Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133848/Gau-95118.inp" -scrdir="/scratch/webmo-1704971/133848/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 95119. 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 22-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C22H18O4 terphenyl derivative ----------------------------- 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 C 4 B8 5 A7 6 D6 0 C 9 B9 4 A8 5 D7 0 O 10 B10 9 A9 4 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 O 10 B15 9 A14 4 D13 0 C 8 B16 9 A15 4 D14 0 C 17 B17 8 A16 9 D15 0 C 18 B18 17 A17 8 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 18 A20 19 D19 0 H 22 B22 17 A21 18 D20 0 H 21 B23 22 A22 17 D21 0 H 20 B24 21 A23 22 D22 0 H 19 B25 20 A24 21 D23 0 H 18 B26 17 A25 22 D24 0 H 7 B27 6 A26 5 D25 0 H 6 B28 7 A27 8 D26 0 C 5 B29 6 A28 7 D27 0 C 30 B30 5 A29 6 D28 0 C 31 B31 30 A30 5 D29 0 C 32 B32 31 A31 30 D30 0 C 33 B33 32 A32 31 D31 0 C 30 B34 31 A33 32 D32 0 H 35 B35 30 A34 31 D33 0 H 34 B36 35 A35 30 D34 0 H 33 B37 34 A36 35 D35 0 H 32 B38 33 A37 34 D36 0 H 31 B39 30 A38 35 D37 0 O 3 B40 4 A39 5 D38 0 H 1 B41 2 A40 3 D39 0 H 1 B42 2 A41 3 D40 0 H 1 B43 2 A42 3 D41 0 Variables: B1 1.5 B2 1.5 B3 1.54 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.54 B10 1.5 B11 1.5 B12 1.09 B13 1.09 B14 1.09 B15 1.275 B16 1.54 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.4245 B21 1.4245 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 1.54 B30 1.4245 B31 1.4245 B32 1.4245 B33 1.4245 B34 1.4245 B35 1.09 B36 1.09 B37 1.09 B38 1.09 B39 1.09 B40 1.275 B41 1.09 B42 1.09 B43 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. A33 120. A34 120. A35 120. A36 120. A37 120. A38 120. A39 120. A40 109.47122 A41 109.47122 A42 109.47122 D1 180. D2 -180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 0. D9 -180. D10 180. D11 -60. D12 60. D13 -180. D14 -180. D15 -150.78625 D16 -180. D17 0. D18 0. D19 0. D20 -180. D21 -180. D22 -180. D23 -180. D24 180. D25 180. D26 180. D27 -180. D28 79.34504 D29 -180. D30 0. D31 0. D32 0. D33 180. D34 180. D35 180. D36 180. D37 180. D38 0. D39 -180. D40 -60. D41 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(1,42) 1.09 estimate D2E/DX2 ! ! R3 R(1,43) 1.09 estimate D2E/DX2 ! ! R4 R(1,44) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,41) 1.275 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.4245 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,30) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,29) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,28) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.4245 estimate D2E/DX2 ! ! R17 R(8,17) 1.54 estimate D2E/DX2 ! ! R18 R(9,10) 1.54 estimate D2E/DX2 ! ! R19 R(10,11) 1.5 estimate D2E/DX2 ! ! R20 R(10,16) 1.275 estimate D2E/DX2 ! ! R21 R(11,12) 1.5 estimate D2E/DX2 ! ! R22 R(12,13) 1.09 estimate D2E/DX2 ! ! R23 R(12,14) 1.09 estimate D2E/DX2 ! ! R24 R(12,15) 1.09 estimate D2E/DX2 ! ! R25 R(17,18) 1.4245 estimate D2E/DX2 ! ! R26 R(17,22) 1.4245 estimate D2E/DX2 ! ! R27 R(18,19) 1.4245 estimate D2E/DX2 ! ! R28 R(18,27) 1.09 estimate D2E/DX2 ! ! R29 R(19,20) 1.4245 estimate D2E/DX2 ! ! R30 R(19,26) 1.09 estimate D2E/DX2 ! ! R31 R(20,21) 1.4245 estimate D2E/DX2 ! ! R32 R(20,25) 1.09 estimate D2E/DX2 ! ! R33 R(21,22) 1.4245 estimate D2E/DX2 ! ! R34 R(21,24) 1.09 estimate D2E/DX2 ! ! R35 R(22,23) 1.09 estimate D2E/DX2 ! ! R36 R(30,31) 1.4245 estimate D2E/DX2 ! ! R37 R(30,35) 1.4245 estimate D2E/DX2 ! ! R38 R(31,32) 1.4245 estimate D2E/DX2 ! ! R39 R(31,40) 1.09 estimate D2E/DX2 ! ! R40 R(32,33) 1.4245 estimate D2E/DX2 ! ! R41 R(32,39) 1.09 estimate D2E/DX2 ! ! R42 R(33,34) 1.4245 estimate D2E/DX2 ! ! R43 R(33,38) 1.09 estimate D2E/DX2 ! ! R44 R(34,35) 1.4245 estimate D2E/DX2 ! ! R45 R(34,37) 1.09 estimate D2E/DX2 ! ! R46 R(35,36) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,42) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,43) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,44) 109.4712 estimate D2E/DX2 ! ! A4 A(42,1,43) 109.4712 estimate D2E/DX2 ! ! A5 A(42,1,44) 109.4712 estimate D2E/DX2 ! ! A6 A(43,1,44) 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(2,3,41) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,41) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,30) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,30) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,29) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,29) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,28) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,28) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A24 A(7,8,17) 120.0 estimate D2E/DX2 ! ! A25 A(9,8,17) 120.0 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A27 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A29 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A30 A(9,10,16) 120.0 estimate D2E/DX2 ! ! A31 A(11,10,16) 120.0 estimate D2E/DX2 ! ! A32 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A33 A(11,12,13) 109.4712 estimate D2E/DX2 ! ! A34 A(11,12,14) 109.4712 estimate D2E/DX2 ! ! A35 A(11,12,15) 109.4712 estimate D2E/DX2 ! ! A36 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A37 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A38 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A39 A(8,17,18) 120.0 estimate D2E/DX2 ! ! A40 A(8,17,22) 120.0 estimate D2E/DX2 ! ! A41 A(18,17,22) 120.0 estimate D2E/DX2 ! ! A42 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A43 A(17,18,27) 120.0 estimate D2E/DX2 ! ! A44 A(19,18,27) 120.0 estimate D2E/DX2 ! ! A45 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A46 A(18,19,26) 120.0 estimate D2E/DX2 ! ! A47 A(20,19,26) 120.0 estimate D2E/DX2 ! ! A48 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A49 A(19,20,25) 120.0 estimate D2E/DX2 ! ! A50 A(21,20,25) 120.0 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.0 estimate D2E/DX2 ! ! A52 A(20,21,24) 120.0 estimate D2E/DX2 ! ! A53 A(22,21,24) 120.0 estimate D2E/DX2 ! ! A54 A(17,22,21) 120.0 estimate D2E/DX2 ! ! A55 A(17,22,23) 120.0 estimate D2E/DX2 ! ! A56 A(21,22,23) 120.0 estimate D2E/DX2 ! ! A57 A(5,30,31) 120.0 estimate D2E/DX2 ! ! A58 A(5,30,35) 120.0 estimate D2E/DX2 ! ! A59 A(31,30,35) 120.0 estimate D2E/DX2 ! ! A60 A(30,31,32) 120.0 estimate D2E/DX2 ! ! A61 A(30,31,40) 120.0 estimate D2E/DX2 ! ! A62 A(32,31,40) 120.0 estimate D2E/DX2 ! ! A63 A(31,32,33) 120.0 estimate D2E/DX2 ! ! A64 A(31,32,39) 120.0 estimate D2E/DX2 ! ! A65 A(33,32,39) 120.0 estimate D2E/DX2 ! ! A66 A(32,33,34) 120.0 estimate D2E/DX2 ! ! A67 A(32,33,38) 120.0 estimate D2E/DX2 ! ! A68 A(34,33,38) 120.0 estimate D2E/DX2 ! ! A69 A(33,34,35) 120.0 estimate D2E/DX2 ! ! A70 A(33,34,37) 120.0 estimate D2E/DX2 ! ! A71 A(35,34,37) 120.0 estimate D2E/DX2 ! ! A72 A(30,35,34) 120.0 estimate D2E/DX2 ! ! A73 A(30,35,36) 120.0 estimate D2E/DX2 ! ! A74 A(34,35,36) 120.0 estimate D2E/DX2 ! ! D1 D(42,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(43,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(44,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,41) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D8 D(41,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(41,3,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,30) 0.0 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(9,4,5,30) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,29) -180.0 estimate D2E/DX2 ! ! D20 D(30,5,6,7) -180.0 estimate D2E/DX2 ! ! D21 D(30,5,6,29) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,30,31) -100.655 estimate D2E/DX2 ! ! D23 D(4,5,30,35) 79.345 estimate D2E/DX2 ! ! D24 D(6,5,30,31) 79.345 estimate D2E/DX2 ! ! D25 D(6,5,30,35) -100.655 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,28) 180.0 estimate D2E/DX2 ! ! D28 D(29,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(29,6,7,28) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,17) 180.0 estimate D2E/DX2 ! ! D32 D(28,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(28,7,8,17) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -180.0 estimate D2E/DX2 ! ! D36 D(17,8,9,4) 180.0 estimate D2E/DX2 ! ! D37 D(17,8,9,10) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,17,18) 29.2137 estimate D2E/DX2 ! ! D39 D(7,8,17,22) -150.7863 estimate D2E/DX2 ! ! D40 D(9,8,17,18) -150.7863 estimate D2E/DX2 ! ! D41 D(9,8,17,22) 29.2138 estimate D2E/DX2 ! ! D42 D(4,9,10,11) 0.0 estimate D2E/DX2 ! ! D43 D(4,9,10,16) -180.0 estimate D2E/DX2 ! ! D44 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D45 D(8,9,10,16) 0.0 estimate D2E/DX2 ! ! D46 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D47 D(16,10,11,12) 0.0 estimate D2E/DX2 ! ! D48 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D49 D(10,11,12,14) -60.0 estimate D2E/DX2 ! ! D50 D(10,11,12,15) 60.0 estimate D2E/DX2 ! ! D51 D(8,17,18,19) -180.0 estimate D2E/DX2 ! ! D52 D(8,17,18,27) 0.0 estimate D2E/DX2 ! ! D53 D(22,17,18,19) 0.0 estimate D2E/DX2 ! ! D54 D(22,17,18,27) 180.0 estimate D2E/DX2 ! ! D55 D(8,17,22,21) 180.0 estimate D2E/DX2 ! ! D56 D(8,17,22,23) 0.0 estimate D2E/DX2 ! ! D57 D(18,17,22,21) 0.0 estimate D2E/DX2 ! ! D58 D(18,17,22,23) 180.0 estimate D2E/DX2 ! ! D59 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D60 D(17,18,19,26) 180.0 estimate D2E/DX2 ! ! D61 D(27,18,19,20) 180.0 estimate D2E/DX2 ! ! D62 D(27,18,19,26) 0.0 estimate D2E/DX2 ! ! D63 D(18,19,20,21) 0.0 estimate D2E/DX2 ! ! D64 D(18,19,20,25) 180.0 estimate D2E/DX2 ! ! D65 D(26,19,20,21) 180.0 estimate D2E/DX2 ! ! D66 D(26,19,20,25) 0.0 estimate D2E/DX2 ! ! D67 D(19,20,21,22) 0.0 estimate D2E/DX2 ! ! D68 D(19,20,21,24) 180.0 estimate D2E/DX2 ! ! D69 D(25,20,21,22) -180.0 estimate D2E/DX2 ! ! D70 D(25,20,21,24) 0.0 estimate D2E/DX2 ! ! D71 D(20,21,22,17) 0.0 estimate D2E/DX2 ! ! D72 D(20,21,22,23) 180.0 estimate D2E/DX2 ! ! D73 D(24,21,22,17) 180.0 estimate D2E/DX2 ! ! D74 D(24,21,22,23) 0.0 estimate D2E/DX2 ! ! D75 D(5,30,31,32) -180.0 estimate D2E/DX2 ! ! D76 D(5,30,31,40) 0.0 estimate D2E/DX2 ! ! D77 D(35,30,31,32) 0.0 estimate D2E/DX2 ! ! D78 D(35,30,31,40) 180.0 estimate D2E/DX2 ! ! D79 D(5,30,35,34) 180.0 estimate D2E/DX2 ! ! D80 D(5,30,35,36) 0.0 estimate D2E/DX2 ! ! D81 D(31,30,35,34) 0.0 estimate D2E/DX2 ! ! D82 D(31,30,35,36) 180.0 estimate D2E/DX2 ! ! D83 D(30,31,32,33) 0.0 estimate D2E/DX2 ! ! D84 D(30,31,32,39) 180.0 estimate D2E/DX2 ! ! D85 D(40,31,32,33) 180.0 estimate D2E/DX2 ! ! D86 D(40,31,32,39) 0.0 estimate D2E/DX2 ! ! D87 D(31,32,33,34) 0.0 estimate D2E/DX2 ! ! D88 D(31,32,33,38) 180.0 estimate D2E/DX2 ! ! D89 D(39,32,33,34) 180.0 estimate D2E/DX2 ! ! D90 D(39,32,33,38) 0.0 estimate D2E/DX2 ! ! D91 D(32,33,34,35) 0.0 estimate D2E/DX2 ! ! D92 D(32,33,34,37) -180.0 estimate D2E/DX2 ! ! D93 D(38,33,34,35) 180.0 estimate D2E/DX2 ! ! D94 D(38,33,34,37) 0.0 estimate D2E/DX2 ! ! D95 D(33,34,35,30) 0.0 estimate D2E/DX2 ! ! D96 D(33,34,35,36) 180.0 estimate D2E/DX2 ! ! D97 D(37,34,35,30) 180.0 estimate D2E/DX2 ! ! D98 D(37,34,35,36) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 228 maximum allowed number of steps= 264. 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 1.299038 0.000000 3.790000 5 6 0 2.532691 0.000000 4.502250 6 6 0 2.532691 0.000000 5.926750 7 6 0 1.299038 0.000000 6.639000 8 6 0 0.065385 0.000000 5.926750 9 6 0 0.065385 0.000000 4.502250 10 6 0 -1.268294 -0.000000 3.732250 11 8 0 -1.268294 -0.000000 2.232250 12 6 0 -2.567332 -0.000000 1.482250 13 1 0 -2.368157 -0.000000 0.410602 14 1 0 -3.138904 -0.889981 1.745574 15 1 0 -3.138904 0.889981 1.745574 16 8 0 -2.372477 -0.000000 4.369750 17 6 0 -1.268294 0.000000 6.696750 18 6 0 -1.346751 0.602108 7.985358 19 6 0 -2.580405 0.602108 8.697608 20 6 0 -3.735601 -0.000000 8.121250 21 6 0 -3.657143 -0.602108 6.832642 22 6 0 -2.423490 -0.602108 6.120392 23 1 0 -2.363456 -1.062830 5.134374 24 1 0 -4.541077 -1.062830 6.391624 25 1 0 -4.679568 -0.000000 8.666250 26 1 0 -2.640439 1.062830 9.683626 27 1 0 -0.462818 1.062830 8.426376 28 1 0 1.299038 0.000000 7.729000 29 1 0 3.476659 0.000000 6.471750 30 6 0 3.866370 0.000000 3.732250 31 6 0 4.597245 -1.212383 3.573661 32 6 0 5.830898 -1.212383 2.861411 33 6 0 6.333677 0.000000 2.307750 34 6 0 5.602803 1.212383 2.466339 35 6 0 4.369149 1.212383 3.178589 36 1 0 3.809898 2.140075 3.299938 37 1 0 5.987519 2.140075 2.042688 38 1 0 7.277645 0.000000 1.762750 39 1 0 6.390149 -2.140075 2.740062 40 1 0 4.212528 -2.140075 3.997312 41 8 0 2.403220 0.000000 1.612500 42 1 0 -1.027662 0.000000 -0.363333 43 1 0 0.513831 0.889981 -0.363333 44 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 4.006445 2.632793 1.540000 0.000000 5 C 5.165731 3.927853 2.567982 1.424500 0.000000 6 C 6.445222 5.100063 3.878194 2.467306 1.424500 7 C 6.764896 5.300643 4.389000 2.849000 2.467306 8 C 5.927111 4.427233 3.878194 2.467306 2.849000 9 C 4.502725 3.002962 2.567982 1.424500 2.467306 10 C 3.941860 2.567394 2.964500 2.567982 3.878194 11 O 2.567394 1.464500 2.567394 3.002962 4.427233 12 C 2.964500 2.567394 3.941860 4.502725 5.927111 13 H 2.403490 2.606714 4.102646 4.986848 6.384348 14 H 3.700245 3.271863 4.554321 4.966596 6.368541 15 H 3.700245 3.271863 4.554321 4.966596 6.368541 16 O 4.972259 3.723454 4.239500 3.717006 4.906957 17 C 6.815793 5.349279 5.134665 3.878194 4.389000 18 C 8.120481 6.651026 6.344846 4.996375 5.248300 19 C 9.092272 7.669849 7.548792 6.284682 6.641334 20 C 8.939207 7.602346 7.734285 6.641334 7.238000 21 C 7.773174 6.494174 6.776937 5.846703 6.641334 22 C 6.610222 5.252034 5.403673 4.432886 5.248300 23 H 5.751289 4.463654 4.781536 4.043614 5.049896 24 H 7.912259 6.758622 7.238066 6.481126 7.398482 25 H 9.848972 8.558826 8.769949 7.715021 8.328000 26 H 10.093272 8.664483 8.479851 7.168257 7.398482 27 H 8.505740 7.022713 6.510097 5.072448 5.049896 28 H 7.837407 6.363014 5.479000 3.939000 3.454536 29 H 7.346476 6.066750 4.750285 3.454536 2.184034 30 C 5.373873 4.464500 2.964500 2.567982 1.540000 31 C 5.947738 5.186965 3.755012 3.520631 2.567982 32 C 6.607338 6.109229 4.730904 4.782249 3.878194 33 C 6.741007 6.384976 5.034970 5.248300 4.389000 34 C 6.240520 5.813354 4.476501 4.663083 3.878194 35 C 5.537397 4.834977 3.428955 3.356975 2.567982 36 H 5.475841 4.725994 3.462183 3.335341 2.767081 37 H 6.678539 6.381600 5.157980 5.441955 4.750285 38 H 7.488084 7.282386 5.998429 6.312961 5.479000 39 H 7.274742 6.852130 5.544321 5.621539 4.750285 40 H 6.189008 5.344332 4.015152 3.620956 2.767081 41 O 2.894067 2.405852 1.275000 2.441460 2.892649 42 H 1.090000 2.127933 3.499006 4.760642 6.029097 43 H 1.090000 2.127933 2.870214 4.319583 5.342449 44 H 1.090000 2.127933 2.870214 4.319583 5.342449 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 4.389000 3.878194 2.567982 1.540000 0.000000 11 O 5.300643 5.100063 3.927853 2.632793 1.500000 12 C 6.764896 6.445222 5.165731 4.006445 2.598076 13 H 7.378767 7.227812 6.029097 4.760642 3.499006 14 H 7.102203 6.665809 5.342449 4.319583 2.870214 15 H 7.102203 6.665809 5.342449 4.319583 2.870214 16 O 5.146350 4.316192 2.892649 2.441460 1.275000 17 C 3.878194 2.567982 1.540000 2.567982 2.964500 18 C 4.432886 3.029095 2.567982 3.806403 4.296233 19 C 5.846703 4.432886 3.878194 4.996375 5.170972 20 C 6.641334 5.248300 4.389000 5.248300 5.034970 21 C 6.284682 4.996375 3.878194 4.432886 3.959996 22 C 4.996375 3.806403 2.567982 3.029095 2.720337 23 H 5.072448 4.099679 2.767081 2.725519 2.072423 24 H 7.168257 5.941191 4.750285 5.091054 4.348906 25 H 7.715021 6.312961 5.479000 6.312961 5.998429 26 H 6.481126 5.091054 4.750285 5.941191 6.199295 27 H 4.043614 2.725519 2.767081 4.099679 4.879879 28 H 2.184034 1.090000 2.184034 3.454536 4.750285 29 H 1.090000 2.184034 3.454536 3.939000 5.479000 30 C 2.567982 3.878194 4.389000 3.878194 5.134665 31 C 3.356975 4.663083 5.248300 4.782249 5.991625 32 C 4.663083 6.023106 6.641334 6.115829 7.254430 33 C 5.248300 6.641334 7.238000 6.641334 7.734285 34 C 4.782249 6.115829 6.641334 6.023106 7.091148 35 C 3.520631 4.782249 5.248300 4.663083 5.792856 36 H 3.620956 4.694005 5.049896 4.477372 5.527645 37 H 5.621539 6.905640 7.398482 6.760255 7.751218 38 H 6.312961 7.715021 8.328000 7.715021 8.769949 39 H 5.441955 6.760255 7.398482 6.905640 8.013495 40 H 3.335341 4.477372 5.049896 4.694005 5.889787 41 O 4.316192 5.146350 4.906957 3.717006 4.239500 42 H 7.227812 7.378767 6.384348 4.986848 4.102646 43 H 6.665809 7.102203 6.368541 4.966596 4.554321 44 H 6.665809 7.102203 6.368541 4.966596 4.554321 11 12 13 14 15 11 O 0.000000 12 C 1.500000 0.000000 13 H 2.127933 1.090000 0.000000 14 H 2.127933 1.090000 1.779963 0.000000 15 H 2.127933 1.090000 1.779963 1.779963 0.000000 16 O 2.405852 2.894067 3.959150 2.875026 2.875026 17 C 4.464500 5.373873 6.381642 5.367065 5.367065 18 C 5.785062 6.644002 7.666990 6.661310 6.498429 19 C 6.624577 7.240449 8.311561 7.132253 6.980370 20 C 6.384976 6.741007 7.830964 6.465088 6.465088 21 C 5.218500 5.493352 6.577736 5.121494 5.326647 22 C 4.100568 4.679272 5.741716 4.442265 4.677305 23 H 3.278919 3.809092 4.841864 3.480684 3.987324 24 H 5.398250 5.396965 6.451652 4.856104 5.231189 25 H 7.282386 7.488084 8.573118 7.145731 7.145731 26 H 7.650843 8.270279 9.337704 8.189909 7.955565 27 H 6.336055 7.333449 8.307380 7.457079 7.198919 28 H 6.066750 7.346476 8.185797 7.502585 7.502585 29 H 6.363014 7.837407 8.420178 8.178904 8.178904 30 C 5.349279 6.815793 7.064183 7.335722 7.335722 31 C 6.137899 7.561418 7.745427 7.955742 8.222520 32 C 7.229401 8.596641 8.642965 9.044688 9.280214 33 C 7.602346 8.939207 8.906239 9.530891 9.530891 34 C 6.981163 8.318017 8.320584 9.019804 8.777293 35 C 5.843475 7.243081 7.383964 7.927441 7.650381 36 H 5.613192 6.967997 7.148185 7.738420 7.229428 37 H 7.567211 8.836260 8.778437 9.620869 9.216431 38 H 8.558826 9.848972 9.740113 10.454513 10.454513 39 H 7.968033 9.295078 9.312048 9.662018 10.048537 40 H 6.142864 7.541350 7.794218 7.789519 8.264086 41 O 3.723454 4.972259 4.920427 5.614705 5.614705 42 H 2.606714 2.403490 1.547871 3.113984 3.113984 43 H 3.271863 3.700245 3.113984 4.578016 4.217815 44 H 3.271863 3.700245 3.113984 4.217815 4.578016 16 17 18 19 20 16 O 0.000000 17 C 2.575684 0.000000 18 C 3.806214 1.424500 0.000000 19 C 4.374485 2.467306 1.424500 0.000000 20 C 3.991473 2.849000 2.467306 1.424500 0.000000 21 C 2.842312 2.467306 2.849000 2.467306 1.424500 22 C 1.851995 1.424500 2.467306 2.849000 2.467306 23 H 1.309327 2.184034 3.454536 3.939000 3.454536 24 H 3.149668 3.454536 3.939000 3.454536 2.184034 25 H 4.876739 3.939000 3.454536 2.184034 1.090000 26 H 5.425743 3.454536 2.184034 1.090000 2.184034 27 H 4.607887 2.184034 1.090000 2.184034 3.454536 28 H 4.976402 2.767081 2.725519 4.043614 5.049896 29 H 6.215367 4.750285 5.091054 6.481126 7.398482 30 C 6.271333 5.929000 6.754858 8.159548 8.778000 31 C 7.119034 6.754858 7.621452 9.003658 9.570096 32 C 8.428541 8.159548 9.003658 10.397287 10.984246 33 C 8.947008 8.778000 9.570096 10.984246 11.627000 34 C 8.288421 8.159548 8.895410 10.303690 10.984246 35 C 6.952572 6.754858 7.493263 8.895410 9.570096 36 H 6.629192 6.473507 7.135093 8.505067 9.206494 37 H 8.937823 8.881838 9.564110 10.957309 11.664815 38 H 9.996064 9.868000 10.651929 12.067971 12.717000 39 H 9.166210 8.881838 9.741269 11.112279 11.664815 40 H 6.934040 6.473507 7.370866 8.703808 9.206494 41 O 5.514500 6.271333 7.418770 8.683191 8.947008 42 H 4.920427 7.064183 8.376455 9.212720 8.906239 43 H 5.614705 7.335722 8.558346 9.579030 9.530891 44 H 5.614705 7.335722 8.682669 9.690267 9.530891 21 22 23 24 25 21 C 0.000000 22 C 1.424500 0.000000 23 H 2.184034 1.090000 0.000000 24 H 1.090000 2.184034 2.514500 0.000000 25 H 2.184034 3.454536 4.355242 2.514500 0.000000 26 H 3.454536 3.939000 5.029000 4.355242 2.514500 27 H 3.939000 3.454536 4.355242 5.029000 4.355242 28 H 5.072448 4.099679 4.612543 6.084828 6.051626 29 H 7.168257 5.941191 6.084828 8.088270 8.446293 30 C 8.159548 6.754858 6.473507 8.881838 9.868000 31 C 8.895410 7.493263 7.135093 9.564110 10.651929 32 C 10.303690 8.895410 8.505067 10.957309 12.067971 33 C 10.984246 9.570096 9.206494 11.664815 12.717000 34 C 10.397287 9.003658 8.703808 11.112279 12.067971 35 C 9.003658 7.621452 7.370866 9.741269 10.651929 36 H 8.703808 7.370866 7.192639 9.463399 10.268801 37 H 11.112279 9.741269 9.463399 11.833139 12.737278 38 H 12.067971 10.651929 10.268801 12.737278 13.807000 39 H 10.957309 9.564110 9.138861 11.575235 12.737278 40 H 8.505067 7.135093 6.759951 9.138861 10.268801 41 O 8.021248 6.631799 6.021163 8.496641 9.996064 42 H 7.684970 6.659547 5.756626 7.687857 9.740113 43 H 8.450173 7.272749 6.505155 8.659966 10.454513 44 H 8.322377 7.123863 6.207531 8.438686 10.454513 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 H 4.524339 2.172574 0.000000 29 H 6.990325 4.524339 2.514500 0.000000 30 C 8.881838 6.473507 4.750285 2.767081 0.000000 31 C 9.741269 7.370866 5.441955 3.335341 1.424500 32 C 11.112279 8.703808 6.760255 4.477372 2.467306 33 C 11.664815 9.206494 7.398482 5.049896 2.849000 34 C 10.957309 8.505067 6.905640 4.694005 2.467306 35 C 9.564110 7.135093 5.621539 3.620956 1.424500 36 H 9.138861 6.759951 5.522765 3.840750 2.184034 37 H 11.575235 9.138861 7.674368 5.522765 3.454536 38 H 12.737278 10.268801 8.446293 6.051626 3.939000 39 H 11.833139 9.463399 7.442367 5.195559 3.454536 40 H 9.463399 7.192639 5.195559 3.353247 2.184034 41 O 9.576595 7.468111 6.215367 4.976402 2.575684 42 H 10.230936 8.871733 8.420178 8.185797 6.381642 43 H 10.531889 8.845491 8.178904 7.502585 5.367065 44 H 10.710008 9.056837 8.178904 7.502585 5.367065 31 32 33 34 35 31 C 0.000000 32 C 1.424500 0.000000 33 C 2.467306 1.424500 0.000000 34 C 2.849000 2.467306 1.424500 0.000000 35 C 2.467306 2.849000 2.467306 1.424500 0.000000 36 H 3.454536 3.939000 3.454536 2.184034 1.090000 37 H 3.939000 3.454536 2.184034 1.090000 2.184034 38 H 3.454536 2.184034 1.090000 2.184034 3.454536 39 H 2.184034 1.090000 2.184034 3.454536 3.939000 40 H 1.090000 2.184034 3.454536 3.939000 3.454536 41 O 3.182730 3.844298 3.991473 3.526505 2.790588 42 H 6.972042 7.675200 7.830964 7.310265 6.568155 43 H 6.049308 6.564306 6.465088 5.831691 5.245249 44 H 5.681385 6.226887 6.465088 6.190687 5.641687 36 37 38 39 40 36 H 0.000000 37 H 2.514500 0.000000 38 H 4.355242 2.514500 0.000000 39 H 5.029000 4.355242 2.514500 0.000000 40 H 4.355242 5.029000 4.355242 2.514500 0.000000 41 O 3.066938 4.196687 4.876739 4.663359 3.679789 42 H 6.434397 7.718913 8.573118 8.320751 7.145260 43 H 5.083931 6.108432 7.145731 7.303658 6.471231 44 H 5.784882 6.703092 7.145731 6.762020 5.853061 41 42 43 44 41 O 0.000000 42 H 3.959150 0.000000 43 H 2.875026 1.779963 0.000000 44 H 2.875026 1.779963 1.779963 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482250 3.932419 -0.079680 2 8 0 -0.732250 2.633647 -0.053364 3 6 0 -1.482250 1.334875 -0.027048 4 6 0 -0.712250 0.001470 -0.000030 5 6 0 -1.424500 -1.231930 0.024962 6 6 0 -0.712250 -2.465330 0.049953 7 6 0 0.712250 -2.465330 0.049953 8 6 0 1.424500 -1.231930 0.024962 9 6 0 0.712250 0.001470 -0.000030 10 6 0 1.482250 1.334875 -0.027048 11 8 0 0.732250 2.633647 -0.053364 12 6 0 1.482250 3.932419 -0.079680 13 1 0 0.773935 4.760735 -0.096463 14 1 0 2.108907 4.008176 0.808949 15 1 0 2.108907 3.972118 -0.970648 16 8 0 2.757250 1.334875 -0.027048 17 6 0 2.964500 -1.231930 0.024962 18 6 0 3.676750 -2.320645 -0.555210 19 6 0 5.101250 -2.320645 -0.555210 20 6 0 5.813500 -1.231930 0.024962 21 6 0 5.101250 -0.143215 0.605134 22 6 0 3.676750 -0.143215 0.605133 23 1 0 3.131750 0.689849 1.049070 24 1 0 5.646250 0.689849 1.049070 25 1 0 6.903500 -1.231930 0.024962 26 1 0 5.646250 -3.153709 -0.999147 27 1 0 3.131750 -3.153709 -0.999147 28 1 0 1.257250 -3.409104 0.069076 29 1 0 -1.257250 -3.409104 0.069076 30 6 0 -2.964500 -1.231930 0.024962 31 6 0 -3.676750 -1.435418 1.241717 32 6 0 -5.101250 -1.435418 1.241717 33 6 0 -5.813500 -1.231930 0.024962 34 6 0 -5.101250 -1.028442 -1.191793 35 6 0 -3.676750 -1.028442 -1.191793 36 1 0 -3.131750 -0.872737 -2.122831 37 1 0 -5.646250 -0.872737 -2.122831 38 1 0 -6.903500 -1.231930 0.024962 39 1 0 -5.646250 -1.591123 2.172754 40 1 0 -3.131750 -1.591123 2.172754 41 8 0 -2.757250 1.334875 -0.027048 42 1 0 -0.773935 4.760735 -0.096463 43 1 0 -2.108907 3.972118 -0.970648 44 1 0 -2.108907 4.008176 0.808949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3533794 0.1344426 0.1018557 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2222.6259638728 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 3.03D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1149.59540918 A.U. after 28 cycles NFock= 28 Conv=0.30D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20685 -19.20414 -19.16422 -19.14325 -10.33096 Alpha occ. eigenvalues -- -10.32535 -10.24986 -10.24795 -10.23744 -10.23524 Alpha occ. eigenvalues -- -10.22627 -10.22354 -10.21234 -10.20947 -10.20225 Alpha occ. eigenvalues -- -10.18916 -10.18849 -10.18841 -10.18824 -10.18782 Alpha occ. eigenvalues -- -10.18766 -10.18275 -10.18013 -10.17828 -10.17278 Alpha occ. eigenvalues -- -10.16991 -1.14043 -1.06694 -1.02336 -0.97386 Alpha occ. eigenvalues -- -0.87249 -0.83359 -0.82303 -0.78410 -0.77817 Alpha occ. eigenvalues -- -0.74627 -0.73287 -0.72822 -0.72799 -0.71456 Alpha occ. eigenvalues -- -0.69864 -0.65432 -0.64749 -0.62798 -0.59741 Alpha occ. eigenvalues -- -0.59283 -0.58654 -0.58150 -0.54967 -0.54447 Alpha occ. eigenvalues -- -0.52795 -0.52702 -0.50084 -0.49793 -0.48696 Alpha occ. eigenvalues -- -0.47193 -0.46838 -0.46587 -0.45768 -0.45193 Alpha occ. eigenvalues -- -0.44212 -0.43861 -0.43427 -0.42932 -0.42226 Alpha occ. eigenvalues -- -0.41709 -0.41036 -0.40861 -0.40444 -0.40213 Alpha occ. eigenvalues -- -0.38333 -0.37664 -0.37457 -0.36685 -0.35235 Alpha occ. eigenvalues -- -0.34561 -0.34324 -0.33775 -0.33358 -0.32868 Alpha occ. eigenvalues -- -0.31696 -0.29101 -0.28615 -0.27075 -0.26939 Alpha occ. eigenvalues -- -0.25286 -0.23598 -0.22638 -0.22077 -0.18722 Alpha occ. eigenvalues -- -0.11834 Alpha virt. eigenvalues -- -0.08267 -0.05730 -0.00201 0.00241 0.00520 Alpha virt. eigenvalues -- 0.02288 0.02776 0.03417 0.04564 0.08155 Alpha virt. eigenvalues -- 0.09268 0.09678 0.10390 0.11078 0.11676 Alpha virt. eigenvalues -- 0.12880 0.14343 0.14454 0.14584 0.14944 Alpha virt. eigenvalues -- 0.15156 0.15694 0.16019 0.16637 0.17181 Alpha virt. eigenvalues -- 0.17870 0.18399 0.18462 0.18697 0.19113 Alpha virt. eigenvalues -- 0.19433 0.20733 0.22592 0.24060 0.24601 Alpha virt. eigenvalues -- 0.25965 0.27225 0.28559 0.29037 0.29465 Alpha virt. eigenvalues -- 0.30087 0.30556 0.31077 0.32640 0.33690 Alpha virt. eigenvalues -- 0.33868 0.34279 0.37149 0.38004 0.40841 Alpha virt. eigenvalues -- 0.41099 0.45371 0.46229 0.46894 0.47339 Alpha virt. eigenvalues -- 0.48718 0.49233 0.51255 0.51645 0.52526 Alpha virt. eigenvalues -- 0.52625 0.53146 0.53433 0.53953 0.54334 Alpha virt. eigenvalues -- 0.54686 0.54837 0.55590 0.55741 0.56628 Alpha virt. eigenvalues -- 0.56793 0.57258 0.58039 0.58145 0.58325 Alpha virt. eigenvalues -- 0.58841 0.59203 0.59399 0.60788 0.61168 Alpha virt. eigenvalues -- 0.61597 0.61754 0.61934 0.62327 0.62747 Alpha virt. eigenvalues -- 0.63234 0.63378 0.63591 0.64150 0.64986 Alpha virt. eigenvalues -- 0.66390 0.67549 0.69268 0.69930 0.70705 Alpha virt. eigenvalues -- 0.71732 0.72164 0.74684 0.75262 0.77044 Alpha virt. eigenvalues -- 0.78393 0.79519 0.80433 0.81049 0.82012 Alpha virt. eigenvalues -- 0.82648 0.83579 0.83933 0.84490 0.84599 Alpha virt. eigenvalues -- 0.84697 0.85422 0.85477 0.85889 0.86255 Alpha virt. eigenvalues -- 0.86483 0.87390 0.87773 0.88579 