0.06 0.00 -0.02 0.00 22 1 -0.00 0.20 0.12 -0.00 -0.28 -0.22 0.00 -0.23 -0.27 23 1 0.00 -0.12 -0.06 0.00 0.05 0.04 -0.00 -0.14 -0.01 24 8 0.00 0.17 0.03 0.00 -0.17 -0.04 -0.00 -0.06 -0.02 25 6 -0.00 -0.09 0.02 -0.00 0.09 -0.02 0.00 0.04 0.00 26 1 -0.00 -0.03 -0.03 -0.00 0.04 0.02 -0.00 0.03 -0.00 27 1 0.00 0.21 0.02 0.00 -0.22 -0.02 0.01 -0.10 -0.01 28 1 -0.00 0.21 0.02 -0.00 -0.22 -0.02 -0.01 -0.10 -0.01 29 1 0.00 -0.06 -0.01 -0.00 -0.02 -0.04 0.00 -0.08 -0.07 30 1 0.00 0.22 0.04 0.00 -0.28 -0.04 -0.00 -0.10 -0.03 31 1 -0.00 0.04 -0.07 0.00 0.05 0.04 0.00 0.24 -0.03 32 1 -0.00 0.25 0.05 0.00 0.13 0.00 0.00 0.45 0.07 33 8 -0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.04 34 1 0.00 -0.25 0.05 0.00 0.13 -0.00 -0.00 -0.45 0.07 35 1 0.00 -0.04 -0.07 0.00 0.05 -0.04 -0.00 -0.24 -0.03 36 1 -0.00 -0.22 0.04 0.00 -0.28 0.04 0.00 0.10 -0.03 37 1 -0.00 0.06 -0.01 -0.00 -0.02 0.04 -0.00 0.08 -0.07 38 1 0.00 0.03 -0.03 -0.00 0.04 -0.02 0.00 -0.03 -0.00 39 1 -0.00 -0.21 0.02 0.00 -0.22 0.02 -0.01 0.10 -0.01 40 1 0.00 -0.21 0.02 -0.00 -0.22 0.02 0.01 0.10 -0.01 73 74 75 B2 B2 A1 Frequencies -- 1316.0930 1330.5979 1338.4783 Red. masses -- 2.5731 1.9598 1.6293 Frc consts -- 2.6259 2.0444 1.7198 IR Inten -- 315.9405 19.5374 6.5450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.02 0.02 2 8 0.00 0.04 -0.02 -0.00 0.02 -0.02 -0.00 0.01 -0.03 3 6 -0.00 -0.03 0.06 0.00 0.01 0.10 -0.00 0.03 0.12 4 6 0.00 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.02 5 6 0.00 -0.05 -0.05 -0.00 -0.06 -0.03 -0.00 -0.05 -0.02 6 6 0.00 -0.03 0.15 -0.00 -0.01 0.07 0.00 0.01 -0.01 7 6 -0.00 0.01 -0.02 -0.00 0.03 -0.04 -0.00 0.04 -0.05 8 6 0.00 -0.06 -0.04 -0.00 -0.04 -0.02 -0.00 -0.01 -0.01 9 1 -0.00 0.21 -0.01 0.00 -0.07 -0.03 0.00 -0.29 -0.05 10 1 0.00 0.22 -0.29 0.00 -0.01 0.02 0.00 -0.20 0.25 11 6 -0.00 0.06 -0.10 -0.00 0.06 0.06 0.00 -0.00 0.04 12 6 0.00 0.06 0.07 0.00 -0.01 -0.08 -0.00 -0.01 -0.04 13 6 -0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 14 6 0.00 0.06 -0.07 0.00 -0.01 0.08 0.00 0.01 -0.04 15 6 -0.00 0.06 0.10 -0.00 0.06 -0.06 -0.00 0.00 0.04 16 6 0.00 -0.03 -0.15 -0.00 -0.01 -0.07 -0.00 -0.01 -0.01 17 6 0.00 -0.05 0.05 0.00 -0.06 0.03 0.00 0.05 -0.02 18 6 -0.00 0.04 0.02 -0.00 0.01 0.02 -0.00 0.01 -0.02 19 6 0.00 -0.03 -0.06 0.00 0.01 -0.10 0.00 -0.03 0.12 20 6 -0.00 -0.06 0.04 -0.00 -0.04 0.02 -0.00 0.01 -0.01 21 6 -0.00 0.01 0.02 0.00 0.03 0.04 0.00 -0.04 -0.05 22 1 0.00 0.22 0.29 0.00 -0.01 -0.02 -0.00 0.20 0.25 23 1 -0.00 0.21 0.01 0.00 -0.07 0.03 -0.00 0.29 -0.05 24 8 0.00 0.04 0.02 -0.00 0.02 0.02 0.00 -0.01 -0.03 25 6 -0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 0.02 0.02 26 1 0.00 -0.04 0.02 -0.00 -0.05 0.02 0.00 0.04 -0.01 27 1 -0.01 0.08 0.01 -0.01 0.07 0.01 0.02 -0.07 -0.01 28 1 0.01 0.08 0.01 0.01 0.07 0.01 -0.02 -0.07 -0.01 29 1 -0.00 -0.00 -0.02 -0.00 0.10 0.15 0.00 -0.17 -0.25 30 1 -0.00 0.00 0.04 0.00 0.16 0.00 -0.00 -0.34 0.03 31 1 -0.00 -0.46 0.11 -0.00 0.44 -0.06 -0.00 -0.19 0.04 32 1 -0.00 0.07 -0.07 -0.00 -0.42 0.06 -0.00 0.15 -0.03 33 8 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.07 0.07 0.00 -0.42 -0.06 0.00 -0.15 -0.03 35 1 0.00 -0.46 -0.11 0.00 0.44 0.06 0.00 0.19 0.04 36 1 0.00 0.00 -0.04 0.00 0.16 -0.00 0.00 0.34 0.03 37 1 -0.00 -0.00 0.02 -0.00 0.10 -0.15 -0.00 0.17 -0.25 38 1 0.00 -0.04 -0.02 -0.00 -0.05 -0.02 -0.00 -0.04 -0.01 39 1 -0.01 0.08 -0.01 -0.01 0.07 -0.01 -0.02 0.07 -0.01 40 1 0.01 0.08 -0.01 0.01 0.07 -0.01 0.02 0.07 -0.01 76 77 78 B2 A1 A1 Frequencies -- 1342.8525 1348.9252 1358.1285 Red. masses -- 1.4327 2.0977 1.6059 Frc consts -- 1.5221 2.2489 1.7452 IR Inten -- 57.2739 0.8182 5.5626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.01 0.00 2 8 -0.00 0.00 -0.02 -0.00 -0.03 0.02 0.00 -0.02 0.00 3 6 0.00 0.02 0.09 0.00 -0.00 -0.09 -0.00 0.01 -0.02 4 6 -0.00 -0.01 -0.01 0.00 -0.02 0.05 0.00 -0.02 0.04 5 6 0.00 -0.03 -0.01 -0.00 0.05 0.03 -0.00 0.01 0.01 6 6 -0.00 0.01 -0.04 -0.00 -0.06 -0.08 0.00 -0.05 -0.08 7 6 0.00 0.03 -0.04 0.00 -0.03 0.04 -0.00 -0.02 0.02 8 6 -0.00 0.01 -0.00 -0.00 0.07 0.02 0.00 0.06 0.01 9 1 -0.00 -0.29 -0.04 0.00 -0.05 -0.00 0.00 -0.17 -0.03 10 1 0.00 -0.22 0.27 0.00 -0.03 0.04 0.00 -0.13 0.16 11 6 -0.00 -0.04 -0.02 -0.00 0.04 0.09 0.00 0.00 -0.04 12 6 0.00 0.01 0.04 -0.00 0.02 -0.08 -0.00 0.07 0.07 13 6 -0.00 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.01 -0.04 0.00 -0.02 -0.08 0.00 -0.07 0.07 15 6 -0.00 -0.04 0.02 0.00 -0.04 0.09 -0.00 -0.00 -0.04 16 6 0.00 0.01 0.04 0.00 0.06 -0.08 -0.00 0.05 -0.08 17 6 -0.00 -0.03 0.01 0.00 -0.05 0.03 0.00 -0.01 0.01 18 6 -0.00 -0.01 0.01 -0.00 0.02 0.05 -0.00 0.02 0.04 19 6 0.00 0.02 -0.09 -0.00 0.00 -0.09 0.00 -0.01 -0.02 20 6 -0.00 0.01 0.00 0.00 -0.07 0.02 -0.00 -0.06 0.01 21 6 -0.00 0.03 0.04 -0.00 0.03 0.04 0.00 0.02 0.02 22 1 0.00 -0.22 -0.27 -0.00 0.03 0.04 -0.00 0.13 0.16 23 1 -0.00 -0.29 0.04 -0.00 0.05 -0.00 -0.00 0.17 -0.03 24 8 -0.00 0.00 0.02 -0.00 0.03 0.02 -0.00 0.02 0.00 25 6 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.00 26 1 0.00 -0.02 0.00 0.00 -0.04 0.02 -0.00 -0.02 0.02 27 1 -0.01 0.05 0.01 -0.01 0.06 0.01 0.00 0.01 -0.00 28 1 0.01 0.05 0.01 0.01 0.06 0.01 -0.00 0.01 -0.00 29 1 -0.00 0.14 0.21 0.00 -0.05 -0.03 0.00 -0.13 -0.14 30 1 0.00 0.33 -0.03 -0.00 0.02 0.03 -0.00 -0.21 0.04 31 1 0.00 -0.22 0.03 -0.00 -0.20 0.09 -0.00 0.54 -0.05 32 1 0.00 0.20 -0.03 -0.00 0.62 -0.03 -0.00 -0.11 0.07 33 8 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 34 1 0.00 0.20 0.03 0.00 -0.62 -0.03 0.00 0.11 0.07 35 1 0.00 -0.22 -0.03 0.00 0.20 0.09 0.00 -0.54 -0.05 36 1 0.00 0.33 0.03 0.00 -0.02 0.03 0.00 0.21 0.04 37 1 -0.00 0.14 -0.21 -0.00 0.05 -0.03 -0.00 0.13 -0.14 38 1 0.00 -0.02 -0.00 -0.00 0.04 0.02 0.00 0.02 0.02 39 1 -0.01 0.05 -0.01 0.01 -0.06 0.01 -0.00 -0.01 -0.00 40 1 0.01 0.05 -0.01 -0.01 -0.06 0.01 0.00 -0.01 -0.00 79 80 81 B2 A1 B2 Frequencies -- 1375.5143 1457.2624 1457.2763 Red. masses -- 2.6301 3.0167 2.9766 Frc consts -- 2.9319 3.7745 3.7244 IR Inten -- 83.2903 12.7547 188.1448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.02 2 8 0.00 0.03 -0.01 -0.00 -0.02 -0.02 0.00 0.02 0.02 3 6 -0.00 -0.01 0.06 -0.00 0.06 0.06 -0.00 -0.05 -0.06 4 6 -0.00 0.02 -0.07 0.00 -0.13 0.06 0.00 0.13 -0.05 5 6 -0.00 -0.02 -0.02 -0.00 0.10 -0.07 -0.00 -0.11 0.07 6 6 0.00 0.11 0.07 0.00 0.02 0.10 0.00 -0.02 -0.10 7 6 0.00 0.04 -0.04 -0.00 -0.12 0.02 -0.00 0.12 -0.02 8 6 -0.00 -0.09 0.00 0.00 0.12 -0.06 0.00 -0.12 0.06 9 1 0.00 0.12 0.04 0.00 -0.25 -0.13 -0.00 0.24 0.12 10 1 -0.00 0.05 -0.05 -0.00 0.06 -0.24 -0.00 -0.06 0.23 11 6 -0.00 -0.10 -0.02 0.00 0.02 -0.03 -0.00 -0.01 0.03 12 6 0.00 -0.10 0.02 -0.00 -0.04 -0.00 0.00 0.05 -0.00 13 6 0.00 0.17 0.00 0.00 -0.00 -0.01 -0.00 -0.03 0.00 14 6 -0.00 -0.10 -0.02 0.00 0.04 -0.00 0.00 0.05 0.00 15 6 0.00 -0.10 0.02 0.00 -0.02 -0.03 -0.00 -0.01 -0.03 16 6 0.00 0.11 -0.07 -0.00 -0.02 0.10 0.00 -0.02 0.10 17 6 -0.00 -0.02 0.02 0.00 -0.10 -0.07 0.00 -0.11 -0.07 18 6 0.00 0.02 0.07 -0.00 0.13 0.06 0.00 0.13 0.05 19 6 -0.00 -0.01 -0.06 0.00 -0.06 0.06 -0.00 -0.05 0.06 20 6 0.00 -0.09 -0.00 -0.00 -0.12 -0.06 0.00 -0.12 -0.06 21 6 -0.00 0.04 0.04 0.00 0.12 0.02 -0.00 0.12 0.02 22 1 -0.00 0.05 0.05 -0.00 -0.06 -0.24 0.00 -0.06 -0.23 23 1 0.00 0.12 -0.04 -0.00 0.25 -0.13 -0.00 0.24 -0.12 24 8 0.00 0.03 0.01 0.00 0.02 -0.02 0.00 0.02 -0.02 25 6 -0.00 -0.02 -0.00 0.00 0.00 0.02 0.00 0.00 0.02 26 1 -0.00 -0.03 0.02 -0.00 -0.01 0.04 -0.00 -0.01 0.04 27 1 -0.00 0.04 0.00 0.07 -0.02 -0.08 0.07 -0.02 -0.09 28 1 0.00 0.04 0.00 -0.07 -0.02 -0.08 -0.07 -0.02 -0.09 29 1 -0.00 -0.16 -0.15 0.00 -0.17 -0.33 0.00 -0.16 -0.33 30 1 0.00 -0.16 0.03 -0.00 0.27 -0.13 -0.00 0.27 -0.13 31 1 0.00 0.35 0.01 -0.00 -0.10 -0.02 -0.00 -0.11 -0.02 32 1 0.00 0.45 0.02 -0.00 -0.12 -0.01 -0.00 -0.14 -0.01 33 8 -0.00 -0.02 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 34 1 -0.00 0.45 -0.02 0.00 0.12 -0.01 -0.00 -0.14 0.01 35 1 -0.00 0.35 -0.01 0.00 0.10 -0.02 -0.00 -0.11 0.02 36 1 -0.00 -0.16 -0.03 0.00 -0.27 -0.13 -0.00 0.27 0.13 37 1 0.00 -0.16 0.15 -0.00 0.17 -0.33 0.00 -0.16 0.33 38 1 0.00 -0.03 -0.02 0.00 0.01 0.04 -0.00 -0.01 -0.04 39 1 -0.00 0.04 -0.00 -0.07 0.02 -0.08 0.07 -0.02 0.09 40 1 0.00 0.04 -0.00 0.07 0.02 -0.08 -0.07 -0.02 0.09 82 83 84 B2 A1 A2 Frequencies -- 1475.7675 1475.8339 1494.4975 Red. masses -- 1.1829 1.1810 1.0458 Frc consts -- 1.5179 1.5156 1.3762 IR Inten -- 23.3188 5.9326 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.04 0.00 0.06 0.04 0.04 -0.00 -0.00 2 8 -0.00 -0.03 -0.00 0.00 0.03 0.00 0.01 -0.00 -0.00 3 6 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.00 -0.00 -0.00 5 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 6 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 8 6 -0.00 0.03 0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.07 -0.01 0.00 0.07 0.01 0.00 -0.00 -0.00 10 1 -0.00 -0.04 0.03 0.00 0.04 -0.03 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 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 17 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 18 6 0.00 0.01 0.02 -0.00 0.01 0.02 0.00 0.00 -0.00 19 6 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.03 -0.00 0.00 0.03 -0.00 0.00 -0.00 -0.00 21 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 22 1 -0.00 -0.04 -0.03 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 23 1 -0.00 -0.07 0.01 -0.00 -0.07 0.01 -0.00 0.00 -0.00 24 8 -0.00 -0.03 0.00 -0.00 -0.03 0.00 -0.01 0.00 -0.00 25 6 -0.00 -0.06 0.04 -0.00 -0.06 0.04 -0.04 0.00 -0.00 26 1 0.00 0.25 -0.32 0.00 0.25 -0.32 0.51 -0.00 0.00 27 1 0.13 0.34 -0.13 0.13 0.34 -0.13 0.05 -0.32 -0.12 28 1 -0.13 0.34 -0.13 -0.13 0.34 -0.13 0.05 0.32 0.12 29 1 -0.00 -0.07 -0.08 -0.00 -0.07 -0.08 -0.02 -0.00 -0.00 30 1 0.00 -0.07 -0.01 0.00 -0.07 -0.01 0.00 0.00 -0.00 31 1 0.00 0.02 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 36 1 0.00 -0.07 0.01 -0.00 0.07 -0.01 -0.00 -0.00 -0.00 37 1 -0.00 -0.07 0.08 0.00 0.07 -0.08 0.02 0.00 -0.00 38 1 0.00 0.25 0.32 -0.00 -0.25 -0.32 -0.51 0.00 0.00 39 1 0.13 0.34 0.13 -0.13 -0.34 -0.13 -0.05 0.32 -0.12 40 1 -0.13 0.34 0.13 0.13 -0.34 -0.13 -0.05 -0.32 0.12 85 86 87 B1 B2 A1 Frequencies -- 1494.4991 1504.2468 1504.3414 Red. masses -- 1.0458 1.0599 1.0581 Frc consts -- 1.3762 1.4131 1.4108 IR Inten -- 18.6702 75.8725 3.6952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.02 0.03 -0.00 0.02 -0.03 2 8 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 4 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 5 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 9 1 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 -0.03 -0.01 10 1 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -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 0.01 0.00 -0.00 0.01 17 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.01 19 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 21 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 22 1 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 23 1 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.00 0.03 -0.01 24 8 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 25 6 -0.04 0.00 -0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.03 26 1 0.51 0.00 -0.00 -0.00 0.17 -0.23 -0.00 0.17 -0.23 27 1 0.05 -0.32 -0.12 -0.26 0.07 0.37 -0.26 0.07 0.37 28 1 0.05 0.32 0.12 0.26 0.07 0.37 0.26 0.07 0.37 29 1 -0.02 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.03 -0.04 30 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 31 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 33 8 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 -0.01 -0.00 0.00 0.01 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 36 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 37 1 -0.02 -0.00 0.00 -0.00 -0.02 0.04 0.00 0.03 -0.04 38 1 0.51 0.00 0.00 -0.00 0.17 0.23 0.00 -0.17 -0.23 39 1 0.05 -0.32 0.12 -0.26 0.07 -0.37 0.26 -0.07 0.37 40 1 0.05 0.32 -0.12 0.26 0.07 -0.37 -0.26 -0.07 0.37 88 89 90 B2 A1 A1 Frequencies -- 1545.6403 1546.1241 1595.8810 Red. masses -- 2.4068 2.4142 6.3397 Frc consts -- 3.3877 3.4002 9.5131 IR Inten -- 396.6450 20.0567 124.4975 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 0.01 2 8 -0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.00 -0.03 3 6 0.00 0.12 -0.04 -0.00 0.12 -0.04 0.00 0.06 0.21 4 6 -0.00 -0.03 0.08 0.00 -0.03 0.08 -0.00 0.01 -0.15 5 6 0.00 -0.08 -0.03 -0.00 -0.08 -0.03 -0.00 0.08 0.08 6 6 -0.00 0.09 -0.06 0.00 0.09 -0.06 -0.00 -0.00 -0.16 7 6 0.00 -0.03 0.09 -0.00 -0.03 0.09 0.00 -0.07 0.15 8 6 -0.00 -0.09 -0.04 0.00 -0.09 -0.04 -0.00 -0.03 -0.11 9 1 -0.00 0.31 0.01 0.00 0.31 0.01 -0.00 0.06 -0.11 10 1 0.00 0.23 -0.22 0.00 0.23 -0.23 0.00 0.23 -0.22 11 6 -0.00 0.00 0.02 0.00 0.00 0.02 -0.00 -0.16 -0.01 12 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.00 0.16 0.01 13 6 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.21 14 6 0.00 -0.03 0.01 0.00 0.03 -0.01 -0.00 -0.16 0.01 15 6 -0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.16 -0.01 16 6 -0.00 0.09 0.06 -0.00 -0.09 -0.06 0.00 0.00 -0.16 17 6 0.00 -0.08 0.03 0.00 0.08 -0.03 0.00 -0.08 0.08 18 6 0.00 -0.03 -0.08 -0.00 0.03 0.08 0.00 -0.01 -0.15 19 6 0.00 0.12 0.04 0.00 -0.12 -0.04 0.00 -0.06 0.21 20 6 -0.00 -0.09 0.04 -0.00 0.09 -0.04 -0.00 0.03 -0.11 21 6 0.00 -0.03 -0.09 0.00 0.03 0.09 0.00 0.07 0.15 22 1 0.00 0.23 0.22 -0.00 -0.23 -0.23 -0.00 -0.23 -0.22 23 1 -0.00 0.31 -0.01 -0.00 -0.31 0.01 -0.00 -0.06 -0.11 24 8 -0.00 -0.03 -0.01 -0.00 0.03 0.01 -0.00 0.00 -0.03 25 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.00 0.01 26 1 -0.00 0.06 -0.09 -0.00 -0.06 0.09 0.00 0.05 -0.05 27 1 0.05 0.10 -0.06 -0.05 -0.10 0.05 0.01 0.01 -0.00 28 1 -0.05 0.10 -0.06 0.05 -0.10 0.05 -0.01 0.01 -0.00 29 1 -0.00 0.22 0.22 0.00 -0.22 -0.22 -0.00 0.21 0.11 30 1 0.00 0.31 -0.01 -0.00 -0.31 0.01 0.00 0.18 0.05 31 1 0.00 -0.07 -0.03 -0.00 0.06 0.03 0.00 -0.14 -0.02 32 1 0.00 0.03 0.01 -0.00 -0.01 -0.01 0.00 0.17 0.06 33 8 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.14 34 1 -0.00 0.03 -0.01 0.00 0.01 -0.01 -0.00 -0.17 0.06 35 1 -0.00 -0.07 0.03 0.00 -0.06 0.03 -0.00 0.14 -0.02 36 1 0.00 0.31 0.01 0.00 0.31 0.01 0.00 -0.18 0.05 37 1 -0.00 0.22 -0.22 -0.00 0.22 -0.22 0.00 -0.21 0.11 38 1 -0.00 0.06 0.09 0.00 0.06 0.09 -0.00 -0.05 -0.05 39 1 0.05 0.10 0.06 0.05 0.10 0.05 -0.01 -0.01 -0.00 40 1 -0.05 0.10 0.06 -0.05 0.10 0.05 0.01 -0.01 -0.00 91 92 93 B2 A1 B2 Frequencies -- 1598.8541 1610.9754 1636.1649 Red. masses -- 5.8133 7.0069 5.1180 Frc consts -- 8.7557 10.7140 8.0724 IR Inten -- 274.6921 72.8214 1274.