0.88800 Alpha virt. eigenvalues -- 0.89307 0.89845 0.91547 0.92081 0.92519 Alpha virt. eigenvalues -- 0.93563 0.93813 0.94680 0.94942 0.95953 Alpha virt. eigenvalues -- 0.96326 0.97935 0.98084 0.98955 1.00374 Alpha virt. eigenvalues -- 1.00577 1.01972 1.03490 1.05146 1.05277 Alpha virt. eigenvalues -- 1.06634 1.07524 1.07717 1.10450 1.11274 Alpha virt. eigenvalues -- 1.12856 1.14401 1.14650 1.16074 1.16815 Alpha virt. eigenvalues -- 1.17588 1.17968 1.18897 1.19916 1.22154 Alpha virt. eigenvalues -- 1.23374 1.25418 1.25794 1.26510 1.27241 Alpha virt. eigenvalues -- 1.28980 1.30223 1.31569 1.33247 1.34363 Alpha virt. eigenvalues -- 1.36052 1.37213 1.37597 1.38082 1.39699 Alpha virt. eigenvalues -- 1.39792 1.40816 1.43812 1.44081 1.44770 Alpha virt. eigenvalues -- 1.45360 1.46614 1.47572 1.47744 1.48351 Alpha virt. eigenvalues -- 1.48595 1.49364 1.50527 1.51645 1.51830 Alpha virt. eigenvalues -- 1.52005 1.53148 1.53799 1.59579 1.62337 Alpha virt. eigenvalues -- 1.64204 1.65947 1.66755 1.69430 1.69982 Alpha virt. eigenvalues -- 1.72240 1.72782 1.75158 1.76625 1.76950 Alpha virt. eigenvalues -- 1.77930 1.78179 1.79410 1.80483 1.80538 Alpha virt. eigenvalues -- 1.81311 1.82160 1.82937 1.83850 1.84105 Alpha virt. eigenvalues -- 1.86118 1.86946 1.87647 1.89085 1.90481 Alpha virt. eigenvalues -- 1.92034 1.92582 1.92894 1.93024 1.93907 Alpha virt. eigenvalues -- 1.95477 1.97123 1.97577 1.97746 2.00735 Alpha virt. eigenvalues -- 2.01040 2.02217 2.03001 2.03141 2.03239 Alpha virt. eigenvalues -- 2.04261 2.06328 2.07386 2.08282 2.09054 Alpha virt. eigenvalues -- 2.10251 2.12178 2.12867 2.13814 2.14249 Alpha virt. eigenvalues -- 2.16160 2.17080 2.18335 2.18726 2.19741 Alpha virt. eigenvalues -- 2.20677 2.23048 2.23514 2.25015 2.26628 Alpha virt. eigenvalues -- 2.27068 2.27550 2.28352 2.28954 2.29516 Alpha virt. eigenvalues -- 2.30386 2.31723 2.32650 2.33198 2.36510 Alpha virt. eigenvalues -- 2.36995 2.39401 2.40515 2.41057 2.43396 Alpha virt. eigenvalues -- 2.45789 2.48166 2.48742 2.49447 2.52369 Alpha virt. eigenvalues -- 2.53501 2.54853 2.55858 2.57163 2.59161 Alpha virt. eigenvalues -- 2.59890 2.60224 2.62090 2.62981 2.63231 Alpha virt. eigenvalues -- 2.64911 2.67321 2.68489 2.69806 2.70266 Alpha virt. eigenvalues -- 2.71372 2.71802 2.72626 2.74539 2.75530 Alpha virt. eigenvalues -- 2.75953 2.78046 2.80340 2.82343 2.83605 Alpha virt. eigenvalues -- 2.87676 2.93573 2.94960 2.95721 3.01088 Alpha virt. eigenvalues -- 3.02389 3.03087 3.05867 3.10405 3.27029 Alpha virt. eigenvalues -- 3.28950 3.32806 3.34536 3.42109 3.81273 Alpha virt. eigenvalues -- 4.02420 4.05931 4.06998 4.08215 4.09285 Alpha virt. eigenvalues -- 4.11702 4.12265 4.12842 4.15481 4.21537 Alpha virt. eigenvalues -- 4.23107 4.24510 4.27410 4.32908 4.33787 Alpha virt. eigenvalues -- 4.35356 4.37553 4.41851 4.44631 4.49741 Alpha virt. eigenvalues -- 4.52891 4.66556 4.70690 4.79188 4.93745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103139 -0.024340 0.046253 0.005117 0.000060 -0.000000 2 O -0.024340 9.272586 0.042519 -0.057148 0.001175 -0.000010 3 C 0.046253 0.042519 4.652381 0.342536 -0.046187 0.006213 4 C 0.005117 -0.057148 0.342536 5.147549 0.482969 -0.022772 5 C 0.000060 0.001175 -0.046187 0.482969 4.961979 0.504518 6 C -0.000000 -0.000010 0.006213 -0.022772 0.504518 5.039541 7 C 0.000000 -0.000006 -0.000302 -0.044787 -0.018397 0.421151 8 C -0.000009 0.000192 0.005845 -0.037284 -0.033691 -0.011695 9 C -0.001259 0.009190 -0.039712 0.312603 -0.050820 -0.042873 10 C -0.002749 0.047682 -0.018821 -0.049719 0.006143 -0.000421 11 O 0.102234 -0.898924 0.041847 0.007016 0.000198 -0.000007 12 C -0.042206 0.106262 -0.002484 -0.001161 -0.000009 0.000000 13 H -0.015787 0.008467 -0.000348 -0.000055 -0.000000 0.000000 14 H 0.001635 -0.003102 0.000076 0.000058 0.000000 -0.000000 15 H 0.002186 -0.004741 0.000096 0.000037 0.000001 -0.000000 16 O 0.000064 -0.001107 -0.000149 0.004660 -0.000023 -0.000004 17 C 0.000000 -0.000002 -0.000065 0.006164 0.000370 0.005053 18 C -0.000000 0.000000 0.000000 -0.000131 -0.000005 0.000363 19 C -0.000000 0.000000 0.000000 0.000001 -0.000000 -0.000004 20 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C 0.000000 -0.000000 -0.000000 0.000009 -0.000000 0.000001 22 C -0.000001 0.000029 0.000013 -0.000112 -0.000029 -0.000152 23 H 0.000004 -0.000047 0.000006 -0.000235 0.000007 -0.000009 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 H -0.000000 0.000000 0.000000 0.000003 -0.000008 0.000086 28 H 0.000000 -0.000000 0.000008 0.000845 0.002499 -0.036191 29 H -0.000000 0.000000 -0.000098 0.003847 -0.035199 0.353759 30 C 0.000012 0.000044 -0.008144 -0.042056 0.332278 -0.055867 31 C 0.000001 -0.000006 0.001306 -0.001951 -0.041408 -0.001439 32 C -0.000000 -0.000000 -0.000102 0.000058 0.004922 0.000044 33 C -0.000000 0.000000 -0.000021 0.000022 0.000463 0.000015 34 C 0.000000 -0.000001 -0.000176 0.000202 0.004507 -0.000026 35 C 0.000007 -0.000029 0.002352 -0.005567 -0.038895 0.000893 36 H -0.000000 -0.000002 0.000702 0.000979 -0.003767 0.000658 37 H -0.000000 -0.000000 0.000002 -0.000003 -0.000142 -0.000000 38 H -0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000000 39 H 0.000000 -0.000000 0.000001 -0.000001 -0.000145 -0.000002 40 H -0.000000 -0.000000 0.000055 0.000434 -0.004022 0.001726 41 O -0.007270 -0.050610 0.422270 -0.052702 -0.016842 0.000420 42 H 0.384947 -0.040779 0.003754 0.000060 0.000001 -0.000000 43 H 0.351875 -0.014347 -0.007938 -0.000086 -0.000005 0.000000 44 H 0.357580 -0.013977 -0.008006 -0.000177 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000009 -0.001259 -0.002749 0.102234 -0.042206 2 O -0.000006 0.000192 0.009190 0.047682 -0.898924 0.106262 3 C -0.000302 0.005845 -0.039712 -0.018821 0.041847 -0.002484 4 C -0.044787 -0.037284 0.312603 -0.049719 0.007016 -0.001161 5 C -0.018397 -0.033691 -0.050820 0.006143 0.000198 -0.000009 6 C 0.421151 -0.011695 -0.042873 -0.000421 -0.000007 0.000000 7 C 5.102047 0.501001 -0.043534 0.006700 -0.000007 -0.000000 8 C 0.501001 4.900371 0.439270 -0.033306 0.001681 0.000055 9 C -0.043534 0.439270 5.186158 0.350096 -0.052031 0.004892 10 C 0.006700 -0.033306 0.350096 4.820355 0.014681 0.054595 11 O -0.000007 0.001681 -0.052031 0.014681 9.309818 -0.040257 12 C -0.000000 0.000055 0.004892 0.054595 -0.040257 5.117421 13 H -0.000000 0.000001 0.000049 0.003873 -0.040871 0.387473 14 H 0.000000 -0.000006 -0.000135 -0.009844 -0.013550 0.359605 15 H 0.000000 -0.000011 -0.000128 -0.007054 -0.013952 0.345512 16 O 0.000274 -0.005798 -0.044399 0.298812 -0.042711 -0.009523 17 C -0.055505 0.324603 -0.022990 -0.021373 -0.000163 -0.000007 18 C -0.014950 -0.039709 0.006665 -0.000326 -0.000001 0.000000 19 C 0.000352 0.004866 -0.000154 0.000004 0.000000 0.000000 20 C -0.000000 0.000523 -0.000006 -0.000021 -0.000000 0.000000 21 C -0.000129 0.004732 0.000521 0.000656 -0.000009 -0.000009 22 C 0.005947 -0.017713 -0.025620 0.022868 0.000014 0.000252 23 H -0.000171 -0.008353 0.006871 -0.015422 -0.003453 0.000105 24 H 0.000001 -0.000156 0.000001 -0.000020 -0.000000 -0.000001 25 H 0.000000 0.000003 0.000000 -0.000000 0.000000 -0.000000 26 H 0.000000 -0.000151 0.000001 0.000000 -0.000000 -0.000000 27 H 0.005165 -0.010443 -0.000228 -0.000014 0.000000 0.000000 28 H 0.349153 -0.030961 0.004176 -0.000101 0.000000 -0.000000 29 H -0.035684 0.002408 0.000940 0.000009 -0.000000 0.000000 30 C 0.005072 0.000189 0.005787 -0.000045 0.000006 -0.000000 31 C 0.000060 0.000021 -0.000185 0.000000 -0.000000 0.000000 32 C 0.000001 -0.000000 0.000002 -0.000000 -0.000000 0.000000 33 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 C 0.000001 -0.000000 0.000004 -0.000000 0.000000 0.000000 35 C -0.000048 0.000019 -0.000189 0.000000 0.000000 0.000000 36 H -0.000028 -0.000004 -0.000131 0.000001 -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 -0.000068 -0.000004 -0.000043 0.000000 -0.000000 0.000000 41 O -0.000003 -0.000032 0.005203 -0.000171 -0.001044 0.000066 42 H 0.000000 -0.000000 -0.000055 -0.000373 0.008128 -0.016168 43 H -0.000000 0.000000 0.000037 0.000083 -0.004214 0.002090 44 H -0.000000 0.000000 0.000053 0.000119 -0.003545 0.001771 13 14 15 16 17 18 1 C -0.015787 0.001635 0.002186 0.000064 0.000000 -0.000000 2 O 0.008467 -0.003102 -0.004741 -0.001107 -0.000002 0.000000 3 C -0.000348 0.000076 0.000096 -0.000149 -0.000065 0.000000 4 C -0.000055 0.000058 0.000037 0.004660 0.006164 -0.000131 5 C -0.000000 0.000000 0.000001 -0.000023 0.000370 -0.000005 6 C 0.000000 -0.000000 -0.000000 -0.000004 0.005053 0.000363 7 C -0.000000 0.000000 0.000000 0.000274 -0.055505 -0.014950 8 C 0.000001 -0.000006 -0.000011 -0.005798 0.324603 -0.039709 9 C 0.000049 -0.000135 -0.000128 -0.044399 -0.022990 0.006665 10 C 0.003873 -0.009844 -0.007054 0.298812 -0.021373 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0.000664 0.000014 40 H 0.354308 -0.041538 0.004175 0.000297 0.004872 -0.000150 41 O -0.000155 -0.000446 0.000455 -0.000840 -0.005053 -0.000464 42 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 0.000003 0.000001 44 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000000 -0.000000 0.000000 -0.000000 -0.007270 0.384947 2 O -0.000000 0.000000 -0.000000 -0.000000 -0.050610 -0.040779 3 C 0.000002 -0.000000 0.000001 0.000055 0.422270 0.003754 4 C -0.000003 0.000000 -0.000001 0.000434 -0.052702 0.000060 5 C -0.000142 0.000002 -0.000145 -0.004022 -0.016842 0.000001 6 C -0.000000 -0.000000 -0.000002 0.001726 0.000420 -0.000000 7 C -0.000000 0.000000 -0.000000 -0.000068 -0.000003 0.000000 8 C 0.000000 -0.000000 0.000000 -0.000004 -0.000032 -0.000000 9 C -0.000000 0.000000 -0.000000 -0.000043 0.005203 -0.000055 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000171 -0.000373 11 O -0.000000 -0.000000 0.000000 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0.000000 -0.000000 -0.000000 28 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000000 29 H 0.000000 -0.000000 0.000001 0.000253 0.000005 0.000000 30 C 0.003461 0.000476 0.003483 -0.044449 -0.010592 0.000000 31 C 0.000661 0.004307 -0.038752 0.354308 -0.000155 0.000000 32 C 0.004052 -0.042002 0.355486 -0.041538 -0.000446 -0.000000 33 C -0.041981 0.357318 -0.041551 0.004175 0.000455 -0.000000 34 C 0.355471 -0.041962 0.004014 0.000297 -0.000840 0.000000 35 C -0.038545 0.004303 0.000664 0.004872 -0.005053 0.000000 36 H -0.004709 -0.000153 0.000014 -0.000150 -0.000464 -0.000000 37 H 0.597875 -0.004772 -0.000161 0.000014 -0.000004 -0.000000 38 H -0.004772 0.599947 -0.004772 -0.000152 -0.000001 -0.000000 39 H -0.000161 -0.004772 0.597146 -0.004693 -0.000003 0.000000 40 H 0.000014 -0.000152 -0.004693 0.598292 0.000014 -0.000000 41 O -0.000004 -0.000001 -0.000003 0.000014 8.170393 0.000155 42 H -0.000000 -0.000000 0.000000 -0.000000 0.000155 0.571730 43 H 0.000000 -0.000000 0.000000 0.000000 0.005241 -0.038327 44 H 0.000000 0.000000 -0.000000 0.000000 0.005452 -0.036520 43 44 1 C 0.351875 0.357580 2 O -0.014347 -0.013977 3 C -0.007938 -0.008006 4 C -0.000086 -0.000177 5 C -0.000005 -0.000004 6 C 0.000000 0.000000 7 C -0.000000 -0.000000 8 C 0.000000 0.000000 9 C 0.000037 0.000053 10 C 0.000083 0.000119 11 O -0.004214 -0.003545 12 C 0.002090 0.001771 13 H 0.001032 0.000886 14 H -0.000035 -0.000138 15 H -0.000203 -0.000042 16 O -0.000001 -0.000001 17 C -0.000000 -0.000000 18 C 0.000000 0.000000 19 C 0.000000 0.000000 20 C -0.000000 0.000000 21 C -0.000000 -0.000000 22 C 0.000000 0.000000 23 H -0.000000 -0.000000 24 H -0.000000 -0.000000 25 H -0.000000 -0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000000 0.000000 29 H -0.000000 -0.000000 30 C -0.000002 0.000000 31 C 0.000000 0.000000 32 C 0.000000 -0.000000 33 C -0.000000 -0.000000 34 C -0.000000 0.000000 35 C 0.000003 0.000000 36 H 0.000001 0.000000 37 H 0.000000 0.000000 38 H -0.000000 0.000000 39 H 0.000000 -0.000000 40 H 0.000000 0.000000 41 O 0.005241 0.005452 42 H -0.038327 -0.036520 43 H 0.550127 -0.024714 44 H -0.024714 0.534926 Mulliken charges: 1 1 C -0.261492 2 O -0.378966 3 C 0.564319 4 C 0.000781 5 C -0.012495 6 C -0.162969 7 C -0.183308 8 C 0.043546 9 C -0.008029 10 C 0.533105 11 O -0.370882 12 C -0.268274 13 H 0.163539 14 H 0.183196 15 H 0.177706 16 O -0.477481 17 C 0.082056 18 C -0.173922 19 C -0.157375 20 C -0.119374 21 C -0.170958 22 C -0.111862 23 H 0.216359 24 H 0.117359 25 H 0.121327 26 H 0.118226 27 H 0.121521 28 H 0.153733 29 H 0.154263 30 C 0.070101 31 C -0.149383 32 C -0.135079 33 C -0.128714 34 C -0.134578 35 C -0.123355 36 H 0.128908 37 H 0.128781 38 H 0.127459 39 H 0.129271 40 H 0.130678 41 O -0.463442 42 H 0.159986 43 H 0.179381 44 H 0.186336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264211 2 O -0.378966 3 C 0.564319 4 C 0.000781 5 C -0.012495 6 C -0.008706 7 C -0.029575 8 C 0.043546 9 C -0.008029 10 C 0.533105 11 O -0.370882 12 C 0.256167 16 O -0.477481 17 C 0.082056 18 C -0.052402 19 C -0.039149 20 C 0.001953 21 C -0.053599 22 C 0.104497 30 C 0.070101 31 C -0.018705 32 C -0.005808 33 C -0.001255 34 C -0.005796 35 C 0.005553 41 O -0.463442 Electronic spatial extent (au): = 10218.6342 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9939 Y= 3.0840 Z= -0.1224 Tot= 3.2425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.1044 YY= -122.8867 ZZ= -146.8673 XY= 3.6244 XZ= 0.2344 YZ= 0.9994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4850 YY= 19.7328 ZZ= -4.2478 XY= 3.6244 XZ= 0.2344 YZ= 0.9994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.4405 YYY= 137.3747 ZZZ= -1.4223 XYY= 16.7733 XXY= 8.2161 XXZ= -0.5471 XZZ= -28.6385 YZZ= 19.7372 YYZ= -5.0361 XYZ= 17.6194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9350.0738 YYYY= -3052.4651 ZZZZ= -465.5420 XXXY= 78.0621 XXXZ= -1.3005 YYYX= -71.4967 YYYZ= 11.6739 ZZZX= -3.0049 ZZZY= -8.8836 XXYY= -2273.2249 XXZZ= -1694.7861 YYZZ= -683.1513 XXYZ= 32.7360 YYXZ= -40.5674 ZZXY= 34.0437 N-N= 2.222625963873D+03 E-N=-7.120699811317D+03 KE= 1.138832776311D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043293737 0.006519710 -0.007887628 2 8 0.335913940 -0.006054064 -0.168485547 3 6 0.089283251 -0.003932258 -0.048356160 4 6 -0.018099682 0.003759240 -0.027477012 5 6 0.019837811 -0.002284942 -0.003734020 6 6 -0.021177569 -0.000310773 -0.015186239 7 6 0.000221422 -0.000683139 -0.027304438 8 6 -0.020186807 -0.003730646 0.023119437 9 6 -0.022706983 0.003045481 -0.034140122 10 6 -0.042572578 0.011051997 0.028205462 11 8 -0.309001305 -0.024526549 0.205790884 12 6 -0.029437863 0.008709506 0.032273098 13 1 0.002199684 -0.000245154 0.012214948 14 1 -0.000566209 -0.001393621 0.001330305 15 1 -0.005051799 0.001632496 -0.000629190 16 8 0.044623917 0.104763354 -0.155419996 17 6 0.014121635 0.003933871 0.009774243 18 6 -0.021134073 -0.010268218 -0.010721054 19 6 -0.001543647 -0.008918947 -0.015694209 20 6 0.021034136 0.004074292 -0.011926420 21 6 0.018211299 0.010333435 0.013210986 22 6 -0.010313789 -0.034813571 0.094223657 23 1 -0.007504910 -0.065502762 0.059199805 24 1 0.002780205 -0.000674295 0.001237712 25 1 0.001842495 0.000332279 -0.000863571 26 1 0.000529736 -0.001090789 -0.002417031 27 1 -0.003199602 0.000098022 -0.001014367 28 1 -0.000935714 -0.001297619 -0.004773423 29 1 -0.002116155 0.000587793 -0.003668005 30 6 0.002503481 0.000013579 0.006524033 31 6 0.011492925 0.019158951 -0.006965113 32 6 -0.011124748 0.021199513 0.001858466 33 6 -0.019152749 -0.001735025 0.010992315 34 6 -0.010496307 -0.019402255 0.011380063 35 6 0.020452809 -0.016334043 -0.001439566 36 1 0.000878740 -0.002993714 -0.000458478 37 1 -0.001155873 -0.002061783 0.001147643 38 1 -0.002224791 -0.000049576 0.001259444 39 1 -0.001525601 0.002064244 0.000453895 40 1 0.000296432 0.002628526 -0.001097576 41 8 -0.081725421 0.004647984 0.031151151 42 1 0.009389694 -0.000241937 0.007912653 43 1 0.001915957 0.001291577 -0.003757772 44 1 0.002130869 -0.001300167 0.000156740 ------------------------------------------------------------------- Cartesian Forces: Max 0.335913940 RMS 0.053022359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.213398684 RMS 0.179697680 Search for a local minimum. Step number 1 out of a maximum of 228 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 0.00281 Eigenvalues --- 0.00281 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01255 0.01255 0.01295 0.01295 0.01315 Eigenvalues --- 0.01359 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 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.09988 0.09988 0.09988 Eigenvalues --- 0.09988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22487 0.23483 Eigenvalues --- 0.23483 0.24491 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.32377 0.32377 0.32377 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 0.34813 Eigenvalues --- 0.34813 0.38396 0.38396 0.38584 0.38584 Eigenvalues --- 0.38662 0.38838 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 Eigenvalues --- 0.74643 RFO step: Lambda=-2.52574811D+00 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.24956885 RMS(Int)= 0.00883572 Iteration 2 RMS(Cart)= 0.07892620 RMS(Int)= 0.00076483 Iteration 3 RMS(Cart)= 0.00214331 RMS(Int)= 0.00005625 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00005625 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 0.00358 0.00000 0.00040 0.00040 2.83499 R2 2.05980 -0.01149 0.00000 -0.00127 -0.00127 2.05853 R3 2.05980 0.00321 0.00000 0.00036 0.00036 2.06016 R4 2.05980 0.00201 0.00000 0.00022 0.00022 2.06002 R5 2.83459 -0.25401 0.00000 -0.02842 -0.02842 2.80617 R6 2.91018 0.18927 0.00000 0.02147 0.02147 2.93165 R7 2.40940 -0.08635 0.00000 -0.00841 -0.00841 2.40099 R8 2.69191 0.06423 0.00000 0.00710 0.00713 2.69905 R9 2.69191 0.65060 0.00000 0.07089 0.07099 2.76290 R10 2.69191 -0.16701 0.00000 -0.01837 -0.01843 2.67349 R11 2.91018 -0.02054 0.00000 -0.00233 -0.00233 2.90785 R12 2.69191 -0.22356 0.00000 -0.02464 -0.02473 2.66718 R13 2.05980 -0.00367 0.00000 -0.00041 -0.00041 2.05939 R14 2.69191 -0.09206 0.00000 -0.01011 -0.01015 2.68176 R15 2.05980 -0.00477 0.00000 -0.00053 -0.00053 2.05927 R16 2.69191 0.27421 0.00000 0.02998 0.03004 2.72195 R17 2.91018 0.05467 0.00000 0.00620 0.00620 2.91638 R18 2.91018 0.23240 0.00000 0.02636 0.02636 2.93654 R19 2.83459 -0.25098 0.00000 -0.02808 -0.02808 2.80651 R20 2.40940 -0.11636 0.00000 -0.01134 -0.01134 2.39806 R21 2.83459 0.00586 0.00000 0.00066 0.00066 2.83524 R22 2.05980 -0.01161 0.00000 -0.00129 -0.00129 2.05851 R23 2.05980 0.00176 0.00000 0.00019 0.00019 2.06000 R24 2.05980 0.00383 0.00000 0.00042 0.00042 2.06023 R25 2.69191 -0.00844 0.00000 -0.00090 -0.00090 2.69101 R26 2.69191 -0.00356 0.00000 -0.00037 -0.00037 2.69155 R27 2.69191 -0.02633 0.00000 -0.00286 -0.00286 2.68906 R28 2.05980 -0.00296 0.00000 -0.00033 -0.00033 2.05947 R29 2.69191 -0.04385 0.00000 -0.00477 -0.00477 2.68715 R30 2.05980 -0.00268 0.00000 -0.00030 -0.00030 2.05950 R31 2.69191 -0.03666 0.00000 -0.00398 -0.00398 2.68793 R32 2.05980 -0.00203 0.00000 -0.00022 -0.00022 2.05958 R33 2.69191 -0.01901 0.00000 -0.00205 -0.00205 2.68986 R34 2.05980 -0.00247 0.00000 -0.00027 -0.00027 2.05953 R35 2.05980 -0.02628 0.00000 -0.00292 -0.00292 2.05689 R36 2.69191 -0.02424 0.00000 -0.00262 -0.00262 2.68929 R37 2.69191 -0.02242 0.00000 -0.00243 -0.00243 2.68949 R38 2.69191 -0.02505 0.00000 -0.00271 -0.00271 2.68920 R39 2.05980 -0.00277 0.00000 -0.00031 -0.00031 2.05949 R40 2.69191 -0.02684 0.00000 -0.00291 -0.00291 2.68901 R41 2.05980 -0.00259 0.00000 -0.00029 -0.00029 2.05951 R42 2.69191 -0.02472 0.00000 -0.00268 -0.00268 2.68924 R43 2.05980 -0.00256 0.00000 -0.00028 -0.00028 2.05952 R44 2.69191 -0.02805 0.00000 -0.00304 -0.00304 2.68888 R45 2.05980 -0.00261 0.00000 -0.00029 -0.00029 2.05951 R46 2.05980 -0.00305 0.00000 -0.00034 -0.00034 2.05946 A1 1.91063 -0.00701 0.00000 -0.00083 -0.00083 1.90980 A2 1.91063 0.00587 0.00000 0.00070 0.00070 1.91133 A3 1.91063 -0.00129 0.00000 -0.00015 -0.00015 1.91048 A4 1.91063 0.00139 0.00000 0.00017 0.00017 1.91080 A5 1.91063 0.00243 0.00000 0.00028 0.00028 1.91092 A6 1.91063 -0.00139 0.00000 -0.00016 -0.00016 1.91047 A7 2.09440 -0.15117 0.00000 -0.01736 -0.01736 2.07703 A8 2.09440 0.74221 0.00000 0.08525 0.08525 2.17965 A9 2.09440 -0.38783 0.00000 -0.04455 -0.04455 2.04985 A10 2.09440 -0.35438 0.00000 -0.04071 -0.04071 2.05369 A11 2.09440 -1.04785 0.00000 -0.12067 -0.12074 1.97366 A12 2.09440 1.21340 0.00000 0.13907 0.13900 2.23339 A13 2.09440 -0.16555 0.00000 -0.01840 -0.01826 2.07613 A14 2.09440 0.23662 0.00000 0.02702 0.02699 2.12139 A15 2.09440 -0.08865 0.00000 -0.01010 -0.01009 2.08430 A16 2.09440 -0.14797 0.00000 -0.01692 -0.01690 2.07749 A17 2.09440 -0.01301 0.00000 -0.00230 -0.00247 2.09193 A18 2.09440 0.00433 0.00000 0.00089 0.00097 2.09537 A19 2.09440 0.00869 0.00000 0.00141 0.00149 2.09589 A20 2.09440 0.06155 0.00000 0.00651 0.00637 2.10076 A21 2.09440 -0.02981 0.00000 -0.00314 -0.00307 2.09132 A22 2.09440 -0.03174 0.00000 -0.00337 -0.00330 2.09109 A23 2.09440 0.16942 0.00000 0.01961 0.01963 2.11402 A24 2.09440 -0.42776 0.00000 -0.04921 -0.04922 2.04518 A25 2.09440 0.25834 0.00000 0.02960 0.02959 2.12399 A26 2.09440 -0.28904 0.00000 -0.03243 -0.03227 2.06212 A27 2.09440 0.97015 0.00000 0.11105 0.11096 2.20536 A28 2.09440 -0.68111 0.00000 -0.07862 -0.07870 2.01569 A29 2.09440 0.65344 0.00000 0.07506 0.07505 2.16944 A30 2.09440 -0.19145 0.00000 -0.02199 -0.02200 2.07240 A31 2.09440 -0.46199 0.00000 -0.05307 -0.05307 2.04132 A32 2.09440 -0.14641 0.00000 -0.01682 -0.01682 2.07758 A33 1.91063 -0.00754 0.00000 -0.00090 -0.00090 1.90974 A34 1.91063 -0.00135 0.00000 -0.00016 -0.00016 1.91047 A35 1.91063 0.00727 0.00000 0.00087 0.00087 1.91150 A36 1.91063 0.00200 0.00000 0.00023 0.00023 1.91087 A37 1.91063 0.00101 0.00000 0.00012 0.00012 1.91076 A38 1.91063 -0.00139 0.00000 -0.00016 -0.00016 1.91047 A39 2.09440 -0.12791 0.00000 -0.01470 -0.01471 2.07969 A40 2.09440 0.18125 0.00000 0.02081 0.02080 2.11520 A41 2.09440 -0.05335 0.00000 -0.00611 -0.00611 2.08828 A42 2.09440 0.03601 0.00000 0.00418 0.00418 2.09857 A43 2.09440 -0.01708 0.00000 -0.00198 -0.00198 2.09242 A44 2.09440 -0.01894 0.00000 -0.00220 -0.00220 2.09220 A45 2.09440 -0.00155 0.00000 -0.00022 -0.00022 2.09418 A46 2.09440 0.00039 0.00000 0.00006 0.00006 2.09446 A47 2.09440 0.00117 0.00000 0.00015 0.00015 2.09455 A48 2.09440 -0.00984 0.00000 -0.00118 -0.00119 2.09321 A49 2.09440 0.00460 0.00000 0.00055 0.00055 2.09495 A50 2.09440 0.00524 0.00000 0.00063 0.00063 2.09503 A51 2.09440 0.01168 0.00000 0.00134 0.00134 2.09573 A52 2.09440 -0.00518 0.00000 -0.00059 -0.00059 2.09380 A53 2.09440 -0.00650 0.00000 -0.00075 -0.00075 2.09365 A54 2.09440 0.01705 0.00000 0.00199 0.00199 2.09639 A55 2.09440 0.01878 0.00000 0.00225 0.00224 2.09664 A56 2.09440 -0.03583 0.00000 -0.00424 -0.00424 2.09015 A57 2.09440 -0.00060 0.00000 -0.00007 -0.00007 2.09432 A58 2.09440 0.00320 0.00000 0.00037 0.00037 2.09476 A59 2.09440 -0.00260 0.00000 -0.00030 -0.00030 2.09410 A60 2.09440 0.00092 0.00000 0.00011 0.00011 2.09450 A61 2.09440 -0.00115 0.00000 -0.00014 -0.00014 2.09426 A62 2.09440 0.00023 0.00000 0.00003 0.00003 2.09442 A63 2.09440 0.00051 0.00000 0.00006 0.00006 2.09445 A64 2.09440 -0.00056 0.00000 -0.00006 -0.00006 2.09433 A65 2.09440 0.00004 0.00000 0.00001 0.00001 2.09440 A66 2.09440 -0.00071 0.00000 -0.00009 -0.00009 2.09431 A67 2.09440 0.00031 0.00000 0.00004 0.00004 2.09443 A68 2.09440 0.00040 0.00000 0.00005 0.00005 2.09444 A69 2.09440 0.00083 0.00000 0.00009 0.00009 2.09449 A70 2.09440 -0.00010 0.00000 -0.00001 -0.00001 2.09439 A71 2.09440 -0.00074 0.00000 -0.00009 -0.00009 2.09431 A72 2.09440 0.00104 0.00000 0.00012 0.00012 2.09452 A73 2.09440 -0.00116 0.00000 -0.00014 -0.00014 2.09426 A74 2.09440 0.00011 0.00000 0.00001 0.00001 2.09441 D1 3.14159 -0.00131 0.00000 -0.00016 -0.00016 3.14143 D2 -1.04720 -0.00031 0.00000 -0.00004 -0.00004 -1.04724 D3 1.04720 0.00080 0.00000 0.00010 0.00010 1.04729 D4 3.14159 -0.00821 0.00000 -0.00103 -0.00103 3.14056 D5 0.00000 -0.00175 0.00000 -0.00022 -0.00022 -0.00022 D6 -3.14159 0.01111 0.00000 0.00140 0.00144 -3.14015 D7 0.00000 -0.00965 0.00000 -0.00121 -0.00125 -0.00125 D8 -0.00000 0.00466 0.00000 0.00058 0.00062 0.00062 D9 3.14159 -0.01610 0.00000 -0.00203 -0.00207 3.13953 D10 3.14159 -0.02853 0.00000 -0.00358 -0.00345 3.13815 D11 -0.00000 -0.01581 0.00000 -0.00198 -0.00183 -0.00183 D12 -0.00000 -0.00777 0.00000 -0.00097 -0.00102 -0.00102 D13 3.14159 0.00495 0.00000 0.00062 0.00059 -3.14100 D14 3.14159 0.00059 0.00000 0.00008 0.00032 -3.14127 D15 -0.00000 -0.04868 0.00000 -0.00611 -0.00618 -0.00618 D16 0.00000 -0.02017 0.00000 -0.00252 -0.00251 -0.00251 D17 3.14159 -0.06944 0.00000 -0.00871 -0.00901 3.13258 D18 0.00000 0.01411 0.00000 0.00177 0.00187 0.00187 D19 -3.14159 0.00793 0.00000 0.00099 0.00102 -3.14057 D20 3.14159 0.00139 0.00000 0.00017 0.00026 -3.14133 D21 0.00000 -0.00479 0.00000 -0.00060 -0.00059 -0.00059 D22 -1.75676 -0.00625 0.00000 -0.00078 -0.00077 -1.75753 D23 1.38483 -0.00286 0.00000 -0.00036 -0.00035 1.38449 D24 1.38483 0.00647 0.00000 0.00081 0.00080 1.38563 D25 -1.75676 0.00986 0.00000 0.00124 0.00123 -1.75553 D26 -0.00000 0.00749 0.00000 0.00094 0.00092 0.00092 D27 3.14159 -0.01777 0.00000 -0.00223 -0.00232 3.13927 D28 3.14159 0.01368 0.00000 0.00171 0.00177 -3.13982 D29 -0.00000 -0.01159 0.00000 -0.00145 -0.00147 -0.00147 D30 -0.00000 -0.03543 0.00000 -0.00444 -0.00458 -0.00458 D31 3.14159 -0.04214 0.00000 -0.00528 -0.00542 3.13618 D32 3.14159 -0.01017 0.00000 -0.00127 -0.00133 3.14026 D33 -0.00000 -0.01688 0.00000 -0.00212 -0.00217 -0.00217 D34 0.00000 0.04177 0.00000 0.00523 0.00530 0.00530 D35 -3.14159 0.09104 0.00000 0.01142 0.01111 -3.13049 D36 3.14159 0.04848 0.00000 0.00607 0.00618 -3.13541 D37 0.00000 0.09775 0.00000 0.01226 0.01198 0.01198 D38 0.50988 0.10514 0.00000 0.01327 0.01326 0.52314 D39 -2.63172 0.15317 0.00000 0.01930 0.01931 -2.61241 D40 -2.63172 0.09843 0.00000 0.01243 0.01242 -2.61930 D41 0.50988 0.14646 0.00000 0.01846 0.01847 0.52835 D42 0.00000 0.05658 0.00000 0.00712 0.00718 0.00718 D43 -3.14159 0.12130 0.00000 0.01528 0.01539 -3.12620 D44 3.14159 0.00731 0.00000 0.00094 0.00083 -3.14076 D45 -0.00000 0.07203 0.00000 0.00910 0.00904 0.00904 D46 3.14159 0.03945 0.00000 0.00497 0.00493 -3.13666 D47 -0.00000 -0.02527 0.00000 -0.00319 -0.00314 -0.00314 D48 3.14159 0.00128 0.00000 0.00016 0.00016 -3.14144 D49 -1.04720 -0.00171 0.00000 -0.00021 -0.00021 -1.04741 D50 1.04720 0.00021 0.00000 0.00003 0.00003 1.04722 D51 -3.14159 0.01581 0.00000 0.00199 0.00193 -3.13967 D52 0.00000 0.02649 0.00000 0.00333 0.00328 0.00328 D53 0.00000 -0.03222 0.00000 -0.00404 -0.00403 -0.00403 D54 -3.14159 -0.02153 0.00000 -0.00270 -0.00268 3.13891 D55 3.14159 -0.01958 0.00000 -0.00246 -0.00251 3.13908 D56 -0.00000 0.01331 0.00000 0.00166 0.00163 0.00163 D57 -0.00000 0.02845 0.00000 0.00357 0.00357 0.00357 D58 3.14159 0.06134 0.00000 0.00769 0.00771 -3.13389 D59 -0.00000 0.01360 0.00000 0.00171 0.00170 0.00170 D60 3.14159 0.01042 0.00000 0.00131 0.00131 -3.14028 D61 3.14159 0.00291 0.00000 0.00037 0.00035 -3.14124 D62 0.00000 -0.00026 0.00000 -0.00003 -0.00004 -0.00004 D63 0.00000 0.00879 0.00000 0.00110 0.00111 0.00111 D64 3.14159 -0.00488 0.00000 -0.00061 -0.00061 3.14099 D65 3.14159 0.01197 0.00000 0.00150 0.00150 -3.14009 D66 -0.00000 -0.00171 0.00000 -0.00021 -0.00022 -0.00022 D67 0.00000 -0.01256 0.00000 -0.00158 -0.00157 -0.00157 D68 -3.14159 -0.02175 0.00000 -0.00273 -0.00273 3.13886 D69 -3.14159 0.00112 0.00000 0.00014 0.00015 -3.14145 D70 0.00000 -0.00807 0.00000 -0.00101 -0.00102 -0.00102 D71 -0.00000 -0.00606 0.00000 -0.00076 -0.00078 -0.00078 D72 3.14159 -0.03895 0.00000 -0.00488 -0.00490 3.13669 D73 3.14159 0.00313 0.00000 0.00039 0.00039 -3.14121 D74 -0.00000 -0.02976 0.00000 -0.00373 -0.00374 -0.00374 D75 3.14159 0.00194 0.00000 0.00024 0.00024 -3.14135 D76 0.00000 0.00224 0.00000 0.00028 0.00028 0.00028 D77 0.00000 -0.00146 0.00000 -0.00018 -0.00018 -0.00018 D78 3.14159 -0.00116 0.00000 -0.00015 -0.00015 3.14145 D79 3.14159 -0.00215 0.00000 -0.00027 -0.00027 3.14132 D80 -0.00000 -0.00229 0.00000 -0.00029 -0.00029 -0.00029 D81 -0.00000 0.00124 0.00000 0.00016 0.00016 0.00016 D82 3.14159 0.00110 0.00000 0.00014 0.00014 -3.14145 D83 -0.00000 0.00070 0.00000 0.00009 0.00009 0.00009 D84 3.14159 0.00045 0.00000 0.00006 0.00006 -3.14154 D85 3.14159 0.00039 0.00000 0.00005 0.00005 -3.14154 D86 0.00000 0.00015 0.00000 0.00002 0.00002 0.00002 D87 0.00000 0.00028 0.00000 0.00004 0.00004 0.00004 D88 3.14159 -0.00015 0.00000 -0.00002 -0.00002 3.14157 D89 3.14159 0.00053 0.00000 0.00007 0.00007 -3.14153 D90 -0.00000 0.00010 0.00000 0.00001 0.00001 0.00001 D91 -0.00000 -0.00050 0.00000 -0.00006 -0.00006 -0.00006 D92 -3.14159 -0.00047 0.00000 -0.00006 -0.00006 3.14153 D93 3.14159 -0.00007 0.00000 -0.00001 -0.00001 3.14158 D94 0.00000 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 D95 0.00000 -0.00026 0.00000 -0.00003 -0.00003 -0.00003 D96 3.14159 -0.00012 0.00000 -0.00002 -0.00002 3.14158 D97 3.14159 -0.00030 0.00000 -0.00004 -0.00004 3.14156 D98 -0.00000 -0.00016 0.00000 -0.00002 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 1.213399 0.000450 NO RMS Force 0.179698 0.000300 NO Maximum Displacement 1.698283 0.001800 NO RMS Displacement 0.323331 0.001200 NO Predicted change in Energy=-7.932929D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773720 0.001121 -0.328470 2 8 0 0.395205 -0.002129 1.123202 3 6 0 1.470224 -0.001363 2.147624 4 6 0 1.234635 -0.003105 3.680990 5 6 0 2.448286 0.000010 4.433992 6 6 0 2.441600 0.003186 5.848720 7 6 0 1.214244 0.001029 6.545624 8 6 0 -0.014164 -0.005442 5.835063 9 6 0 -0.041270 -0.004298 4.394923 10 6 0 -1.456269 0.003669 3.752682 11 8 0 -1.711294 0.005019 2.289603 12 6 0 -3.128554 0.019473 1.797457 13 1 0 -3.133719 0.018377 0.708152 14 1 0 -3.649500 -0.864988 2.164429 15 1 0 -3.631830 0.915052 2.162481 16 8 0 -2.471670 0.018592 4.513669 17 6 0 -1.311749 -0.014855 6.670468 18 6 0 -1.315810 0.604338 7.952819 19 6 0 -2.498867 0.607083 8.743555 20 6 0 -3.682005 -0.011851 8.254551 21 6 0 -3.680775 -0.634315 6.975591 22 6 0 -2.497478 -0.636527 6.184448 23 1 0 -2.501068 -1.118368 5.208458 24 1 0 -4.586542 -1.111083 6.601342 25 1 0 -4.588365 -0.010667 8.859819 26 1 0 -2.498011 1.083160 9.723915 27 1 0 -0.409981 1.078961 8.329552 28 1 0 1.209762 0.001281 7.635334 29 1 0 3.382258 0.006488 6.398976 30 6 0 3.797222 0.002088 3.693604 31 6 0 4.533465 -1.207623 3.552928 32 6 0 5.781136 -1.205895 2.868511 33 6 0 6.292779 0.005471 2.324792 34 6 0 5.556704 1.215244 2.465537 35 6 0 4.309160 1.213604 3.149827 36 1 0 3.745530 2.140113 3.257582 37 1 0 5.948530 2.143082 2.049178 38 1 0 7.248314 0.006775 1.800652 39 1 0 6.344806 -2.132420 2.760828 40 1 0 4.141651 -2.135409 3.969388 41 8 0 2.672030 0.001805 1.735381 42 1 0 -0.128969 -0.000099 -0.938209 43 1 0 1.360696 0.892761 -0.549713 44 1 0 1.364595 -0.887344 -0.551751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500212 0.000000 3 C 2.572191 1.484960 0.000000 4 C 4.035868 2.692011 1.551360 0.000000 5 C 5.048288 3.895700 2.486782 1.428275 0.000000 6 C 6.398398 5.149590 3.826448 2.481100 1.414747 7 C 6.888195 5.483930 4.405444 2.864709 2.445782 8 C 6.213690 4.729612 3.975001 2.489886 2.833142 9 C 4.793191 3.300708 2.708316 1.462065 2.489867 10 C 4.650662 3.215922 3.337754 2.691867 3.963553 11 O 3.609656 2.407879 3.184691 3.257994 4.679801 12 C 4.443832 3.587752 4.612137 4.752433 6.168698 13 H 4.042643 3.553307 4.823771 5.284009 6.711260 14 H 5.150686 4.264777 5.192081 5.186287 6.563699 15 H 5.142856 4.258912 5.183724 5.179900 6.554760 16 O 5.829165 4.440120 4.597510 3.798753 4.920637 17 C 7.303052 5.803965 5.309960 3.926982 4.374919 18 C 8.562112 7.066756 6.467546 5.012213 5.188042 19 C 9.663263 8.174140 7.722059 6.319883 6.589021 20 C 9.670672 8.214613 7.990002 6.714974 7.223385 21 C 8.578789 7.159870 7.088208 5.950973 6.665395 22 C 7.316107 5.863982 5.695791 4.538412 5.284871 23 H 6.529553 5.130663 5.136883 4.187176 5.132902 24 H 8.831291 7.487162 7.599441 6.606222 7.444511 25 H 10.638456 9.202787 9.042133 7.792796 8.312793 26 H 10.626640 9.138973 8.621095 7.185371 7.322729 27 H 8.804784 7.331341 6.551222 5.048243 4.950678 28 H 7.975733 6.562879 5.493889 3.954425 3.432570 29 H 7.215472 6.062702 4.661538 3.464076 2.175663 30 C 5.031763 4.263883 2.793740 2.562623 1.538767 31 C 5.537328 4.947927 3.579580 3.514192 2.565662 32 C 6.062326 5.788213 4.533711 4.772578 3.874639 33 C 6.123711 6.018742 4.825813 5.236809 4.385074 34 C 5.670759 5.470369 4.275572 4.652094 3.874773 35 C 5.105684 4.572118 3.246554 3.348913 2.566074 36 H 5.125106 4.513254 3.315863 3.328251 2.765289 37 H 6.084396 6.024847 4.966242 5.430445 4.746767 38 H 6.815685 6.886518 5.788504 6.300802 5.474924 39 H 6.718092 6.528225 5.355275 5.611999 4.746536 40 H 5.863387 5.165997 3.874210 3.616716 2.764662 41 O 2.804115 2.357692 1.270548 2.418992 2.707871 42 H 1.089325 2.127011 3.475598 4.816267 5.958421 43 H 1.090188 2.128766 2.843779 4.326351 5.178530 44 H 1.090118 2.128095 2.843017 4.326068 5.178746 6 7 8 9 10 6 C 0.000000 7 C 1.411411 0.000000 8 C 2.455817 1.419128 0.000000 9 C 2.877191 2.490353 1.440396 0.000000 10 C 4.425693 3.864216 2.532994 1.553949 0.000000 11 O 5.469355 5.164542 3.930731 2.687273 1.485140 12 C 6.887641 6.434696 5.099245 4.034688 2.572876 13 H 7.583525 7.278816 6.001451 4.812072 3.476093 14 H 7.171417 6.603095 5.237179 4.328419 2.843831 15 H 7.162849 6.597864 5.236667 4.326791 2.844719 16 O 5.091446 4.208933 2.790340 2.433407 1.269001 17 C 3.842294 2.529126 1.543281 2.606211 2.921421 18 C 4.348189 2.957255 2.559493 3.827991 4.245195 19 C 5.757862 4.357224 3.874050 5.032313 5.134192 20 C 6.579270 5.185929 4.393976 5.305821 5.022047 21 C 6.257773 4.954770 3.891057 4.505859 3.967693 22 C 4.991636 3.783359 2.585959 3.104041 2.721663 23 H 5.108599 4.104218 2.795699 2.820212 2.114203 24 H 7.155614 5.906693 4.766159 5.172306 4.376773 25 H 7.647701 6.247073 5.483840 6.372709 5.991083 26 H 6.370498 5.005336 4.741068 5.967940 6.156797 27 H 3.929801 2.642432 2.748650 4.097646 4.816503 28 H 2.170120 1.089720 2.176928 3.473525 4.709852 29 H 1.089785 2.172975 3.442938 3.966975 5.514909 30 C 2.546024 3.847829 4.371792 3.902039 5.253823 31 C 3.333559 4.629718 5.228222 4.804701 6.114249 32 C 4.636380 5.986178 6.620198 6.137930 7.390862 33 C 5.220120 6.603556 7.218008 6.663761 7.879506 34 C 4.755931 6.080985 6.624073 6.045422 7.232320 35 C 3.498130 4.751871 5.233325 4.686128 5.921786 36 H 3.602872 4.668438 5.038067 4.497989 5.645196 37 H 5.595912 6.871672 7.382601 6.781701 7.893673 38 H 6.284216 7.676249 8.307840 7.737468 8.920774 39 H 5.415802 6.723017 7.376412 6.926842 8.148830 40 H 3.315969 4.446466 5.028747 4.713761 5.996609 41 O 4.119789 5.026289 4.901335 3.799368 4.594819 42 H 7.257426 7.603419 6.774247 5.333854 4.875059 43 H 6.549782 7.152652 6.592600 5.217245 5.218849 44 H 6.551260 7.154337 6.593187 5.217835 5.222961 11 12 13 14 15 11 O 0.000000 12 C 1.500347 0.000000 13 H 2.127078 1.089319 0.000000 14 H 2.128197 1.090103 1.779637 0.000000 15 H 2.129032 1.090225 1.779667 1.780129 0.000000 16 O 2.350494 2.794512 3.862676 2.772530 2.770866 17 C 4.399091 5.200788 6.234573 5.147057 5.154557 18 C 5.708555 6.443336 7.492219 6.411746 6.244078 19 C 6.529643 6.999290 8.081913 6.839287 6.684982 20 C 6.282084 6.480844 7.566351 6.149673 6.162385 21 C 5.123093 5.248377 6.325036 4.816790 5.056577 22 C 4.024857 4.480433 5.551893 4.188067 4.457620 23 H 3.225748 3.650116 4.684570 3.263313 3.832936 24 H 5.301304 5.145988 6.173821 4.541454 4.971940 25 H 7.172553 7.211721 8.280491 6.814660 6.828343 26 H 7.553165 8.022328 9.100653 7.890947 7.647817 27 H 6.271183 7.154118 8.162679 7.230640 6.959881 28 H 6.091750 7.273384 8.176306 7.368423 7.363974 29 H 6.544557 7.972755 8.651219 8.254483 8.244441 30 C 5.684626 7.180671 7.546597 7.651396 7.639938 31 C 6.485639 7.955751 8.269313 8.307000 8.550505 32 C 7.611699 9.057111 9.254223 9.463025 9.674752 33 C 8.004150 9.436089 9.564128 9.981599 9.967524 34 C 7.370169 8.792605 8.946751 9.443105 9.198430 35 C 6.200527 7.653394 7.923812 8.284433 8.007703 36 H 5.939069 7.340443 7.637109 8.056804 7.558139 37 H 7.956257 9.325585 9.423374 10.059023 9.659409 38 H 8.972941 10.376876 10.439363 10.938678 10.923984 39 H 8.348141 9.762340 9.933874 10.091989 10.448846 40 H 6.454462 7.887755 8.258660 8.097770 8.543842 41 O 4.418224 5.800943 5.895947 6.395088 6.383971 42 H 3.594795 4.059774 3.426276 4.771639 4.766740 43 H 4.276322 5.140545 4.748319 5.963079 5.681707 44 H 4.281437 5.150678 4.758415 5.702568 5.964892 16 17 18 19 20 16 O 0.000000 17 C 2.449147 0.000000 18 C 3.675169 1.424023 0.000000 19 C 4.270714 2.468551 1.422988 0.000000 20 C 3.931925 2.850867 2.463658 1.421977 0.000000 21 C 2.819448 2.467614 2.842938 2.462452 1.422392 22 C 1.794812 1.424305 2.462361 2.845276 2.465492 23 H 1.332769 2.183963 3.450227 3.933712 3.449300 24 H 3.179186 3.454094 3.932791 3.449573 2.181650 25 H 4.834282 3.940748 3.451159 2.182002 1.089881 26 H 5.317958 3.454909 2.182579 1.089843 2.181725 27 H 4.464965 2.182241 1.089826 2.181172 3.449875 28 H 4.826804 2.699859 2.615910 3.917790 4.930820 29 H 6.150041 4.701900 4.984345 6.359670 7.303924 30 C 6.322324 5.913002 6.681820 8.093748 8.760209 31 C 7.176249 6.731142 7.540309 8.926895 9.540916 32 C 8.503806 8.135261 8.915928 10.313170 10.953821 33 C 9.033655 8.758661 9.482824 10.902087 11.604251 34 C 8.371476 8.146793 8.815607 10.231109 10.971426 35 C 7.019101 6.745268 7.421606 8.832151 9.561311 36 H 6.688213 6.470530 7.072555 8.452135 9.207005 37 H 9.027012 8.872692 9.486377 10.887263 11.657512 38 H 10.091516 9.848363 10.561746 11.982146 12.693504 39 H 9.242811 8.853937 9.650475 11.023088 11.628188 40 H 6.976530 6.444544 7.290940 8.626147 9.169607 41 O 5.846094 6.342386 7.410969 8.730352 9.103490 42 H 5.933933 7.700075 8.990234 9.986072 9.855508 43 H 6.410073 7.752209 8.918516 10.066909 10.186374 44 H 6.418421 7.751419 9.040874 10.176559 10.187522 21 22 23 24 25 21 C 0.000000 22 C 1.423414 0.000000 23 H 2.179168 1.088457 0.000000 24 H 1.089855 2.182474 2.507864 0.000000 25 H 2.182424 3.452698 4.349282 2.512298 0.000000 26 H 3.449919 3.935118 5.023553 4.350532 2.512509 27 H 3.932762 3.449929 4.352255 5.022615 4.350559 28 H 4.975600 4.031810 4.573139 5.991964 5.926026 29 H 7.115445 5.918681 6.107058 8.049329 8.341875 30 C 8.191269 6.799660 6.574090 8.943243 9.849265 31 C 8.917233 7.528958 7.227268 9.616480 10.620903 32 C 10.330662 8.936166 8.606853 11.019608 12.035402 33 C 11.023205 9.621731 9.322569 11.742878 12.692759 34 C 10.444734 9.062516 8.825931 11.198309 12.054548 35 C 9.049328 7.678686 7.487006 9.820929 10.642782 36 H 8.756201 7.433130 7.310514 9.548531 10.269603 37 H 11.167229 9.806209 9.592383 11.928937 12.729872 38 H 12.109335 10.705698 10.388915 12.820299 13.781841 39 H 10.978198 9.599211 9.234105 11.631296 12.697786 40 H 8.513571 7.157594 6.833402 9.173754 10.229566 41 O 8.259697 6.850217 6.330718 8.809254 10.172076 42 H 8.697459 7.533068 6.682731 8.828877 10.765114 43 H 9.185782 7.910319 7.219030 9.514337 11.169011 44 H 9.065355 7.768841 6.940946 9.307675 11.170674 26 27 28 29 30 26 H 0.000000 27 H 2.510804 0.000000 28 H 4.390924 2.065647 0.000000 29 H 6.840468 4.388439 2.499670 0.000000 30 C 8.784266 6.352340 4.715102 2.737016 0.000000 31 C 9.631741 7.244464 5.401342 3.301414 1.423111 32 C 10.990023 8.565831 6.713966 4.437192 2.464938 33 C 11.540642 9.062920 7.351118 5.007006 2.846307 34 C 10.843428 8.366993 6.862683 4.654165 2.464888 35 C 9.464314 7.008421 5.585317 3.587931 1.423216 36 H 9.050549 6.642229 5.492672 3.814798 2.182644 37 H 11.461635 9.000340 7.632063 5.483752 3.451973 38 H 12.606648 10.120554 8.396884 6.007577 3.936157 39 H 11.705553 9.324742 7.394740 5.156331 3.452012 40 H 9.357290 7.075348 5.157575 3.326755 2.182564 41 O 9.576813 7.358135 6.078460 4.717369 2.258472 42 H 10.975733 9.334598 8.677433 8.134067 6.071957 43 H 10.976034 9.056010 8.234836 7.290849 4.973499 44 H 11.153113 9.267848 8.236625 7.292634 4.973108 31 32 33 34 35 31 C 0.000000 32 C 1.423064 0.000000 33 C 2.464772 1.422961 0.000000 34 C 2.846001 2.464685 1.423083 0.000000 35 C 2.464780 2.846019 2.464753 1.422892 0.000000 36 H 3.451870 3.935840 3.451850 2.182445 1.089821 37 H 3.935848 3.451808 2.182624 1.089847 2.182405 38 H 3.451904 2.182546 1.089850 2.182662 3.451860 39 H 2.182574 1.089848 2.182525 3.451834 3.935867 40 H 1.089837 2.182622 3.451872 3.935838 3.451902 41 O 2.868996 3.522650 3.668411 3.213551 2.479780 42 H 6.585341 7.132630 7.203197 6.737167 6.154844 43 H 5.595511 5.968996 5.777154 5.177086 4.741622 44 H 5.195451 5.595132 5.775692 5.576619 5.175531 36 37 38 39 40 36 H 0.000000 37 H 2.512659 0.000000 38 H 4.352387 2.512968 0.000000 39 H 5.025688 4.352402 2.512851 0.000000 40 H 4.352433 5.025685 4.352440 2.512871 0.000000 41 O 2.835817 3.926702 4.576753 4.369868 3.423195 42 H 6.098927 7.103077 7.869289 7.754962 6.847062 43 H 4.662491 5.419019 6.401034 6.704682 6.109485 44 H 5.417136 6.079537 6.399328 6.109492 5.450725 41 42 43 44 41 O 0.000000 42 H 3.872167 0.000000 43 H 2.781196 1.779671 0.000000 44 H 2.780457 1.779687 1.780110 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386763 3.772447 -0.067475 2 8 0 -1.314765 2.723149 -0.046734 3 6 0 -1.708789 1.291672 -0.019816 4 6 0 -0.717246 0.098746 0.002279 5 6 0 -1.369878 -1.171512 0.024353 6 6 0 -0.635658 -2.380688 0.042365 7 6 0 0.775329 -2.346102 0.040968 8 6 0 1.462472 -1.104560 0.022717 9 6 0 0.744125 0.143713 -0.000381 10 6 0 1.626370 1.422486 -0.034171 11 8 0 1.091589 2.807751 -0.060426 12 6 0 2.053046 3.958921 -0.098473 13 1 0 1.496553 4.895241 -0.113808 14 1 0 2.690403 3.929182 0.785391 15 1 0 2.670587 3.888345 -0.994159 16 8 0 2.888627 1.292710 -0.049260 17 6 0 3.004995 -1.152392 0.029854 18 6 0 3.667532 -2.261021 -0.570001 19 6 0 5.088852 -2.329756 -0.574383 20 6 0 5.852536 -1.289920 0.023569 21 6 0 5.194181 -0.182678 0.626713 22 6 0 3.772443 -0.113728 0.630558 23 1 0 3.273940 0.733682 1.097603 24 1 0 5.778894 0.613340 1.087418 25 1 0 6.941164 -1.342109 0.021122 26 1 0 5.591961 -3.179396 -1.035631 27 1 0 3.084048 -3.059159 -1.028524 28 1 0 1.340303 -3.277786 0.057043 29 1 0 -1.158674 -3.336637 0.058085 30 6 0 -2.907477 -1.231417 0.026566 31 6 0 -3.608553 -1.467168 1.242362 32 6 0 -5.030523 -1.522906 1.244608 33 6 0 -5.751591 -1.343024 0.031134 34 6 0 -5.050625 -1.107422 -1.184721 35 6 0 -3.628829 -1.051641 -1.187055 36 1 0 -3.092091 -0.871222 -2.118222 37 1 0 -5.602817 -0.969694 -2.114173 38 1 0 -6.840603 -1.385732 0.032874 39 1 0 -5.567259 -1.703406 2.175792 40 1 0 -3.056318 -1.604989 2.171764 41 8 0 -2.951293 1.026238 -0.015443 42 1 0 -1.926929 4.759791 -0.085737 43 1 0 -3.005696 3.643155 -0.955572 44 1 0 -3.006423 3.676305 0.824229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3572478 0.1293566 0.0992582 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2194.6231088417 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 3.19D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999961 -0.000524 -0.000964 -0.008746 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1149.85306539 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015144036 -0.000054942 0.034688159 2 8 0.036988425 0.000545926 0.030562122 3 6 0.043538135 -0.000918568 -0.074391354 4 6 -0.024148879 0.000280508 -0.006274818 5 6 0.014101876 0.000058146 -0.015521756 6 6 -0.022954078 0.000563747 -0.003336468 7 6 0.010965620 -0.000018439 -0.023011226 8 6 -0.028433090 -0.002457987 0.010451501 9 6 0.003592936 -0.001820976 -0.022091307 10 6 -0.049885754 0.021299091 -0.027834931 11 8 0.002710614 -0.007367377 0.051106609 12 6 0.020196098 0.000054721 0.030551035 13 1 0.012375402 -0.000302206 -0.000003257 14 1 -0.001201531 -0.001200675 0.001194521 15 1 -0.000791948 0.001315634 0.002046120 16 8 0.044596946 0.109620524 -0.174716606 17 6 0.018519967 0.003104241 0.013500413 18 6 -0.021118560 -0.010712557 -0.009125082 19 6 -0.002238077 -0.008055673 -0.013497596 20 6 0.019633099 0.004791781 -0.012970576 21 6 0.017047604 0.009833672 0.011131445 22 6 -0.006597488 -0.043176984 0.093833399 23 1 -0.005993229 -0.072215083 0.060976397 24 1 0.003075626 -0.000886232 0.000987483 25 1 0.001682954 0.000312200 -0.001013329 26 1 0.000503168 -0.001053926 -0.002437082 27 1 -0.003918302 0.000559202 -0.000590291 28 1 -0.000711974 -0.002119483 -0.005234436 29 1 -0.001876925 -0.000014862 -0.003610402 30 6 0.010315258 -0.001937046 0.014689366 31 6 0.011503693 0.018889353 -0.002166222 32 6 -0.009867960 0.021483359 0.000744508 33 6 -0.017725809 -0.003955726 0.009516684 34 6 -0.012940481 -0.017331890 0.012945114 35 6 0.029386072 -0.010078785 0.005457936 36 1 0.000724621 -0.002723905 -0.000583574 37 1 -0.001215606 -0.001853673 0.001095859 38 1 -0.002117122 -0.000073825 0.001173691 39 1 -0.001438121 0.001921669 0.000524712 40 1 0.000146212 0.002331936 -0.001227322 41 8 -0.098696616 -0.006607405 0.001902974 42 1 -0.007139399 -0.000013205 0.010090039 43 1 0.002085386 0.000941439 0.000236079 44 1 0.002177202 -0.000955718 0.000231469 ------------------------------------------------------------------- Cartesian Forces: Max 0.174716606 RMS 0.027930461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.397968252 RMS 0.063742595 Search for a local minimum. Step number 2 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.58D-01 DEPred=-7.93D-01 R= 3.25D-01 Trust test= 3.25D-01 RLast= 3.04D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00280 Eigenvalues --- 0.00281 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01246 0.01269 0.01291 0.01293 0.01294 Eigenvalues --- 0.01372 0.01760 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 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.09984 0.09985 0.09993 Eigenvalues --- 0.09993 0.15993 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 0.21995 Eigenvalues --- 0.22000 0.22000 0.22000 0.22396 0.23129 Eigenvalues --- 0.23483 0.23568 0.24500 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28445 Eigenvalues --- 0.28511 0.28519 0.28519 0.32075 0.32369 Eigenvalues --- 0.32377 0.32377 0.34807 0.34812 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 0.34813 Eigenvalues --- 0.36974 0.38378 0.38390 0.38579 0.38583 Eigenvalues --- 0.38743 0.41526 0.41708 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74144 0.74643 Eigenvalues --- 9.98977 RFO step: Lambda=-7.35729047D-01 EMin= 2.36329708D-03 Quartic linear search produced a step of -0.07289. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.25592988 RMS(Int)= 0.00920802 Iteration 2 RMS(Cart)= 0.03939704 RMS(Int)= 0.00029426 Iteration 3 RMS(Cart)= 0.00068455 RMS(Int)= 0.00021638 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00021638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83499 -0.04069 -0.00003 -0.01306 -0.01309 2.82190 R2 2.05853 0.00027 0.00009 -0.00044 -0.00034 2.05818 R3 2.06016 0.00185 -0.00003 0.00073 0.00071 2.06086 R4 2.06002 0.00191 -0.00002 0.00070 0.00068 2.06071 R5 2.80617 -0.08796 0.00207 -0.04017 -0.03810 2.76807 R6 2.93165 -0.00419 -0.00156 0.00725 0.00569 2.93733 R7 2.40099 -0.09399 0.00061 -0.02551 -0.02490 2.37609 R8 2.69905 0.00199 -0.00052 0.00339 0.00281 2.70186 R9 2.76290 0.02087 -0.00517 0.03629 0.03112 2.79402 R10 2.67349 -0.06901 0.00134 -0.02896 -0.02768 2.64580 R11 2.90785 -0.01435 0.00017 -0.00578 -0.00561 2.90224 R12 2.66718 -0.05899 0.00180 -0.02845 -0.02665 2.64053 R13 2.05939 -0.00344 0.00003 -0.00126 -0.00123 2.05816 R14 2.68176 -0.00248 0.00074 -0.00482 -0.00402 2.67774 R15 2.05927 -0.00523 0.00004 -0.00188 -0.00184 2.05743 R16 2.72195 0.18465 -0.00219 0.06830 0.06617 2.78812 R17 2.91638 0.05961 -0.00045 0.02261 0.02216 2.93854 R18 2.93654 0.02376 -0.00192 0.01865 0.01673 2.95327 R19 2.80651 -0.08936 0.00205 -0.04049 -0.03844 2.76807 R20 2.39806 -0.13917 0.00083 -0.03728 -0.03646 2.36161 R21 2.83524 -0.03997 -0.00005 -0.01273 -0.01277 2.82247 R22 2.05851 -0.00006 0.00009 -0.00054 -0.00045 2.05806 R23 2.06000 0.00195 -0.00001 0.00070 0.00069 2.06068 R24 2.06023 0.00213 -0.00003 0.00085 0.00082 2.06105 R25 2.69101 -0.00698 0.00007 -0.00238 -0.00229 2.68872 R26 2.69155 0.01053 0.00003 0.00314 0.00318 2.69473 R27 2.68906 -0.02533 0.00021 -0.00881 -0.00860 2.68045 R28 2.05947 -0.00322 0.00002 -0.00116 -0.00113 2.05834 R29 2.68715 -0.04249 0.00035 -0.01481 -0.01448 2.67267 R30 2.05950 -0.00265 0.00002 -0.00096 -0.00094 2.05856 R31 2.68793 -0.03490 0.00029 -0.01216 -0.01189 2.67604 R32 2.05958 -0.00196 0.00002 -0.00072 -0.00070 2.05888 R33 2.68986 -0.01755 0.00015 -0.00603 -0.00588 2.68398 R34 2.05953 -0.00251 0.00002 -0.00091 -0.00089 2.05864 R35 2.05689 -0.02269 0.00021 -0.00840 -0.00819 2.04869 R36 2.68929 -0.02363 0.00019 -0.00813 -0.00794 2.68135 R37 2.68949 -0.01700 0.00018 -0.00607 -0.00590 2.68359 R38 2.68920 -0.02294 0.00020 -0.00797 -0.00778 2.68143 R39 2.05949 -0.00251 0.00002 -0.00092 -0.00090 2.05859 R40 2.68901 -0.02637 0.00021 -0.00909 -0.00888 2.68013 R41 2.05951 -0.00243 0.00002 -0.00089 -0.00087 2.05865 R42 2.68924 -0.02182 0.00020 -0.00764 -0.00745 2.68179 R43 2.05952 -0.00242 0.00002 -0.00089 -0.00086 2.05865 R44 2.68888 -0.02929 0.00022 -0.01001 -0.00979 2.67909 R45 2.05951 -0.00243 0.00002 -0.00089 -0.00087 2.05864 R46 2.05946 -0.00275 0.00002 -0.00101 -0.00099 2.05848 A1 1.90980 -0.01903 0.00006 -0.00768 -0.00762 1.90218 A2 1.91133 0.00280 -0.00005 0.00137 0.00131 1.91265 A3 1.91048 0.00282 0.00001 0.00105 0.00105 1.91153 A4 1.91080 0.00638 -0.00001 0.00248 0.00247 1.91327 A5 1.91092 0.00643 -0.00002 0.00255 0.00252 1.91344 A6 1.91047 0.00060 0.00001 0.00024 0.00025 1.91072 A7 2.07703 -0.04289 0.00127 -0.02193 -0.02066 2.05637 A8 2.17965 -0.03469 -0.00621 0.02196 0.01575 2.19540 A9 2.04985 -0.01893 0.00325 -0.02443 -0.02118 2.02867 A10 2.05369 0.05363 0.00297 0.00246 0.00543 2.05912 A11 1.97366 0.02460 0.00880 -0.03985 -0.03102 1.94264 A12 2.23339 -0.07922 -0.01013 0.02772 0.01761 2.25100 A13 2.07613 0.05457 0.00133 0.01210 0.01334 2.08948 A14 2.12139 -0.02118 -0.00197 0.00220 0.00008 2.12147 A15 2.08430 0.08686 0.00074 0.02691 0.02771 2.11201 A16 2.07749 -0.06570 0.00123 -0.02912 -0.02782 2.04967 A17 2.09193 0.01495 0.00018 0.00266 0.00275 2.09468 A18 2.09537 -0.00971 -0.00007 -0.00229 -0.00232 2.09305 A19 2.09589 -0.00525 -0.00011 -0.00037 -0.00044 2.09544 A20 2.10076 0.08114 -0.00046 0.03106 0.03061 2.13137 A21 2.09132 -0.03992 0.00022 -0.01524 -0.01506 2.07626 A22 2.09109 -0.04130 0.00024 -0.01586 -0.01567 2.07542 A23 2.11402 -0.08299 -0.00143 -0.02030 -0.02165 2.09237 A24 2.04518 -0.31499 0.00359 -0.13016 -0.12662 1.91856 A25 2.12399 0.39797 -0.00216 0.15046 0.14824 2.27222 A26 2.06212 -0.04673 0.00235 -0.02783 -0.02551 2.03662 A27 2.20536 -0.29420 -0.00809 -0.05914 -0.06729 2.13806 A28 2.01569 0.34069 0.00574 0.08686 0.09247 2.10816 A29 2.16944 -0.09910 -0.00547 -0.00464 -0.01029 2.15915 A30 2.07240 0.18494 0.00160 0.05580 0.05721 2.12961 A31 2.04132 -0.08634 0.00387 -0.05141 -0.04770 1.99362 A32 2.07758 -0.03834 0.00123 -0.02012 -0.01889 2.05869 A33 1.90974 -0.01928 0.00007 -0.00781 -0.00774 1.90199 A34 1.91047 0.00357 0.00001 0.00133 0.00134 1.91181 A35 1.91150 0.00237 -0.00006 0.00127 0.00121 1.91270 A36 1.91087 0.00586 -0.00002 0.00230 0.00228 1.91315 A37 1.91076 0.00654 -0.00001 0.00252 0.00251 1.91326 A38 1.91047 0.00094 0.00001 0.00038 0.00039 1.91086 A39 2.07969 -0.12840 0.00107 -0.05085 -0.04987 2.02982 A40 2.11520 0.18318 -0.00152 0.07222 0.07055 2.18575 A41 2.08828 -0.05504 0.00045 -0.02151 -0.02110 2.06719 A42 2.09857 0.03730 -0.00030 0.01503 0.01474 2.11331 A43 2.09242 -0.01708 0.00014 -0.00687 -0.00674 2.08568 A44 2.09220 -0.02023 0.00016 -0.00817 -0.00802 2.08417 A45 2.09418 -0.00115 0.00002 -0.00085 -0.00085 2.09332 A46 2.09446 0.00005 -0.00000 0.00020 0.00021 2.09467 A47 2.09455 0.00111 -0.00001 0.00065 0.00065 2.09520 A48 2.09321 -0.00861 0.00009 -0.00395 -0.00392 2.08929 A49 2.09495 0.00404 -0.00004 0.00186 0.00183 2.09678 A50 2.09503 0.00455 -0.00005 0.00208 0.00205 2.09708 A51 2.09573 0.01242 -0.00010 0.00488 0.00476 2.10050 A52 2.09380 -0.00534 0.00004 -0.00208 -0.00203 2.09178 A53 2.09365 -0.00709 0.00005 -0.00281 -0.00275 2.09090 A54 2.09639 0.01496 -0.00015 0.00634 0.00618 2.10257 A55 2.09664 0.02484 -0.00016 0.01051 0.01030 2.10693 A56 2.09015 -0.03993 0.00031 -0.01691 -0.01667 2.07349 A57 2.09432 -0.00229 0.00001 -0.00084 -0.00084 2.09349 A58 2.09476 0.00524 -0.00003 0.00196 0.00193 2.09670 A59 2.09410 -0.00295 0.00002 -0.00112 -0.00110 2.09299 A60 2.09450 0.00069 -0.00001 0.00031 0.00030 2.09480 A61 2.09426 -0.00098 0.00001 -0.00043 -0.00042 2.09384 A62 2.09442 0.00029 -0.00000 0.00012 0.00012 2.09454 A63 2.09445 0.00102 -0.00000 0.00037 0.00037 2.09482 A64 2.09433 -0.00086 0.00000 -0.00034 -0.00033 2.09400 A65 2.09440 -0.00016 -0.00000 -0.00004 -0.00004 2.09436 A66 2.09431 -0.00080 0.00001 -0.00036 -0.00035 2.09396 A67 2.09443 0.00032 -0.00000 0.00015 0.00015 2.09458 A68 2.09444 0.00047 -0.00000 0.00021 0.00021 2.09465 A69 2.09449 0.00113 -0.00001 0.00042 0.00041 2.09490 A70 2.09439 -0.00011 0.00000 -0.00002 -0.00002 2.09437 A71 2.09431 -0.00101 0.00001 -0.00040 -0.00039 2.09392 A72 2.09452 0.00091 -0.00001 0.00038 0.00037 2.09489 A73 2.09426 -0.00100 0.00001 -0.00043 -0.00042 2.09384 A74 2.09441 0.00009 -0.00000 0.00005 0.00005 2.09446 D1 3.14143 0.00000 0.00001 -0.00006 -0.00005 3.14138 D2 -1.04724 -0.00213 0.00000 -0.00089 -0.00089 -1.04813 D3 1.04729 0.00205 -0.00001 0.00088 0.00087 1.04817 D4 3.14056 0.00211 0.00008 0.00061 0.00068 3.14124 D5 -0.00022 -0.00210 0.00002 -0.00106 -0.00103 -0.00125 D6 -3.14015 0.01183 -0.00010 0.00600 0.00581 -3.13435 D7 -0.00125 -0.00873 0.00009 -0.00449 -0.00432 -0.00557 D8 0.00062 0.01601 -0.00005 0.00766 0.00753 0.00815 D9 3.13953 -0.00455 0.00015 -0.00284 -0.00259 3.13693 D10 3.13815 -0.02111 0.00025 -0.01093 -0.01026 3.12789 D11 -0.00183 -0.00838 0.00013 -0.00447 -0.00392 -0.00575 D12 -0.00102 -0.00236 0.00007 -0.00150 -0.00121 -0.00223 D13 -3.14100 0.01037 -0.00004 0.00495 0.00513 -3.13587 D14 -3.14127 -0.00992 -0.00002 -0.00419 -0.00436 3.13756 D15 -0.00618 -0.05432 0.00045 -0.02725 -0.02579 -0.03196 D16 -0.00251 -0.03159 0.00018 -0.01529 -0.01528 -0.01778 D17 3.13258 -0.07599 0.00066 -0.03835 -0.03670 3.09588 D18 0.00187 0.01698 -0.00014 0.00848 0.00846 0.01033 D19 -3.14057 0.00620 -0.00007 0.00322 0.00324 -3.13734 D20 -3.14133 0.00444 -0.00002 0.00210 0.00239 -3.13895 D21 -0.00059 -0.00635 0.00004 -0.00316 -0.00284 -0.00343 D22 -1.75753 -0.00420 0.00006 -0.00217 -0.00207 -1.75961 D23 1.38449 0.00461 0.00003 0.00204 0.00211 1.38659 D24 1.38563 0.00817 -0.00006 0.00409 0.00399 1.38963 D25 -1.75553 0.01698 -0.00009 0.00830 0.00817 -1.74736 D26 0.00092 0.00379 -0.00007 0.00205 0.00210 0.00302 D27 3.13927 -0.02552 0.00017 -0.01257 -0.01220 3.12707 D28 -3.13982 0.01458 -0.00013 0.00731 0.00733 -3.13249 D29 -0.00147 -0.01473 0.00011 -0.00730 -0.00696 -0.00844 D30 -0.00458 -0.03908 0.00033 -0.01957 -0.01939 -0.02397 D31 3.13618 -0.05611 0.00039 -0.02774 -0.02657 3.10960 D32 3.14026 -0.00977 0.00010 -0.00496 -0.00511 3.13515 D33 -0.00217 -0.02681 0.00016 -0.01313 -0.01229 -0.01446 D34 0.00530 0.05219 -0.00039 0.02580 0.02513 0.03044 D35 -3.13049 0.09400 -0.00081 0.04687 0.04675 -3.08374 D36 -3.13541 0.07035 -0.00045 0.03448 0.03413 -3.10129 D37 0.01198 0.11217 -0.00087 0.05555 0.05574 0.06772 D38 0.52314 0.11917 -0.00097 0.06054 0.05943 0.58257 D39 -2.61241 0.17080 -0.00141 0.08649 0.08524 -2.52717 D40 -2.61930 0.10179 -0.00091 0.05224 0.05117 -2.56812 D41 0.52835 0.15341 -0.00135 0.07819 0.07698 0.60533 D42 0.00718 0.04800 -0.00052 0.02492 0.02422 0.03140 D43 -3.12620 0.12172 -0.00112 0.06226 0.06159 -3.06462 D44 -3.14076 0.00343 -0.00006 0.00204 0.00152 -3.13924 D45 0.00904 0.07716 -0.00066 0.03937 0.03890 0.04793 D46 -3.13666 0.03614 -0.00036 0.01868 0.01763 -3.11904 D47 -0.00314 -0.03521 0.00023 -0.01759 -0.01667 -0.01982 D48 -3.14144 -0.00022 -0.00001 -0.00004 -0.00005 -3.14149 D49 -1.04741 -0.00265 0.00002 -0.00118 -0.00117 -1.04857 D50 1.04722 0.00214 -0.00000 0.00088 0.00088 1.04810 D51 -3.13967 0.01543 -0.00014 0.00787 0.00680 -3.13287 D52 0.00328 0.02752 -0.00024 0.01389 0.01289 0.01617 D53 -0.00403 -0.03454 0.00029 -0.01734 -0.01683 -0.02086 D54 3.13891 -0.02245 0.00020 -0.01132 -0.01075 3.12817 D55 3.13908 -0.02159 0.00018 -0.01084 -0.01142 3.12766 D56 0.00163 0.01396 -0.00012 0.00691 0.00631 0.00794 D57 0.00357 0.03053 -0.00026 0.01534 0.01498 0.01855 D58 -3.13389 0.06608 -0.00056 0.03308 0.03271 -3.10118 D59 0.00170 0.01459 -0.00012 0.00732 0.00709 0.00879 D60 -3.14028 0.01143 -0.00010 0.00572 0.00566 -3.13462 D61 -3.14124 0.00250 -0.00003 0.00130 0.00101 -3.14024 D62 -0.00004 -0.00066 0.00000 -0.00030 -0.00042 -0.00047 D63 0.00111 0.00964 -0.00008 0.00482 0.00485 0.00596 D64 3.14099 -0.00515 0.00004 -0.00258 -0.00245 3.13854 D65 -3.14009 0.01281 -0.00011 0.00643 0.00628 -3.13381 D66 -0.00022 -0.00199 0.00002 -0.00098 -0.00102 -0.00123 D67 -0.00157 -0.01357 0.00011 -0.00680 -0.00660 -0.00817 D68 3.13886 -0.02354 0.00020 -0.01178 -0.01166 3.12720 D69 -3.14145 0.00122 -0.00001 0.00061 0.00070 -3.14074 D70 -0.00102 -0.00875 0.00007 -0.00438 -0.00436 -0.00538 D71 -0.00078 -0.00667 0.00006 -0.00335 -0.00351 -0.00429 D72 3.13669 -0.04193 0.00036 -0.02097 -0.02084 3.11585 D73 -3.14121 0.00330 -0.00003 0.00163 0.00155 -3.13966 D74 -0.00374 -0.03196 0.00027 -0.01598 -0.01578 -0.01952 D75 -3.14135 0.00485 -0.00002 0.00232 0.00230 -3.13905 D76 0.00028 0.00559 -0.00002 0.00267 0.00265 0.00293 D77 -0.00018 -0.00395 0.00001 -0.00189 -0.00187 -0.00206 D78 3.14145 -0.00321 0.00001 -0.00153 -0.00152 3.13993 D79 3.14132 -0.00524 0.00002 -0.00251 -0.00249 3.13883 D80 -0.00029 -0.00558 0.00002 -0.00267 -0.00265 -0.00294 D81 0.00016 0.00357 -0.00001 0.00170 0.00169 0.00184 D82 -3.14145 0.00322 -0.00001 0.00153 0.00152 -3.13993 D83 0.00009 0.00176 -0.00001 0.00084 0.00083 0.00092 D84 -3.14154 0.00112 -0.00000 0.00053 0.00053 -3.14101 D85 -3.14154 0.00102 -0.00000 0.00049 0.00048 -3.14106 D86 0.00002 0.00038 -0.00000 0.00018 0.00018 0.00020 D87 0.00004 0.00083 -0.00000 0.00040 0.00039 0.00043 D88 3.14157 -0.00038 0.00000 -0.00018 -0.00018 3.14139 D89 -3.14153 0.00147 -0.00000 0.00070 0.00070 -3.14083 D90 0.00001 0.00026 -0.00000 0.00012 0.00012 0.00014 D91 -0.00006 -0.00122 0.00000 -0.00058 -0.00058 -0.00064 D92 3.14153 -0.00133 0.00000 -0.00063 -0.00063 3.14091 D93 3.14158 -0.00001 0.00000 -0.00001 -0.00001 3.14158 D94 -0.00000 -0.00012 0.00000 -0.00006 -0.00006 -0.00006 D95 -0.00003 -0.00098 0.00000 -0.00046 -0.00046 -0.00050 D96 3.14158 -0.00064 0.00000 -0.00030 -0.00030 3.14128 D97 3.14156 -0.00087 0.00000 -0.00042 -0.00041 3.14114 D98 -0.00002 -0.00053 0.00000 -0.00025 -0.00025 -0.00027 Item Value Threshold Converged? Maximum Force 0.397968 0.000450 NO RMS Force 0.063743 0.000300 NO Maximum Displacement 1.435104 0.001800 NO RMS Displacement 0.287259 0.001200 NO Predicted change in Energy=-3.016192D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955036 -0.005769 -0.433013 2 8 0 0.443260 -0.010714 0.969826 3 6 0 1.425976 -0.009133 2.056061 4 6 0 1.100759 -0.013140 3.576022 5 6 0 2.294560 -0.000583 4.362729 6 6 0 2.249699 0.014815 5.762024 7 6 0 1.018127 0.005708 6.422042 8 6 0 -0.212546 -0.022586 5.720233 9 6 0 -0.217839 -0.012800 4.244865 10 6 0 -1.562597 0.034130 3.450019 11 8 0 -1.642561 0.043278 1.987433 12 6 0 -2.996156 0.119512 1.360718 13 1 0 -2.885443 0.116869 0.277283 14 1 0 -3.590276 -0.740970 1.670086 15 1 0 -3.493837 1.037435 1.675787 16 8 0 -2.669385 0.115537 4.024617 17 6 0 -1.396045 -0.072842 6.727633 18 6 0 -1.207333 0.618288 7.956907 19 6 0 -2.217040 0.629807 8.953059 20 6 0 -3.431018 -0.062483 8.735628 21 6 0 -3.628159 -0.770280 7.525050 22 6 0 -2.618146 -0.779577 6.526532 23 1 0 -2.785548 -1.349413 5.619566 24 1 0 -4.556903 -1.315445 7.360766 25 1 0 -4.207626 -0.058148 9.499759 26 1 0 -2.056653 1.170040 9.885311 27 1 0 -0.275185 1.153275 8.133839 28 1 0 1.003429 0.004129 7.510687 29 1 0 3.175732 0.028161 6.335171 30 6 0 3.679495 0.006947 3.698971 31 6 0 4.427124 -1.195456 3.606313 32 6 0 5.708171 -1.189724 2.996145 33 6 0 6.242714 0.018067 2.479451 34 6 0 5.496078 1.221265 2.573335 35 6 0 4.215978 1.216178 3.182619 36 1 0 3.643361 2.140019 3.254724 37 1 0 5.906573 2.149326 2.177157 38 1 0 7.226333 0.022242 2.011209 39 1 0 6.281292 -2.113425 2.924917 40 1 0 4.017007 -2.123207 4.003540 41 8 0 2.635227 -0.005083 1.711561 42 1 0 0.108974 -0.007867 -1.118876 43 1 0 1.558673 0.887238 -0.598809 44 1 0 1.565379 -0.893617 -0.601395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.493284 0.000000 3 C 2.533236 1.464800 0.000000 4 C 4.011689 2.687856 1.554369 0.000000 5 C 4.979306 3.865127 2.464798 1.429764 0.000000 6 C 6.328906 5.121429 3.796479 2.469706 1.400098 7 C 6.855355 5.482463 4.385014 2.847281 2.422826 8 C 6.263064 4.795476 4.013863 2.514459 2.851119 9 C 4.822678 3.341098 2.737335 1.478531 2.515192 10 C 4.627959 3.190114 3.297962 2.666754 3.963824 11 O 3.550842 2.321441 3.069751 3.170584 4.598355 12 C 4.341093 3.464006 4.478315 4.659387 6.084256 13 H 3.907537 3.402376 4.665647 5.175750 6.598264 14 H 5.061957 4.158492 5.084028 5.115480 6.513815 15 H 5.032672 4.134941 5.044252 5.081823 6.465499 16 O 5.746443 4.363055 4.545628 3.798919 4.976801 17 C 7.537038 6.044771 5.458155 4.021225 4.383898 18 C 8.686544 7.206900 6.492146 4.991808 5.056122 19 C 9.927959 8.439163 7.826135 6.350882 6.467074 20 C 10.163890 8.678732 8.258926 6.867385 7.204743 21 C 9.215255 7.753990 7.485551 6.207315 6.758055 22 C 7.861404 6.390645 6.077303 4.808658 5.424348 23 H 7.240930 5.816993 5.677311 4.589672 5.404302 24 H 9.635337 8.218764 8.101925 6.930327 7.593394 25 H 11.194453 9.715593 9.335337 7.954347 8.286785 26 H 10.812984 9.334325 8.649642 7.153761 7.127575 27 H 8.731998 7.293430 6.417518 4.901780 4.707043 28 H 7.943854 6.564821 5.470984 3.935907 3.402452 29 H 7.123268 6.021199 4.623183 3.452552 2.160513 30 C 4.949357 4.233410 2.788864 2.581743 1.535799 31 C 5.457738 4.921976 3.580158 3.530366 2.558850 32 C 5.979395 5.763273 4.540346 4.790495 3.864498 33 C 6.036766 5.992784 4.835386 5.257674 4.374358 34 C 5.582544 5.442424 4.283361 4.674180 3.865820 35 C 5.019929 4.542589 3.248790 3.372028 2.562229 36 H 5.042906 4.481859 3.312468 3.347260 2.762086 37 H 5.997927 5.997600 4.974873 5.452424 4.737666 38 H 6.730837 6.862626 5.800616 6.322384 5.463749 39 H 6.639798 6.505874 5.362561 5.627882 4.735551 40 H 5.791564 5.141762 3.869810 3.624866 2.757059 41 O 2.724379 2.314070 1.257372 2.414720 2.672970 42 H 1.089143 2.115285 3.437254 4.798513 5.901257 43 H 1.090562 2.123930 2.805249 4.295297 5.093782 44 H 1.090479 2.123065 2.804249 4.294406 5.096248 6 7 8 9 10 6 C 0.000000 7 C 1.397311 0.000000 8 C 2.462884 1.417001 0.000000 9 C 2.896771 2.503608 1.475410 0.000000 10 C 4.458626 3.936225 2.641917 1.562804 0.000000 11 O 5.421995 5.171694 3.997884 2.670014 1.464798 12 C 6.848463 6.460992 5.174365 4.006851 2.535263 13 H 7.514152 7.280678 6.065437 4.782742 3.438461 14 H 7.170807 6.661530 5.322483 4.305002 2.807209 15 H 7.122591 6.629421 5.314891 4.293637 2.807884 16 O 5.217865 4.399710 2.988352 2.464763 1.249708 17 C 3.772471 2.434705 1.555009 2.748802 3.283586 18 C 4.139174 2.771956 2.530421 3.893152 4.558454 19 C 5.523829 4.154739 3.859375 5.155273 5.573740 20 C 6.412398 5.015200 4.410529 5.522132 5.606960 21 C 6.186587 4.838054 3.934822 4.792043 4.638912 22 C 4.991137 3.721569 2.647653 3.399327 3.352795 23 H 5.218729 4.116827 2.896713 3.204601 2.848989 24 H 7.117261 5.805825 4.820401 5.498473 5.106973 25 H 7.461437 6.065057 5.499704 6.598058 6.603336 26 H 6.072950 4.775372 4.708605 6.049379 6.553424 27 H 3.646457 2.433068 2.685529 4.060436 4.984786 28 H 2.147353 1.088746 2.164494 3.486743 4.803584 29 H 1.089133 2.159469 3.444002 3.985898 5.547602 30 C 2.510092 3.807623 4.385699 3.935429 5.248070 31 C 3.294392 4.581744 5.231712 4.835505 6.116622 32 C 4.589337 5.929783 6.621008 6.169444 7.387007 33 C 5.169087 6.545264 7.223205 6.697491 7.865439 34 C 4.707678 6.028446 6.636152 6.079948 7.211293 35 C 3.458736 4.710132 5.252223 4.722021 5.904292 36 H 3.570061 4.634548 5.061977 4.530328 5.619155 37 H 5.547985 6.819901 7.396905 6.816057 7.866557 38 H 6.231818 7.615612 8.312388 7.772139 8.905931 39 H 5.369573 6.664946 7.372607 6.956551 8.149498 40 H 3.284323 4.401671 5.024815 4.737719 6.007701 41 O 4.068817 4.980337 4.917273 3.815452 4.543732 42 H 7.206247 7.595537 6.846678 5.373690 4.865256 43 H 6.457463 7.096593 6.625352 5.237102 5.182965 44 H 6.464258 7.101896 6.624401 5.238505 5.201817 11 12 13 14 15 11 O 0.000000 12 C 1.493587 0.000000 13 H 2.115369 1.089080 0.000000 14 H 2.123523 1.090466 1.781173 0.000000 15 H 2.124310 1.090659 1.781402 1.781026 0.000000 16 O 2.282478 2.683869 3.753557 2.669355 2.654548 17 C 4.748026 5.603671 6.622787 5.553361 5.581631 18 C 6.012876 6.852618 7.876808 6.859309 6.697482 19 C 7.013842 7.649252 8.716590 7.537008 7.399666 20 C 6.981969 7.389961 8.477818 7.099830 7.145287 21 C 5.938828 6.260203 7.339535 5.855160 6.123704 22 C 4.715111 5.257079 6.318874 4.952937 5.253389 23 H 4.054430 4.509976 5.540753 4.076295 4.663916 24 H 6.261966 6.363616 7.417616 5.800709 6.243808 25 H 7.938821 8.230626 9.318414 7.883599 7.932486 26 H 7.988588 8.640310 9.701044 8.572857 8.335429 27 H 6.393756 7.372077 8.343444 7.507202 7.216619 28 H 6.124469 7.337037 8.213292 7.467926 7.439031 29 H 6.489915 7.927529 8.569930 8.254298 8.198271 30 C 5.590614 7.074208 7.403948 7.584545 7.524087 31 C 6.402836 7.866189 8.141147 8.260401 8.453068 32 C 7.521373 8.952878 9.107667 9.403240 9.559316 33 C 7.900650 9.306910 9.390557 9.895398 9.822699 34 C 7.258863 8.648834 8.760219 9.339595 9.036479 35 C 6.093163 7.519101 7.751106 8.188760 7.857719 36 H 5.826090 7.193949 7.455439 7.945859 7.392452 37 H 7.839697 9.167622 9.221710 9.939873 9.479208 38 H 8.868951 10.243627 10.259799 10.848866 10.773355 39 H 8.265452 9.669735 9.798634 10.045203 10.346082 40 H 6.386631 7.822964 8.157620 8.076283 8.474720 41 O 4.286947 5.643677 5.705246 6.268982 6.217199 42 H 3.566462 3.975733 3.306261 4.690438 4.677932 43 H 4.201049 5.017531 4.594690 5.857527 5.542942 44 H 4.227373 5.067931 4.647901 5.635930 5.874537 16 17 18 19 20 16 O 0.000000 17 C 2.993856 0.000000 18 C 4.225312 1.422810 0.000000 19 C 4.975804 2.473917 1.418436 0.000000 20 C 4.775500 2.858892 2.452475 1.414314 0.000000 21 C 3.735900 2.470754 2.824008 2.447592 1.416100 22 C 2.657711 1.425990 2.447529 2.834658 2.460710 23 H 2.168740 2.188187 3.438862 3.918250 3.432588 24 H 4.091494 3.454843 3.913352 3.434291 2.174345 25 H 5.689774 3.948402 3.440889 2.175912 1.089511 26 H 5.986247 3.457179 2.178191 1.089344 2.174802 27 H 4.867730 2.176489 1.089226 2.171621 3.435040 28 H 5.065043 2.525188 2.337471 3.583759 4.601005 29 H 6.285831 4.589703 4.710576 6.024724 7.029904 30 C 6.358153 5.911030 6.510364 7.922280 8.713905 31 C 7.228701 6.701656 7.346049 8.721478 9.452190 32 C 8.540778 8.101932 8.700704 10.079904 10.850673 33 C 9.045581 8.741050 9.266390 10.670017 11.520735 34 C 8.366817 8.150722 8.618709 10.027108 10.923136 35 C 7.023432 6.761916 7.250076 8.661728 9.536636 36 H 6.673981 6.507954 6.924985 8.312404 9.216190 37 H 9.005357 8.886681 9.292860 10.687136 11.623091 38 H 10.098898 9.828485 10.336021 11.736086 12.601751 39 H 9.289361 8.807164 9.426700 10.774296 11.502161 40 H 7.051259 6.397329 7.102016 8.422599 9.061585 41 O 5.788237 6.435583 7.359226 8.739959 9.281172 42 H 5.847224 7.989807 9.192093 10.356681 10.471188 43 H 6.312532 7.957944 8.995744 10.274262 10.626886 44 H 6.352291 7.947223 9.122408 10.388219 10.622371 21 22 23 24 25 21 C 0.000000 22 C 1.420300 0.000000 23 H 2.162466 1.084123 0.000000 24 H 1.089385 2.177585 2.484075 0.000000 25 H 2.177702 3.447751 4.329615 2.505610 0.000000 26 H 3.435885 3.923988 5.007545 4.336152 2.506747 27 H 3.913198 3.436396 4.345910 5.002532 4.335593 28 H 4.695906 3.833871 4.445758 5.716734 5.578116 29 H 6.953147 5.853040 6.160086 7.915223 8.033432 30 C 8.285214 6.947950 6.879330 9.110198 9.790815 31 C 8.967991 7.637831 7.489962 9.737713 10.515944 32 C 10.385276 9.053143 8.891068 11.155154 11.912198 33 C 11.113672 9.773942 9.656078 11.926324 12.589683 34 C 10.570593 9.245094 9.190932 11.420018 11.990584 35 C 9.183312 7.865751 7.844892 10.041388 10.606001 36 H 8.920792 7.644295 7.687619 9.800211 10.269878 37 H 11.315263 10.008315 9.982201 12.180261 12.680318 38 H 12.200432 10.860241 10.730305 13.009682 13.668221 39 H 11.007384 9.692821 9.489597 11.737973 12.548710 40 H 8.525258 7.224686 7.034562 9.243126 10.105320 41 O 8.579755 7.168104 6.816490 9.238902 10.367424 42 H 9.448010 8.153832 7.455509 9.766499 11.462590 43 H 9.779963 8.425828 7.908417 10.276523 11.667263 44 H 9.645059 8.265726 7.605174 10.052675 11.664429 26 27 28 29 30 26 H 0.000000 27 H 2.498312 0.000000 28 H 4.045033 1.828581 0.000000 29 H 6.425359 4.050916 2.470084 0.000000 30 C 8.516277 6.051580 4.657307 2.683985 0.000000 31 C 9.330635 6.937344 5.329617 3.241895 1.418910 32 C 10.645261 8.227156 6.628798 4.364124 2.457948 33 C 11.182723 8.703092 7.263858 4.926769 2.838563 34 C 10.512439 8.014444 6.785481 4.578091 2.457966 35 C 9.180093 6.684990 5.524645 3.525915 1.420096 36 H 8.797483 6.335175 5.444675 3.764010 2.179141 37 H 11.125988 8.642241 7.555742 5.407950 3.444646 38 H 12.226723 9.748775 8.304765 5.924868 3.927956 39 H 11.346786 8.988415 7.305420 5.085344 3.444486 40 H 9.073591 6.798355 5.089921 3.282169 2.178126 41 O 9.497623 7.145485 6.024343 4.655214 2.245092 42 H 11.276947 9.333197 8.675803 8.060342 5.996706 43 H 11.093572 8.927091 8.176314 7.171678 4.872752 44 H 11.284892 9.158699 8.180929 7.180449 4.875823 31 32 33 34 35 31 C 0.000000 32 C 1.418950 0.000000 33 C 2.457401 1.418262 0.000000 34 C 2.837295 2.456953 1.419142 0.000000 35 C 2.457656 2.837212 2.457147 1.417712 0.000000 36 H 3.444312 3.926510 3.443887 2.177374 1.089299 37 H 3.926681 3.443742 2.178679 1.089386 2.177116 38 H 3.444230 2.178022 1.089392 2.178859 3.443824 39 H 2.178281 1.089388 2.177886 3.443883 3.926600 40 H 1.089361 2.178593 3.444077 3.926656 3.444560 41 O 2.866699 3.535040 3.688380 3.229713 2.480779 42 H 6.510314 7.048488 7.111356 6.645605 6.071954 43 H 5.499880 5.869906 5.671982 5.067270 4.633430 44 H 5.097597 5.494788 5.674525 5.477410 5.078944 36 37 38 39 40 36 H 0.000000 37 H 2.506664 0.000000 38 H 4.343846 2.508744 0.000000 39 H 5.015898 4.344032 2.507795 0.000000 40 H 4.344586 5.016042 4.344204 2.508089 0.000000 41 O 2.828277 3.944612 4.600955 4.383050 3.413053 42 H 6.019442 7.009241 7.775290 7.673536 6.781337 43 H 4.556875 5.310658 6.299427 6.612395 6.023936 44 H 5.328284 5.985467 6.301658 6.013539 5.359832 41 42 43 44 41 O 0.000000 42 H 3.793855 0.000000 43 H 2.700559 1.781378 0.000000 44 H 2.698857 1.781419 1.780870 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824569 3.575127 0.006055 2 8 0 -1.610262 2.706016 0.005939 3 6 0 -1.808302 1.254698 0.015569 4 6 0 -0.681883 0.183603 0.016609 5 6 0 -1.223322 -1.139676 0.017461 6 6 0 -0.396596 -2.269527 0.002125 7 6 0 0.992596 -2.119175 -0.002019 8 6 0 1.612530 -0.845062 0.012494 9 6 0 0.784040 0.375729 0.002067 10 6 0 1.444962 1.790541 -0.059927 11 8 0 0.685328 3.042929 -0.070530 12 6 0 1.448188 4.323752 -0.161856 13 1 0 0.745281 5.155620 -0.158428 14 1 0 2.120810 4.409317 0.692178 15 1 0 2.028717 4.338588 -1.085059 16 8 0 2.682140 1.940384 -0.153243 17 6 0 3.158486 -1.008327 0.050162 18 6 0 3.690479 -2.134069 -0.638370 19 6 0 5.086088 -2.386541 -0.660571 20 6 0 5.971515 -1.517360 0.018272 21 6 0 5.457179 -0.402186 0.723385 22 6 0 4.059962 -0.147947 0.743368 23 1 0 3.691234 0.698921 1.310974 24 1 0 6.135867 0.261174 1.258264 25 1 0 7.043818 -1.709825 0.005720 26 1 0 5.475141 -3.250130 -1.198644 27 1 0 3.016211 -2.809724 -1.163028 28 1 0 1.619229 -3.009509 -0.000171 29 1 0 -0.837565 -3.265393 -0.000835 30 6 0 -2.741200 -1.373492 0.024862 31 6 0 -3.399987 -1.711139 1.235358 32 6 0 -4.801848 -1.930544 1.243439 33 6 0 -5.545387 -1.813606 0.041381 34 6 0 -4.886734 -1.477536 -1.169898 35 6 0 -3.486159 -1.257941 -1.178614 36 1 0 -2.980970 -1.000291 -2.108653 37 1 0 -5.457385 -1.388243 -2.093557 38 1 0 -6.621622 -1.982283 0.047812 39 1 0 -5.306960 -2.189204 2.173344 40 1 0 -2.829059 -1.801514 2.158711 41 8 0 -3.000930 0.856526 0.024650 42 1 0 -2.513331 4.618826 -0.001400 43 1 0 -3.424294 3.365464 -0.880341 44 1 0 -3.415559 3.375422 0.900479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3250526 0.1303305 0.0973929 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2174.1544768116 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 3.36D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999528 -0.005105 -0.003145 -0.030123 Ang= -3.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1149.97202667 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010845214 -0.000204001 0.033194200 2 8 0.035069862 0.000200593 0.028187071 3 6 0.033568018 -0.000893478 -0.069696581 4 6 -0.024702634 0.001726919 -0.001215631 5 6 0.014219574 0.000530757 -0.018279231 6 6 -0.014557532 0.000192885 -0.000731485 7 6 0.010099673 -0.002862630 -0.019626322 8 6 -0.019805127 -0.003214028 -0.000978318 9 6 0.016056732 -0.001939900 -0.011752648 10 6 -0.068974377 0.010081826 -0.020315889 11 8 0.000863106 -0.002015865 0.045209664 12 6 0.017151896 -0.000714017 0.030921469 13 1 0.011625643 -0.000694780 0.000742787 14 1 -0.001363333 -0.000613430 0.001565187 15 1 -0.001068253 0.000546220 0.001645106 16 8 0.052036884 -0.001712574 -0.016556103 17 6 -0.000604688 0.002995405 -0.013236051 18 6 -0.021028152 -0.004332865 0.004087782 19 6 -0.000489692 -0.009103354 -0.016085084 20 6 0.011037205 -0.000162910 -0.011015568 21 6 0.019703642 0.008288708 0.001201276 22 6 -0.000046050 0.003339498 0.019915812 23 1 0.001325277 0.002550970 0.003518350 24 1 0.002487116 0.000720825 -0.000452882 25 1 0.001381664 0.000354691 -0.001596189 26 1 0.000296501 -0.000714864 -0.002252622 27 1 -0.008000773 0.002395073 0.000999671 28 1 0.002333610 -0.004209699 -0.007593911 29 1 -0.001446471 -0.000077537 -0.003021351 30 6 0.007006085 -0.001856840 0.012157086 31 6 0.010259878 0.016303470 -0.000348119 32 6 -0.008284182 0.018618108 0.000060491 33 6 -0.015111860 -0.003904751 0.006992964 34 6 -0.012010509 -0.014607218 0.011044344 35 6 0.026923666 -0.007612352 0.007716006 36 1 0.000476634 -0.002374774 -0.000608118 37 1 -0.001085258 -0.001513915 0.000869330 38 1 -0.001841530 -0.000066043 0.000861457 39 1 -0.001264792 0.001564017 0.000407112 40 1 0.000040602 0.001937364 -0.001177154 41 8 -0.079710807 -0.006907847 -0.003512170 42 1 -0.007525714 -0.000035684 0.008542956 43 1 0.002003226 0.000630608 0.000144496 44 1 0.002110027 -0.000632581 0.000066812 ------------------------------------------------------------------- Cartesian Forces: Max 0.079710807 RMS 0.016303212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081471741 RMS 0.016969802 Search for a local minimum. Step number 3 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.19D-01 DEPred=-3.02D-01 R= 3.94D-01 Trust test= 3.94D-01 RLast= 3.56D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00271 0.00280 Eigenvalues --- 0.00302 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01244 0.01259 0.01289 0.01293 0.01322 Eigenvalues --- 0.01373 0.01764 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 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01988 0.09977 0.09979 0.10037 Eigenvalues --- 0.10038 0.15976 0.15998 0.15999 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 0.16026 0.21999 Eigenvalues --- 0.22000 0.22000 0.22001 0.22485 0.23451 Eigenvalues --- 0.23482 0.23909 0.24503 0.24987 0.24991 Eigenvalues --- 0.24993 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28406 0.28493 Eigenvalues --- 0.28502 0.28519 0.30913 0.32344 0.32377 Eigenvalues --- 0.32377 0.34788 0.34809 0.34812 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 0.36225 Eigenvalues --- 0.38304 0.38371 0.38385 0.38564 0.38615 Eigenvalues --- 0.41258 0.41497 0.41554 0.41789 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.71105 0.74516 2.46670 Eigenvalues --- 4.79445 RFO step: Lambda=-1.46131693D-01 EMin= 2.36752610D-03 Quartic linear search produced a step of 0.04069. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.18840781 RMS(Int)= 0.00395442 Iteration 2 RMS(Cart)= 0.01203167 RMS(Int)= 0.00006064 Iteration 3 RMS(Cart)= 0.00001377 RMS(Int)= 0.00006020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82190 -0.03686 -0.00053 -0.04505 -0.04558 2.77631 R2 2.05818 0.00047 -0.00001 0.00034 0.00033 2.05851 R3 2.06086 0.00160 0.00003 0.00192 0.00195 2.06282 R4 2.06071 0.00169 0.00003 0.00200 0.00203 2.06274 R5 2.76807 -0.08052 -0.00155 -0.10275 -0.10430 2.66377 R6 2.93733 0.00222 0.00023 0.00582 0.00605 2.94338 R7 2.37609 -0.07572 -0.00101 -0.05123 -0.05225 2.32384 R8 2.70186 0.02898 0.00011 0.03065 0.03079 2.73265 R9 2.79402 -0.00226 0.00127 0.01037 0.01164 2.80566 R10 2.64580 -0.01054 -0.00113 -0.01584 -0.01694 2.62886 R11 2.90224 -0.01177 -0.00023 -0.01608 -0.01631 2.88593 R12 2.64053 -0.02521 -0.00108 -0.03189 -0.03298 2.60756 R13 2.05816 -0.00282 -0.00005 -0.00336 -0.00341 2.05475 R14 2.67774 -0.02143 -0.00016 -0.02379 -0.02398 2.65376 R15 2.05743 -0.00762 -0.00007 -0.00880 -0.00887 2.04856 R16 2.78812 -0.03662 0.00269 -0.02303 -0.02036 2.76776 R17 2.93854 -0.01448 0.00090 -0.01440 -0.01350 2.92504 R18 2.95327 -0.03067 0.00068 -0.03386 -0.03318 2.92009 R19 2.76807 -0.08147 -0.00156 -0.10388 -0.10545 2.66262 R20 2.36161 -0.05381 -0.00148 -0.03982 -0.04131 2.32030 R21 2.82247 -0.03859 -0.00052 -0.04699 -0.04751 2.77496 R22 2.05806 0.00044 -0.00002 0.00030 0.00028 2.05834 R23 2.06068 0.00167 0.00003 0.00198 0.00201 2.06269 R24 2.06105 0.00142 0.00003 0.00175 0.00178 2.06283 R25 2.68872 -0.00987 -0.00009 -0.00987 -0.00996 2.67876 R26 2.69473 -0.01919 0.00013 -0.01818 -0.01804 2.67669 R27 2.68045 -0.02201 -0.00035 -0.02290 -0.02326 2.65720 R28 2.05834 -0.00551 -0.00005 -0.00633 -0.00637 2.05197 R29 2.67267 -0.02068 -0.00059 -0.02289 -0.02349 2.64918 R30 2.05856 -0.00224 -0.00004 -0.00266 -0.00270 2.05586 R31 2.67604 -0.02035 -0.00048 -0.02221 -0.02270 2.65334 R32 2.05888 -0.00210 -0.00003 -0.00247 -0.00249 2.05638 R33 2.68398 -0.02370 -0.00024 -0.02431 -0.02454 2.65943 R34 2.05864 -0.00241 -0.00004 -0.00284 -0.00288 2.05576 R35 2.04869 -0.00449 -0.00033 -0.00654 -0.00687 2.04182 R36 2.68135 -0.01998 -0.00032 -0.02084 -0.02115 2.66020 R37 2.68359 -0.01377 -0.00024 -0.01447 -0.01470 2.66889 R38 2.68143 -0.01924 -0.00032 -0.02018 -0.02049 2.66093 R39 2.05859 -0.00209 -0.00004 -0.00250 -0.00253 2.05606 R40 2.68013 -0.02262 -0.00036 -0.02375 -0.02412 2.65601 R41 2.05865 -0.00202 -0.00004 -0.00240 -0.00244 2.05621 R42 2.68179 -0.01819 -0.00030 -0.01921 -0.01953 2.66226 R43 2.05865 -0.00203 -0.00004 -0.00242 -0.00246 2.05620 R44 2.67909 -0.02521 -0.00040 -0.02636 -0.02676 2.65233 R45 2.05864 -0.00201 -0.00004 -0.00240 -0.00244 2.05620 R46 2.05848 -0.00230 -0.00004 -0.00275 -0.00279 2.05569 A1 1.90218 -0.01768 -0.00031 -0.03352 -0.03386 1.86832 A2 1.91265 0.00293 0.00005 0.00579 0.00581 1.91845 A3 1.91153 0.00310 0.00004 0.00599 0.00600 1.91753 A4 1.91327 0.00575 0.00010 0.01013 0.01020 1.92347 A5 1.91344 0.00575 0.00010 0.01020 0.01027 1.92371 A6 1.91072 0.00011 0.00001 0.00132 0.00129 1.91201 A7 2.05637 -0.03840 -0.00084 -0.05812 -0.05896 1.99741 A8 2.19540 -0.02304 0.00064 -0.02110 -0.02050 2.17489 A9 2.02867 -0.01843 -0.00086 -0.03321 -0.03412 1.99455 A10 2.05912 0.04147 0.00022 0.05430 0.05447 2.11360 A11 1.94264 0.04961 -0.00126 0.05062 0.04934 1.99199 A12 2.25100 -0.02728 0.00072 -0.02284 -0.02214 2.22886 A13 2.08948 -0.02230 0.00054 -0.02772 -0.02716 2.06232 A14 2.12147 -0.01441 0.00000 -0.01498 -0.01493 2.10654 A15 2.11201 0.07841 0.00113 0.11080 0.11189 2.22391 A16 2.04967 -0.06400 -0.00113 -0.09584 -0.09700 1.95267 A17 2.09468 0.01628 0.00011 0.02374 0.02388 2.11856 A18 2.09305 -0.01001 -0.00009 -0.01540 -0.01551 2.07754 A19 2.09544 -0.00627 -0.00002 -0.00834 -0.00837 2.08707 A20 2.13137 0.00277 0.00125 0.00582 0.00703 2.13841 A21 2.07626 -0.00363 -0.00061 -0.00692 -0.00753 2.06873 A22 2.07542 0.00084 -0.00064 0.00098 0.00034 2.07576 A23 2.09237 -0.00700 -0.00088 -0.01417 -0.01512 2.07725 A24 1.91856 0.02169 -0.00515 0.00715 0.00201 1.92056 A25 2.27222 -0.01472 0.00603 0.00692 0.01296 2.28518 A26 2.03662 0.02468 -0.00104 0.02725 0.02617 2.06279 A27 2.13806 0.03197 -0.00274 0.04474 0.04200 2.18007 A28 2.10816 -0.05667 0.00376 -0.07216 -0.06839 2.03977 A29 2.15915 -0.01093 -0.00042 -0.00938 -0.00982 2.14933 A30 2.12961 -0.00552 0.00233 -0.00102 0.00129 2.13090 A31 1.99362 0.01644 -0.00194 0.01014 0.00818 2.00180 A32 2.05869 -0.03599 -0.00077 -0.05446 -0.05523 2.00346 A33 1.90199 -0.01804 -0.00032 -0.03420 -0.03455 1.86745 A34 1.91181 0.00302 0.00005 0.00589 0.00591 1.91772 A35 1.91270 0.00275 0.00005 0.00548 0.00549 1.91819 A36 1.91315 0.00590 0.00009 0.01041 0.01047 1.92361 A37 1.91326 0.00605 0.00010 0.01069 0.01076 1.92402 A38 1.91086 0.00027 0.00002 0.00163 0.00161 1.91247 A39 2.02982 0.01640 -0.00203 0.01343 0.01139 2.04121 A40 2.18575 -0.00905 0.00287 0.00027 0.00312 2.18887 A41 2.06719 -0.00735 -0.00086 -0.01384 -0.01470 2.05249 A42 2.11331 0.00246 0.00060 0.00674 0.00733 2.12064 A43 2.08568 0.00313 -0.00027 0.00454 0.00426 2.08993 A44 2.08417 -0.00560 -0.00033 -0.01133 -0.01167 2.07251 A45 2.09332 0.00089 -0.00003 0.00118 0.00113 2.09445 A46 2.09467 -0.00125 0.00001 -0.00208 -0.00206 2.09260 A47 2.09520 0.00036 0.00003 0.00090 0.00093 2.09613 A48 2.08929 -0.00202 -0.00016 -0.00427 -0.00443 2.08486 A49 2.09678 0.00094 0.00007 0.00198 0.00206 2.09884 A50 2.09708 0.00109 0.00008 0.00229 0.00238 2.09945 A51 2.10050 0.00229 0.00019 0.00367 0.00387 2.10436 A52 2.09178 -0.00010 -0.00008 0.00011 0.00002 2.09180 A53 2.09090 -0.00219 -0.00011 -0.00377 -0.00389 2.08701 A54 2.10257 0.00375 0.00025 0.00651 0.00677 2.10934 A55 2.10693 -0.00260 0.00042 -0.00219 -0.00179 2.10515 A56 2.07349 -0.00117 -0.00068 -0.00444 -0.00514 2.06835 A57 2.09349 -0.00230 -0.00003 -0.00345 -0.00365 2.08984 A58 2.09670 0.00527 0.00008 0.00751 0.00743 2.10412 A59 2.09299 -0.00300 -0.00004 -0.00419 -0.00434 2.08866 A60 2.09480 0.00079 0.00001 0.00135 0.00139 2.09619 A61 2.09384 -0.00099 -0.00002 -0.00179 -0.00182 2.09203 A62 2.09454 0.00020 0.00000 0.00043 0.00043 2.09497 A63 2.09482 0.00104 0.00002 0.00146 0.00148 2.09630 A64 2.09400 -0.00088 -0.00001 -0.00140 -0.00142 2.09258 A65 2.09436 -0.00016 -0.00000 -0.00006 -0.00006 2.09430 A66 2.09396 -0.00094 -0.00001 -0.00178 -0.00181 2.09214 A67 2.09458 0.00041 0.00001 0.00078 0.00079 2.09537 A68 2.09465 0.00052 0.00001 0.00100 0.00101 2.09566 A69 2.09490 0.00115 0.00002 0.00159 0.00160 2.09650 A70 2.09437 -0.00016 -0.00000 -0.00001 -0.00001 2.09436 A71 2.09392 -0.00100 -0.00002 -0.00158 -0.00159 2.09233 A72 2.09489 0.00095 