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 0.01 2 8 0.00 0.00 -0.03 0.00 -0.01 0.02 -0.00 -0.00 0.00 3 6 -0.00 0.07 0.24 0.00 -0.07 -0.15 0.00 -0.10 -0.02 4 6 0.00 0.01 -0.17 -0.00 0.03 0.10 0.00 0.11 -0.04 5 6 -0.00 0.11 0.10 0.00 -0.13 -0.07 0.00 -0.18 -0.02 6 6 0.00 -0.04 -0.19 -0.00 0.14 0.13 0.00 0.16 0.02 7 6 -0.00 -0.05 0.17 -0.00 -0.04 -0.07 0.00 -0.15 0.06 8 6 0.00 -0.06 -0.12 -0.00 0.11 0.06 0.00 0.18 -0.01 9 1 -0.00 0.10 -0.11 -0.00 -0.16 0.03 -0.00 -0.22 -0.07 10 1 -0.00 0.24 -0.20 0.00 -0.08 -0.04 -0.00 0.08 -0.23 11 6 -0.00 -0.08 0.00 -0.00 -0.19 -0.05 -0.00 -0.16 -0.03 12 6 0.00 0.09 0.01 0.00 0.14 0.01 0.00 0.12 0.03 13 6 -0.00 -0.04 0.00 -0.00 -0.00 0.34 -0.00 -0.03 0.00 14 6 0.00 0.09 -0.01 0.00 -0.14 0.01 0.00 0.12 -0.03 15 6 -0.00 -0.08 -0.00 -0.00 0.19 -0.05 -0.00 -0.16 0.03 16 6 0.00 -0.04 0.19 -0.00 -0.14 0.13 0.00 0.16 -0.02 17 6 -0.00 0.11 -0.10 0.00 0.13 -0.07 0.00 -0.18 0.02 18 6 0.00 0.01 0.17 0.00 -0.03 0.10 0.00 0.11 0.04 19 6 -0.00 0.07 -0.24 0.00 0.07 -0.15 0.00 -0.10 0.02 20 6 0.00 -0.06 0.12 -0.00 -0.11 0.06 0.00 0.18 0.01 21 6 -0.00 -0.05 -0.17 0.00 0.04 -0.07 0.00 -0.15 -0.06 22 1 -0.00 0.24 0.20 -0.00 0.08 -0.04 -0.00 0.08 0.23 23 1 -0.00 0.10 0.11 -0.00 0.16 0.03 -0.00 -0.22 0.07 24 8 0.00 0.00 0.03 -0.00 0.01 0.02 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.01 26 1 -0.00 -0.06 0.05 0.00 -0.03 0.02 -0.00 -0.00 0.02 27 1 -0.01 -0.01 -0.00 0.02 0.02 -0.02 -0.03 -0.05 0.03 28 1 0.01 -0.01 -0.00 -0.02 0.02 -0.02 0.03 -0.05 0.03 29 1 -0.00 -0.24 -0.11 -0.00 -0.14 -0.03 0.00 -0.02 -0.13 30 1 -0.00 -0.22 -0.06 0.00 -0.24 -0.03 -0.00 0.26 -0.04 31 1 0.00 0.01 0.00 0.00 -0.34 -0.05 -0.00 0.26 0.04 32 1 -0.00 -0.18 -0.04 0.00 0.03 0.04 -0.00 -0.17 -0.07 33 8 -0.00 0.00 -0.00 0.00 -0.00 -0.22 0.00 0.01 -0.00 34 1 -0.00 -0.18 0.04 -0.00 -0.03 0.04 -0.00 -0.17 0.07 35 1 0.00 0.01 -0.00 -0.00 0.34 -0.05 -0.00 0.26 -0.04 36 1 -0.00 -0.22 0.06 0.00 0.24 -0.03 -0.00 0.26 0.04 37 1 -0.00 -0.24 0.11 0.00 0.14 -0.03 0.00 -0.02 0.13 38 1 -0.00 -0.06 -0.05 -0.00 0.03 0.02 -0.00 -0.00 -0.02 39 1 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 -0.03 -0.05 -0.03 40 1 0.01 -0.01 0.00 0.02 -0.02 -0.02 0.03 -0.05 -0.03 94 95 96 A1 B2 A1 Frequencies -- 1647.8885 1659.8432 1717.8536 Red. masses -- 5.7715 5.2982 6.4915 Frc consts -- 9.2341 8.6002 11.2868 IR Inten -- 1.8091 251.4478 57.2057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 3 6 -0.00 -0.12 0.04 -0.00 -0.08 0.06 0.00 -0.00 0.01 4 6 0.00 0.15 -0.11 -0.00 0.10 -0.09 -0.00 0.01 -0.02 5 6 0.00 -0.20 0.02 -0.00 -0.10 0.03 0.00 0.00 0.02 6 6 0.00 0.11 -0.04 -0.00 -0.00 -0.06 -0.00 -0.06 -0.03 7 6 -0.00 -0.17 0.12 0.00 -0.09 0.09 0.00 0.01 0.01 8 6 0.00 0.21 -0.03 -0.00 0.12 -0.03 -0.00 -0.00 -0.01 9 1 -0.00 -0.24 -0.10 0.00 -0.12 -0.06 -0.00 0.01 -0.00 10 1 -0.00 0.11 -0.24 0.00 0.05 -0.09 0.00 -0.01 0.04 11 6 0.00 0.07 0.02 0.00 0.24 0.07 -0.00 0.23 0.07 12 6 -0.00 -0.08 -0.01 -0.00 -0.23 -0.05 0.00 -0.21 -0.09 13 6 0.00 0.00 -0.12 0.00 0.08 0.00 -0.00 0.00 0.42 14 6 -0.00 0.08 -0.01 -0.00 -0.23 0.05 0.00 0.21 -0.09 15 6 0.00 -0.07 0.02 0.00 0.24 -0.07 -0.00 -0.23 0.07 16 6 0.00 -0.11 -0.04 -0.00 -0.00 0.06 0.00 0.06 -0.03 17 6 -0.00 0.20 0.02 -0.00 -0.10 -0.03 0.00 -0.00 0.02 18 6 -0.00 -0.15 -0.11 0.00 0.10 0.09 0.00 -0.01 -0.02 19 6 -0.00 0.12 0.04 -0.00 -0.08 -0.06 0.00 0.00 0.01 20 6 0.00 -0.21 -0.03 -0.00 0.12 0.03 -0.00 0.00 -0.01 21 6 -0.00 0.17 0.12 -0.00 -0.09 -0.09 -0.00 -0.01 0.01 22 1 0.00 -0.11 -0.24 0.00 0.05 0.09 0.00 0.01 0.04 23 1 0.00 0.24 -0.10 0.00 -0.12 0.06 -0.00 -0.01 -0.00 24 8 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 25 6 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 0.02 -0.04 -0.00 -0.02 0.03 0.00 0.00 -0.00 27 1 0.03 0.06 -0.02 -0.01 -0.03 0.01 0.00 0.00 -0.00 28 1 -0.03 0.06 -0.02 0.01 -0.03 0.01 -0.00 0.00 -0.00 29 1 0.00 0.10 0.22 -0.00 -0.09 -0.15 -0.00 0.02 0.02 30 1 -0.00 -0.25 0.08 0.00 0.12 -0.06 0.00 0.01 0.02 31 1 -0.00 0.08 0.02 0.00 -0.34 -0.07 0.00 0.29 0.08 32 1 -0.00 -0.04 -0.03 0.00 0.29 0.12 0.00 -0.38 -0.16 33 8 -0.00 -0.00 0.07 -0.00 -0.01 -0.00 0.00 -0.00 -0.26 34 1 0.00 0.04 -0.03 0.00 0.29 -0.12 -0.00 0.38 -0.16 35 1 0.00 -0.08 0.02 0.00 -0.34 0.07 -0.00 -0.29 0.08 36 1 -0.00 0.25 0.08 0.00 0.12 0.06 -0.00 -0.01 0.02 37 1 0.00 -0.10 0.22 -0.00 -0.09 0.15 0.00 -0.02 0.02 38 1 0.00 -0.02 -0.04 -0.00 -0.02 -0.03 -0.00 -0.00 -0.00 39 1 -0.03 -0.06 -0.02 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 40 1 0.03 -0.06 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 97 98 99 B2 A1 A2 Frequencies -- 3010.4281 3010.5453 3069.7548 Red. masses -- 1.0340 1.0341 1.1065 Frc consts -- 5.5213 5.5219 6.1435 IR Inten -- 143.2202 15.6964 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.03 -0.00 -0.01 -0.03 0.07 0.00 -0.00 2 8 -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 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 1 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 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.01 -0.03 0.00 0.01 -0.03 -0.07 -0.00 -0.00 26 1 -0.00 -0.16 -0.14 0.00 -0.16 -0.14 -0.02 0.00 0.00 27 1 0.39 -0.02 0.26 0.39 -0.02 0.27 0.40 -0.01 0.29 28 1 -0.39 -0.02 0.26 -0.39 -0.02 0.27 0.40 0.01 -0.29 29 1 0.00 0.01 -0.01 -0.00 0.01 -0.01 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 1 -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 8 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 -0.00 -0.00 0.00 -0.00 0.00 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 -0.01 -0.01 -0.00 0.00 0.00 38 1 -0.00 -0.16 0.14 -0.00 0.16 -0.14 0.02 -0.00 0.00 39 1 0.39 -0.02 -0.26 -0.39 0.02 0.27 -0.40 0.01 0.29 40 1 -0.39 -0.02 -0.26 0.39 0.02 0.27 -0.40 -0.01 -0.29 100 101 102 B1 B2 A1 Frequencies -- 3069.7607 3134.7870 3134.8023 Red. masses -- 1.1065 1.0998 1.0998 Frc consts -- 6.1435 6.3678 6.3678 IR Inten -- 61.7775 32.1767 11.8983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.00 -0.00 -0.04 0.05 -0.00 0.04 -0.05 2 8 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 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 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 1 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 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.07 0.00 0.00 -0.00 -0.04 -0.05 0.00 -0.04 -0.05 26 1 -0.02 -0.00 -0.00 0.00 0.51 0.44 0.00 0.51 0.44 27 1 0.40 -0.01 0.29 0.12 -0.01 0.07 0.12 -0.01 0.07 28 1 0.40 0.01 -0.29 -0.12 -0.01 0.07 -0.12 -0.01 0.07 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 0.00 0.01 0.00 0.00 0.01 31 1 -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 8 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 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 37 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 38 1 -0.02 -0.00 0.00 0.00 0.51 -0.44 -0.00 -0.51 0.44 39 1 0.40 -0.01 -0.29 0.12 -0.01 -0.07 -0.12 0.01 0.07 40 1 0.40 0.01 0.29 -0.12 -0.01 -0.07 0.12 0.01 0.07 103 104 105 B2 A1 B2 Frequencies -- 3138.5898 3139.4342 3153.0808 Red. masses -- 1.0881 1.0882 1.0880 Frc consts -- 6.3150 6.3194 6.3731 IR Inten -- 1.2487 0.1161 4.4558 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 8 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 0.01 -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 -0.01 -0.01 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 10 1 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.09 0.07 11 6 0.00 0.00 0.06 0.00 -0.00 -0.06 0.00 -0.00 0.01 12 6 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.06 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.06 15 6 0.00 0.00 -0.06 -0.00 0.00 -0.06 0.00 -0.00 -0.01 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -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 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 22 1 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.09 -0.07 23 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 24 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -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 -0.00 0.00 0.00 -0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 30 1 -0.00 -0.01 -0.06 -0.00 -0.01 -0.06 -0.00 -0.01 -0.04 31 1 0.00 0.00 0.69 -0.00 0.00 0.69 -0.00 0.00 0.15 32 1 0.00 0.01 -0.15 0.00 0.01 -0.11 0.00 -0.06 0.67 33 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.00 0.01 0.15 -0.00 -0.01 -0.11 0.00 -0.06 -0.67 35 1 0.00 0.00 -0.69 0.00 -0.00 0.69 -0.00 0.00 -0.15 36 1 -0.00 -0.01 0.06 0.00 0.01 -0.06 -0.00 -0.01 0.04 37 1 -0.00 -0.01 -0.00 -0.00 0.01 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 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 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 -- 3162.9346 3166.7550 3166.8147 Red. masses -- 1.0884 1.0892 1.0891 Frc consts -- 6.4154 6.4356 6.4352 IR Inten -- 11.6038 1.7893 13.7789 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 8 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 -0.01 -0.01 -0.00 0.01 0.01 5 6 -0.00 -0.00 0.01 0.00 -0.01 0.06 -0.00 0.01 -0.06 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.01 0.06 -0.00 0.01 -0.04 -0.00 -0.01 0.05 10 1 -0.00 -0.15 -0.12 0.00 0.02 0.02 0.00 -0.04 -0.03 11 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 12 6 -0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.01 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 0.01 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.01 15 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 -0.01 -0.06 18 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 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 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.15 -0.12 0.00 0.02 -0.02 -0.00 0.04 -0.03 23 1 0.00 0.01 0.06 -0.00 0.01 0.04 0.00 0.01 0.05 24 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 27 1 0.00 -0.00 0.00 -0.00 -0.00 -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 -0.01 0.01 0.00 0.10 -0.09 -0.00 0.10 -0.09 30 1 -0.00 -0.01 -0.10 0.00 0.08 0.68 0.00 0.08 0.67 31 1 -0.00 -0.00 0.11 -0.00 0.00 0.06 0.00 0.00 0.07 32 1 0.00 -0.06 0.66 -0.00 -0.00 0.02 -0.00 -0.01 0.08 33 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 34 1 -0.00 0.06 0.66 -0.00 -0.00 -0.02 0.00 0.01 0.08 35 1 0.00 0.00 0.11 -0.00 0.00 -0.06 -0.00 -0.00 0.07 36 1 0.00 0.01 -0.10 0.00 0.08 -0.68 -0.00 -0.08 0.67 37 1 -0.00 0.01 0.01 0.00 0.10 0.09 0.00 -0.10 -0.09 38 1 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 39 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 109 110 111 B2 A1 B2 Frequencies -- 3176.4235 3176.9593 3192.1530 Red. masses -- 1.0869 1.0869 1.0941 Frc consts -- 6.4615 6.4635 6.5686 IR Inten -- 7.3816 3.1436 1.3400 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 8 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 -0.04 -0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 8 6 0.00 -0.00 0.03 0.00 -0.00 0.03 -0.00 0.01 -0.05 9 1 -0.00 0.06 -0.40 -0.00 0.06 -0.41 -0.00 -0.08 0.57 10 1 0.00 0.44 0.35 -0.00 0.42 0.33 -0.00 0.32 0.25 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 -0.01 -0.00 -0.00 -0.02 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 0.01 0.00 0.00 -0.02 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 -0.03 -0.00 0.00 0.03 -0.00 0.01 0.05 21 6 -0.00 -0.04 0.03 -0.00 0.04 -0.03 0.00 -0.03 0.02 22 1 0.00 0.44 -0.35 0.00 -0.42 0.33 -0.00 0.32 -0.25 23 1 -0.00 0.06 0.40 0.00 -0.06 -0.41 -0.00 -0.08 -0.57 24 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -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 -0.00 0.00 -0.00 0.00 -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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 30 1 -0.00 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.01 31 1 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 0.00 32 1 -0.00 0.01 -0.11 0.00 -0.02 0.19 0.00 0.00 -0.04 33 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 0.01 0.11 -0.00 0.02 0.19 0.00 0.00 0.04 35 1 -0.00 0.00 0.01 -0.00 0.00 0.02 0.00 0.00 -0.00 36 1 -0.00 -0.01 0.05 -0.00 -0.01 0.05 0.00 0.00 -0.01 37 1 -0.00 0.01 0.00 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 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 112 113 114 A1 B2 A1 Frequencies -- 3192.2764 3205.8599 3205.9060 Red. masses -- 1.0941 1.0912 1.0912 Frc consts -- 6.5689 6.6076 6.6079 IR Inten -- 13.8650 25.4961 1.2649 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 8 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 -0.05 -0.04 -0.00 0.05 0.04 5 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.01 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.08 0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.32 0.25 0.00 -0.02 -0.01 0.00 0.02 0.01 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 -0.01 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 -0.01 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 0.01 0.00 0.00 0.01 18 6 -0.00 0.00 -0.00 0.00 -0.05 0.04 0.00 -0.05 0.04 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.03 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 -0.32 0.25 0.00 -0.02 0.01 -0.00 -0.02 0.01 23 1 0.00 0.08 0.56 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 27 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 28 1 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 29 1 0.00 -0.01 0.01 0.00 0.54 -0.43 0.00 0.54 -0.43 30 1 -0.00 -0.00 -0.01 0.00 -0.02 -0.13 -0.00 -0.02 -0.13 31 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 33 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 0.00 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.01 0.00 -0.02 0.13 0.00 0.02 -0.13 37 1 -0.00 0.01 0.01 0.00 0.54 0.43 -0.00 -0.54 -0.43 38 1 