0.00002 0.00154 0.00158 2.09647 A73 2.09384 -0.00103 -0.00002 -0.00182 -0.00185 2.09199 A74 2.09446 0.00008 0.00000 0.00027 0.00026 2.09472 D1 3.14138 0.00002 -0.00000 -0.00002 -0.00002 3.14136 D2 -1.04813 -0.00197 -0.00004 -0.00458 -0.00463 -1.05276 D3 1.04817 0.00188 0.00004 0.00430 0.00434 1.05251 D4 3.14124 0.00252 0.00003 0.00932 0.00906 -3.13289 D5 -0.00125 -0.00225 -0.00004 -0.00851 -0.00826 -0.00952 D6 -3.13435 0.00002 0.00024 0.00114 0.00122 -3.13313 D7 -0.00557 0.00204 -0.00018 0.00680 0.00652 0.00095 D8 0.00815 0.00490 0.00031 0.01928 0.01970 0.02786 D9 3.13693 0.00692 -0.00011 0.02495 0.02500 -3.12125 D10 3.12789 0.00458 -0.00042 0.01473 0.01422 -3.14108 D11 -0.00575 0.00586 -0.00016 0.01944 0.01944 0.01369 D12 -0.00223 0.00289 -0.00005 0.00969 0.00949 0.00726 D13 -3.13587 0.00416 0.00021 0.01440 0.01472 -3.12116 D14 3.13756 -0.00461 -0.00018 -0.01615 -0.01617 3.12139 D15 -0.03196 -0.00639 -0.00105 -0.02438 -0.02547 -0.05744 D16 -0.01778 -0.00201 -0.00062 -0.00958 -0.01020 -0.02798 D17 3.09588 -0.00378 -0.00149 -0.01781 -0.01951 3.07638 D18 0.01033 -0.00188 0.00034 -0.00442 -0.00418 0.00615 D19 -3.13734 -0.00136 0.00013 -0.00378 -0.00373 -3.14107 D20 -3.13895 -0.00249 0.00010 -0.00808 -0.00778 3.13646 D21 -0.00343 -0.00197 -0.00012 -0.00744 -0.00733 -0.01076 D22 -1.75961 0.00133 -0.00008 0.00600 0.00582 -1.75378 D23 1.38659 0.01025 0.00009 0.03747 0.03753 1.42412 D24 1.38963 0.00237 0.00016 0.01021 0.01040 1.40002 D25 -1.74736 0.01130 0.00033 0.04168 0.04211 -1.70525 D26 0.00302 -0.00027 0.00009 -0.00086 -0.00067 0.00235 D27 3.12707 -0.00201 -0.00050 -0.00903 -0.00943 3.11764 D28 -3.13249 -0.00078 0.00030 -0.00147 -0.00110 -3.13359 D29 -0.00844 -0.00252 -0.00028 -0.00965 -0.00986 -0.01830 D30 -0.02397 0.00124 -0.00079 0.00076 -0.00005 -0.02402 D31 3.10960 -0.00170 -0.00108 -0.00998 -0.01096 3.09865 D32 3.13515 0.00302 -0.00021 0.00901 0.00883 -3.13921 D33 -0.01446 0.00008 -0.00050 -0.00173 -0.00208 -0.01654 D34 0.03044 0.00014 0.00102 0.00462 0.00572 0.03616 D35 -3.08374 0.00039 0.00190 0.01074 0.01253 -3.07121 D36 -3.10129 0.00355 0.00139 0.01787 0.01938 -3.08190 D37 0.06772 0.00381 0.00227 0.02399 0.02619 0.09392 D38 0.58257 0.01193 0.00242 0.05425 0.05672 0.63929 D39 -2.52717 0.01224 0.00347 0.05983 0.06340 -2.46377 D40 -2.56812 0.00867 0.00208 0.04194 0.04391 -2.52421 D41 0.60533 0.00898 0.00313 0.04751 0.05060 0.65592 D42 0.03140 0.00225 0.00099 0.01302 0.01395 0.04535 D43 -3.06462 0.00227 0.00251 0.02022 0.02269 -3.04192 D44 -3.13924 0.00175 0.00006 0.00611 0.00621 -3.13303 D45 0.04793 0.00177 0.00158 0.01331 0.01495 0.06288 D46 -3.11904 0.00044 0.00072 0.00436 0.00506 -3.11398 D47 -0.01982 -0.00004 -0.00068 -0.00256 -0.00322 -0.02303 D48 -3.14149 -0.00001 -0.00000 -0.00003 -0.00003 -3.14152 D49 -1.04857 -0.00195 -0.00005 -0.00457 -0.00463 -1.05320 D50 1.04810 0.00193 0.00004 0.00444 0.00448 1.05259 D51 -3.13287 0.00092 0.00028 0.00380 0.00404 -3.12883 D52 0.01617 0.00291 0.00052 0.01162 0.01214 0.02831 D53 -0.02086 0.00056 -0.00069 -0.00114 -0.00181 -0.02268 D54 3.12817 0.00255 -0.00044 0.00668 0.00629 3.13446 D55 3.12766 -0.00109 -0.00046 -0.00633 -0.00680 3.12086 D56 0.00794 -0.00015 0.00026 0.00018 0.00045 0.00839 D57 0.01855 -0.00116 0.00061 -0.00111 -0.00051 0.01803 D58 -3.10118 -0.00022 0.00133 0.00540 0.00673 -3.09444 D59 0.00879 0.00026 0.00029 0.00200 0.00228 0.01107 D60 -3.13462 0.00063 0.00023 0.00311 0.00333 -3.13129 D61 -3.14024 -0.00169 0.00004 -0.00574 -0.00568 3.13727 D62 -0.00047 -0.00132 -0.00002 -0.00464 -0.00463 -0.00510 D63 0.00596 -0.00039 0.00020 -0.00040 -0.00019 0.00577 D64 3.13854 0.00004 -0.00010 -0.00021 -0.00030 3.13824 D65 -3.13381 -0.00076 0.00026 -0.00150 -0.00124 -3.13505 D66 -0.00123 -0.00032 -0.00004 -0.00131 -0.00134 -0.00258 D67 -0.00817 -0.00023 -0.00027 -0.00185 -0.00211 -0.01028 D68 3.12720 0.00013 -0.00047 -0.00165 -0.00212 3.12508 D69 -3.14074 -0.00067 0.00003 -0.00204 -0.00200 3.14044 D70 -0.00538 -0.00031 -0.00018 -0.00184 -0.00201 -0.00739 D71 -0.00429 0.00095 -0.00014 0.00250 0.00236 -0.00193 D72 3.11585 0.00001 -0.00085 -0.00386 -0.00470 3.11115 D73 -3.13966 0.00058 0.00006 0.00229 0.00235 -3.13731 D74 -0.01952 -0.00036 -0.00064 -0.00408 -0.00471 -0.02423 D75 -3.13905 0.00499 0.00009 0.01760 0.01759 -3.12147 D76 0.00293 0.00571 0.00011 0.02013 0.02014 0.02307 D77 -0.00206 -0.00389 -0.00008 -0.01377 -0.01381 -0.01586 D78 3.13993 -0.00317 -0.00006 -0.01124 -0.01125 3.12868 D79 3.13883 -0.00540 -0.00010 -0.01899 -0.01916 3.11967 D80 -0.00294 -0.00574 -0.00011 -0.02021 -0.02037 -0.02331 D81 0.00184 0.00351 0.00007 0.01247 0.01252 0.01437 D82 -3.13993 0.00318 0.00006 0.01125 0.01132 -3.12861 D83 0.00092 0.00172 0.00003 0.00606 0.00609 0.00701 D84 -3.14101 0.00110 0.00002 0.00390 0.00393 -3.13708 D85 -3.14106 0.00100 0.00002 0.00354 0.00353 -3.13753 D86 0.00020 0.00038 0.00001 0.00137 0.00136 0.00156 D87 0.00043 0.00084 0.00002 0.00297 0.00300 0.00343 D88 3.14139 -0.00036 -0.00001 -0.00125 -0.00125 3.14015 D89 -3.14083 0.00146 0.00003 0.00514 0.00517 -3.13567 D90 0.00014 0.00026 0.00001 0.00092 0.00092 0.00106 D91 -0.00064 -0.00122 -0.00002 -0.00427 -0.00429 -0.00493 D92 3.14091 -0.00131 -0.00003 -0.00465 -0.00468 3.13622 D93 3.14158 -0.00002 -0.00000 -0.00005 -0.00004 3.14154 D94 -0.00006 -0.00012 -0.00000 -0.00043 -0.00044 -0.00050 D95 -0.00050 -0.00096 -0.00002 -0.00346 -0.00350 -0.00399 D96 3.14128 -0.00062 -0.00001 -0.00224 -0.00229 3.13899 D97 3.14114 -0.00087 -0.00002 -0.00308 -0.00310 3.13804 D98 -0.00027 -0.00053 -0.00001 -0.00186 -0.00189 -0.00216 Item Value Threshold Converged? Maximum Force 0.081472 0.000450 NO RMS Force 0.016970 0.000300 NO Maximum Displacement 0.836996 0.001800 NO RMS Displacement 0.184987 0.001200 NO Predicted change in Energy=-6.360883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780859 -0.065581 -0.490834 2 8 0 0.300826 -0.037431 0.897406 3 6 0 1.322999 -0.032424 1.868035 4 6 0 1.081873 -0.015523 3.406736 5 6 0 2.294105 -0.002129 4.195019 6 6 0 2.237257 0.013095 5.584905 7 6 0 1.030960 0.008683 6.254860 8 6 0 -0.203830 -0.014004 5.586376 9 6 0 -0.219180 -0.003057 4.121863 10 6 0 -1.603256 0.067970 3.438438 11 8 0 -1.772318 0.075705 2.039640 12 6 0 -3.165503 0.184226 1.588428 13 1 0 -3.148835 0.178431 0.499343 14 1 0 -3.743464 -0.663332 1.961313 15 1 0 -3.603268 1.114812 1.954440 16 8 0 -2.643373 0.178725 4.081482 17 6 0 -1.361305 -0.075536 6.612219 18 6 0 -1.193044 0.654930 7.815350 19 6 0 -2.177404 0.653748 8.819458 20 6 0 -3.352196 -0.091871 8.648576 21 6 0 -3.530965 -0.838939 7.473250 22 6 0 -2.548586 -0.833936 6.465562 23 1 0 -2.707399 -1.443247 5.587514 24 1 0 -4.433192 -1.432100 7.340635 25 1 0 -4.115280 -0.098204 9.424348 26 1 0 -2.025286 1.231503 9.728644 27 1 0 -0.292850 1.242861 7.967232 28 1 0 1.040762 -0.001717 7.338815 29 1 0 3.165571 0.023433 6.150950 30 6 0 3.733178 0.013687 3.684078 31 6 0 4.478839 -1.180080 3.660126 32 6 0 5.814154 -1.169852 3.213374 33 6 0 6.409438 0.033666 2.797917 34 6 0 5.668780 1.231554 2.833067 35 6 0 4.337071 1.223503 3.276283 36 1 0 3.767464 2.149830 3.305042 37 1 0 6.129167 2.165297 2.516646 38 1 0 7.441768 0.040806 2.454128 39 1 0 6.386090 -2.095271 3.192282 40 1 0 4.020443 -2.111800 3.985031 41 8 0 2.461305 -0.063076 1.403768 42 1 0 -0.099039 -0.066936 -1.133009 43 1 0 1.392281 0.816308 -0.690874 44 1 0 1.373044 -0.966727 -0.660359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.469161 0.000000 3 C 2.420596 1.409605 0.000000 4 C 3.909497 2.628165 1.557571 0.000000 5 C 4.924547 3.853396 2.521670 1.446056 0.000000 6 C 6.248352 5.071979 3.827931 2.465797 1.391132 7 C 6.750737 5.407175 4.396727 2.848682 2.416319 8 C 6.156684 4.716107 4.019652 2.530586 2.859317 9 C 4.720271 3.266299 2.731102 1.484689 2.514350 10 C 4.597936 3.177024 3.322531 2.686614 3.970737 11 O 3.597495 2.369689 3.101956 3.166020 4.602990 12 C 4.467606 3.541479 4.502418 4.624537 6.052798 13 H 4.059863 3.479254 4.681355 5.137066 6.581506 14 H 5.180716 4.228466 5.106446 5.078659 6.471389 15 H 5.156865 4.205583 5.058827 5.033624 6.406775 16 O 5.717615 4.342047 4.547091 3.790841 4.942094 17 C 7.419052 5.951741 5.451112 4.030861 4.382952 18 C 8.567855 7.111186 6.494112 5.006060 5.069392 19 C 9.795422 8.329362 7.813190 6.353611 6.466066 20 C 10.030536 8.569024 8.236305 6.866126 7.191866 21 C 9.089364 7.652892 7.458543 6.204259 6.736356 22 C 7.750292 6.305390 6.063732 4.817308 5.412849 23 H 7.142284 5.746551 5.662954 4.599214 5.388034 24 H 9.507135 8.116109 8.064873 6.920852 7.562820 25 H 11.058213 9.602834 9.310052 7.951660 8.272565 26 H 10.676826 9.220182 8.636996 7.153743 7.127412 27 H 8.625761 7.209302 6.437198 4.926613 4.740456 28 H 7.834223 6.483868 5.478141 3.932319 3.384424 29 H 7.057484 5.984162 4.662783 3.445871 2.141442 30 C 5.113939 4.421448 3.018129 2.665931 1.527168 31 C 5.669889 5.137515 3.806314 3.599969 2.539043 32 C 6.346230 6.086286 4.824329 4.874869 3.836398 33 C 6.519712 6.397823 5.171161 5.362465 4.346164 34 C 6.051666 5.845686 4.627606 4.787902 3.842566 35 C 5.338498 4.851834 3.556001 3.485472 2.553421 36 H 5.313806 4.753778 3.578076 3.451303 2.755680 37 H 6.528871 6.437664 5.324464 5.569866 4.714061 38 H 7.283669 7.309074 6.147210 6.431088 5.434241 39 H 7.007396 6.821408 5.625287 5.701408 4.704367 40 H 5.891968 5.260417 4.010196 3.655680 2.734054 41 O 2.532474 2.219174 1.229725 2.432483 2.796919 42 H 1.089316 2.069625 3.321092 4.691107 5.841166 43 H 1.091596 2.107790 2.696881 4.192697 5.035383 44 H 1.091552 2.107101 2.695961 4.186983 5.035226 6 7 8 9 10 6 C 0.000000 7 C 1.379859 0.000000 8 C 2.441238 1.404312 0.000000 9 C 2.859167 2.472380 1.464634 0.000000 10 C 4.399985 3.856792 2.564907 1.545244 0.000000 11 O 5.352525 5.062701 3.879116 2.598864 1.408999 12 C 6.722420 6.278273 4.979397 3.890268 2.424184 13 H 7.409472 7.115159 5.881156 4.662453 3.322544 14 H 7.025453 6.456104 5.108005 4.186229 2.701331 15 H 6.964610 6.418193 5.101114 4.171259 2.701514 16 O 5.109625 4.272378 2.872842 2.431334 1.227850 17 C 3.743378 2.420275 1.547866 2.740725 3.186223 18 C 4.141715 2.792662 2.528704 3.875978 4.435105 19 C 5.510173 4.157749 3.846259 5.131611 5.443176 20 C 6.374879 4.995202 4.392646 5.505888 5.498170 21 C 6.128964 4.797302 3.912882 4.785229 4.562702 22 C 4.939364 3.683416 2.634984 3.407260 3.297054 23 H 5.154664 4.065561 2.882811 3.226997 2.849813 24 H 7.047416 5.754279 4.793321 5.491862 5.048355 25 H 7.423506 6.044904 5.480562 6.580653 6.493766 26 H 6.068309 4.785719 4.693333 6.018484 6.410820 27 H 3.686360 2.491563 2.693716 4.042846 4.858756 28 H 2.123210 1.084050 2.149466 3.454886 4.712603 29 H 1.087327 2.137189 3.416578 3.946446 5.486475 30 C 2.418868 3.729735 4.372589 3.976566 5.342360 31 C 3.186398 4.475898 5.195918 4.865179 6.212781 32 C 4.451710 5.789519 6.571397 6.211915 7.523352 33 C 5.017452 6.393677 7.177262 6.759642 8.038327 34 C 4.564275 5.891812 6.604519 6.152506 7.389378 35 C 3.347244 4.612816 5.242874 4.793629 6.053845 36 H 3.479216 4.557893 5.065356 4.603852 5.761646 37 H 5.403069 6.679591 7.367458 6.897825 8.064666 38 H 6.073670 7.452855 8.262515 7.840497 9.098465 39 H 5.232845 6.517931 7.313714 6.990785 8.280691 40 H 3.202269 4.311099 4.980917 4.737080 6.056084 41 O 4.187829 5.058076 4.959795 3.817937 4.547275 42 H 7.113020 7.474171 6.720411 5.256634 4.814458 43 H 6.383145 7.001859 6.529997 5.141071 5.156013 44 H 6.380458 6.992045 6.512750 5.131616 5.170019 11 12 13 14 15 11 O 0.000000 12 C 1.468446 0.000000 13 H 2.068300 1.089228 0.000000 14 H 2.106591 1.091529 1.788715 0.000000 15 H 2.106983 1.091602 1.789029 1.783676 0.000000 16 O 2.222266 2.547149 3.617625 2.532662 2.514352 17 C 4.593505 5.344257 6.373933 5.258433 5.304549 18 C 5.833515 6.548796 7.587894 6.520139 6.353814 19 C 6.816463 7.313316 8.390109 7.156913 7.026674 20 C 6.797215 7.068011 8.156250 6.723031 6.806657 21 C 5.783903 5.984276 7.058076 5.518826 5.854882 22 C 4.584630 5.020327 6.081197 4.663164 5.025953 23 H 3.971020 4.341799 5.358562 3.851108 4.532712 24 H 6.119990 6.107981 7.144695 5.477576 6.015533 25 H 7.749427 7.898322 8.981439 7.493631 7.585057 26 H 7.779502 8.286134 9.356887 8.177651 7.933593 27 H 6.219922 7.075450 8.065918 7.184105 6.865052 28 H 6.000056 7.127005 8.022691 7.228007 7.197580 29 H 6.425601 7.805444 8.475636 8.109221 8.038593 30 C 5.746174 7.211979 7.584971 7.702366 7.617583 31 C 6.578749 8.036742 8.367647 8.411852 8.573001 32 C 7.777122 9.225411 9.461449 9.652579 9.772024 33 C 8.216927 9.652203 9.831835 10.211127 10.106167 34 C 7.572018 8.982793 9.181812 9.640585 9.314316 35 C 6.338088 7.759998 8.052476 8.401448 8.050346 36 H 6.049167 7.407860 7.719686 8.132252 7.564593 37 H 8.187026 9.548671 9.700437 10.284861 9.805094 38 H 9.223470 10.643505 10.770376 11.218203 11.108375 39 H 8.520642 9.949943 10.165453 10.304057 10.565233 40 H 6.490440 7.915381 8.294199 8.153021 8.523808 41 O 4.283359 5.635266 5.687705 6.258620 6.202395 42 H 3.589696 4.107615 3.467858 4.817920 4.817519 43 H 4.244866 5.134991 4.737641 5.966515 5.660592 44 H 4.274338 5.194241 4.806629 5.757070 5.994469 16 17 18 19 20 16 O 0.000000 17 C 2.848329 0.000000 18 C 4.033857 1.417539 0.000000 19 C 4.784474 2.463692 1.406129 0.000000 20 C 4.629687 2.847923 2.431854 1.401886 0.000000 21 C 3.650692 2.455929 2.795452 2.423329 1.404088 22 C 2.591970 1.416445 2.424076 2.809236 2.441720 23 H 2.214277 2.175460 3.414510 3.888927 3.407651 24 H 4.052195 3.436182 3.883247 3.409730 2.162285 25 H 5.548821 3.936110 3.419875 2.164876 1.088191 26 H 5.777613 3.444028 2.164661 1.087915 2.162997 27 H 4.664375 2.171596 1.085855 2.150555 3.406661 28 H 4.920938 2.510641 2.376586 3.602573 4.584941 29 H 6.168520 4.551391 4.708135 6.005465 6.980882 30 C 6.391054 5.876710 6.461135 7.856003 8.652162 31 C 7.262905 6.636426 7.266595 8.619002 9.348472 32 C 8.608254 8.014792 8.579560 9.930695 10.710996 33 C 9.144505 8.657094 9.130079 10.506061 11.381365 34 C 8.471061 8.087803 8.499427 9.886017 10.814324 35 C 7.103978 6.729596 7.176948 8.572619 9.471883 36 H 6.751811 6.495687 6.869079 8.245514 9.179768 37 H 9.129766 8.826223 9.163637 10.536097 11.514843 38 H 10.216524 9.736393 10.182329 11.550827 12.445820 39 H 9.353766 8.706172 9.294065 10.609225 11.341031 40 H 7.047145 6.325480 7.036092 8.332662 8.954584 41 O 5.769433 6.460686 7.414728 8.776328 9.288965 42 H 5.807315 7.847417 9.043842 10.192674 10.308398 43 H 6.282388 7.855749 8.891896 10.159503 10.514760 44 H 6.318918 7.820567 9.002901 10.251759 10.476141 21 22 23 24 25 21 C 0.000000 22 C 1.407312 0.000000 23 H 2.144633 1.080487 0.000000 24 H 1.087860 2.162242 2.460065 0.000000 25 H 2.167233 3.427863 4.302623 2.494435 0.000000 26 H 3.411833 3.897125 4.976799 4.312236 2.495754 27 H 3.881147 3.414153 4.325308 4.968951 4.304952 28 H 4.649700 3.786632 4.381071 5.657753 5.562691 29 H 6.880099 5.786679 6.079505 7.827843 7.983778 30 C 8.237267 6.922116 6.872173 9.063681 9.724274 31 C 8.877683 7.574628 7.444870 9.645411 10.404595 32 C 10.275568 8.979143 8.850320 11.050392 11.760880 33 C 11.019610 9.718568 9.647790 11.846830 12.437712 34 C 10.509688 9.218805 9.214223 11.378183 11.871860 35 C 9.152824 7.862368 7.878953 10.024405 10.535077 36 H 8.920413 7.667088 7.748789 9.816669 10.229233 37 H 11.265501 9.994635 10.026800 12.156297 12.561388 38 H 12.098199 10.801109 10.725023 12.925250 13.496987 39 H 10.874421 9.598634 9.426230 11.606270 12.373589 40 H 8.414964 7.137095 6.948293 9.120637 9.991533 41 O 8.564338 7.163449 6.791473 9.200800 10.372194 42 H 9.297408 8.020403 7.339156 9.615155 11.295528 43 H 9.676317 8.334766 7.831419 10.173329 11.553669 44 H 9.498485 8.134837 7.477499 9.896709 11.514223 26 27 28 29 30 26 H 0.000000 27 H 2.470635 0.000000 28 H 4.078329 1.929353 0.000000 29 H 6.419060 4.092256 2.434434 0.000000 30 C 8.436810 6.005429 4.539432 2.531349 0.000000 31 C 9.216631 6.869558 5.171234 3.062241 1.407716 32 C 10.472444 8.106532 6.416314 4.131378 2.439834 33 C 10.982457 8.550125 7.031621 4.665363 2.819228 34 C 10.331875 7.867706 6.575809 4.328274 2.440076 35 C 9.061601 6.591020 5.373172 3.328106 1.412316 36 H 8.698388 6.248581 5.323099 3.603198 2.169781 37 H 10.926115 8.473610 7.337651 5.155449 3.425359 38 H 11.998394 9.574109 8.052009 5.652668 3.907320 39 H 11.159871 8.862929 7.081613 4.859462 3.424545 40 H 8.984298 6.761374 4.957703 3.159309 2.165823 41 O 9.545104 7.236705 6.102991 4.799918 2.612158 42 H 11.107290 9.196060 8.548404 7.982600 6.156031 43 H 10.973537 8.830879 8.078901 7.112227 5.026352 44 H 11.149540 9.060508 8.064022 7.112489 5.040395 31 32 33 34 35 31 C 0.000000 32 C 1.408105 0.000000 33 C 2.437991 1.405498 0.000000 34 C 2.813533 2.435676 1.408810 0.000000 35 C 2.438164 2.813162 2.437057 1.403550 0.000000 36 H 3.423513 3.900978 3.422769 2.163560 1.087824 37 H 3.901625 3.421679 2.168298 1.088097 2.162321 38 H 3.424025 2.165935 1.088093 2.169093 3.422550 39 H 2.166578 1.088097 2.165282 3.422183 3.901255 40 H 1.088021 2.167976 3.423384 3.901544 3.424444 41 O 3.226344 3.967521 4.188169 3.742574 2.946200 42 H 6.720878 7.421140 7.604115 7.119240 6.386405 43 H 5.695929 6.224223 6.160849 5.556891 4.957412 44 H 5.325230 5.896654 6.190777 5.957333 5.392561 36 37 38 39 40 36 H 0.000000 37 H 2.489869 0.000000 38 H 4.321174 2.498058 0.000000 39 H 4.989068 4.321451 2.494425 0.000000 40 H 4.322947 4.989632 4.322365 2.494997 0.000000 41 O 3.196536 4.433661 5.091076 4.767865 3.645696 42 H 6.289689 7.556017 8.351223 8.054761 6.880838 43 H 4.836023 5.877588 6.862123 6.963787 6.111067 44 H 5.583061 6.521015 6.895256 6.422389 5.468049 41 42 43 44 41 O 0.000000 42 H 3.604249 0.000000 43 H 2.510708 1.788753 0.000000 44 H 2.502302 1.788868 1.783400 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511828 3.827144 0.060671 2 8 0 -1.377242 2.894332 0.028917 3 6 0 -1.741325 1.532579 0.036637 4 6 0 -0.731656 0.346711 0.019008 5 6 0 -1.353145 -0.958979 0.020241 6 6 0 -0.578337 -2.114281 0.006166 7 6 0 0.800220 -2.054934 -0.002107 8 6 0 1.503640 -0.839521 0.005852 9 6 0 0.751140 0.416954 -0.007149 10 6 0 1.573178 1.722475 -0.094593 11 8 0 0.986091 3.003286 -0.106025 12 6 0 1.936936 4.115341 -0.230764 13 1 0 1.353524 5.035138 -0.226182 14 1 0 2.632083 4.105422 0.610728 15 1 0 2.493148 4.025623 -1.165737 16 8 0 2.794980 1.717109 -0.216195 17 6 0 3.027106 -1.108695 0.055701 18 6 0 3.506032 -2.227419 -0.671282 19 6 0 4.870023 -2.568962 -0.679864 20 6 0 5.788823 -1.804086 0.052294 21 6 0 5.333537 -0.703459 0.795797 22 6 0 3.969330 -0.357856 0.800530 23 1 0 3.651189 0.477946 1.406891 24 1 0 6.038627 -0.114725 1.378617 25 1 0 6.844880 -2.066581 0.051055 26 1 0 5.210427 -3.427590 -1.254705 27 1 0 2.812791 -2.831480 -1.248872 28 1 0 1.358531 -2.984080 0.009796 29 1 0 -1.073927 -3.082098 0.006982 30 6 0 -2.847124 -1.275628 0.019930 31 6 0 -3.484674 -1.636610 1.221964 32 6 0 -4.856603 -1.953713 1.226158 33 6 0 -5.591937 -1.919033 0.028867 34 6 0 -4.952834 -1.570242 -1.177217 35 6 0 -3.585849 -1.252024 -1.183551 36 1 0 -3.093487 -0.985290 -2.116179 37 1 0 -5.519006 -1.547610 -2.106137 38 1 0 -6.651732 -2.165539 0.032878 39 1 0 -5.346951 -2.228205 2.157913 40 1 0 -2.915785 -1.667529 2.148894 41 8 0 -2.954099 1.333659 0.079473 42 1 0 -2.097385 4.834497 0.051319 43 1 0 -3.145461 3.671982 -0.814552 44 1 0 -3.097239 3.668441 0.968192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141014 0.1323176 0.0976463 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2178.1149450551 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 3.23D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999691 0.000875 0.000013 0.024829 Ang= 2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.01924753 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002829480 0.000063741 0.020169208 2 8 0.017579884 0.000347796 0.022180253 3 6 0.008851066 -0.003109403 -0.046141182 4 6 -0.017098691 0.002683534 0.006689292 5 6 0.005054195 0.000987434 -0.019206468 6 6 -0.006104026 0.000644422 0.002583576 7 6 0.003143158 -0.002845559 -0.007013939 8 6 -0.016231363 -0.004063408 -0.001038678 9 6 0.014624421 -0.002569074 -0.008459066 10 6 -0.038028990 0.009986793 -0.021552050 11 8 0.006859589 -0.002724752 0.030028400 12 6 0.014832299 -0.000731805 0.014184126 13 1 0.006562114 -0.000593907 -0.000576593 14 1 -0.001241547 0.000307879 0.000771954 15 1 -0.001093728 -0.000270277 0.000820073 16 8 0.022214144 0.000543201 0.000488906 17 6 -0.000319363 0.004685185 -0.011817481 18 6 -0.011433771 -0.002514017 0.000065680 19 6 0.000232392 -0.004920762 -0.007762741 20 6 0.004643752 0.000253819 -0.004495536 21 6 0.010976411 0.003357598 -0.000931642 22 6 0.001730616 -0.000247978 0.013663092 23 1 0.000681320 0.000794999 0.000482834 24 1 0.001246538 0.000162419 -0.000573119 25 1 0.000535850 0.000287632 -0.000916694 26 1 0.000494396 -0.000165848 -0.001213210 27 1 -0.003575549 0.002407869 -0.000082735 28 1 0.000912378 -0.002945039 -0.002678551 29 1 -0.000717485 0.000040965 -0.001661806 30 6 -0.007691727 0.000387464 -0.009648311 31 6 0.006513167 0.007910603 -0.001729498 32 6 -0.004783093 0.008842776 0.000948333 33 6 -0.008189599 -0.000144458 0.002587233 34 6 -0.003559739 -0.008720324 0.003962723 35 6 0.007014329 -0.008078668 0.001915247 36 1 -0.000117282 -0.001406113 -0.000694633 37 1 -0.000556556 -0.000741931 0.000430700 38 1 -0.001050133 0.000016482 0.000173948 39 1 -0.000794278 0.000674037 0.000154156 40 1 -0.000061921 0.000970118 -0.001021939 41 8 -0.012962148 0.000311908 0.022864867 42 1 -0.004611183 0.000149564 0.005010859 43 1 0.001331571 -0.000392317 -0.000421789 44 1 0.001359102 0.000367400 -0.000537798 ------------------------------------------------------------------- Cartesian Forces: Max 0.046141182 RMS 0.009123690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048031544 RMS 0.008387930 Search for a local minimum. Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.72D-02 DEPred=-6.36D-02 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0168D+00 Trust test= 7.42D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.00272 0.00280 Eigenvalues --- 0.00304 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01240 0.01252 0.01285 0.01318 0.01325 Eigenvalues --- 0.01364 0.01762 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 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01785 0.01976 0.09936 0.09938 0.10228 Eigenvalues --- 0.10234 0.15514 0.15995 0.15998 0.15999 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 0.16004 0.16020 0.19191 Eigenvalues --- 0.21999 0.22000 0.22001 0.22005 0.22514 Eigenvalues --- 0.23474 0.23510 0.24515 0.24981 0.24983 Eigenvalues --- 0.24986 0.24989 0.24993 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.27107 0.28370 0.28479 Eigenvalues --- 0.28508 0.28830 0.32316 0.32376 0.32377 Eigenvalues --- 0.34692 0.34801 0.34810 0.34812 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 0.35115 0.37168 Eigenvalues --- 0.38249 0.38319 0.38524 0.38568 0.40336 Eigenvalues --- 0.41127 0.41475 0.41550 0.41789 0.41789 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64448 0.74032 0.84834 2.21350 Eigenvalues --- 4.66975 RFO step: Lambda=-7.26060927D-02 EMin= 2.36665670D-03 Quartic linear search produced a step of 0.55226. Iteration 1 RMS(Cart)= 0.22672065 RMS(Int)= 0.01067346 Iteration 2 RMS(Cart)= 0.02391817 RMS(Int)= 0.00039921 Iteration 3 RMS(Cart)= 0.00042717 RMS(Int)= 0.00036704 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00036704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77631 -0.02259 -0.02517 -0.07195 -0.09713 2.67918 R2 2.05851 0.00077 0.00018 0.00281 0.00299 2.06150 R3 2.06282 0.00051 0.00108 0.00124 0.00232 2.06514 R4 2.06274 0.00052 0.00112 0.00130 0.00242 2.06515 R5 2.66377 -0.04536 -0.05760 -0.13546 -0.19307 2.47070 R6 2.94338 -0.02059 0.00334 -0.08794 -0.08460 2.85878 R7 2.32384 -0.02064 -0.02885 -0.02382 -0.05267 2.27117 R8 2.73265 -0.02362 0.01700 -0.07677 -0.05967 2.67298 R9 2.80566 -0.01661 0.00643 -0.06730 -0.06062 2.74504 R10 2.62886 -0.00132 -0.00936 0.00497 -0.00457 2.62429 R11 2.88593 -0.01154 -0.00901 -0.04199 -0.05099 2.83494 R12 2.60756 -0.00313 -0.01821 0.00498 -0.01351 2.59404 R13 2.05475 -0.00148 -0.00189 -0.00422 -0.00610 2.04865 R14 2.65376 -0.00195 -0.01324 0.00220 -0.01115 2.64261 R15 2.04856 -0.00264 -0.00490 -0.00706 -0.01197 2.03659 R16 2.76776 -0.02191 -0.01125 -0.06908 -0.08012 2.68763 R17 2.92504 -0.01306 -0.00745 -0.05087 -0.05832 2.86672 R18 2.92009 -0.01944 -0.01833 -0.07678 -0.09510 2.82499 R19 2.66262 -0.04803 -0.05823 -0.14488 -0.20312 2.45950 R20 2.32030 -0.01851 -0.02281 -0.02069 -0.04350 2.27680 R21 2.77496 -0.02285 -0.02624 -0.07256 -0.09880 2.67616 R22 2.05834 0.00068 0.00015 0.00252 0.00268 2.06102 R23 2.06269 0.00068 0.00111 0.00186 0.00297 2.06566 R24 2.06283 0.00048 0.00098 0.00118 0.00216 2.06499 R25 2.67876 -0.00686 -0.00550 -0.01764 -0.02312 2.65564 R26 2.67669 -0.01051 -0.00996 -0.02734 -0.03727 2.63942 R27 2.65720 -0.01088 -0.01284 -0.02605 -0.03891 2.61829 R28 2.05197 -0.00167 -0.00352 -0.00433 -0.00785 2.04412 R29 2.64918 -0.00932 -0.01297 -0.02099 -0.03399 2.61519 R30 2.05586 -0.00103 -0.00149 -0.00288 -0.00438 2.05149 R31 2.65334 -0.00887 -0.01254 -0.02035 -0.03291 2.62043 R32 2.05638 -0.00103 -0.00138 -0.00294 -0.00432 2.05207 R33 2.65943 -0.01315 -0.01355 -0.03320 -0.04674 2.61269 R34 2.05576 -0.00105 -0.00159 -0.00292 -0.00451 2.05124 R35 2.04182 -0.00094 -0.00379 -0.00103 -0.00482 2.03700 R36 2.66020 -0.00930 -0.01168 -0.02216 -0.03380 2.62639 R37 2.66889 -0.01077 -0.00812 -0.02776 -0.03583 2.63306 R38 2.66093 -0.01049 -0.01132 -0.02575 -0.03707 2.62387 R39 2.05606 -0.00111 -0.00140 -0.00318 -0.00457 2.05149 R40 2.65601 -0.01075 -0.01332 -0.02578 -0.03914 2.61686 R41 2.05621 -0.00099 -0.00135 -0.00281 -0.00415 2.05205 R42 2.66226 -0.01064 -0.01078 -0.02645 -0.03727 2.62499 R43 2.05620 -0.00105 -0.00136 -0.00300 -0.00435 2.05184 R44 2.65233 -0.01008 -0.01478 -0.02329 -0.03807 2.61426 R45 2.05620 -0.00100 -0.00135 -0.00282 -0.00416 2.05204 R46 2.05569 -0.00115 -0.00154 -0.00327 -0.00481 2.05088 A1 1.86832 -0.01080 -0.01870 -0.05992 -0.07868 1.78964 A2 1.91845 0.00250 0.00321 0.01456 0.01757 1.93602 A3 1.91753 0.00271 0.00331 0.01611 0.01924 1.93678 A4 1.92347 0.00319 0.00564 0.01563 0.02119 1.94466 A5 1.92371 0.00317 0.00567 0.01562 0.02125 1.94497 A6 1.91201 -0.00088 0.00071 -0.00266 -0.00225 1.90976 A7 1.99741 -0.01028 -0.03256 -0.02905 -0.06162 1.93579 A8 2.17489 -0.01769 -0.01132 -0.09422 -0.10559 2.06930 A9 1.99455 0.02775 -0.01884 0.13997 0.12107 2.11563 A10 2.11360 -0.01007 0.03008 -0.04579 -0.01575 2.09785 A11 1.99199 -0.02538 0.02725 -0.09024 -0.06319 1.92880 A12 2.22886 0.01935 -0.01223 0.05911 0.04669 2.27555 A13 2.06232 0.00602 -0.01500 0.03113 0.01651 2.07882 A14 2.10654 -0.00531 -0.00825 -0.02727 -0.03554 2.07100 A15 2.22391 -0.00173 0.06179 -0.02789 0.03391 2.25782 A16 1.95267 0.00703 -0.05357 0.05516 0.00160 1.95428 A17 2.11856 -0.00082 0.01319 -0.00334 0.00944 2.12800 A18 2.07754 -0.00067 -0.00856 -0.00411 -0.01251 2.06503 A19 2.08707 0.00148 -0.00462 0.00737 0.00290 2.08997 A20 2.13841 -0.00033 0.00388 0.00112 0.00453 2.14294 A21 2.06873 -0.00080 -0.00416 -0.00576 -0.00995 2.05878 A22 2.07576 0.00109 0.00019 0.00401 0.00419 2.07996 A23 2.07725 -0.00621 -0.00835 -0.02855 -0.03694 2.04031 A24 1.92056 0.01363 0.00111 0.07104 0.07165 1.99221 A25 2.28518 -0.00746 0.00716 -0.04313 -0.03627 2.24891 A26 2.06279 0.00661 0.01445 0.02636 0.04110 2.10389 A27 2.18007 0.01345 0.02320 0.02618 0.04873 2.22880 A28 2.03977 -0.02012 -0.03777 -0.05367 -0.09177 1.94800 A29 2.14933 -0.02020 -0.00542 -0.10517 -0.11066 2.03867 A30 2.13090 -0.00397 0.00071 -0.01269 -0.01202 2.11888 A31 2.00180 0.02413 