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 39 1 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 40 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 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 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 294.12559 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1398.455706 30229.787888 31605.247824 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) 0.06194 0.00287 0.00274 Rotational constants (GHZ): 1.29052 0.05970 0.05710 Zero-point vibrational energy 844332.0 (Joules/Mol) 201.80019 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.49 29.27 38.75 64.99 90.31 (Kelvin) 113.01 127.76 145.42 152.06 218.83 261.12 272.29 276.17 278.88 348.09 355.32 357.45 372.28 423.58 539.43 543.07 590.74 616.22 616.56 651.35 653.57 749.46 753.42 760.12 800.54 820.65 939.33 941.43 990.59 1007.09 1056.90 1088.27 1106.85 1157.46 1167.93 1172.16 1201.48 1218.63 1233.83 1248.02 1266.24 1301.09 1366.54 1367.60 1397.03 1397.31 1412.58 1463.04 1475.14 1475.37 1475.57 1517.35 1518.39 1584.63 1636.37 1637.17 1683.96 1683.96 1720.96 1723.88 1734.48 1734.60 1771.08 1774.97 1837.60 1841.15 1872.61 1893.56 1914.43 1925.77 1932.07 1940.80 1954.04 1979.06 2096.68 2096.70 2123.30 2123.40 2150.25 2150.25 2164.28 2164.41 2223.83 2224.53 2296.12 2300.39 2317.83 2354.08 2370.94 2388.14 2471.61 4331.33 4331.50 4416.69 4416.70 4510.26 4510.28 4515.73 4516.95 4536.58 4550.76 4556.25 4556.34 4570.16 4570.94 4592.80 4592.97 4612.52 4612.58 Zero-point correction= 0.321589 (Hartree/Particle) Thermal correction to Energy= 0.342275 Thermal correction to Enthalpy= 0.343219 Thermal correction to Gibbs Free Energy= 0.269286 Sum of electronic and zero-point Energies= -960.453524 Sum of electronic and thermal Energies= -960.432837 Sum of electronic and thermal Enthalpies= -960.431893 Sum of electronic and thermal Free Energies= -960.505827 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 214.781 77.485 155.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.934 Rotational 0.889 2.981 34.168 Vibrational 213.003 71.523 78.505 Vibration 1 0.593 1.986 7.308 Vibration 2 0.593 1.986 6.601 Vibration 3 0.593 1.984 6.043 Vibration 4 0.595 1.979 5.018 Vibration 5 0.597 1.972 4.368 Vibration 6 0.600 1.964 3.927 Vibration 7 0.602 1.957 3.686 Vibration 8 0.604 1.948 3.434 Vibration 9 0.605 1.945 3.347 Vibration 10 0.619 1.900 2.646 Vibration 11 0.630 1.865 2.313 Vibration 12 0.633 1.855 2.235 Vibration 13 0.634 1.851 2.209 Vibration 14 0.635 1.848 2.191 Vibration 15 0.658 1.776 1.789 Vibration 16 0.661 1.768 1.752 Vibration 17 0.662 1.765 1.742 Vibration 18 0.668 1.748 1.670 Vibration 19 0.689 1.684 1.449 Vibration 20 0.746 1.524 1.060 Vibration 21 0.748 1.518 1.049 Vibration 22 0.775 1.447 0.925 Vibration 23 0.790 1.409 0.864 Vibration 24 0.790 1.408 0.863 Vibration 25 0.811 1.355 0.788 Vibration 26 0.813 1.351 0.783 Vibration 27 0.876 1.204 0.608 Vibration 28 0.879 1.198 0.602 Vibration 29 0.883 1.187 0.591 Vibration 30 0.912 1.126 0.531 Vibration 31 0.926 1.095 0.504 Q Log10(Q) Ln(Q) Total Bot 0.137188-123 -123.862683 -285.204368 Total V=0 0.114259D+25 24.057892 55.395344 Vib (Bot) 0.105761-138 -138.975673 -320.003314 Vib (Bot) 1 0.145463D+02 1.162754 2.677340 Vib (Bot) 2 0.101832D+02 1.007886 2.320744 Vib (Bot) 3 0.768871D+01 0.885853 2.039753 Vib (Bot) 4 0.457821D+01 0.660696 1.521309 Vib (Bot) 5 0.328889D+01 0.517049 1.190550 Vib (Bot) 6 0.262265D+01 0.418740 0.964184 Vib (Bot) 7 0.231592D+01 0.364724 0.839807 Vib (Bot) 8 0.203005D+01 0.307507 0.708061 Vib (Bot) 9 0.193971D+01 0.287737 0.662540 Vib (Bot) 10 0.133238D+01 0.124628 0.286967 Vib (Bot) 11 0.110614D+01 0.043809 0.100874 Vib (Bot) 12 0.105782D+01 0.024413 0.056213 Vib (Bot) 13 0.104196D+01 0.017850 0.041100 Vib (Bot) 14 0.103111D+01 0.013307 0.030640 Vib (Bot) 15 0.809763D+00 -0.091642 -0.211013 Vib (Bot) 16 0.791442D+00 -0.101581 -0.233899 Vib (Bot) 17 0.786167D+00 -0.104485 -0.240586 Vib (Bot) 18 0.751115D+00 -0.124293 -0.286196 Vib (Bot) 19 0.647992D+00 -0.188430 -0.433876 Vib (Bot) 20 0.483951D+00 -0.315199 -0.725772 Vib (Bot) 21 0.479869D+00 -0.318877 -0.734242 Vib (Bot) 22 0.430709D+00 -0.365816 -0.842323 Vib (Bot) 23 0.407363D+00 -0.390019 -0.898051 Vib (Bot) 24 0.407064D+00 -0.390338 -0.898785 Vib (Bot) 25 0.377968D+00 -0.422545 -0.972945 Vib (Bot) 26 0.376210D+00 -0.424570 -0.977608 Vib (Bot) 27 0.309617D+00 -0.509175 -1.172420 Vib (Bot) 28 0.307213D+00 -0.512561 -1.180215 Vib (Bot) 29 0.303193D+00 -0.518281 -1.193386 Vib (Bot) 30 0.280314D+00 -0.552355 -1.271845 Vib (Bot) 31 0.269725D+00 -0.569079 -1.310352 Vib (V=0) 0.880850D+09 8.944902 20.596398 Vib (V=0) 1 0.150549D+02 1.177679 2.711706 Vib (V=0) 2 0.106955D+02 1.029202 2.369824 Vib (V=0) 3 0.820495D+01 0.914076 2.104737 Vib (V=0) 4 0.510544D+01 0.708033 1.630306 Vib (V=0) 5 0.382668D+01 0.582822 1.341998 Vib (V=0) 6 0.316988D+01 0.501043 1.153694 Vib (V=0) 7 0.286928D+01 0.457773 1.054061 Vib (V=0) 8 0.259072D+01 0.413421 0.951936 Vib (V=0) 9 0.250312D+01 0.398481 0.917537 Vib (V=0) 10 0.192311D+01 0.284004 0.653943 Vib (V=0) 11 0.171389D+01 0.233984 0.538768 Vib (V=0) 12 0.167004D+01 0.222726 0.512846 Vib (V=0) 13 0.165571D+01 0.218985 0.504232 Vib (V=0) 14 0.164595D+01 0.216416 0.498317 Vib (V=0) 15 0.145169D+01 0.161874 0.372729 Vib (V=0) 16 0.143615D+01 0.157200 0.361967 Vib (V=0) 17 0.143170D+01 0.155851 0.358860 Vib (V=0) 18 0.140232D+01 0.146846 0.338125 Vib (V=0) 19 0.131847D+01 0.120070 0.276472 Vib (V=0) 20 0.119585D+01 0.077677 0.178858 Vib (V=0) 21 0.119302D+01 0.076647 0.176486 Vib (V=0) 22 0.115993D+01 0.064433 0.148361 Vib (V=0) 23 0.114494D+01 0.058782 0.135350 Vib (V=0) 24 0.114475D+01 0.058710 0.135185 Vib (V=0) 25 0.112679D+01 0.051841 0.119369 Vib (V=0) 26 0.112573D+01 0.051433 0.118429 Vib (V=0) 27 0.108810D+01 0.036669 0.084434 Vib (V=0) 28 0.108684D+01 0.036165 0.083273 Vib (V=0) 29 0.108474D+01 0.035327 0.081344 Vib (V=0) 30 0.107322D+01 0.030687 0.070659 Vib (V=0) 31 0.106811D+01 0.028617 0.065893 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.198268D+09 8.297253 19.105131 Rotational 0.654240D+07 6.815737 15.693815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005475 -0.000000000 -0.000019926 2 8 -0.000037153 0.000000000 -0.000011984 3 6 0.000053616 -0.000000000 0.000000093 4 6 -0.000014625 0.000000000 0.000001774 5 6 0.000017390 0.000000000 0.000051888 6 6 0.000008667 -0.000000000 -0.000051210 7 6 -0.000031392 0.000000000 0.000021111 8 6 0.000015055 0.000000000 0.000046206 9 1 0.000003684 -0.000000000 -0.000002002 10 1 0.000004190 -0.000000000 -0.000008333 11 6 -0.000005471 -0.000000000 -0.000022795 12 6 -0.000019203 0.000000000 0.000008474 13 6 0.000015504 -0.000000000 -0.000008952 14 6 -0.000016940 0.000000000 0.000012393 15 6 0.000017005 -0.000000000 0.000016136 16 6 0.000048683 -0.000000000 0.000018099 17 6 -0.000036242 0.000000000 -0.000041004 18 6 -0.000008849 0.000000000 0.000011779 19 6 0.000026727 -0.000000000 -0.000046479 20 6 -0.000032488 0.000000000 -0.000036141 21 6 -0.000033979 0.000000000 0.000016631 22 1 0.000009311 -0.000000000 0.000000537 23 1 0.000003576 -0.000000000 -0.000002189 24 8 -0.000008198 0.000000000 0.000038168 25 6 0.000014519 -0.000000000 0.000014705 26 1 0.000005671 -0.000000000 0.000002274 27 1 -0.000001871 0.000001146 -0.000000591 28 1 -0.000001871 -0.000001146 -0.000000591 29 1 0.000003720 -0.000000000 -0.000001828 30 1 0.000004698 -0.000000000 0.000000453 31 1 -0.000001643 0.000000000 0.000006326 32 1 0.000002912 -0.000000000 -0.000007798 33 8 -0.000006860 0.000000000 0.000003961 34 1 0.000008210 -0.000000000 0.000001377 35 1 -0.000006300 0.000000000 -0.000001740 36 1 0.000001957 -0.000000000 -0.000004295 37 1 0.000003443 -0.000000000 -0.000002307 38 1 0.000000866 -0.000000000 -0.000006048 39 1 -0.000000424 -0.000001146 0.000001915 40 1 -0.000000424 0.000001146 0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053616 RMS 0.000016337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054294 RMS 0.000010500 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 --- 0.00237 0.00251 0.00404 0.00404 0.00431 Eigenvalues --- 0.00533 0.01300 0.01301 0.01530 0.01532 Eigenvalues --- 0.01708 0.01708 0.01778 0.01779 0.01932 Eigenvalues --- 0.01950 0.02048 0.02066 0.02115 0.02117 Eigenvalues --- 0.02374 0.02377 0.02430 0.02520 0.02715 Eigenvalues --- 0.02745 0.02764 0.02784 0.02876 0.02910 Eigenvalues --- 0.03114 0.03117 0.04821 0.08609 0.08610 Eigenvalues --- 0.08682 0.08682 0.10713 0.10881 0.11087 Eigenvalues --- 0.11152 0.11487 0.11514 0.11890 0.11894 Eigenvalues --- 0.12661 0.12685 0.12797 0.12913 0.12929 Eigenvalues --- 0.13189 0.16594 0.16711 0.17301 0.17873 Eigenvalues --- 0.18160 0.18304 0.18305 0.18346 0.18804 Eigenvalues --- 0.18821 0.19451 0.19455 0.19964 0.19981 Eigenvalues --- 0.21138 0.21245 0.21405 0.22372 0.22401 Eigenvalues --- 0.22903 0.27375 0.27439 0.31356 0.32256 Eigenvalues --- 0.32452 0.32454 0.32538 0.32639 0.32639 Eigenvalues --- 0.33409 0.33808 0.34226 0.34304 0.34469 Eigenvalues --- 0.35078 0.35322 0.35472 0.35484 0.35637 Eigenvalues --- 0.35668 0.35741 0.36058 0.36081 0.36243 Eigenvalues --- 0.36652 0.36829 0.37012 0.37033 0.39610 Eigenvalues --- 0.39684 0.41047 0.41048 0.44223 0.44246 Eigenvalues --- 0.45528 0.45560 0.49375 0.49396 0.52741 Eigenvalues --- 0.52804 0.56817 0.57293 0.75255 Angle between quadratic step and forces= 25.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011501 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.55D-07 for atom 39. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68738 0.00002 0.00000 0.00006 0.00006 2.68744 R2 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R3 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06697 R4 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06697 R5 2.56814 0.00005 0.00000 0.00014 0.00014 2.56828 R6 2.63481 -0.00001 0.00000 -0.00006 -0.00006 2.63476 R7 2.64970 0.00003 0.00000 0.00010 0.00010 2.64980 R8 2.62741 0.00000 0.00000 0.00005 0.00005 2.62746 R9 2.04230 0.00000 0.00000 0.00001 0.00001 2.04231 R10 2.64394 -0.00005 0.00000 -0.00014 -0.00014 2.64380 R11 2.04888 0.00000 0.00000 0.00001 0.00001 2.04889 R12 2.66153 0.00001 0.00000 0.00006 0.00006 2.66159 R13 2.74874 -0.00003 0.00000 -0.00005 -0.00005 2.74869 R14 2.60355 -0.00002 0.00000 -0.00007 -0.00007 2.60348 R15 2.04637 -0.00001 0.00000 -0.00003 -0.00003 2.04634 R16 2.04629 -0.00000 0.00000 -0.00001 -0.00001 2.04628 R17 2.53925 0.00001 0.00000 0.00001 0.00001 2.53926 R18 2.05466 -0.00000 0.00000 -0.00001 -0.00001 2.05465 R19 2.79744 0.00000 0.00000 0.00002 0.00002 2.79746 R20 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R21 2.79744 0.00000 0.00000 0.00002 0.00002 2.79746 R22 2.31970 -0.00001 0.00000 -0.00002 -0.00002 2.31969 R23 2.53925 0.00001 0.00000 0.00001 0.00001 2.53926 R24 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R25 2.74874 -0.00003 0.00000 -0.00005 -0.00005 2.74869 R26 2.05466 -0.00000 0.00000 -0.00001 -0.00001 2.05465 R27 2.64394 -0.00005 0.00000 -0.00014 -0.00014 2.64380 R28 2.66153 0.00001 0.00000 0.00006 0.00006 2.66159 R29 2.62741 0.00000 0.00000 0.00005 0.00005 2.62746 R30 2.04888 0.00000 0.00000 0.00001 0.00001 2.04889 R31 2.63481 -0.00001 0.00000 -0.00006 -0.00006 2.63476 R32 2.04230 0.00000 0.00000 0.00001 0.00001 2.04231 R33 2.64970 0.00003 0.00000 0.00010 0.00010 2.64980 R34 2.56814 0.00005 0.00000 0.00014 0.00014 2.56828 R35 2.60355 -0.00002 0.00000 -0.00007 -0.00007 2.60348 R36 2.04629 -0.00000 0.00000 -0.00001 -0.00001 2.04628 R37 2.04637 -0.00001 0.00000 -0.00003 -0.00003 2.04634 R38 2.68738 0.00002 0.00000 0.00006 0.00006 2.68744 R39 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R40 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06697 R41 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06697 A1 1.84690 0.00001 0.00000 0.00004 0.00004 1.84694 A2 1.94187 -0.00000 0.00000 -0.00003 -0.00003 1.94185 A3 1.94187 -0.00000 0.00000 -0.00003 -0.00003 1.94185 A4 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A5 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A6 1.91256 0.00000 0.00000 0.00001 0.00001 1.91257 A7 2.06880 0.00000 0.00000 -0.00003 -0.00003 2.06877 A8 2.17771 -0.00001 0.00000 -0.00001 -0.00001 2.17770 A9 2.01981 0.00001 0.00000 -0.00002 -0.00002 2.01979 A10 2.08567 -0.00000 0.00000 0.00003 0.00003 2.08570 A11 2.08394 -0.00000 0.00000 -0.00002 -0.00002 2.08392 A12 2.11494 0.00000 0.00000 0.00004 0.00004 2.11498 A13 2.08430 -0.00000 0.00000 -0.00002 -0.00002 2.08429 A14 2.13149 -0.00001 0.00000 -0.00003 -0.00003 2.13146 A15 2.07575 -0.00000 0.00000 -0.00002 -0.00002 2.07572 A16 2.07595 0.00001 0.00000 0.00005 0.00005 2.07600 A17 2.04678 0.00003 0.00000 0.00010 0.00010 2.04688 A18 2.07815 -0.00002 0.00000 -0.00005 -0.00005 2.07810 A19 2.15826 -0.00001 0.00000 -0.00005 -0.00005 2.15821 A20 2.11812 -0.00001 0.00000 -0.00007 -0.00007 2.11805 A21 2.09251 0.00000 0.00000 -0.00001 -0.00001 2.09250 A22 2.07256 0.00001 0.00000 0.00008 0.00008 2.07264 A23 2.10037 -0.00000 0.00000 -0.00001 -0.00001 2.10035 A24 2.06768 0.00000 0.00000 -0.00003 -0.00003 2.06765 A25 2.11514 0.00000 0.00000 0.00004 0.00004 2.11518 A26 2.23950 -0.00001 0.00000 -0.00001 -0.00001 2.23949 A27 2.02403 -0.00000 0.00000 -0.00002 -0.00002 2.02402 A28 2.01965 0.00001 0.00000 0.00003 0.00003 2.01968 A29 2.11470 -0.00000 0.00000 -0.00000 -0.00000 2.11469 A30 2.12218 0.00001 0.00000 0.00005 0.00005 2.12223 A31 2.04631 -0.00001 0.00000 -0.00005 -0.00005 2.04626 A32 2.01986 -0.00001 0.00000 -0.00006 -0.00006 2.01980 A33 2.13166 0.00001 0.00000 0.00003 0.00003 2.13169 A34 2.13166 0.00001 0.00000 0.00003 0.00003 2.13169 A35 2.11470 -0.00000 0.00000 -0.00000 -0.00000 2.11469 A36 2.04631 -0.00001 0.00000 -0.00005 -0.00005 2.04626 A37 2.12218 0.00001 0.00000 0.00005 0.00005 2.12223 A38 2.23950 -0.00001 0.00000 -0.00001 -0.00001 2.23949 A39 2.01965 0.00001 0.00000 0.00003 0.00003 2.01968 A40 2.02403 -0.00000 0.00000 -0.00002 -0.00002 2.02402 A41 2.07815 -0.00002 0.00000 -0.00005 -0.00005 2.07810 A42 2.15826 -0.00001 0.00000 -0.00005 -0.00005 2.15821 A43 2.04678 0.00003 0.00000 0.00010 0.00010 2.04688 A44 2.13149 -0.00001 0.00000 -0.00003 -0.00003 2.13146 A45 2.07595 0.00001 0.00000 0.00005 0.00005 2.07600 A46 2.07575 -0.00000 0.00000 -0.00002 -0.00002 2.07572 A47 2.08394 -0.00000 0.00000 -0.00002 -0.00002 2.08392 A48 2.08430 -0.00000 0.00000 -0.00002 -0.00002 2.08429 A49 2.11494 0.00000 0.00000 0.00004 0.00004 2.11498 A50 2.08567 -0.00000 0.00000 0.00003 0.00003 2.08570 A51 2.17771 -0.00001 0.00000 -0.00001 -0.00001 2.17770 A52 2.01981 0.00001 0.00000 -0.00002 -0.00002 2.01979 A53 2.10037 -0.00000 0.00000 -0.00001 -0.00001 2.10035 A54 2.06768 0.00000 0.00000 -0.00003 -0.00003 2.06765 A55 2.11514 0.00000 0.00000 0.00004 0.00004 2.11518 A56 2.11812 -0.00001 0.00000 -0.00007 -0.00007 2.11805 A57 2.09251 0.00000 0.00000 -0.00001 -0.00001 2.09250 A58 2.07256 0.00001 0.00000 0.00008 0.00008 2.07264 A59 2.06880 0.00000 0.00000 -0.00003 -0.00003 2.06877 A60 1.84690 0.00001 0.00000 0.00004 0.00004 1.84694 A61 1.94187 -0.00000 0.00000 -0.00003 -0.00003 1.94185 A62 1.94187 -0.00000 0.00000 -0.00003 -0.00003 1.94185 A63 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A64 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A65 1.91256 0.00000 0.00000 0.00001 0.00001 1.91257 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06901 0.00000 0.00000 0.00001 0.00001 -1.06899 D3 1.06901 -0.00000 0.00000 -0.00001 -0.00001 1.06899 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D48 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D49 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D55 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D62 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D63 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D64 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D65 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D68 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D72 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D73 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D74 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D77 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D78 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D79 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D80 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D81 -1.06901 0.00000 0.00000 0.00001 0.00001 -1.06899 D82 1.06901 -0.00000 0.00000 -0.00001 -0.00001 1.06899 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-3.204143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0 ! ! R2 R(1,38) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.359 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R9 R(4,37) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3991 -DE/DX = 0.0 ! ! R11 R(5,36) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4084 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4546 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3777 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0829 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3437 -DE/DX = 0.0 ! ! R18 R(11,35) 1.0873 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R20 R(12,34) 1.0846 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4803 -DE/DX = 0.0 ! ! R22 R(13,33) 1.2275 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3437 -DE/DX = 0.0 ! ! R24 R(14,32) 1.0846 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4546 -DE/DX = 0.0 ! ! R26 R(15,31) 1.0873 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3991 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4084 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3904 -DE/DX = 0.0 ! ! R30 R(17,30) 1.0842 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3943 -DE/DX = 0.0 ! ! R32 R(18,29) 1.0807 -DE/DX = 0.0 ! ! R33 R(19,20) 1.4022 -DE/DX = 0.0 ! ! R34 R(19,24) 1.359 -DE/DX = 0.0001 ! ! R35 R(20,21) 1.3777 -DE/DX = 0.0 ! ! R36 R(20,23) 1.0828 -DE/DX = 0.0 ! ! R37 R(21,22) 1.0829 -DE/DX = 0.0 ! ! R38 R(24,25) 1.4221 -DE/DX = 0.0 ! ! R39 R(25,26) 1.0876 -DE/DX = 0.0 ! ! R40 R(25,27) 1.0938 -DE/DX = 0.0 ! ! R41 R(25,28) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,38) 105.8196 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.261 -DE/DX = 0.0 ! ! A3 A(2,1,40) 111.261 -DE/DX = 0.0 ! ! A4 A(38,1,39) 109.4161 -DE/DX = 0.0 ! ! A5 A(38,1,40) 109.4161 -DE/DX = 0.0 ! ! A6 A(39,1,40) 109.5816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5336 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7734 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.7266 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4009 -DE/DX = 0.0 ! ! A12 A(3,4,37) 121.1774 -DE/DX = 0.0 ! ! A13 A(5,4,37) 119.4217 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.1255 -DE/DX = 0.0 ! ! A15 A(4,5,36) 118.9314 -DE/DX = 0.0 ! ! A16 A(6,5,36) 118.943 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.2721 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.0689 -DE/DX = 0.0 ! ! A19 A(7,6,11) 123.659 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3594 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.8918 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7489 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.3422 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4691 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1887 -DE/DX = 0.0 ! ! A26 A(6,11,12) 128.314 -DE/DX = 0.0 ! ! A27 A(6,11,35) 115.9686 -DE/DX = 0.0 ! ! A28 A(12,11,35) 115.7174 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.1633 -DE/DX = 0.0 ! ! A30 A(11,12,34) 121.592 -DE/DX = 0.0 ! ! A31 A(13,12,34) 117.2447 -DE/DX = 0.0 ! ! A32 A(12,13,14) 115.7293 -DE/DX = 0.0 ! ! A33 A(12,13,33) 122.1353 -DE/DX = 0.0 ! ! A34 A(14,13,33) 122.1353 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.1633 -DE/DX = 0.0 ! ! A36 A(13,14,32) 117.2447 -DE/DX = 0.0 ! ! A37 A(15,14,32) 121.592 -DE/DX = 0.0 ! ! A38 A(14,15,16) 128.314 -DE/DX = 0.0 ! ! A39 A(14,15,31) 115.7174 -DE/DX = 0.0 ! ! A40 A(16,15,31) 115.9686 -DE/DX = 0.0 ! ! A41 A(15,16,17) 119.0689 -DE/DX = 0.0 ! ! A42 A(15,16,21) 123.659 -DE/DX = 0.0 ! ! A43 A(17,16,21) 117.2721 -DE/DX = 0.0 ! ! A44 A(16,17,18) 122.1255 -DE/DX = 0.0 ! ! A45 A(16,17,30) 118.943 -DE/DX = 0.0 ! ! A46 A(18,17,30) 118.9314 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.4009 -DE/DX = 0.0 ! ! A48 A(17,18,29) 119.4217 -DE/DX = 0.0 ! ! A49 A(19,18,29) 121.1774 -DE/DX = 0.0 ! ! A50 A(18,19,20) 119.5 -DE/DX = 0.0 ! ! A51 A(18,19,24) 124.7734 -DE/DX = 0.0 ! ! A52 A(20,19,24) 115.7266 -DE/DX = 0.0 ! ! A53 A(19,20,21) 120.3422 -DE/DX = 0.0 ! ! A54 A(19,20,23) 118.4691 -DE/DX = 0.0 ! ! A55 A(21,20,23) 121.1887 -DE/DX = 0.0 ! ! A56 A(16,21,20) 121.3594 -DE/DX = 0.0 ! ! A57 A(16,21,22) 119.8918 -DE/DX = 0.0 ! ! A58 A(20,21,22) 118.7489 -DE/DX = 0.0 ! ! A59 A(19,24,25) 118.5336 -DE/DX = 0.0 ! ! A60 A(24,25,26) 105.8196 -DE/DX = 0.0 ! ! A61 A(24,25,27) 111.261 -DE/DX = 0.0 ! ! A62 A(24,25,28) 111.261 -DE/DX = 0.0 ! ! A63 A(26,25,27) 109.4161 -DE/DX = 0.0 ! ! A64 A(26,25,28) 109.4161 -DE/DX = 0.0 ! ! A65 A(27,25,28) 109.5816 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(39,1,2,3) -61.2496 -DE/DX = 0.0 ! ! D3 D(40,1,2,3) 61.2496 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,37) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,37) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,36) 180.0 -DE/DX = 0.0 ! ! D16 D(37,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(37,4,5,36) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -180.0 -DE/DX = 0.0 ! ! D20 D(36,5,6,7) -180.0 -DE/DX = 0.0 ! ! D21 D(36,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,35) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,35) 180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(6,11,12,34) 0.0 -DE/DX = 0.0 ! ! D36 D(35,11,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(35,11,12,34) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,33) 0.0 -DE/DX = 0.0 ! ! D40 D(34,12,13,14) 0.0 -DE/DX = 0.0 ! ! D41 D(34,12,13,33) 180.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,32) 0.0 -DE/DX = 0.0 ! ! D44 D(33,13,14,15) 0.0 -DE/DX = 0.0 ! ! D45 D(33,13,14,32) -180.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D47 D(13,14,15,31) 0.0 -DE/DX = 0.0 ! ! D48 D(32,14,15,16) 0.0 -DE/DX = 0.0 ! ! D49 D(32,14,15,31) 180.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -180.0 -DE/DX = 0.0 ! ! D51 D(14,15,16,21) 0.0 -DE/DX = 0.0 ! ! D52 D(31,15,16,17) 0.0 -DE/DX = 0.0 ! ! D53 D(31,15,16,21) 180.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) -180.0 -DE/DX = 0.0 ! ! D55 D(15,16,17,30) 0.0 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D57 D(21,16,17,30) 180.0 -DE/DX = 0.0 ! ! D58 D(15,16,21,20) -180.0 -DE/DX = 0.0 ! ! D59 D(15,16,21,22) 0.0 -DE/DX = 0.0 ! ! D60 D(17,16,21,20) 0.0 -DE/DX = 0.0 ! ! D61 D(17,16,21,22) -180.0 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D63 D(16,17,18,29) 180.0 -DE/DX = 0.0 ! ! D64 D(30,17,18,19) -180.0 -DE/DX = 0.0 ! ! D65 D(30,17,18,29) 0.0 -DE/DX = 0.0 ! ! D66 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D67 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D68 D(29,18,19,20) -180.0 -DE/DX = 0.0 ! ! D69 D(29,18,19,24) 0.0 -DE/DX = 0.0 ! ! D70 D(18,19,20,21) 0.0 -DE/DX = 0.0 ! ! D71 D(18,19,20,23) -180.0 -DE/DX = 0.0 ! ! D72 D(24,19,20,21) -180.0 -DE/DX = 0.0 ! ! D73 D(24,19,20,23) 0.0 -DE/DX = 0.0 ! ! D74 D(18,19,24,25) 0.0 -DE/DX = 0.0 ! ! D75 D(20,19,24,25) 180.0 -DE/DX = 0.0 ! ! D76 D(19,20,21,16) 0.0 -DE/DX = 0.0 ! ! D77 D(19,20,21,22) 180.0 -DE/DX = 0.0 ! ! D78 D(23,20,21,16) 180.0 -DE/DX = 0.0 ! ! D79 D(23,20,21,22) 0.0 -DE/DX = 0.0 ! ! D80 D(19,24,25,26) 180.0 -DE/DX = 0.0 ! ! D81 D(19,24,25,27) -61.2496 -DE/DX = 0.0 ! ! D82 D(19,24,25,28) 61.2496 -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 0.626612D+00 0.159269D+01 0.531264D+01 x -0.542662D+00 -0.137931D+01 -0.460088D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.313306D+00 0.796345D+00 0.265632D+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 0.318684D+03 0.472242D+02 0.525440D+02 aniso 0.427832D+03 0.633981D+02 0.705399D+02 xx 0.318562D+03 0.472061D+02 0.525238D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.132103D+03 0.195756D+02 0.217808D+02 zx 0.161796D+03 0.239757D+02 0.266765D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.505388D+03 0.748908D+02 0.833272D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.20005995 -0.00000000 -0.64174529 8 2.42363439 -0.00000003 0.86746132 6 4.70571567 -0.00000007 -0.31043335 6 5.04839257 -0.00000008 -2.92286908 6 7.48572099 -0.00000011 -3.90405247 6 9.62616230 -0.00000015 -2.35198354 6 9.22475233 -0.00000014 0.27909905 6 6.82261396 -0.00000010 1.28319354 1 6.52001923 -0.00000010 3.30698418 1 10.82478677 -0.00000017 1.55484506 6 12.11768283 -0.00000019 -3.51298214 6 14.38615083 -0.00000022 -2.37199159 6 16.75500740 -0.00000026 -3.86000888 6 19.12386396 -0.00000029 -2.37199159 6 21.39233196 -0.00000033 -3.51298214 6 23.88385250 -0.00000037 -2.35198354 6 26.02429380 -0.00000040 -3.90405247 6 28.46162222 -0.00000044 -2.92286908 6 28.80429913 -0.00000045 -0.31043335 6 26.68740083 -0.00000041 1.28319354 6 24.28526247 -0.00000038 0.27909905 1 22.68522803 -0.00000035 1.55484506 1 26.98999556 -0.00000042 3.30698418 8 31.08638040 -0.00000048 0.86746132 6 33.30995485 -0.00000052 -0.64174529 1 34.88404903 -0.00000054 0.67975263 1 33.40978499 -1.68883239 -1.82930249 1 33.40978504 1.68883136 -1.82930249 1 30.05660479 -0.00000046 -4.19841951 1 25.77447523 -0.00000040 -5.93764913 1 21.35704758 -0.00000033 -5.56734158 1 18.94913297 -0.00000029 -0.32991584 8 16.75500740 -0.00000026 -6.17971104 1 14.56088183 -0.00000022 -0.32991584 1 12.15296722 -0.00000019 -5.56734158 1 7.73553956 -0.00000012 -5.93764913 1 3.45341001 -0.00000005 -4.19841951 1 -1.37403424 0.00000002 0.67975263 1 0.10022981 1.68883187 -1.82930249 1 0.10022976 -1.68883187 -1.82930249 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.626612D+00 0.159269D+01 0.531264D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.626612D+00 0.159269D+01 0.531264D+01 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 0.318684D+03 0.472242D+02 0.525440D+02 aniso 0.427832D+03 0.633981D+02 0.705399D+02 xx 0.598801D+03 0.887331D+02 0.987289D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.132103D+03 0.195756D+02 0.217808D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.225150D+03 0.333637D+02 0.371222D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C19H18O3\ESSELMAN\15-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C19H18O3 double-aldol condensation product\\0,1\C,0.347 0331969,-0.0000000086,-0.0781148368\O,0.2437250819,0.0000000183,1.3402 257519\C,1.3873444243,0.0000000018,2.074402519\C,2.6752422453,-0.00000 00402,1.5402240785\C,3.7697891882,-0.0000000533,2.3975952145\C,3.62484 20105,-0.0000000258,3.7891783515\C,2.3128585884,0.0000000164,4.3013743 006\C,1.2171228158,0.00000003,3.4661921089\H,0.2095950827,0.0000000625 ,3.8629906671\H,2.151559431,0.0000000389,5.3721873903\C,4.8161334475,- 0.0000000418,4.6238076429\C,4.893450044,-0.0000000208,5.965296317\C,6. 2021524136,-0.0000000422,6.6571856344\C,6.1469949543,-0.0000000154,8.1 364997913\C,7.2700999267,-0.0000000314,8.874202265\C,7.3972643774,-0.0 000000098,10.3232055584\C,8.6748843143,-0.0000000325,10.8934691889\C,8 .8701160271,-0.0000000139,12.270060215\C,7.763555017,0.0000000288,13.1 183232252\C,6.4731190711,0.0000000523,12.5698446676\C,6.2976979626,0.0 000000333,11.2033185568\H,5.2896970456,0.0000000522,10.8076011799\H,5. 625717573,0.0000000854,13.2439900004\O,7.827561077,0.0000000505,14.475 8150116\C,9.1075341155,0.0000000285,15.0955178539\H,8.9184042342,0.000 0000517,16.1665484568\H,9.6781828067,-0.8936913306,14.8270540255\H,9.6 781828522,0.8936913494,14.8270539948\H,9.8766906476,-0.0000000328,12.6 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I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 6 hours 12 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 23 minutes 21.7 seconds. File lengths (MBytes): RWF= 950 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:25:37 2026.