0.00452 0.11725 0.12168 2.12348 A32 2.00346 -0.01021 -0.03050 -0.02964 -0.06014 1.94332 A33 1.86745 -0.01049 -0.01908 -0.05782 -0.07696 1.79049 A34 1.91772 0.00260 0.00326 0.01539 0.01847 1.93619 A35 1.91819 0.00238 0.00303 0.01387 0.01671 1.93491 A36 1.92361 0.00303 0.00578 0.01466 0.02039 1.94400 A37 1.92402 0.00317 0.00594 0.01556 0.02142 1.94544 A38 1.91247 -0.00081 0.00089 -0.00235 -0.00175 1.91072 A39 2.04121 0.00782 0.00629 0.03560 0.04169 2.08291 A40 2.18887 -0.00507 0.00172 -0.02806 -0.02645 2.16242 A41 2.05249 -0.00279 -0.00812 -0.00829 -0.01642 2.03607 A42 2.12064 0.00104 0.00405 0.00302 0.00702 2.12766 A43 2.08993 0.00135 0.00235 0.00802 0.01023 2.10017 A44 2.07251 -0.00241 -0.00644 -0.01132 -0.01787 2.05464 A45 2.09445 0.00032 0.00062 0.00192 0.00253 2.09698 A46 2.09260 -0.00099 -0.00114 -0.00567 -0.00680 2.08580 A47 2.09613 0.00067 0.00052 0.00375 0.00427 2.10040 A48 2.08486 -0.00163 -0.00245 -0.00682 -0.00929 2.07557 A49 2.09884 0.00085 0.00114 0.00365 0.00479 2.10363 A50 2.09945 0.00079 0.00131 0.00319 0.00451 2.10396 A51 2.10436 0.00100 0.00214 0.00294 0.00510 2.10946 A52 2.09180 0.00040 0.00001 0.00359 0.00358 2.09538 A53 2.08701 -0.00140 -0.00215 -0.00650 -0.00866 2.07834 A54 2.10934 0.00207 0.00374 0.00720 0.01097 2.12030 A55 2.10515 -0.00171 -0.00099 -0.00855 -0.00963 2.09552 A56 2.06835 -0.00038 -0.00284 0.00100 -0.00192 2.06643 A57 2.08984 0.00051 -0.00201 0.00278 0.00033 2.09017 A58 2.10412 0.00103 0.00410 0.00269 0.00633 2.11045 A59 2.08866 -0.00161 -0.00240 -0.00635 -0.00898 2.07967 A60 2.09619 0.00084 0.00077 0.00380 0.00465 2.10084 A61 2.09203 -0.00076 -0.00100 -0.00370 -0.00475 2.08728 A62 2.09497 -0.00008 0.00024 -0.00009 0.00010 2.09506 A63 2.09630 0.00032 0.00082 0.00116 0.00198 2.09828 A64 2.09258 -0.00052 -0.00078 -0.00261 -0.00339 2.08919 A65 2.09430 0.00020 -0.00004 0.00145 0.00141 2.09571 A66 2.09214 -0.00084 -0.00100 -0.00389 -0.00493 2.08721 A67 2.09537 0.00047 0.00044 0.00229 0.00274 2.09812 A68 2.09566 0.00037 0.00056 0.00160 0.00217 2.09783 A69 2.09650 0.00057 0.00088 0.00225 0.00314 2.09964 A70 2.09436 -0.00008 -0.00001 -0.00006 -0.00007 2.09428 A71 2.09233 -0.00049 -0.00088 -0.00218 -0.00307 2.08926 A72 2.09647 0.00071 0.00087 0.00301 0.00398 2.10045 A73 2.09199 -0.00092 -0.00102 -0.00473 -0.00579 2.08620 A74 2.09472 0.00021 0.00015 0.00172 0.00182 2.09654 D1 3.14136 0.00005 -0.00001 0.00061 0.00056 -3.14127 D2 -1.05276 -0.00111 -0.00256 -0.00794 -0.01067 -1.06342 D3 1.05251 0.00111 0.00240 0.00824 0.01085 1.06336 D4 -3.13289 0.00048 0.00500 0.00474 0.00992 -3.12298 D5 -0.00952 -0.00013 -0.00456 0.00228 -0.00246 -0.01197 D6 -3.13313 -0.00003 0.00067 -0.00117 -0.00018 -3.13331 D7 0.00095 0.00009 0.00360 -0.00187 0.00160 0.00255 D8 0.02786 0.00025 0.01088 -0.00032 0.01069 0.03855 D9 -3.12125 0.00037 0.01381 -0.00102 0.01247 -3.10878 D10 -3.14108 0.00063 0.00785 0.00465 0.01146 -3.12962 D11 0.01369 0.00062 0.01074 0.00335 0.01361 0.02731 D12 0.00726 0.00044 0.00524 0.00508 0.00972 0.01697 D13 -3.12116 0.00044 0.00813 0.00379 0.01187 -3.10929 D14 3.12139 -0.00142 -0.00893 -0.01800 -0.02686 3.09453 D15 -0.05744 -0.00402 -0.01407 -0.05650 -0.07230 -0.12973 D16 -0.02798 -0.00141 -0.00563 -0.01917 -0.02523 -0.05321 D17 3.07638 -0.00400 -0.01077 -0.05767 -0.07067 3.00571 D18 0.00615 0.00043 -0.00231 0.00896 0.00671 0.01285 D19 -3.14107 -0.00050 -0.00206 -0.00694 -0.00886 3.13326 D20 3.13646 0.00039 -0.00430 0.00958 0.00520 -3.14152 D21 -0.01076 -0.00054 -0.00405 -0.00633 -0.01036 -0.02111 D22 -1.75378 -0.00057 0.00321 -0.01012 -0.00727 -1.76106 D23 1.42412 0.00178 0.02073 0.01822 0.03882 1.46295 D24 1.40002 -0.00050 0.00574 -0.01085 -0.00498 1.39504 D25 -1.70525 0.00185 0.02325 0.01749 0.04112 -1.66414 D26 0.00235 -0.00056 -0.00037 -0.00940 -0.00953 -0.00718 D27 3.11764 -0.00246 -0.00521 -0.03751 -0.04285 3.07479 D28 -3.13359 0.00038 -0.00060 0.00663 0.00630 -3.12729 D29 -0.01830 -0.00152 -0.00545 -0.02148 -0.02703 -0.04533 D30 -0.02402 -0.00016 -0.00003 -0.00426 -0.00439 -0.02841 D31 3.09865 -0.00232 -0.00605 -0.03604 -0.04354 3.05511 D32 -3.13921 0.00177 0.00487 0.02409 0.02952 -3.10968 D33 -0.01654 -0.00039 -0.00115 -0.00769 -0.00963 -0.02617 D34 0.03616 0.00113 0.00316 0.01819 0.02156 0.05772 D35 -3.07121 0.00284 0.00692 0.05202 0.05767 -3.01354 D36 -3.08190 0.00354 0.01070 0.05622 0.06609 -3.01581 D37 0.09392 0.00526 0.01447 0.09005 0.10220 0.19612 D38 0.63929 0.01042 0.03132 0.18791 0.21973 0.85901 D39 -2.46377 0.01175 0.03501 0.21176 0.24751 -2.21626 D40 -2.52421 0.00799 0.02425 0.15160 0.17511 -2.34910 D41 0.65592 0.00932 0.02794 0.17545 0.20290 0.85882 D42 0.04535 0.00352 0.00770 0.06239 0.06987 0.11522 D43 -3.04192 0.00364 0.01253 0.07314 0.08487 -2.95705 D44 -3.13303 0.00147 0.00343 0.02587 0.03009 -3.10294 D45 0.06288 0.00159 0.00826 0.03662 0.04509 0.10797 D46 -3.11398 0.00068 0.00279 0.01108 0.01444 -3.09954 D47 -0.02303 -0.00012 -0.00178 -0.00208 -0.00442 -0.02746 D48 -3.14152 0.00002 -0.00002 0.00018 0.00019 -3.14133 D49 -1.05320 -0.00108 -0.00256 -0.00776 -0.01050 -1.06370 D50 1.05259 0.00108 0.00248 0.00792 0.01055 1.06314 D51 -3.12883 0.00136 0.00223 0.02073 0.02336 -3.10547 D52 0.02831 0.00284 0.00671 0.04222 0.04944 0.07775 D53 -0.02268 0.00007 -0.00100 -0.00176 -0.00280 -0.02547 D54 3.13446 0.00154 0.00348 0.01974 0.02329 -3.12544 D55 3.12086 -0.00175 -0.00375 -0.02947 -0.03259 3.08827 D56 0.00839 -0.00090 0.00025 -0.01526 -0.01453 -0.00614 D57 0.01803 -0.00063 -0.00028 -0.00635 -0.00667 0.01137 D58 -3.09444 0.00022 0.00372 0.00786 0.01140 -3.08304 D59 0.01107 0.00037 0.00126 0.00615 0.00746 0.01853 D60 -3.13129 0.00057 0.00184 0.00889 0.01066 -3.12064 D61 3.13727 -0.00106 -0.00314 -0.01497 -0.01774 3.11953 D62 -0.00510 -0.00086 -0.00256 -0.01223 -0.01454 -0.01964 D63 0.00577 -0.00022 -0.00011 -0.00228 -0.00239 0.00338 D64 3.13824 0.00001 -0.00016 0.00004 -0.00013 3.13811 D65 -3.13505 -0.00041 -0.00068 -0.00502 -0.00561 -3.14066 D66 -0.00258 -0.00019 -0.00074 -0.00269 -0.00335 -0.00593 D67 -0.01028 -0.00035 -0.00117 -0.00582 -0.00702 -0.01730 D68 3.12508 -0.00004 -0.00117 -0.00198 -0.00307 3.12201 D69 3.14044 -0.00058 -0.00111 -0.00815 -0.00928 3.13116 D70 -0.00739 -0.00027 -0.00111 -0.00431 -0.00533 -0.01272 D71 -0.00193 0.00076 0.00130 0.01023 0.01165 0.00972 D72 3.11115 -0.00009 -0.00260 -0.00385 -0.00625 3.10489 D73 -3.13731 0.00044 0.00130 0.00635 0.00770 -3.12961 D74 -0.02423 -0.00041 -0.00260 -0.00772 -0.01020 -0.03443 D75 -3.12147 0.00197 0.00971 0.02647 0.03598 -3.08548 D76 0.02307 0.00198 0.01112 0.02584 0.03679 0.05986 D77 -0.01586 -0.00031 -0.00763 -0.00144 -0.00898 -0.02484 D78 3.12868 -0.00031 -0.00621 -0.00207 -0.00818 3.12050 D79 3.11967 -0.00210 -0.01058 -0.02784 -0.03847 3.08120 D80 -0.02331 -0.00202 -0.01125 -0.02633 -0.03761 -0.06092 D81 0.01437 0.00021 0.00692 0.00030 0.00716 0.02153 D82 -3.12861 0.00029 0.00625 0.00181 0.00802 -3.12059 D83 0.00701 0.00014 0.00336 0.00054 0.00388 0.01089 D84 -3.13708 0.00011 0.00217 0.00067 0.00285 -3.13423 D85 -3.13753 0.00013 0.00195 0.00116 0.00307 -3.13447 D86 0.00156 0.00010 0.00075 0.00130 0.00203 0.00359 D87 0.00343 0.00015 0.00166 0.00155 0.00322 0.00665 D88 3.14015 0.00003 -0.00069 0.00079 0.00011 3.14026 D89 -3.13567 0.00018 0.00285 0.00142 0.00427 -3.13140 D90 0.00106 0.00006 0.00051 0.00066 0.00116 0.00221 D91 -0.00493 -0.00025 -0.00237 -0.00268 -0.00504 -0.00996 D92 3.13622 -0.00019 -0.00259 -0.00180 -0.00440 3.13182 D93 3.14154 -0.00013 -0.00002 -0.00192 -0.00193 3.13961 D94 -0.00050 -0.00007 -0.00024 -0.00104 -0.00129 -0.00179 D95 -0.00399 0.00006 -0.00193 0.00172 -0.00023 -0.00423 D96 3.13899 -0.00002 -0.00126 0.00021 -0.00110 3.13789 D97 3.13804 0.00000 -0.00171 0.00084 -0.00087 3.13717 D98 -0.00216 -0.00008 -0.00104 -0.00067 -0.00174 -0.00390 Item Value Threshold Converged? Maximum Force 0.048032 0.000450 NO RMS Force 0.008388 0.000300 NO Maximum Displacement 0.845862 0.001800 NO RMS Displacement 0.236338 0.001200 NO Predicted change in Energy=-4.493857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725218 -0.159112 -0.255282 2 8 0 0.303308 -0.074796 1.095619 3 6 0 1.329740 -0.065633 1.905403 4 6 0 1.075042 -0.004233 3.395345 5 6 0 2.297375 0.008147 4.107030 6 6 0 2.259780 0.048213 5.494658 7 6 0 1.075507 0.060941 6.188677 8 6 0 -0.172214 0.043225 5.557465 9 6 0 -0.173975 0.046766 4.135236 10 6 0 -1.555681 0.204274 3.586727 11 8 0 -1.679751 0.176169 2.291445 12 6 0 -3.023128 0.389974 1.897559 13 1 0 -2.963010 0.338109 0.809808 14 1 0 -3.676407 -0.389489 2.298226 15 1 0 -3.375776 1.368566 2.232357 16 8 0 -2.496463 0.420472 4.307699 17 6 0 -1.348297 -0.057717 6.510322 18 6 0 -1.416474 0.809115 7.614331 19 6 0 -2.443913 0.735327 8.540962 20 6 0 -3.431467 -0.225104 8.408751 21 6 0 -3.370013 -1.107589 7.340899 22 6 0 -2.353199 -1.022355 6.407977 23 1 0 -2.324395 -1.749934 5.613153 24 1 0 -4.124786 -1.879711 7.229571 25 1 0 -4.237776 -0.290574 9.133163 26 1 0 -2.468904 1.437336 9.368662 27 1 0 -0.677100 1.587994 7.743766 28 1 0 1.120234 0.028908 7.264990 29 1 0 3.199770 0.049572 6.034735 30 6 0 3.703257 0.001669 3.583575 31 6 0 4.430688 -1.182557 3.574976 32 6 0 5.754353 -1.190285 3.155743 33 6 0 6.365290 -0.014143 2.754401 34 6 0 5.648066 1.175154 2.781303 35 6 0 4.327955 1.184918 3.194849 36 1 0 3.771336 2.116300 3.218012 37 1 0 6.123405 2.102739 2.476666 38 1 0 7.400768 -0.020155 2.427770 39 1 0 6.310503 -2.122913 3.146889 40 1 0 3.956701 -2.105205 3.895267 41 8 0 2.454093 -0.136231 1.486723 42 1 0 -0.220347 -0.156640 -0.799310 43 1 0 1.343394 0.700598 -0.525505 44 1 0 1.285949 -1.080109 -0.433114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417763 0.000000 3 C 2.245606 1.307439 0.000000 4 C 3.670619 2.426786 1.512802 0.000000 5 C 4.639981 3.612725 2.406019 1.414478 0.000000 6 C 5.954803 4.816062 3.709540 2.411113 1.388715 7 C 6.457224 5.153053 4.292680 2.794092 2.414333 8 C 5.885096 4.488666 3.950352 2.496531 2.864239 9 C 4.486378 3.079261 2.691830 1.452612 2.471812 10 C 4.482810 3.120792 3.350427 2.645904 3.892971 11 O 3.518822 2.329272 3.043770 2.973218 4.375170 12 C 4.357329 3.453158 4.376654 4.381069 5.773674 13 H 3.871004 3.304696 4.448712 4.807085 6.217090 14 H 5.093896 4.169344 5.031968 4.891662 6.254275 15 H 5.033915 4.112315 4.930082 4.800719 6.127788 16 O 5.615687 4.289693 4.543914 3.710581 4.815720 17 C 7.076945 5.661016 5.327028 3.946963 4.367044 18 C 8.213106 6.799452 6.395212 4.966793 5.170627 19 C 9.392408 7.977259 7.675457 6.277529 6.532102 20 C 9.609779 8.212980 8.061518 6.744750 7.167903 21 C 8.681733 7.318707 7.260714 6.045106 6.619823 22 C 7.390593 6.014653 5.895128 4.676041 5.290002 23 H 6.802160 5.488080 5.471470 4.418407 5.169140 24 H 9.083283 7.777603 7.835146 6.727327 7.386368 25 H 10.620334 9.234182 9.126246 7.824998 8.249815 26 H 10.265055 8.855221 8.508164 7.093532 7.241876 27 H 8.306844 6.922711 6.391274 4.951157 4.956740 28 H 7.532987 6.224087 5.364514 3.870051 3.370282 29 H 6.762491 5.727113 4.534498 3.388767 2.128868 30 C 4.861213 4.213718 2.907640 2.634953 1.500183 31 C 5.426677 4.940608 3.694708 3.561049 2.500376 32 C 6.163653 5.933154 4.733434 4.833227 3.780461 33 C 6.394499 6.285130 5.106879 5.328942 4.286961 34 C 5.935954 5.741981 4.577629 4.762410 3.787689 35 C 5.166192 4.710778 3.495117 3.469254 2.517960 36 H 5.149768 4.618730 3.527770 3.434837 2.721621 37 H 6.459098 6.365727 5.292202 5.547006 4.656599 38 H 7.195905 7.221602 6.093629 6.399317 5.372647 39 H 6.828375 6.669999 5.530072 5.653370 4.644188 40 H 5.608638 5.030693 3.875608 3.601106 2.695267 41 O 2.454407 2.186918 1.201851 2.358399 2.628958 42 H 1.090901 1.967656 3.118737 4.392766 5.517087 43 H 1.092824 2.076309 2.548845 3.992727 4.780163 44 H 1.092831 2.076839 2.549459 3.982347 4.777049 6 7 8 9 10 6 C 0.000000 7 C 1.372709 0.000000 8 C 2.432811 1.398410 0.000000 9 C 2.787686 2.403752 1.422235 0.000000 10 C 4.268758 3.703220 2.413239 1.494919 0.000000 11 O 5.079059 4.774216 3.599614 2.384045 1.301514 12 C 6.400394 5.943127 4.652188 3.639047 2.245256 13 H 7.022065 6.731915 5.515047 4.349951 3.116050 14 H 6.756262 6.157855 4.805127 3.978939 2.551522 15 H 6.644203 6.097234 4.803715 3.952169 2.550027 16 O 4.916228 4.052938 2.665776 2.358676 1.204829 17 C 3.749802 2.447930 1.517002 2.651600 2.942627 18 C 4.311245 2.966853 2.522987 3.772145 4.075144 19 C 5.645957 4.286532 3.813250 5.003715 5.061167 20 C 6.399761 5.032232 4.338728 5.380344 5.191806 21 C 6.036477 4.738746 3.838088 4.671560 4.371108 22 C 4.822846 3.602450 2.572066 3.325265 3.178066 23 H 4.925650 3.894846 2.801857 3.168071 2.918262 24 H 6.891263 5.647356 4.702813 5.375420 4.920732 25 H 7.454645 6.084779 5.424558 6.450392 6.180733 26 H 6.268814 4.956774 4.662998 5.881253 5.982072 27 H 4.006829 2.796752 2.724176 3.956009 4.468507 28 H 2.105473 1.077718 2.141558 3.386836 4.552021 29 H 1.084097 2.129865 3.405599 3.871726 5.350794 30 C 2.395418 3.700695 4.349396 3.916540 5.262840 31 C 3.148462 4.431136 5.159410 4.798754 6.144921 32 C 4.383656 5.714531 6.512605 6.134719 7.454337 33 C 4.936406 6.307274 7.113327 6.683741 7.967575 34 C 4.484726 5.810333 6.547061 6.082972 7.313364 35 C 3.295234 4.561223 5.209313 4.737836 5.977659 36 H 3.427083 4.507421 5.032123 4.548598 5.671763 37 H 5.315727 6.590087 7.305323 6.828973 7.987789 38 H 5.986671 7.359343 8.194453 7.765091 9.033910 39 H 5.160830 6.436372 7.247666 6.908892 8.214993 40 H 3.174083 4.272376 4.942327 4.663802 5.984584 41 O 4.016879 4.903851 4.847746 3.735619 4.539191 42 H 6.768089 7.110453 6.360099 4.938954 4.598989 43 H 6.124356 6.749902 6.303312 4.944938 5.055831 44 H 6.112278 6.722678 6.266990 4.926566 5.087595 11 12 13 14 15 11 O 0.000000 12 C 1.416164 0.000000 13 H 1.966781 1.090645 0.000000 14 H 2.075247 1.093101 1.803808 0.000000 15 H 2.074079 1.092746 1.804402 1.784791 0.000000 16 O 2.189060 2.467201 3.529829 2.467040 2.445223 17 C 4.238335 4.927785 5.937999 4.824097 4.944283 18 C 5.366847 5.953024 6.993937 5.899569 5.754780 19 C 6.320843 6.677542 7.758736 6.461889 6.408421 20 C 6.375810 6.552914 7.634173 6.117641 6.378928 21 C 5.477408 5.656233 6.701555 5.102753 5.677022 22 C 4.340026 4.773609 5.793292 4.363651 4.919143 23 H 3.893479 4.344315 5.276351 3.829815 4.718075 24 H 5.881320 5.898769 6.890705 5.171070 6.007035 25 H 7.319183 7.368343 8.443845 6.858665 7.149609 26 H 7.231894 7.564490 8.643288 7.401784 7.194024 27 H 5.720696 6.412272 7.407251 6.523817 6.140572 28 H 5.709444 6.790224 7.644466 6.917482 6.880130 29 H 6.151257 7.480412 8.084737 7.838117 7.709451 30 C 5.538666 6.945335 7.228145 7.500970 7.335319 31 C 6.389918 7.800382 8.038989 8.245243 8.321763 32 C 7.607898 9.006910 9.155972 9.503465 9.526785 33 C 8.060597 9.436095 9.535340 10.059058 9.852552 34 C 7.411803 8.751407 8.873447 9.467168 9.042592 35 C 6.158429 7.506885 7.717751 8.206857 7.765796 36 H 5.859776 7.133620 7.369723 7.911628 7.253401 37 H 8.039603 9.323519 9.405067 10.113326 9.530642 38 H 9.083663 10.445426 10.495430 11.084087 10.867411 39 H 8.358333 9.746389 9.875051 10.171694 10.336866 40 H 6.288601 7.676899 7.960669 7.984896 8.282366 41 O 4.223013 5.517756 5.479801 6.189160 6.066940 42 H 3.434151 3.927783 3.218111 4.646859 4.634004 43 H 4.165290 5.003423 4.523226 5.861753 5.506592 44 H 4.218630 5.114815 4.648640 5.706326 5.901901 16 17 18 19 20 16 O 0.000000 17 C 2.529525 0.000000 18 C 3.500176 1.405305 0.000000 19 C 4.245281 2.439835 1.385540 0.000000 20 C 4.255541 2.823411 2.400190 1.383897 0.000000 21 C 3.506902 2.424752 2.750425 2.386242 1.386674 22 C 2.552145 1.396721 2.384749 2.765376 2.408603 23 H 2.538598 2.149716 3.373094 3.842248 3.371362 24 H 4.059510 3.397922 3.835725 3.373945 2.146831 25 H 5.179079 3.909298 3.387612 2.149679 1.085907 26 H 5.162181 3.414828 2.140081 1.085600 2.147478 27 H 4.059525 2.163389 1.081702 2.117590 3.363936 28 H 4.688218 2.582765 2.676873 3.851010 4.700074 29 H 5.963832 4.574124 4.937787 6.213099 7.048738 30 C 6.255899 5.838456 6.565866 7.931055 8.616149 31 C 7.147867 6.578616 7.380545 8.694794 9.278770 32 C 8.485135 7.936218 8.677405 9.996006 10.625674 33 C 9.007346 8.579526 9.211543 10.566364 11.313383 34 C 8.320624 8.023381 8.567372 9.942195 10.773431 35 C 6.956687 6.690018 7.257514 8.639517 9.454183 36 H 6.583961 6.463458 6.924573 8.298807 9.181846 37 H 8.971334 8.761523 9.215142 10.585105 11.484950 38 H 10.083822 9.654780 10.263131 11.612907 12.375437 39 H 9.240073 8.615970 9.394733 10.672646 11.233648 40 H 6.942080 6.258892 7.155118 8.403509 8.859534 41 O 5.725018 6.300864 7.309073 8.632055 9.086374 42 H 5.620970 7.396809 8.552938 9.642642 9.752147 43 H 6.179226 7.571202 8.595672 9.825769 10.172372 44 H 6.247695 7.496389 8.696760 9.886442 10.058013 21 22 23 24 25 21 C 0.000000 22 C 1.382577 0.000000 23 H 2.119205 1.077936 0.000000 24 H 1.085472 2.132744 2.423027 0.000000 25 H 2.152380 3.393196 4.263945 2.482295 0.000000 26 H 3.376457 3.850860 4.927821 4.280240 2.483956 27 H 3.831481 3.377508 4.288922 4.916901 4.258856 28 H 4.632462 3.728855 4.214061 5.581606 5.683345 29 H 6.797583 5.667786 5.825148 7.668044 8.064307 30 C 8.085733 6.760660 6.596960 8.838050 9.692437 31 C 8.662490 7.353413 7.078646 9.329428 10.335925 32 C 10.038746 8.737140 8.462756 10.708351 11.678256 33 C 10.817010 9.506690 9.311072 11.556349 12.376996 34 C 10.359854 9.055498 8.951851 11.163688 11.841636 35 C 9.039028 7.735248 7.662592 9.854937 10.526747 36 H 8.853841 7.585312 7.605419 9.716453 10.243433 37 H 11.139657 9.852626 9.800304 11.978124 12.545556 38 H 11.888274 10.582359 10.378708 12.623535 13.434699 39 H 10.598726 9.322320 8.987938 11.208154 12.266179 40 H 8.157718 6.877581 6.521466 8.745220 9.893326 41 O 8.314753 6.936427 6.516549 8.905149 10.162332 42 H 8.779960 7.565944 6.934356 9.092665 10.715022 43 H 9.346981 8.044038 7.559161 9.833626 11.199186 44 H 9.061678 7.749017 7.073938 9.414466 11.074682 26 27 28 29 30 26 H 0.000000 27 H 2.423540 0.000000 28 H 4.392154 2.427012 0.000000 29 H 6.721222 4.507511 2.416283 0.000000 30 C 8.580439 6.245890 4.497284 2.502794 0.000000 31 C 9.382697 7.151522 5.103230 3.013921 1.389828 32 C 10.636104 8.374508 6.312480 4.043728 2.410558 33 C 11.130958 8.778147 6.917939 4.559075 2.788226 34 C 10.456923 8.050106 6.474457 4.224442 2.408940 35 C 9.185694 6.775375 5.309603 3.259872 1.393354 36 H 8.788178 6.367899 5.269115 3.540054 2.147076 37 H 11.034951 8.617087 7.229145 5.042122 3.390703 38 H 12.153628 9.802954 7.927560 5.537458 3.874010 39 H 11.334188 9.150339 6.966203 4.768229 3.391501 40 H 9.154018 7.065605 4.894386 3.129430 2.144831 41 O 9.425337 7.206103 5.932523 4.612480 2.444630 42 H 10.534914 8.731353 8.177073 7.644861 5.884676 43 H 10.628779 8.558663 7.822582 6.848848 4.789781 44 H 10.794038 8.822341 7.779344 6.839003 4.811176 31 32 33 34 35 31 C 0.000000 32 C 1.388491 0.000000 33 C 2.404417 1.384785 0.000000 34 C 2.769608 2.397250 1.389087 0.000000 35 C 2.399998 2.770872 2.404678 1.383404 0.000000 36 H 3.382991 3.856131 3.388558 2.144432 1.085281 37 H 3.855483 3.382507 2.148683 1.085894 2.140519 38 H 3.389489 2.147052 1.085789 2.150747 3.388626 39 H 2.145049 1.085899 2.145684 3.383744 3.856753 40 H 1.085600 2.148377 3.387538 3.855176 3.384276 41 O 3.059825 3.845566 4.113317 3.687429 2.859106 42 H 6.466761 7.239331 7.484636 7.002338 6.200011 43 H 5.467321 6.048438 6.040536 5.448889 4.794080 44 H 5.095553 5.732249 6.090668 5.869136 5.248453 36 37 38 39 40 36 H 0.000000 37 H 2.466173 0.000000 38 H 4.285056 2.478049 0.000000 39 H 4.942000 4.282563 2.475359 0.000000 40 H 4.279502 4.941035 4.285157 2.469973 0.000000 41 O 3.131515 4.410989 5.036728 4.644886 3.454819 42 H 6.102349 7.488658 8.277322 7.879767 6.579034 43 H 4.681137 5.816145 6.777396 6.791972 5.851934 44 H 5.452055 6.480612 6.833679 6.256997 5.188316 41 42 43 44 41 O 0.000000 42 H 3.518379 0.000000 43 H 2.446017 1.804193 0.000000 44 H 2.437466 1.804389 1.784028 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269093 3.701498 0.202850 2 8 0 -1.221155 2.751330 0.107676 3 6 0 -1.695878 1.533261 0.089177 4 6 0 -0.721604 0.378312 0.015335 5 6 0 -1.414932 -0.854404 -0.005955 6 6 0 -0.679619 -2.031318 -0.058051 7 6 0 0.692994 -2.029559 -0.074223 8 6 0 1.448994 -0.853405 -0.048244 9 6 0 0.729971 0.373656 -0.039364 10 6 0 1.642946 1.547904 -0.189028 11 8 0 1.093768 2.727212 -0.149343 12 6 0 2.051891 3.749225 -0.356735 13 1 0 1.449112 4.656096 -0.295509 14 1 0 2.820076 3.728028 0.420640 15 1 0 2.523081 3.647707 -1.337433 16 8 0 2.818770 1.404827 -0.409436 17 6 0 2.945963 -1.079928 0.046971 18 6 0 3.561873 -1.989688 -0.829313 19 6 0 4.917332 -2.268673 -0.761350 20 6 0 5.704206 -1.662676 0.202376 21 6 0 5.112449 -0.780817 1.094012 22 6 0 3.762935 -0.490927 1.014682 23 1 0 3.337260 0.173427 1.749106 24 1 0 5.708734 -0.309129 1.868740 25 1 0 6.766545 -1.879281 0.263298 26 1 0 5.356440 -2.963523 -1.470501 27 1 0 2.988023 -2.469128 -1.610922 28 1 0 1.199795 -2.980412 -0.051686 29 1 0 -1.216434 -2.973141 -0.066199 30 6 0 -2.892211 -1.115428 0.001990 31 6 0 -3.520749 -1.486785 1.184638 32 6 0 -4.874340 -1.796021 1.193104 33 6 0 -5.607361 -1.749360 0.019165 34 6 0 -4.978363 -1.398910 -1.168736 35 6 0 -3.630724 -1.086555 -1.179196 36 1 0 -3.141438 -0.816477 -2.109515 37 1 0 -5.544858 -1.369074 -2.094673 38 1 0 -6.665577 -1.992412 0.025743 39 1 0 -5.355968 -2.078208 2.124544 40 1 0 -2.947503 -1.530760 2.105498 41 8 0 -2.877189 1.323982 0.160946 42 1 0 -1.729483 4.649583 0.207215 43 1 0 -2.941130 3.628713 -0.655831 44 1 0 -2.840309 3.562769 1.124125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3542431 0.1336124 0.1029060 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2234.3122662105 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.61D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999938 -0.004270 0.001967 0.010098 Ang= -1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.03905890 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011812395 -0.000550824 -0.016241457 2 8 -0.006481767 -0.000473916 -0.011303148 3 6 -0.007382616 -0.001017323 0.031047771 4 6 -0.004408686 0.004106736 0.006311700 5 6 0.001883265 0.001497307 0.007360912 6 6 0.002663909 0.000794460 0.005010280 7 6 -0.002586818 -0.003271259 0.006695157 8 6 0.005225532 -0.006076264 0.007075750 9 6 0.007946552 -0.003053047 0.000379432 10 6 0.023454946 0.004664178 0.014712117 11 8 -0.008705160 -0.003641175 -0.015132620 12 6 -0.007220668 0.000665958 -0.019007019 13 1 -0.006653656 0.001044652 -0.001594137 14 1 -0.000764055 0.001003841 -0.000877098 15 1 -0.001076169 -0.000641361 -0.000729489 16 8 -0.022806081 0.008813510 0.006728848 17 6 0.006004667 0.008686659 -0.000137617 18 6 0.007862029 0.002341288 -0.008031713 19 6 -0.002689253 0.003078049 0.006628219 20 6 -0.005402850 0.001280589 0.006620391 21 6 -0.004299381 -0.007595827 -0.001977456 22 6 0.005503658 -0.009678705 0.002510111 23 1 0.000181259 -0.002037973 -0.005249572 24 1 -0.000926054 -0.000853308 -0.000149630 25 1 -0.000638818 -0.000123976 0.000357840 26 1 0.000209248 0.000709093 0.000731904 27 1 0.004201249 0.002020768 -0.002075627 28 1 -0.001893754 0.000683860 0.006075449 29 1 0.000583859 0.000520756 0.001397112 30 6 -0.008962752 -0.000535175 -0.004808069 31 6 -0.000653136 -0.006002277 0.003650124 32 6 0.003055842 -0.007043327 0.000755894 33 6 0.008123456 0.000727578 -0.002808724 34 6 0.004119730 0.006369051 -0.001803483 35 6 -0.002533444 0.006255721 0.003539528 36 1 -0.000851156 0.000892587 -0.000678953 37 1 0.000408351 0.000955311 -0.000157009 38 1 0.000803164 0.000059880 -0.000326541 39 1 0.000386507 -0.000958366 0.000082763 40 1 -0.000655022 -0.000997966 -0.000348970 41 8 0.024757740 -0.002074444 -0.015400961 42 1 0.002459087 -0.000415772 -0.006351188 43 1 -0.000222005 -0.000829395 -0.001236541 44 1 -0.000208352 0.000699851 -0.001244277 ------------------------------------------------------------------- Cartesian Forces: Max 0.031047771 RMS 0.006874697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039522949 RMS 0.007681303 Search for a local minimum. Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.98D-02 DEPred=-4.49D-02 R= 4.41D-01 Trust test= 4.41D-01 RLast= 7.17D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00241 0.00286 0.00287 Eigenvalues --- 0.00323 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01237 0.01253 0.01284 0.01310 0.01348 Eigenvalues --- 0.01362 0.01751 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 0.01766 0.01768 0.01770 0.01776 Eigenvalues --- 0.01777 0.01984 0.09779 0.09801 0.10600 Eigenvalues --- 0.10600 0.15918 0.15975 0.15989 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16285 0.21585 Eigenvalues --- 0.21998 0.21999 0.22004 0.22034 0.22563 Eigenvalues --- 0.23474 0.23486 0.24521 0.24912 0.24931 Eigenvalues --- 0.24952 0.24971 0.24973 0.24996 0.25000 Eigenvalues --- 0.25000 0.26361 0.28008 0.28371 0.28477 Eigenvalues --- 0.28747 0.32247 0.32374 0.32377 0.34460 Eigenvalues --- 0.34619 0.34804 0.34810 0.34812 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 0.34821 0.36815 0.37805 Eigenvalues --- 0.38151 0.38215 0.38467 0.39096 0.41018 Eigenvalues --- 0.41173 0.41534 0.41671 0.41789 0.41789 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.44146 0.67373 0.74024 0.84694 2.24619 Eigenvalues --- 4.66591 RFO step: Lambda=-2.23389055D-02 EMin= 2.36803281D-03 Quartic linear search produced a step of -0.31341. Iteration 1 RMS(Cart)= 0.23891268 RMS(Int)= 0.01297361 Iteration 2 RMS(Cart)= 0.04284734 RMS(Int)= 0.00056593 Iteration 3 RMS(Cart)= 0.00112793 RMS(Int)= 0.00030444 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00030444 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67918 0.02104 0.03044 0.02530 0.05574 2.73493 R2 2.06150 0.00103 -0.00094 0.00309 0.00215 2.06366 R3 2.06514 -0.00047 -0.00073 -0.00097 -0.00170 2.06344 R4 2.06515 -0.00049 -0.00076 -0.00094 -0.00169 2.06346 R5 2.47070 0.03531 0.06051 0.05651 0.11702 2.58772 R6 2.85878 0.02079 0.02651 0.00919 0.03571 2.89449 R7 2.27117 0.02865 0.01651 0.03832 0.05483 2.32600 R8 2.67298 0.01509 0.01870 0.00220 0.02069 2.69367 R9 2.74504 0.00715 0.01900 -0.04944 -0.03064 2.71440 R10 2.62429 0.00759 0.00143 0.04030 0.04172 2.66601 R11 2.83494 0.00405 0.01598 0.00048 0.01646 2.85140 R12 2.59404 -0.00106 0.00423 0.02596 0.03039 2.62444 R13 2.04865 0.00120 0.00191 0.00176 0.00367 2.05232 R14 2.64261 -0.00062 0.00350 0.00217 0.00588 2.64849 R15 2.03659 0.00597 0.00375 0.00887 0.01262 2.04922 R16 2.68763 0.01782 0.02511 -0.06500 -0.03987 2.64776 R17 2.86672 -0.00810 0.01828 -0.05505 -0.03677 2.82995 R18 2.82499 0.02906 0.02981 0.01111 0.04091 2.86590 R19 2.45950 0.03952 0.06366 0.06168 0.12534 2.58485 R20 2.27680 0.02342 0.01363 0.04760 0.06124 2.33803 R21 2.67616 0.02140 0.03096 0.02514 0.05611 2.73227 R22 2.06102 0.00117 -0.00084 0.00335 0.00251 2.06353 R23 2.06566 -0.00058 -0.00093 -0.00094 -0.00187 2.06380 R24 2.06499 -0.00045 -0.00068 -0.00110 -0.00178 2.06321 R25 2.65564 -0.00207 0.00725 -0.00637 0.00093 2.65658 R26 2.63942 0.00782 0.01168 -0.00125 0.01050 2.64992 R27 2.61829 0.01099 0.01219 0.01504 0.02721 2.64550 R28 2.04412 0.00408 0.00246 0.00602 0.00848 2.05260 R29 2.61519 0.00917 0.01065 0.02014 0.03072 2.64590 R30 2.05149 0.00101 0.00137 0.00157 0.00294 2.05443 R31 2.62043 0.01099 0.01031 0.02033 0.03059 2.65102 R32 2.05207 0.00072 0.00135 0.00085 0.00220 2.05427 R33 2.61269 0.00756 0.01465 0.00562 0.02029 2.63298 R34 2.05124 0.00127 0.00141 0.00191 0.00332 2.05456 R35 2.03700 0.00525 0.00151 0.01621 0.01772 2.05472 R36 2.62639 0.00954 0.01059 0.01372 0.02438 2.65078 R37 2.63306 0.00868 0.01123 0.00989 0.02119 2.65425 R38 2.62387 0.00810 0.01162 0.01061 0.02223 2.64609 R39 2.05149 0.00103 0.00143 0.00151 0.00295 2.05443 R40 2.61686 0.00942 0.01227 0.01301 0.02520 2.64207 R41 2.05205 0.00102 0.00130 0.00157 0.00287 2.05492 R42 2.62499 0.00836 0.01168 0.01048 0.02209 2.64709 R43 2.05184 0.00086 0.00136 0.00125 0.00261 2.05446 R44 2.61426 0.00930 0.01193 0.01419 0.02612 2.64038 R45 2.05204 0.00104 0.00130 0.00160 0.00290 2.05494 R46 2.05088 0.00119 0.00151 0.00181 0.00331 2.05420 A1 1.78964 0.01021 0.02466 0.01765 0.04217 1.83181 A2 1.93602 0.00021 -0.00551 0.00449 -0.00106 1.93497 A3 1.93678 0.00006 -0.00603 0.00489 -0.00118 1.93559 A4 1.94466 -0.00384 -0.00664 -0.00757 -0.01434 1.93031 A5 1.94497 -0.00384 -0.00666 -0.00765 -0.01445 1.93051 A6 1.90976 -0.00220 0.00071 -0.01013 -0.00939 1.90037 A7 1.93579 0.03410 0.01931 0.08390 0.10321 2.03900 A8 2.06930 0.00339 0.03309 -0.05424 -0.02123 2.04807 A9 2.11563 -0.00828 -0.03795 0.04405 0.00603 2.12165 A10 2.09785 0.00488 0.00494 0.00942 0.01427 2.11211 A11 1.92880 0.00581 0.01980 0.04923 0.06923 1.99803 A12 2.27555 -0.00244 -0.01463 -0.03875 -0.05317 2.22238 A13 2.07882 -0.00338 -0.00517 -0.01039 -0.01611 2.06271 A14 2.07100 0.00562 0.01114 -0.00185 0.00898 2.07998 A15 2.25782 0.00035 -0.01063 -0.01504 -0.02552 2.23230 A16 1.95428 -0.00597 -0.00050 0.01689 0.01654 1.97082 A17 2.12800 -0.00119 -0.00296 -0.00411 -0.00698 2.12102 A18 2.06503 0.00154 0.00392 0.00359 0.00745 2.07248 A19 2.08997 -0.00037 -0.00091 0.00022 -0.00075 2.08922 A20 2.14294 -0.00276 -0.00142 -0.03990 -0.04093 2.10200 A21 2.05878 0.00348 0.00312 0.02405 0.02701 2.08579 A22 2.07996 -0.00074 -0.00131 0.01518 0.01376 2.09372 A23 2.04031 0.01102 0.01158 0.03127 0.04287 2.08317 A24 1.99221 -0.02278 -0.02246 0.10309 0.08041 2.07262 A25 2.24891 0.01172 0.01137 -0.13694 -0.12557 2.12334 A26 2.10389 -0.00947 -0.01288 0.02326 0.01026 2.11414 A27 2.22880 -0.00576 -0.01527 0.04439 0.02925 2.25805 A28 1.94800 0.01514 0.02876 -0.06937 -0.04050 1.90750 A29 2.03867 0.00436 0.03468 -0.02469 0.00973 2.04841 A30 2.11888 0.00761 0.00377 -0.03804 -0.03454 2.08434 A31 2.12348 -0.01194 -0.03814 0.06504 0.02666 2.15014 A32 1.94332 0.03410 0.01885 0.08247 0.10132 2.04464 A33 1.79049 0.01038 0.02412 0.01898 0.04296 1.83345 A34 1.93619 0.00014 -0.00579 0.00459 -0.00125 1.93494 A35 1.93491 0.00007 -0.00524 0.00376 -0.00153 1.93337 A36 1.94400 -0.00386 -0.00639 -0.00761 -0.01415 1.92985 A37 1.94544 -0.00381 -0.00671 -0.00726 -0.01410 1.93134 A38 1.91072 -0.00231 0.00055 -0.01067 -0.01010 1.90062 A39 2.08291 -0.00605 -0.01307 0.04985 0.03636 2.11926 A40 2.16242 0.00021 0.00829 -0.08151 -0.07339 2.08903 A41 2.03607 0.00565 0.00515 0.02883 0.03388 2.06996 A42 2.12766 -0.00212 -0.00220 -0.01925 -0.02132 2.10634 A43 2.10017 -0.00209 -0.00321 0.00273 -0.00051 2.09965 A44 2.05464 0.00422 0.00560 0.01613 0.02173 2.07637 A45 2.09698 -0.00017 -0.00079 0.00184 0.00100 2.09798 A46 2.08580 -0.00015 0.00213 -0.00329 -0.00113 2.08467 A47 2.10040 0.00032 -0.00134 0.00145 0.00013 2.10053 A48 2.07557 0.00013 0.00291 0.00311 0.00593 2.08150 A49 2.10363 0.00010 -0.00150 -0.00081 -0.00227 2.10136 A50 2.10396 -0.00024 -0.00141 -0.00226 -0.00364 2.10032 A51 2.10946 -0.00180 -0.00160 -0.00706 -0.00866 2.10079 A52 2.09538 0.00088 -0.00112 0.00507 0.00394 2.09932 A53 2.07834 0.00092 0.00272 0.00200 0.00471 2.08305 A54 2.12030 -0.00172 -0.00344 -0.00753 -0.01087 2.10943 A55 2.09552 -0.00028 0.00302 -0.01531 -0.01242 2.08310 A56 2.06643 0.00201 0.00060 0.02343 0.02393 2.09036 A57 2.09017 0.00104 -0.00010 0.00145 0.00064 2.09081 A58 2.11045 -0.00009 -0.00198 -0.00223 -0.00488 2.10556 A59 2.07967 -0.00111 0.00282 -0.00508 -0.00263 2.07704 A60 2.10084 0.00067 -0.00146 0.00311 0.00179 2.10263 A61 2.08728 -0.00033 0.00149 -0.00207 -0.00065 2.08662 A62 2.09506 -0.00033 -0.00003 -0.00105 -0.00115 2.09391 A63 2.09828 0.00017 -0.00062 0.00056 -0.00006 2.09822 A64 2.08919 -0.00027 0.00106 -0.00153 -0.00047 2.08872 A65 2.09571 0.00010 -0.00044 0.00096 0.00052 2.09623 A66 2.08721 -0.00047 0.00154 -0.00258 -0.00111 2.08610 A67 2.09812 0.00031 -0.00086 0.00165 0.00082 2.09893 A68 2.09783 0.00016 -0.00068 0.00089 0.00024 2.09807 A69 2.09964 0.00010 -0.00098 0.00071 -0.00027 2.09937 A70 2.09428 0.00005 0.00002 0.00029 0.00031 2.09459 A71 2.08926 -0.00015 0.00096 -0.00099 -0.00004 2.08922 A72 2.10045 0.00064 -0.00125 0.00282 0.00172 2.10217 A73 2.08620 -0.00034 0.00182 -0.00246 -0.00072 2.08548 A74 2.09654 -0.00029 -0.00057 -0.00035 -0.00100 2.09554 D1 -3.14127 -0.00001 -0.00018 0.00047 0.00030 -3.14097 D2 -1.06342 0.00133 0.00334 0.00362 0.00710 -1.05632 D3 1.06336 -0.00129 -0.00340 -0.00281 -0.00635 1.05701 D4 -3.12298 0.00030 -0.00311 0.02322 0.01995 -3.10303 D5 -0.01197 0.00009 0.00077 -0.00558 -0.00465 -0.01662 D6 -3.13331 -0.00031 0.00006 -0.01134 -0.01137 3.13851 D7 0.00255 -0.00008 -0.00050 0.00762 0.00704 0.00959 D8 0.03855 0.00013 -0.00335 0.01651 0.01324 0.05179 D9 -3.10878 0.00036 -0.00391 0.03547 0.03165 -3.07713 D10 -3.12962 0.00117 -0.00359 0.03943 0.03666 -3.09297 D11 0.02731 0.00144 -0.00427 0.04011 0.03644 0.06375 D12 0.01697 0.00097 -0.00305 0.02303 0.02022 0.03719 D13 -3.10929 0.00124 -0.00372 0.02371 0.02001 -3.08928 D14 3.09453 -0.00288 0.00842 -0.06285 -0.05380 3.04073 D15 -0.12973 -0.00365 0.02266 -0.09430 -0.07102 -0.20075 D16 -0.05321 -0.00260 0.00791 -0.04238 -0.03457 -0.08778 D17 3.00571 -0.00337 0.02215 -0.07383 -0.05178 2.95393 D18 0.01285 0.00106 -0.00210 0.00909 0.00728 0.02013 D19 3.13326 0.00029 0.00278 -0.00711 -0.00448 3.12878 D20 -3.14152 0.00088 -0.00163 0.00828 0.00711 -3.13442 D21 -0.02111 0.00010 0.00325 -0.00792 -0.00465 -0.02577 D22 -1.76106 -0.00046 0.00228 0.00500 0.00743 -1.75363 D23 1.46295 0.00192 -0.01217 0.08834 0.07623 1.53918 D24 1.39504 -0.00029 0.00156 0.00575 0.00726 1.40230 D25 -1.66414 0.00209 -0.01289 0.08910 0.07606 -1.58808 D26 -0.00718 -0.00090 0.00299 -0.02486 -0.02218 -0.02936 D27 3.07479 -0.00110 0.01343 -0.03751 -0.02459 3.05019 D28 -3.12729 -0.00014 -0.00197 -0.00847 -0.01040 -3.13770 D29 -0.04533 -0.00034 0.00847 -0.02113 -0.01282 -0.05815 D30 -0.02841 -0.00137 0.00138 0.00570 0.00755 -0.02085 D31 3.05511 -0.00167 0.01365 -0.04166 -0.02935 3.02576 D32 -3.10968 -0.00130 -0.00925 0.01825 0.00956 -3.10012 D33 -0.02617 -0.00160 0.00302 -0.02912 -0.02734 -0.05351 D34 0.05772 0.00313 -0.00676 0.02878 0.02228 0.08000 D35 -3.01354 0.00452 -0.01807 0.05117 0.03371 -2.97984 D36 -3.01581 0.00481 -0.02071 0.07364 0.05205 -2.96376 D37 0.19612 0.00620 -0.03203 0.09603 0.06348 0.25960 D38 0.85901 0.00430 -0.06887 0.28589 0.21692 1.07593 D39 -2.21626 0.00773 -0.07757 0.33728 0.25869 -1.95757 D40 -2.34910 0.00370 -0.05488 0.24004 0.18617 -2.16293 D41 0.85882 0.00713 -0.06359 0.29142 0.22794 1.08676 D42 0.11522 0.00520 -0.02190 0.16346 0.14143 0.25666 D43 -2.95705 0.00523 -0.02660 0.12361 0.09765 -2.85940 D44 -3.10294 0.00359 -0.00943 0.13750 0.12744 -2.97550 D45 0.10797 0.00363 -0.01413 0.09766 0.08365 0.19163 D46 -3.09954 -0.00007 -0.00453 -0.00521 -0.01047 -3.11001 D47 -0.02746 0.00073 0.00139 0.03034 0.03246 0.00501 D48 -3.14133 0.00001 -0.00006 0.00025 0.00018 -3.14115 D49 -1.06370 0.00139 0.00329 0.00416 0.00759 -1.05611 D50 1.06314 -0.00140 -0.00331 -0.00367 -0.00710 1.05603 D51 -3.10547 0.00233 -0.00732 0.05163 0.04566 -3.05981 D52 0.07775 0.00212 -0.01550 0.06247 0.04803 0.12578 D53 -0.02547 -0.00102 0.00088 -0.00035 0.00030 -0.02517 D54 -3.12544 -0.00123 -0.00730 0.01049 0.00268 -3.12276 D55 3.08827 -0.00284 0.01021 -0.05607 -0.04508 3.04319 D56 -0.00614 -0.00326 0.00455 -0.07149 -0.06616 -0.07230 D57 0.01137 0.00091 0.00209 -0.00684 -0.00472 0.00664 D58 -3.08304 0.00049 -0.00357 -0.02225 -0.02581 -3.10885 D59 0.01853 0.00046 -0.00234 0.00585 0.00378 0.02230 D60 -3.12064 0.00022 -0.00334 0.00544 0.00215 -3.11849 D61 3.11953 0.00053 0.00556 -0.00500 0.00094 3.12047 D62 -0.01964 0.00028 0.00456 -0.00541 -0.00068 -0.02032 D63 0.00338 0.00018 0.00075 -0.00459 -0.00394 -0.00056 D64 3.13811 -0.00006 0.00004 0.00156 0.00148 3.13959 D65 -3.14066 0.00043 0.00176 -0.00418 -0.00230 3.14022 D66 -0.00593 0.00019 0.00105 0.00196 0.00312 -0.00282 D67 -0.01730 -0.00028 0.00220 -0.00266 -0.00059 -0.01789 D68 3.12201 -0.00020 0.00096 0.00801 0.00904 3.13105 D69 3.13116 -0.00004 0.00291 -0.00882 -0.00601 3.12515 D70 -0.01272 0.00004 0.00167 0.00186 0.00362 -0.00910 D71 0.00972 -0.00024 -0.00365 0.00873 0.00515 0.01487 D72 3.10489 0.00012 0.00196 0.02290 0.02536 3.13025 D73 -3.12961 -0.00032 -0.00241 -0.00184 -0.00439 -3.13400 D74 -0.03443 0.00004 0.00320 0.01233 0.01582 -0.01862 D75 -3.08548 0.00174 -0.01128 0.06015 0.04900 -3.03649 D76 0.05986 0.00186 -0.01153 0.06358 0.05215 0.11202 D77 -0.02484 -0.00055 0.00281 -0.02159 -0.01879 -0.04364 D78 3.12050 -0.00043 0.00256 -0.01817 -0.01563 3.10487 D79 3.08120 -0.00176 0.01206 -0.06317 -0.05099 3.03021 D80 -0.06092 -0.00184 0.01179 -0.06454 -0.05265 -0.11357 D81 0.02153 0.00050 -0.00224 0.01938 0.01712 0.03865 D82 -3.12059 0.00042 -0.00252 0.01801 0.01546 -3.10513 D83 0.01089 0.00026 -0.00122 0.00935 0.00816 0.01905 D84 -3.13423 0.00016 -0.00089 0.00632 0.00543 -3.12880 D85 -3.13447 0.00014 -0.00096 0.00590 0.00499 -3.12948 D86 0.00359 0.00004 -0.00064 0.00287 0.00226 0.00585 D87 0.00665 0.00011 -0.00101 0.00543 0.00442 0.01106 D88 3.14026 -0.00004 -0.00003 -0.00098 -0.00103 3.13923 D89 -3.13140 0.00021 -0.00134 0.00848 0.00716 -3.12424 D90 0.00221 0.00005 -0.00036 0.00206 0.00171 0.00392 D91 -0.00996 -0.00016 0.00158 -0.00764 -0.00607 -0.01604 D92 3.13182 -0.00023 0.00138 -0.00893 -0.00755 3.12428 D93 3.13961 -0.00001 0.00061 -0.00122 -0.00063 3.13898 D94 -0.00179 -0.00008 0.00040 -0.00252 -0.00211 -0.00389 D95 -0.00423 -0.00016 0.00007 -0.00490 -0.00482 -0.00905 D96 3.13789 -0.00007 0.00034 -0.00353 -0.00315 3.13474 D97 3.13717 -0.00009 0.00027 -0.00361 -0.00335 3.13382 D98 -0.00390 -0.00000 0.00054 -0.00224 -0.00168 -0.00557 Item Value Threshold Converged? Maximum Force 0.039523 0.000450 NO RMS Force 0.007681 0.000300 NO Maximum Displacement 1.019557 0.001800 NO RMS Displacement 0.265483 0.001200 NO Predicted change in Energy=-2.212293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272184 -0.250267 -0.205559 2 8 0 0.140022 -0.085809 1.226240 3 6 0 1.297724 -0.084473 1.957595 4 6 0 1.168685 0.036627 3.479035 5 6 0 2.410023 0.027719 4.179637 6 6 0 2.404257 0.074172 5.589655 7 6 0 1.217498 0.104503 6.310366 8 6 0 -0.016337 0.124981 5.645916 9 6 0 -0.041977 0.140032 4.245097 10 6 0 -1.461035 0.391068 3.772616 11 8 0 -1.714685 0.241516 2.436844 12 6 0 -3.059497 0.520984 1.985320 13 1 0 -3.040105 0.341247 0.908416 14 1 0 -3.778710 -0.141256 2.472026 15 1 0 -3.332085 1.556572 2.198132 16 8 0 -2.320489 0.743121 4.590019 17 6 0 -1.271627 0.005639 6.453776 18 6 0 -1.611957 0.963223 7.425105 19 6 0 -2.737414 0.786704 8.238751 20 6 0 -3.525124 -0.363846 8.111566 21 6 0 -3.173635 -1.333882 7.161040 22 6 0 -2.065476 -1.144482 6.337978 23 1 0 -1.795633 -1.907464 5.611831 24 1 0 -3.767886 -2.238140 7.054973 25 1 0 -4.398657 -0.505008 8.743021 26 1 0 -2.994237 1.550374 8.968656 27 1 0 -1.026566 1.872479 7.526988 28 1 0 1.248731 0.053791 7.393127 29 1 0 3.353620 0.054863 6.116741 30 6 0 3.802071 -0.009132 3.598600 31 6 0 4.508543 -1.220288 3.557931 32 6 0 5.844383 -1.249435 3.139134 33 6 0 6.494756 -0.065513 2.778457 34 6 0 5.804546 1.151204 2.851853 35 6 0 4.469798 1.180394 3.263972 36 1 0 3.939495 2.127287 3.325752 37 1 0 6.307630 2.078645 2.588678 38 1 0 7.532567 -0.087094 2.455304 39 1 0 6.376125 -2.197215 3.101188 40 1 0 4.010142 -2.141820 3.848256 41 8 0 2.396883 -0.234153 1.424234 42 1 0 -0.750303 -0.222160 -0.588026 43 1 0 0.865991 0.558298 -0.636736 44 1 0 0.746423 -1.204000 -0.446001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447261 0.000000 3 C 2.399678 1.369363 0.000000 4 C 3.802928 2.479561 1.531698 0.000000 5 C 4.886469 3.726707 2.487422 1.425427 0.000000 6 C 6.183486 4.918510 3.800190 2.445968 1.410794 7 C 6.593691 5.200529 4.357610 2.832565 2.442952 8 C 5.870589 4.427461 3.921013 2.471327 2.836663 9 C 4.478769 3.032759 2.660426 1.436400 2.455443 10 C 4.386484 3.045460 3.336344 2.669690 3.909320 11 O 3.342423 2.238893 3.067663 3.072778 4.482885 12 C 4.061389 3.343849 4.399172 4.510355 5.913881 13 H 3.544304 3.224376 4.483166 4.941133 6.364204 14 H 4.857066 4.112362 5.102749 5.051972 6.422220 15 H 4.693949 3.962010 4.917928 4.920150 6.263830 16 O 5.541330 4.249264 4.550388 3.729310 4.801870 17 C 6.840731 5.415557 5.179318 3.847748 4.327441 18 C 7.952961 6.526548 6.281527 4.915487 5.252100 19 C 9.024376 7.629956 7.516263 6.202831 6.599134 20 C 9.143688 7.805019 7.823636 6.607009 7.130172 21 C 8.204552 6.910851 6.973515 5.855868 6.474562 22 C 7.005866 5.666999 5.623388 4.475307 5.105153 23 H 6.392511 5.128216 5.123046 4.137087 4.845994 24 H 8.543368 7.340191 7.502130 6.506276 7.181102 25 H 10.097462 8.790753 8.869477 7.681029 8.213793 26 H 9.903436 8.511503 8.381446 7.053884 7.379648 27 H 8.123121 6.700391 6.344298 4.957358 5.139848 28 H 7.667211 6.267313 5.437511 3.914948 3.416986 29 H 7.039874 5.853545 4.641618 3.425166 2.154874 30 C 5.195178 4.364009 2.995051 2.636496 1.508894 31 C 5.749047 5.080138 3.763046 3.569413 2.519489 32 C 6.575310 6.128043 4.839967 4.861239 3.809015 33 C 6.903542 6.541592 5.261494 5.372921 4.319380 34 C 6.474482 6.021598 4.757945 4.809037 3.814186 35 C 5.630666 4.950007 3.656304 3.500257 2.531753 36 H 5.618905 4.872549 3.707114 3.474441 2.734336 37 H 7.046858 6.676862 5.493315 5.601012 4.682819 38 H 7.734337 7.494018 6.254677 6.446885 5.406197 39 H 7.209943 6.845615 5.617975 5.678931 4.673687 40 H 5.829556 5.106856 3.894161 3.599422 2.716081 41 O 2.677840 2.270380 1.230865 2.409149 2.767851 42 H 1.092039 2.025545 3.270100 4.504494 5.725444 43 H 1.091924 2.100615 2.707415 4.159728 5.085568 44 H 1.091934 2.101063 2.708237 4.138040 5.067665 6 7 8 9 10 6 C 0.000000 7 C 1.388791 0.000000 8 C 2.421781 1.401522 0.000000 9 C 2.792173 2.419271 1.401134 0.000000 10 C 4.282818 3.700923 2.380589 1.516570 0.000000 11 O 5.189788 4.860107 3.632645 2.465367 1.367842 12 C 6.560752 6.096898 4.776777 3.789082 2.401330 13 H 7.185152 6.882172 5.624398 4.490290 3.271022 14 H 6.927849 6.305184 4.929493 4.145610 2.710446 15 H 6.826826 6.302196 4.993080 4.125708 2.708916 16 O 4.875448 3.985571 2.608856 2.382080 1.237235 17 C 3.776708 2.495212 1.497543 2.531475 2.715336 18 C 4.504360 3.160041 2.532621 3.640733 3.700110 19 C 5.827709 4.452572 3.816403 4.861362 4.661763 20 C 6.458286 5.094716 4.316245 5.228364 4.863830 21 C 5.963618 4.698366 3.793733 4.525752 4.170116 22 C 4.692933 3.512641 2.507879 3.181930 3.050303 23 H 4.643969 3.689840 2.701460 3.022501 2.962755 24 H 6.751984 5.558459 4.652300 5.237700 4.796683 25 H 7.520559 6.150652 5.403117 6.295082 5.842730 26 H 6.537627 5.186113 4.684041 5.746035 5.540174 27 H 4.331017 3.105114 2.759120 3.839479 4.059390 28 H 2.142001 1.084398 2.158290 3.403448 4.534831 29 H 1.086040 2.145454 3.403411 3.878193 5.365525 30 C 2.434158 3.747880 4.334712 3.900886 5.281168 31 C 3.198679 4.490205 5.161780 4.798947 6.186956 32 C 4.426224 5.770435 6.520814 6.148414 7.514099 33 C 4.965333 6.352381 7.117089 6.702400 8.030656 34 C 4.496389 5.839341 6.537782 6.094704 7.363034 35 C 3.301362 4.584268 5.187771 4.732977 6.004709 36 H 3.420160 4.517615 5.004098 4.543842 5.690332 37 H 5.316023 6.607394 7.290821 6.842474 8.037524 38 H 6.012464 7.401237 8.198228 7.786440 9.102133 39 H 5.208397 6.496781 7.261667 6.925552 8.280767 40 H 3.243756 4.348196 4.958074 4.667333 6.029513 41 O 4.176823 5.037849 4.875982 3.747708 4.559532 42 H 6.942823 7.180999 6.286592 4.898161 4.460536 43 H 6.431841 6.970775 6.359086 4.983136 4.988527 44 H 6.388371 6.898013 6.281675 4.943116 5.021339 11 12 13 14 15 11 O 0.000000 12 C 1.445854 0.000000 13 H 2.025531 1.091973 0.000000 14 H 2.099512 1.092113 1.795334 0.000000 15 H 2.098175 1.091804 1.796006 1.776826 0.000000 16 O 2.292328 2.716603 3.772738 2.719269 2.721424 17 C 4.048171 4.840368 5.830195 4.707588 4.976081 18 C 5.041247 5.646434 6.700277 5.517943 5.534632 19 C 5.916531 6.267356 7.350093 5.933003 6.118448 20 C 5.987205 6.207304 7.253811 5.649626 6.220448 21 C 5.189262 5.499239 6.474504 4.875995 5.745458 22 C 4.154864 4.765237 5.712919 4.345943 5.102775 23 H 3.834738 4.543819 5.359807 4.112233 5.100350 24 H 5.629516 5.815149 6.705451 5.039886 6.178888 25 H 6.894119 6.965094 7.996427 6.312054 6.944296 26 H 6.783431 7.059099 8.150556 6.758936 6.778950 27 H 5.389167 6.055529 7.085514 6.097710 5.814802 28 H 5.777700 6.929897 7.779989 7.037787 7.087327 29 H 6.266115 7.642903 8.251569 8.012024 7.893623 30 C 5.643324 7.068579 7.360383 7.665172 7.436997 31 C 6.490167 7.923406 8.151099 8.427459 8.428253 32 C 7.736643 9.151215 9.297338 9.709635 9.641925 33 C 8.222280 9.605040 9.725024 10.278314 9.976710 34 C 7.585420 8.928567 9.091800 9.677474 9.168953 35 C 6.309791 7.665510 7.915267 8.391175 7.883331 36 H 6.026280 7.304989 7.599229 8.089860 7.380591 37 H 8.231382 9.514905 9.655154 10.328399 9.661739 38 H 9.253107 10.619908 10.693817 11.311419 10.991289 39 H 8.476436 9.882546 9.995870 10.379956 10.447764 40 H 6.359718 7.780800 8.032077 8.158583 8.385065 41 O 4.261059 5.536888 5.491629 6.264538 6.051999 42 H 3.208561 3.536488 2.792841 4.306009 4.194301 43 H 4.025808 4.720807 4.206208 5.632674 5.163029 44 H 4.056768 4.834451 4.308135 5.488272 5.589850 16 17 18 19 20 16 O 0.000000 17 C 2.262208 0.000000 18 C 2.930560 1.405799 0.000000 19 C 3.672734 2.438181 1.399940 0.000000 20 C 3.883016 2.821885 2.427458 1.400152 0.000000 21 C 3.413495 2.431496 2.790209 2.418395 1.402860 22 C 2.585235 1.402278 2.414529 2.791759 2.426022 23 H 2.888802 2.154859 3.400375 3.878943 3.409190 24 H 4.130239 3.409881 3.877339 3.407768 2.165249 25 H 4.808746 3.908928 3.414426 2.163917 1.087070 26 H 4.503117 3.417340 2.153600 1.087158 2.163488 27 H 3.402275 2.167240 1.086190 2.147677 3.403773 28 H 4.590416 2.690149 3.001936 4.140240 4.845644 29 H 5.916088 4.637772 5.214776 6.491472 7.174382 30 C 6.247763 5.821913 6.700695 8.057867 8.612809 31 C 7.180241 6.580211 7.561962 8.856748 9.274098 32 C 8.528803 7.949822 8.880451 10.188189 10.644107 33 C 9.035718 8.592424 9.400449 10.759835 11.354693 34 C 8.318891 8.022368 8.715186 10.105276 10.816778 35 C 6.932359 6.672246 7.372241 8.766261 9.476425 36 H 6.534653 6.437525 6.998454 8.397371 9.210336 37 H 8.957312 8.756797 9.346393 10.742685 11.539113 38 H 10.115779 9.670068 10.460612 11.818811 12.423463 39 H 9.300177 8.636002 9.617384 10.879105 11.247216 40 H 6.996427 6.268764 7.351404 8.566341 8.838396 41 O 5.764621 6.229909 7.315392 8.593067 8.933499 42 H 5.496307 7.064747 8.146033 9.103758 9.132503 43 H 6.124278 7.426318 8.443783 9.581804 9.831837 44 H 6.209567 7.289903 8.497831 9.566867 9.601247 21 22 23 24 25 21 C 0.000000 22 C 1.393312 0.000000 23 H 2.151263 1.087312 0.000000 24 H 1.087229 2.146711 2.466128 0.000000 25 H 2.165728 3.411289 4.306619 2.500225 0.000000 26 H 3.408606 3.878829 4.966042 4.314343 2.499581 27 H 3.876155 3.405163 4.306653 4.963348 4.301416 28 H 4.640778 3.678745 4.035801 5.525734 5.833306 29 H 6.754571 5.554636 5.533576 7.540158 8.204182 30 C 7.943955 6.574293 6.244282 8.615059 9.693447 31 C 8.485938 7.138076 6.665835 9.042378 10.331263 32 C 9.874589 8.532848 8.057113 10.426267 11.699470 33 C 10.690818 9.333378 8.952729 11.328315 12.427214 34 C 10.264135 8.908450 8.644978 10.990237 11.897657 35 C 8.940402 7.587119 7.369053 9.691104 10.559832 36 H 8.791231 7.472460 7.375437 9.610815 10.285940 37 H 11.065542 9.723925 9.523203 11.836319 12.616489 38 H 11.761003 10.407481 10.014626 12.388874 13.493115 39 H 10.412764 9.101961 8.553649 10.887380 12.279649 40 H 7.951977 6.641275 6.072243 8.413681 9.866396 41 O 8.071618 6.699718 6.157364 8.586359 9.990864 42 H 8.194906 7.109845 6.509316 8.460817 10.022920 43 H 8.983553 7.754972 7.225567 9.405066 10.808653 44 H 8.558668 7.343888 6.607136 8.815500 10.554552 26 27 28 29 30 26 H 0.000000 27 H 2.460465 0.000000 28 H 4.767057 2.915907 0.000000 29 H 7.117954 4.947580 2.461650 0.000000 30 C 8.801101 6.502955 4.574051 2.558561 0.000000 31 C 9.656305 7.480377 5.192146 3.083401 1.402731 32 C 10.951870 8.729808 6.396474 4.095270 2.433207 33 C 11.444241 9.103551 6.987861 4.585343 2.815380 34 C 10.723488 8.309104 6.525560 4.227114 2.431854 35 C 9.401709 6.990158 5.356718 3.263582 1.404567 36 H 8.958339 6.509767 5.299353 3.525310 2.158152 37 H 11.291941 8.844198 7.264656 5.026838 3.414174 38 H 12.486739 10.140052 7.993031 5.557865 3.902538 39 H 11.673701 9.536768 7.055348 4.827106 3.414802 40 H 9.429322 7.417283 5.001221 3.225284 2.157308 41 O 9.442829 7.307633 6.085134 4.797760 2.598665 42 H 9.975334 8.385540 8.232320 7.865927 6.188483 43 H 10.399477 8.482643 8.054795 7.214651 5.184652 44 H 10.498328 8.727930 7.955268 7.172991 5.208022 31 32 33 34 35 31 C 0.000000 32 C 1.400253 0.000000 33 C 2.426135 1.398122 0.000000 34 C 2.793231 2.418095 1.400777 0.000000 35 C 2.418922 2.794483 2.426616 1.397228 0.000000 36 H 3.403524 3.881453 3.411343 2.157715 1.087035 37 H 3.880608 3.404955 2.160658 1.087429 2.154183 38 H 3.412424 2.160701 1.087173 2.162565 3.411894 39 H 2.156586 1.087417 2.159255 3.405991 3.881858 40 H 1.087159 2.159548 3.410108 3.880298 3.404376 41 O 3.159784 3.982077 4.319135 3.945818 3.111681 42 H 6.770574 7.644402 7.990533 7.528939 6.637356 43 H 5.833248 6.504574 6.613296 6.075452 5.346957 44 H 5.494114 6.232532 6.688544 6.481314 5.771720 36 37 38 39 40 36 H 0.000000 37 H 2.480667 0.000000 38 H 4.309446 2.491722 0.000000 39 H 4.968794 4.307010 2.491412 0.000000 40 H 4.301544 4.967627 4.309257 2.481744 0.000000 41 O 3.401739 4.690300 5.240228 4.743433 3.481046 42 H 6.544598 8.074625 8.825306 8.264207 6.784359 43 H 5.254471 6.505858 7.377024 7.206005 6.106675 44 H 5.959808 7.135269 7.464369 6.727747 5.474671 41 42 43 44 41 O 0.000000 42 H 3.735520 0.000000 43 H 2.686858 1.795520 0.000000 44 H 2.676266 1.795653 1.776618 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635372 4.005142 0.326452 2 8 0 -0.857209 2.798101 0.147352 3 6 0 -1.547886 1.616008 0.119475 4 6 0 -0.731573 0.327209 -0.017370 5 6 0 -1.510734 -0.866276 -0.035945 6 6 0 -0.855783 -2.114247 -0.098772 7 6 0 0.529760 -2.206981 -0.119068 8 6 0 1.319011 -1.048834 -0.112600 9 6 0 0.696689 0.206511 -0.110885 10 6 0 1.740699 1.283598 -0.334294 11 8 0 1.349327 2.583303 -0.165222 12 6 0 2.337329 3.608105 -0.418457 13 1 0 1.822591 4.551817 -0.226475 14 1 0 3.194280 3.495658 0.249152 15 1 0 2.686008 3.562881 -1.452098 16 8 0 2.882978 0.959993 -0.682469 17 6 0 2.804260 -1.189988 0.016795 18 6 0 3.561774 -1.878601 -0.946666 19 6 0 4.933971 -2.085667 -0.762189 20 6 0 5.564855 -1.630288 0.401873 21 6 0 4.806913 -0.965494 1.377367 22 6 0 3.445841 -0.741880 1.180392 23 1 0 2.865456 -0.235011 1.947518 24 1 0 5.277888 -0.613610 2.291931 25 1 0 6.629834 -1.791020 0.549212 26 1 0 5.504537 -2.601854 -1.530250 27 1 0 3.096778 -2.222605 -1.866039 28 1 0 1.000323 -3.183239 -0.081501 29 1 0 -1.455802 -3.019485 -0.100382 30 6 0 -3.014208 -0.992138 -0.013952 31 6 0 -3.670180 -1.302537 1.186467 32 6 0 -5.048975 -1.546379 1.199736 33 6 0 -5.782387 -1.504949 0.010141 34 6 0 -5.125726 -1.230986 -1.196473 35 6 0 -3.750977 -0.981718 -1.209724 36 1 0 -3.243869 -0.775798 -2.148916 37 1 0 -5.685660 -1.212774 -2.128485 38 1 0 -6.852542 -1.696332 0.019360 39 1 0 -5.546390 -1.774132 2.139514 40 1 0 -3.101850 -1.346898 2.112181 41 8 0 -2.770390 1.580702 0.258272 42 1 0 -0.903765 4.815847 0.318712 43 1 0 -2.354208 4.128608 -0.486154 44 1 0 -2.175067 3.983483 1.275441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3534957 0.1332738 0.1039813 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2223.5142299851 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.81D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999637 -0.000485 0.003198 0.026746 Ang= -3.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.03842752 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003664536 0.000806876 0.008946139 2 8 0.034404806 -0.002014881 -0.000151633 3 6 0.008872866 -0.007287261 -0.018200819 4 6 0.000292846 0.003960811 -0.005043368 5 6 0.000479424 0.001132995 0.006206922 6 6 -0.006949810 0.000219004 -0.004401324 7 6 0.001159449 -0.003719838 -0.003234204 8 6 0.004812314 -0.004013238 0.012176857 9 6 -0.005255304 0.000120395 -0.015346398 10 6 -0.024700032 0.011634971 -0.007704150 11 8 -0.017571772 0.003399856 0.034031099 12 6 0.005636582 -0.000712377 0.006853181 13 1 0.000340282 0.000153784 0.001023847 14 1 -0.000345760 -0.000766616 0.000624603 15 1 0.000099665 0.001166690 0.000437973 16 8 0.010796900 0.002730557 -0.051094894 17 6 0.007228440 0.001325003 0.019736177 18 6 -0.000093872 -0.004489653 0.002010664 19 6 -0.000367404 -0.004995016 -0.003406789 20 6 0.003416499 0.002073952 -0.001882164 21 6 0.001289543 0.003375794 0.000008114 22 6 0.000635846 -0.008871457 0.011813681 23 1 -0.000324028 0.000169342 -0.000147656 24 1 -0.000246723 0.000190649 0.000451892 25 1 0.000481501 -0.000134754 0.000019673 26 1 -0.000163417 -0.000343598 0.000048814 27 1 0.001981736 -0.000499526 -0.000931164 28 1 -0.001885355 0.001605350 0.001258482 29 1 -0.000066784 0.000579222 -0.000947767 30 6 -0.001396270 -0.000698676 -0.000419678 31 6 0.003364349 0.001906360 -0.001574627 32 6 -0.002645045 0.002376544 0.000595160 33 6 -0.002992904 0.001083132 0.001308063 34 6 -0.000715299 -0.003275920 0.000163735 35 6 0.000692813 -0.002614040 -0.000274379 36 1 0.000034887 -0.000215149 -0.000419586 37 1 -0.000284422 -0.000210375 0.000166477 38 1 -0.000366749 0.000034084 0.000111050 39 1 -0.000277424 0.000235748 0.000035219 40 1 -0.000022085 0.000260137 -0.000609715 41 8 -0.025002210 0.004402843 0.006490172 42 1 0.000788555 -0.000012692 0.000823819 43 1 0.000667405 0.000905797 0.000055719 44 1 0.000531426 -0.000974832 0.000392781 ------------------------------------------------------------------- Cartesian Forces: Max 0.051094894 RMS 0.008255893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057223342 RMS 0.012143866 Search for a local minimum. Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 6.31D-04 DEPred=-2.21D-02 R=-2.85D-02 Trust test=-2.85D-02 RLast= 6.75D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00242 0.00284 0.00295 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.00596 Eigenvalues --- 0.01247 0.01265 0.01312 0.01342 0.01372 Eigenvalues --- 0.01450 0.01671 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 --- 0.01766 0.01767 0.01768 0.01770 0.01777 Eigenvalues --- 0.01781 0.03095 0.09781 0.09793 0.10360 Eigenvalues --- 0.10365 0.15596 0.15945 0.15971 0.15991 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.20088 Eigenvalues --- 0.21789 0.21995 0.21999 0.22037 0.22043 Eigenvalues --- 0.22595 0.23420 0.23598 0.24561 0.24707 Eigenvalues --- 0.24870 0.24949 0.24973 0.24987 0.24998 Eigenvalues --- 0.25000 0.26093 0.27515 0.28287 0.28380 Eigenvalues --- 0.28537 0.32264 0.32373 0.32377 0.34574 Eigenvalues --- 0.34762 0.34801 0.34806 0.34812 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 0.34858 0.36622 0.38241 Eigenvalues --- 0.38259 0.38395 0.38506 0.39863 0.40927 Eigenvalues --- 0.41178 0.41528 0.41710 0.41752 0.41786 Eigenvalues --- 0.41789 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.46635 0.69102 0.74932 0.89153 2.33259 Eigenvalues --- 4.71606 RFO step: Lambda=-2.94400649D-02 EMin= 2.28997789D-03 Quartic linear search produced a step of -0.51446. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.23125594 RMS(Int)= 0.01664667 Iteration 2 RMS(Cart)= 0.06940074 RMS(Int)= 0.00180427 Iteration 3 RMS(Cart)= 0.00313856 RMS(Int)= 0.00039301 Iteration 4 RMS(Cart)= 0.00000664 RMS(Int)= 0.00039300 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73493 -0.00968 -0.02868 0.02772 -0.00096 2.73397 R2 2.06366 -0.00103 -0.00111 0.00170 0.00059 2.06424 R3 2.06344 0.00101 0.00088 0.00020 0.00108 2.06452 R4 2.06346 0.00100 0.00087 0.00018 0.00105 2.06451 R5 2.58772 -0.03924 -0.06020 0.02498 -0.03522 2.55250 R6 2.89449 0.00398 -0.01837 0.04664 0.02827 2.92276 R7 2.32600 -0.02567 -0.02821 0.01002 -0.01819 2.30781 R8 2.69367 -0.00493 -0.01065 0.02332 0.01283 2.70649 R9 2.71440 0.03298 0.01576 0.02815 0.04418 2.75858 R10 2.66601 -0.01895 -0.02147 -0.00041 -0.02199 2.64402 R11 2.85140 -0.00387 -0.00847 0.00161 -0.00686 2.84453 R12 2.62444 -0.01835 -0.01564 -0.01748 -0.03338 2.59105 R13 2.05232 -0.00053 -0.00189 0.00147 -0.00041 2.05190 R14 2.64849 -0.00672 -0.00303 -0.00870 -0.01189 2.63660 R15 2.04922 0.00113 -0.00649 0.01226 0.00576 2.05498 R16 2.64776 0.05179 0.02051 0.05982 0.08044 2.72820 R17 2.82995 0.00433 0.01892 -0.02720 -0.00828 2.82167 R18 2.86590 0.03193 -0.02105 0.09019 0.06914 2.93505 R19 2.58485 -0.04012 -0.06448 0.03288 -0.03161 2.55324 R20 2.33803 -0.04048 -0.03150 -0.00142 -0.03292 2.30511 R21 2.73227 -0.00815 -0.02886 0.02961 0.00075 2.73302 R22 2.06353 -0.00103 -0.00129 0.00198 0.00069 2.06422 R23 2.06380 0.00097 0.00096 0.00001 0.00097 2.06476 R24 2.06321 0.00117 0.00092 0.00034 0.00126 2.06447 R25 2.65658 -0.00577 -0.00048 -0.01094 -0.01146 2.64511 R26 2.64992 0.00425 -0.00540 0.01304 0.00762 2.65754 R27 2.64550 -0.00308 -0.01400 0.01337 -0.00066 2.64484 R28 2.05260 0.00056 -0.00436 0.00813 0.00377 2.05637 R29 2.64590 -0.00545 -0.01580 0.00944 -0.00635 2.63955 R30 2.05443 -0.00017 -0.00151 0.00155 0.00004 2.05447 R31 2.65102 -0.00408 -0.01574 0.01389 -0.00181 2.64922 R32 2.05427 -0.00036 -0.00113 0.00074 -0.00039 2.05387 R33 2.63298 -0.00326 -0.01044 0.00650 -0.00391 2.62907 R34 2.05456 -0.00007 -0.00171 0.00215 0.00044 2.05501 R35 2.05472 -0.00010 -0.00912 0.01141 0.00230 2.05702 R36 2.65078 -0.00251 -0.01254 0.01189 -0.00070 2.65008 R37 2.65425 -0.00352 -0.01090 0.01009 -0.00086 2.65339 R38 2.64609 -0.00452 -0.01144 0.00748 -0.00395 2.64215 R39 2.05443 -0.00037 -0.00152 0.00140 -0.00011 2.05432 R40 2.64207 -0.00286 -0.01297 0.01066 -0.00226 2.63980 R41 2.05492 -0.00034 -0.00148 0.00144 -0.00003 2.05489 R42 2.64709 -0.00407 -0.01136 0.00834 -0.00299 2.64410 R43 2.05446 -0.00038 -0.00134 0.00105 -0.00029 2.05417 R44 2.64038 -0.00315 -0.01344 0.01013 -0.00331 2.63707 R45 2.05494 -0.00035 -0.00149 0.00147 -0.00002 2.05492 R46 2.05420 -0.00023 -0.00171 0.00185 0.00014 2.05434 A1 1.83181 -0.00046 -0.02170 0.03112 0.00948 1.84129 A2 1.93497 -0.00047 0.00054 0.00115 0.00173 1.93670 A3 1.93559 -0.00076 0.00061 0.00063 0.00128 1.93687 A4 1.93031 0.00057 0.00738 -0.01064 -0.00320 1.92711 A5 1.93051 0.00056 0.00744 -0.01078 -0.00329 1.92723 A6 1.90037 0.00053 0.00483 -0.01050 -0.00564 1.89473 A7 2.03900 -0.01820 -0.05310 0.06950 0.01641 2.05541 A8 2.04807 0.03058 0.01092 0.01291 0.02381 2.07188 A9 2.12165 -0.02111 -0.00310 -0.02962 -0.03275 2.08890 A10 2.11211 -0.00939 -0.00734 0.01716 0.00980 2.12191 A11 1.99803 -0.05616 -0.03561 -0.01701 -0.05286 1.94516 A12 2.22238 0.05284 0.02735 0.02205 0.04911 2.27149 A13 2.06271 0.00333 0.00829 -0.00532 0.00344 2.06615 A14 2.07998 0.01414 -0.00462 0.02153 0.01699 2.09697 A15 2.23230 -0.01096 0.01313 0.00179 0.01484 2.24714 A16 1.97082 -0.00318 -0.00851 -0.02315 -0.03174 1.93908 A17 2.12102 0.00014 0.00359 -0.00224 0.00106 2.12207 A18 2.07248 -0.00087 -0.00383 0.00243 -0.00123 2.07125 A19 2.08922 0.00070 0.00038 -0.00049 0.00006 2.08928 A20 2.10200 0.00941 0.02106 -0.00618 0.01439 2.11640 A21 2.08579 -0.00282 -0.01390 0.01413 0.00037 2.08616 A22 2.09372 -0.00659 -0.00708 -0.00672 -0.01370 2.08002 A23 2.08317 0.00510 -0.02205 0.03386 0.01195 2.09513 A24 2.07262 -0.05722 -0.04137 -0.09020 -0.13141 1.94121 A25 2.12334 0.05194 0.06460 0.05462 0.11918 2.24252 A26 2.11414 -0.03250 -0.00528 -0.04374 -0.04886 2.06529 A27 2.25805 0.00349 -0.01505 -0.01325 -0.02865 2.22940 A28 1.90750 0.02883 0.02084 0.05920 0.07975 1.98725 A29 2.04841 0.02140 -0.00501 0.01458 0.00878 2.05718 A30 2.08434 0.02440 0.01777 0.04421 0.06110 2.14544 A31 2.15014 -0.04589 -0.01371 -0.05641 -0.07084 2.07930 A32 2.04464 -0.01873 -0.05212 0.06890 0.01678 2.06142 A33 1.83345 -0.00033 -0.02210 0.03230 0.01026 1.84371 A34 1.93494 -0.00040 0.00064 0.00142 0.00210 1.93704 A35 1.93337 -0.00052 0.00079 0.00020 0.00103 1.93441 A36 1.92985 0.00042 0.00728 -0.01085 -0.00352 1.92634 A37 1.93134 0.00038 0.00725 -0.01073 -0.00342 1.92793 A38 1.90062 0.00044 0.00520 -0.01130 -0.00608 1.89454 A39 2.11926 -0.00479 -0.01870 -0.00218 -0.02070 2.09856 A40 2.08903 0.00555 0.03776 -0.01587 0.02196 2.11100 A41 2.06996 -0.00126 -0.01743 0.01712 -0.00023 2.06972 A42 2.10634 0.00025 0.01097 -0.01079 0.00009 2.10643 A43 2.09965 -0.00223 0.00026 -0.00870 -0.00842 2.09123 A44 2.07637 0.00198 -0.01118 0.01988 0.00871 2.08508 A45 2.09798 0.00132 -0.00052 0.00268 0.00215 2.10013 A46 2.08467 -0.00032 0.00058 -0.00241 -0.00182 2.08285 A47 2.10053 -0.00100 -0.00007 -0.00027 -0.00033 2.10020 A48 2.08150 0.00051 -0.00305 0.00293 -0.00009 2.08141 A49 2.10136 -0.00023 0.00117 -0.00067 0.00046 2.10182 A50 2.10032 -0.00028 0.00187 -0.00224 -0.00041 2.09992 A51 2.10079 -0.00013 0.00446 -0.00516 -0.00064 2.10015 A52 2.09932 -0.00048 -0.00203 0.00222 0.00016 2.09948 A53 2.08305 0.00062 -0.00242 0.00286 0.00041 2.08346 A54 2.10943 -0.00074 0.00559 -0.00639 -0.00103 2.10840 A55 2.08310 0.00051 0.00639 -0.00839 -0.00225 2.08085 A56 2.09036 0.00024 -0.01231 0.01600 0.00345 2.09381 A57 2.09081 0.00145 -0.00033 0.00334 0.00343 2.09424 A58 2.10556 -0.00127 0.00251 -0.00211 0.00080 2.10637 A59 2.07704 -0.00014 0.00135 -0.00499 -0.00343 2.07361 A60 2.10263 -0.00000 -0.00092 0.00276 0.00175 2.10438 A61 2.08662 -0.00004 0.00034 -0.00175 -0.00137 2.08525 A62 2.09391 0.00004 0.00059 -0.00102 -0.00038 2.09353 A63 2.09822 0.00008 0.00003 0.00085 0.00088 2.09909 A64 2.08872 -0.00017 0.00024 -0.00172 -0.00148 2.08725 A65 2.09623 0.00009 -0.00027 0.00087 0.00060 2.09683 A66 2.08610 0.00011 0.00057 -0.00207 -0.00146 2.08465 A67 2.09893 -0.00003 -0.00042 0.00143 0.00099 2.09993 A68 2.09807 -0.00008 -0.00012 0.00064 0.00050 2.09857 A69 2.09937 -0.00001 0.00014 0.00067 0.00080 2.10017 A70 2.09459 0.00018 -0.00016 0.00059 0.00043 2.09502 A71 2.08922 -0.00016 0.00002 -0.00126 -0.00123 2.08799 A72 2.10217 -0.00002 -0.00088 0.00269 0.00172 2.10389 A73 2.08548 0.00006 0.00037 -0.00179 -0.00138 2.08410 A74 2.09554 -0.00005 0.00051 -0.00090 -0.00034 2.09520 D1 -3.14097 -0.00008 -0.00015 -0.00008 -0.00024 -3.14120 D2 -1.05632 0.00009 -0.00365 0.00616 0.00248 -1.05384 D3 1.05701 -0.00008 0.00327 -0.00592 -0.00262 1.05439 D4 -3.10303 -0.00061 -0.01026 0.00160 -0.00845 -3.11148 D5 -0.01662 0.00083 0.00239 0.01127 0.01344 -0.00318 D6 3.13851 0.00001 0.00585 -0.02246 -0.01650 3.12201 D7 0.00959 -0.00092 -0.00362 0.00486 0.00134 0.01093 D8 0.05179 -0.00102 -0.00681 -0.03050 -0.03742 0.01437 D9 -3.07713 -0.00195 -0.01628 -0.00319 -0.01958 -3.09671 D10 -3.09297 0.00026 -0.01886 0.05159 0.03178 -3.06119 D11 0.06375 0.00024 -0.01875 0.03602 0.01633 0.08008 D12 0.03719 0.00154 -0.01040 0.02718 0.01670 0.05390 D13 -3.08928 0.00152 -0.01029 0.01160 0.00126 -3.08802 D14 3.04073 -0.00275 0.02768 -0.05848 -0.03116 3.00957 D15 -0.20075 -0.00399 0.03654 -0.02396 0.01138 -0.18937 D16 -0.08778 -0.00336 0.01778 -0.03021 -0.01197 -0.09975 D17 2.95393 -0.00459 0.02664 0.00431 0.03057 2.98450 D18 0.02013 0.00211 -0.00374 0.00421 0.00021 0.02034 D19 3.12878 0.00064 0.00230 -0.00608 -0.00360 3.12518 D20 -3.13442 0.00204 -0.00366 0.01770 0.01344 -3.12098 D21 -0.02577 0.00056 0.00239 0.00741 0.00962 -0.01614 D22 -1.75363 0.00003 -0.00382 -0.00761 -0.01162 -1.76524 D23 1.53918 -0.00028 -0.03922 0.02175 -0.01764 1.52153 D24 1.40230 -0.00012 -0.00373 -0.02269 -0.02625 1.37605 D25 -1.58808 -0.00043 -0.03913 0.00667 -0.03228 -1.62036 D26 -0.02936 -0.00129 0.01141 -0.02987 -0.01819 -0.04755 D27 3.05019 -0.00163 0.01265 -0.00713 0.00604 3.05623 D28 -3.13770 0.00023 0.00535 -0.01954 -0.01431 3.13117 D29 -0.05815 -0.00011 0.00660 0.00320 0.00992 -0.04823 D30 -0.02085 -0.00303 -0.00389 0.02290 0.01862 -0.00224 D31 3.02576 -0.00225 0.01510 0.00582 0.02203 3.04778 D32 -3.10012 -0.00282 -0.00492 -0.00068 -0.00603 -3.10615 D33 -0.05351 -0.00204 0.01407 -0.01776 -0.00262 -0.05613 D34 0.08000 0.00443 -0.01146 0.00705 -0.00442 0.07557 D35 -2.97984 0.00603 -0.01734 -0.01859 -0.03660 -3.01644 D36 -2.96376 0.00986 -0.02678 0.03281 0.00686 -2.95690 D37 0.25960 0.01146 -0.03266 0.00718 -0.02532 0.23427 D38 1.07593 0.00221 -0.11159 -0.14421 -0.25555 0.82038 D39 -1.95757 0.00773 -0.13308 -0.13506 -0.26746 -2.22503 D40 -2.16293 0.00016 -0.09578 -0.16314 -0.25959 -2.42252 D41 1.08676 0.00568 -0.11727 -0.15398 -0.27150 0.81526 D42 0.25666 0.00989 -0.07276 0.06868 -0.00350 0.25315 D43 -2.85940 0.01455 -0.05023 -0.03159 -0.08358 -2.94299 D44 -2.97550 0.00607 -0.06556 0.09567 0.03187 -2.94363 D45 0.19163 0.01073 -0.04304 -0.00460 -0.04821 0.14341 D46 -3.11001 0.00173 0.00539 -0.05427 -0.04641 3.12677 D47 0.00501 -0.00196 -0.01670 0.05175 0.03258 0.03759 D48 -3.14115 -0.00011 -0.00009 -0.00055 -0.00064 3.14139 D49 -1.05611 -0.00002 -0.00390 0.00631 0.00238 -1.05373 D50 1.05603 -0.00009 0.00365 -0.00688 -0.00319 1.05284 D51 -3.05981 0.00247 -0.02349 0.02988 0.00578 -3.05403 D52 0.12578 0.00247 -0.02471 0.01897 -0.00620 0.11958 D53 -0.02517 -0.00257 -0.00016 0.01885 0.01880 -0.00637 D54 -3.12276 -0.00257 -0.00138 0.00794 0.00682 -3.11594 D55 3.04319 -0.00279 0.02319 -0.02623 -0.00338 3.03981 D56 -0.07230 -0.00349 0.03404 -0.08032 -0.04657 -0.11887 D57 0.00664 0.00281 0.00243 -0.01621 -0.01380 -0.00716 D58 -3.10885 0.00211 0.01328 -0.07030 -0.05699 3.11734 D59 0.02230 0.00093 -0.00194 -0.00672 -0.00880 0.01350 D60 -3.11849 0.00053 -0.00111 -0.00712 -0.00828 -3.12677 D61 3.12047 0.00083 -0.00049 0.00335 0.00272 3.12319 D62 -0.02032 0.00043 0.00035 0.00294 0.00323 -0.01708 D63 -0.00056 0.00060 0.00203 -0.00849 -0.00644 -0.00700 D64 3.13959 -0.00029 -0.00076 0.00430 0.00359 -3.14001 D65 3.14022 0.00101 0.00119 -0.00808 -0.00696 3.13326 D66 -0.00282 0.00012 -0.00160 0.00471 0.00306 0.00025 D67 -0.01789 -0.00038 0.00030 0.01107 0.01143 -0.00646 D68 3.13105 -0.00095 -0.00465 0.02386 0.01919 -3.13295 D69 3.12515 0.00051 0.00309 -0.00171 0.00142 3.12657 D70 -0.00910 -0.00006 -0.00186 0.01108 0.00918 0.00008 D71 0.01487 -0.00136 -0.00265 0.00147 -0.00122 0.01364 D72 3.13025 -0.00065 -0.01304 0.05542 0.04220 -3.11073 D73 -3.13400 -0.00080 0.00226 -0.01121 -0.00891 3.14027 D74 -0.01862 -0.00009 -0.00814 0.04274 0.03451 0.01590 D75 -3.03649 0.00022 -0.02521 0.02621 0.00096 -3.03553 D76 0.11202 0.00024 -0.02683 0.02752 0.00065 0.11267 D77 -0.04364 0.00042 0.00967 -0.00244 0.00722 -0.03641 D78 3.10487 0.00044 0.00804 -0.00112 0.00692 3.11179 D79 3.03021 0.00008 0.02623 -0.02618 -0.00001 3.03019 D80 -0.11357 -0.00001 0.02709 -0.02708 -0.00005 -0.11362 D81 0.03865 -0.00036 -0.00881 0.00223 -0.00655 0.03210 D82 -3.10513 -0.00045 -0.00795 0.00133 -0.00659 -3.11171 D83 0.01905 -0.00014 -0.00420 0.00140 -0.00281 0.01624 D84 -3.12880 -0.00010 -0.00279 0.00097 -0.00184 -3.13064 D85 -3.12948 -0.00016 -0.00257 0.00008 -0.00251 -3.13199 D86 0.00585 -0.00013 -0.00116 -0.00036 -0.00153 0.00432 D87 0.01106 -0.00021 -0.00227 0.00001 -0.00226 0.00880 D88 3.13923 0.00002 0.00053 0.00009 0.00063 3.13985 D89 -3.12424 -0.00025 -0.00368 0.00046 -0.00324 -3.12747 D90 0.00392 -0.00001 -0.00088 0.00054 -0.00035 0.00358 D91 -0.01604 0.00027 0.00312 -0.00020 0.00293 -0.01310 D92 3.12428 0.00020 0.00388 -0.00132 0.00256 3.12684 D93 3.13898 0.00004 0.00032 -0.00028 0.00004 3.13902 D94 -0.00389 -0.00003 0.00108 -0.00141 -0.00033 -0.00422 D95 -0.00905 0.00001 0.00248 -0.00101 0.00147 -0.00758 D96 3.13474 0.00010 0.00162 -0.00010 0.00151 3.13625 D97 3.13382 0.00008 0.00172 0.00011 0.00184 3.13566 D98 -0.00557 0.00017 0.00086 0.00102 0.00187 -0.00370 Item Value Threshold Converged? Maximum Force 0.057223 0.000450 NO RMS Force 0.012144 0.000300 NO Maximum Displacement 1.319095 0.001800 NO RMS Displacement 0.287198 0.001200 NO Predicted change in Energy=-2.409255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519125 -0.291525 -0.373151 2 8 0 0.258847 -0.111316 1.038543 3 6 0 1.319165 -0.077788 1.874641 4 6 0 1.063897 0.073305 3.392588 5 6 0 2.289721 0.064909 4.133212 6 6 0 2.265875 0.093531 5.531873 7 6 0 1.085804 0.106264 6.229909 8 6 0 -0.144008 0.147859 5.572264 9 6 0 -0.191461 0.181239 4.129728 10 6 0 -1.616448 0.402674 3.552943 11 8 0 -1.797112 0.216136 2.227017 12 6 0 -3.125909 0.402674 1.687439 13 1 0 -3.039561 0.203727 0.616847 14 1 0 -3.835525 -0.289543 2.146903 15 1 0 -3.475262 1.423420 1.859249 16 8 0 -2.578154 0.680224 4.250103 17 6 0 -1.277161 0.023626 6.536661 18 6 0 -1.294317 0.791531 7.706825 19 6 0 -2.296052 0.608208 8.666917 20 6 0 -3.286598 -0.358131 8.477091 21 6 0 -3.270583 -1.135750 7.310734 22 6 0 -2.283257 -0.941087 6.350080 23 1 0 -2.293110 -1.528263 5.433555 24 1 0 -4.038204 -1.887319 7.141987 25 1 0 -4.066087 -0.500823 9.220937 26 1 0 -2.296202 1.226291 9.561303 27 1 0 -0.539505 1.560100 7.860797 28 1 0 1.104676 0.047845 7.315621 29 1 0 3.208922 0.070782 6.069600 30 6 0 3.702823 0.027236 3.615971 31 6 0 4.418777 -1.178590 3.619764 32 6 0 5.770091 -1.204423 3.261795 33 6 0 6.429092 -0.022842 2.913971 34 6 0 5.728241 1.187952 2.937125 35 6 0 4.378188 1.214123 3.289303 36 1 0 3.839415 2.158092 3.310588 37 1 0 6.235286 2.115330 2.681479 38 1 0 7.480087 -0.041805 2.637100 39 1 0 6.307220 -2.149900 3.260412 40 1 0 3.913361 -2.099909 3.898175 41 8 0 2.447925 -0.201605 1.425203 42 1 0 -0.461883 -0.287975 -0.853610 43 1 0 1.137508 0.520194 -0.763353 44 1 0 1.031015 -1.238677 -0.558640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446755 0.000000 3 C 2.395478 1.350724 0.000000 4 C 3.822390 2.494738 1.546659 0.000000 5 C 4.854829 3.705736 2.462415 1.432214 0.000000 6 C 6.169984 4.925458 3.781661 2.453915 1.399157 7 C 6.639258 5.261319 4.365397 2.837596 2.418111 8 C 5.998396 4.558957 3.982989 2.493106 2.828566 9 C 4.583050 3.137481 2.726628 1.459777 2.483910 10 C 4.522919 3.178542 3.415460 2.705263 3.963452 11 O 3.519026 2.397220 3.149879 3.092624 4.512056 12 C 4.244315 3.484512 4.474881 4.535470 5.951885 13 H 3.726877 3.340146 4.545303 4.955816 6.386339 14 H 5.031268 4.245482 5.166217 5.068306 6.449007 15 H 4.886693 4.119775 5.023981 4.977740 6.344405 16 O 5.649062 4.357663 4.626715 3.790543 4.908002 17 C 7.146430 5.710239 5.337193 3.920231 4.301269 18 C 8.351502 6.906044 6.449836 4.968869 5.113122 19 C 9.510918 8.076962 7.724985 6.276458 6.471396 20 C 9.634041 8.243973 8.055060 6.705603 7.081213 21 C 8.609105 7.269575 7.192786 5.966690 6.515765 22 C 7.312805 5.946700 5.809672 4.580305 5.180604 23 H 6.569324 5.276017 5.274303 4.242648 5.023089 24 H 8.932698 7.672735 7.727919 6.628233 7.273689 25 H 10.635529 9.263279 9.118550 7.785628 8.160961 26 H 10.436627 8.997494 8.593967 7.118475 7.200255 27 H 8.505710 7.069239 6.478533 4.974570 4.912739 28 H 7.718501 6.335809 5.446656 3.923328 3.395931 29 H 6.991088 5.835035 4.603362 3.430384 2.143494 30 C 5.113769 4.303870 2.953826 2.648764 1.505262 31 C 5.651330 5.010667 3.723549 3.588045 2.518491 32 C 6.451268 6.042478 4.796275 4.878316 3.805726 33 C 6.767945 6.449572 5.214843 5.387359 4.316091 34 C 6.346784 5.933547 4.708601 4.817260 3.809892 35 C 5.529278 4.877672 3.609422 3.506660 2.528749 36 H 5.531264 4.809664 3.662344 3.472257 2.731242 37 H 6.913625 6.585971 5.443253 5.605248 4.677525 38 H 7.588081 7.396386 6.208027 6.461541 5.402744 39 H 7.082258 6.758353 5.576263 5.696714 4.669846 40 H 5.747636 5.048511 3.861803 3.619105 2.716226 41 O 2.638642 2.224797 1.221239 2.421098 2.725687 42 H 1.092351 2.032463 3.264914 4.526448 5.706509 43 H 1.092494 2.101828 2.711014 4.180548 5.050865 44 H 1.092490 2.101947 2.711374 4.163482 5.029628 6 7 8 9 10 6 C 0.000000 7 C 1.371125 0.000000 8 C 2.410833 1.395229 0.000000 9 C 2.830583 2.459225 1.443702 0.000000 10 C 4.368542 3.815255 2.512104 1.553159 0.000000 11 O 5.238794 4.934208 3.732035 2.489907 1.351116 12 C 6.629221 6.201646 4.903930 3.824237 2.399704 13 H 7.233067 6.966677 5.739643 4.522445 3.268866 14 H 6.987979 6.406799 5.054870 4.175217 2.716692 15 H 6.943876 6.452974 5.148862 4.181080 2.713984 16 O 5.044973 4.204004 2.820743 2.441266 1.219813 17 C 3.683420 2.384225 1.493162 2.645168 3.026775 18 C 4.229963 2.883721 2.508761 3.792674 4.184461 19 C 5.559188 4.198560 3.797380 5.019730 5.163026 20 C 6.301449 4.937954 4.309283 5.363801 5.255041 21 C 5.943723 4.657133 3.800711 4.618902 4.384507 22 C 4.736507 3.530150 2.523329 3.250414 3.174004 23 H 4.839858 3.837045 2.728968 3.006542 2.779045 24 H 6.801297 5.573303 4.665913 5.305664 4.897980 25 H 7.352291 5.988053 5.395953 6.434155 6.240448 26 H 6.191284 4.877562 4.659119 5.918114 6.102523 27 H 3.929996 2.723062 2.718130 3.992902 4.588795 28 H 2.128903 1.087447 2.146744 3.442046 4.657056 29 H 1.085821 2.129458 3.390490 3.916364 5.452331 30 C 2.395807 3.699690 4.317376 3.931044 5.332876 31 C 3.147926 4.424072 5.137190 4.833579 6.239295 32 C 4.372354 5.698259 6.491803 6.181705 7.564952 33 C 4.919281 6.289900 7.092341 6.734347 8.082083 34 C 4.463010 5.793505 6.519897 6.121980 7.412176 35 C 3.278218 4.551298 5.176783 4.759712 6.055049 36 H 3.416512 4.507196 5.002387 4.563650 5.736434 37 H 5.288539 6.568476 7.274817 6.865945 8.083463 38 H 5.965403 7.336011 8.171779 7.818589 9.153321 39 H 5.150242 6.416493 7.227911 6.958647 8.329810 40 H 3.192861 4.277764 4.931255 4.701789 6.079548 41 O 4.121284 5.003534 4.902892 3.798340 4.627263 42 H 6.954179 7.261336 6.448477 5.012679 4.607357 43 H 6.409768 7.005692 6.474640 5.081662 5.121377 44 H 6.355628 6.920713 6.394618 5.048901 5.158315 11 12 13 14 15 11 O 0.000000 12 C 1.446251 0.000000 13 H 2.033834 1.092338 0.000000 14 H 2.101728 1.092624 1.793864 0.000000 15 H 2.099756 1.092469 1.794728 1.773915 0.000000 16 O 2.217720 2.635207 3.693304 2.635314 2.659572 17 C 4.345163 5.203509 6.179214 5.090508 5.354367 18 C 5.532827 6.303883 7.325242 6.207994 6.272953 19 C 6.471087 7.031644 8.094445 6.759180 6.956971 20 C 6.450719 6.834034 7.884171 6.354314 6.856045 21 C 5.462864 5.831734 6.830497 5.263114 6.025772 22 C 4.309890 4.925036 5.895130 4.527774 5.213380 23 H 3.683860 4.295981 5.172780 3.836085 4.783887 24 H 5.796891 5.985687 6.924392 5.248317 6.259809 25 H 7.387638 7.645511 8.693705 7.080943 7.631922 26 H 7.420326 7.960181 9.033355 7.722732 7.794271 27 H 5.926827 6.792604 7.782341 6.850803 6.682508 28 H 5.860255 7.049836 7.878615 7.157867 7.255345 29 H 6.312444 7.709966 8.294198 8.071036 8.014674 30 C 5.675751 7.105755 7.381438 7.686690 7.520658 31 C 6.520910 7.947110 8.158131 8.431680 8.496217 32 C 7.768611 9.176065 9.305300 9.713283 9.713354 33 C 8.258295 9.642794 9.745947 10.296693 10.064807 34 C 7.620998 8.976321 9.122868 9.709432 9.269397 35 C 6.344979 7.715950 7.948957 8.428000 7.985332 36 H 6.059353 7.364227 7.641733 8.139397 7.493372 37 H 8.266371 9.568347 9.692250 10.367759 9.769828 38 H 9.289839 10.657700 10.714695 11.328934 11.080235 39 H 8.505658 9.898171 9.994514 10.371891 10.508512 40 H 6.384852 7.791123 8.026018 8.147982 8.435805 41 O 4.340248 5.612624 5.561496 6.325373 6.157373 42 H 3.395178 3.745793 3.008063 4.514925 4.401015 43 H 4.200805 4.919036 4.410557 5.818619 5.382519 44 H 4.227845 5.001891 4.475700 5.648366 5.765369 16 17 18 19 20 16 O 0.000000 17 C 2.711467 0.000000 18 C 3.689113 1.399734 0.000000 19 C 4.426400 2.432666 1.399591 0.000000 20 C 4.409932 2.819370 2.425740 1.396792 0.000000 21 C 3.625559 2.432503 2.788714 2.414608 1.401905 22 C 2.669366 1.406312 2.412617 2.787151 2.422954 23 H 2.521750 2.158091 3.398057 3.875455 3.408715 24 H 4.133644 3.411963 3.876105 3.404139 2.164678 25 H 5.321467 3.906212 3.412538 2.160998 1.086862 26 H 5.346637 3.410763 2.152179 1.087176 2.160276 27 H 4.238795 2.158292 1.088185 2.154387 3.406750 28 H 4.833275 2.506095 2.541904 3.702021 4.560386 29 H 6.096904 4.510578 4.845529 6.110616 6.940588 30 C 6.346588 5.773273 6.503126 7.863592 8.522382 31 C 7.267019 6.511323 7.295539 8.588093 9.145468 32 C 8.615210 7.867440 8.581841 9.877431 10.485187 33 C 9.132909 8.515420 9.126100 10.470088 11.200686 34 C 8.424838 7.961656 8.498442 9.877039 10.693406 35 C 7.042647 6.629147 7.202111 8.592517 9.387975 36 H 6.652216 6.414269 6.895622 8.290740 9.154464 37 H 9.066247 8.699110 9.148851 10.529987 11.418118 38 H 10.212312 9.586462 10.167927 11.504525 12.252635 39 H 9.377578 8.542884 9.284717 10.528711 11.066414 40 H 7.070556 6.197784 7.070089 8.284420 8.708598 41 O 5.832594 6.328823 7.378989 8.695030 9.090566 42 H 5.609269 7.441632 8.668295 9.736928 9.749150 43 H 6.242315 7.705026 8.816537 10.036288 10.282509 44 H 6.311283 7.567324 8.823085 9.979542 10.052939 21 22 23 24 25 21 C 0.000000 22 C 1.391244 0.000000 23 H 2.152515 1.088528 0.000000 24 H 1.087462 2.145299 2.468403 0.000000 25 H 2.164448 3.407951 4.306198 2.499036 0.000000 26 H 3.404955 3.874228 4.962447 4.310711 2.496250 27 H 3.876720 3.402774 4.301700 4.964099 4.305132 28 H 4.532528 3.659009 4.191806 5.497656 5.537874 29 H 6.706722 5.591653 5.764881 7.583206 7.948799 30 C 7.976979 6.651778 6.455571 8.719048 9.594292 31 C 8.529440 7.240739 6.961432 9.188519 10.189476 32 C 9.906181 8.629211 8.356831 10.569999 11.522015 33 C 10.707650 9.410369 9.202793 11.441882 12.253777 34 C 10.271654 8.964663 8.829046 11.068948 11.758704 35 C 8.955306 7.641214 7.524940 9.762058 10.460932 36 H 8.797877 7.505368 7.463516 9.648930 10.222476 37 H 11.061694 9.765547 9.673843 11.893777 12.479064 38 H 11.773550 10.484170 10.273514 12.504837 13.299313 39 H 10.448345 9.208886 8.892393 11.052754 12.076953 40 H 8.011505 6.764081 6.419070 8.590395 9.724220 41 O 8.259143 6.869159 6.348568 8.808696 10.163432 42 H 8.675485 7.459030 6.664845 8.903794 10.701967 43 H 9.346887 8.027323 7.373397 9.750821 11.305128 44 H 8.968912 7.668336 6.858576 9.242152 11.052828 26 27 28 29 30 26 H 0.000000 27 H 2.467617 0.000000 28 H 4.242381 2.299449 0.000000 29 H 6.620693 4.413294 2.445597 0.000000 30 C 8.530709 6.193994 4.520863 2.503224 0.000000 31 C 9.283118 7.076111 5.113391 3.004393 1.402362 32 C 10.519376 8.282778 6.306171 4.008679 2.432288 33 C 11.039842 8.691268 6.908613 4.509574 2.815645 34 C 10.405426 7.979078 6.469036 4.172222 2.431134 35 C 9.158909 6.723241 5.318583 3.225595 1.404113 36 H 8.808263 6.343260 5.288879 3.516609 2.156958 37 H 10.995847 8.545842 7.216158 4.981809 3.412739 38 H 12.046928 9.703967 7.908379 5.480655 3.902650 39 H 11.185650 9.044628 6.952789 4.735232 3.413097 40 H 9.038435 6.994716 4.917367 3.150114 2.156087 41 O 9.525847 7.310623 6.046782 4.714206 2.535074 42 H 10.683078 8.908552 8.324856 7.844384 6.117294 43 H 10.903553 8.847019 8.092838 7.154158 5.099248 44 H 10.934335 9.010361 7.979007 7.098700 5.115513 31 32 33 34 35 31 C 0.000000 32 C 1.398163 0.000000 33 C 2.423894 1.396924 0.000000 34 C 2.789483 2.414668 1.399197 0.000000 35 C 2.415766 2.790612 2.424286 1.395477 0.000000 36 H 3.400691 3.877680 3.408842 2.155994 1.087110 37 H 3.876853 3.402049 2.159489 1.087419 2.151845 38 H 3.410209 2.160095 1.087018 2.161315 3.409472 39 H 2.153786 1.087399 2.158530 3.403086 3.877970 40 H 1.087100 2.157388 3.407604 3.876524 3.401411 41 O 3.107226 3.926258 4.254183 3.870045 3.033986 42 H 6.680203 7.524223 7.858149 7.407136 6.545710 43 H 5.732740 6.374712 6.466720 5.934161 5.235224 44 H 5.379554 6.087343 6.532727 6.338204 5.659193 36 37 38 39 40 36 H 0.000000 37 H 2.477459 0.000000 38 H 4.306696 2.490930 0.000000 39 H 4.965016 4.304942 2.491626 0.000000 40 H 4.298989 4.963862 4.306697 2.477862 0.000000 41 O 3.325521 4.614165 5.178502 4.696594 3.444800 42 H 6.467222 7.945112 8.678741 8.137118 6.708601 43 H 5.155580 6.355994 7.218534 7.074320 6.024960 44 H 5.864817 6.988002 7.296286 6.576764 5.377066 41 42 43 44 41 O 0.000000 42 H 3.696949 0.000000 43 H 2.651031 1.794251 0.000000 44 H 2.649299 1.794320 1.773944 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103988 3.939201 0.342071 2 8 0 -1.177452 2.843904 0.155106 3 6 0 -1.683160 1.592127 0.113024 4 6 0 -0.708268 0.401903 -0.045426 5 6 0 -1.405065 -0.849381 -0.045682 6 6 0 -0.690351 -2.051676 -0.081878 7 6 0 0.680568 -2.072108 -0.094013 8 6 0 1.422018 -0.890668 -0.127395 9 6 0 0.747470 0.385506 -0.152693 10 6 0 1.698594 1.594774 -0.365623 11 8 0 1.197443 2.834347 -0.171147 12 6 0 2.083495 3.963355 -0.349745 13 1 0 1.477208 4.848681 -0.145260 14 1 0 2.927206 3.911960 0.342599 15 1 0 2.472605 3.994282 -1.370100 16 8 0 2.879631 1.468508 -0.643382 17 6 0 2.884294 -1.166541 -0.004203 18 6 0 3.480219 -2.168882 -0.778438 19 6 0 4.826227 -2.506614 -0.596626 20 6 0 5.591530 -1.856720 0.374444 21 6 0 4.998479 -0.857181 1.158376 22 6 0 3.664709 -0.511738 0.965281 23 1 0 3.218182 0.284993 1.557503 24 1 0 5.580809 -0.334776 1.913730 25 1 0 6.637304 -2.116710 0.515978 26 1 0 5.270469 -3.278955 -1.219596 27 1 0 2.901688 -2.671992 -1.550663 28 1 0 1.202867 -3.024473 -0.041615 29 1 0 -1.242320 -2.986595 -0.065610 30 6 0 -2.888611 -1.101704 -0.010471 31 6 0 -3.508977 -1.468211 1.192624 32 6 0 -4.859843 -1.828077 1.215355 33 6 0 -5.603952 -1.845257 0.033236 34 6 0 -4.983325 -1.509605 -1.175032 35 6 0 -3.636428 -1.145335 -1.198073 36 1 0 -3.157590 -0.890244 -2.140119 37 1 0 -5.549902 -1.533099 -2.102889 38 1 0 -6.653832 -2.126477 0.049777 39 1 0 -5.327379 -2.099641 2.158806 40 1 0 -2.932516 -1.465250 2.114292 41 8 0 -2.886239 1.421450 0.235071 42 1 0 -1.490657 4.843107 0.344830 43 1 0 -2.834058 3.976521 -0.469810 44 1 0 -2.640963 3.839990 1.288300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3217790 0.1358194 0.1014683 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2204.3348103645 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 3.08D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 0.003379 0.000247 0.006473 Ang= 0.84 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999781 0.002270 -0.002650 -0.020633 Ang= 2.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.04804889 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003890875 0.000831980 0.008207738 2 8 0.002710124 0.000389732 0.004663055 3 6 0.001445572 -0.002086539 -0.012399459 4 6 -0.000696307 0.003023125 0.000547088 5 6 -0.001591825 -0.000045438 0.000662621 6 6 0.003703921 0.000406119 -0.002756896 7 6 0.002264784 -0.000484710 0.000849993 8 6 -0.003999471 -0.002067928 -0.007414093 9 6 -0.000540143 -0.000878396 -0.002245336 10 6 -0.011167777 -0.005668650 -0.004012467 11 8 0.004671728 -0.000374197 0.003550509 12 6 0.005284747 0.000536824 0.008205336 13 1 0.001994343 -0.000012906 0.001659059 14 1 0.000495634 -0.000817205 0.001039680 15 1 0.000559914 0.000792352 0.000565144 16 8 0.010607410 0.007457518 -0.001114286 17 6 -0.009866352 -0.001044492 -0.008020383 18 6 -0.003468857 0.000883151 0.002033865 19 6 -0.000660452 -0.001447244 -0.000831362 20 6 0.002859078 0.001017975 -0.002188710 21 6 0.000471529 0.000990864 0.000512905 22 6 0.000096098 -0.002028216 0.003229886 23 1 0.000279387 -0.000349314 0.004135125 24 1 0.000208651 0.000190434 0.000722394 25 1 0.000371956 -0.000075675 0.000019644 26 1 -0.000367057 -0.000211081 -0.000128377 27 1 -0.000911592 -0.000727131 -0.000286747 28 1 -0.000524062 0.000112265 -0.002449496 29 1 0.000250577 0.000349076 -0.000879376 30 6 0.000816364 -0.000206020 -0.005389925 31 6 0.001899470 0.001443435 -0.000224312 32 6 -0.001545054 0.001385321 0.000333843 33 6 -0.001928901 0.000741172 0.000664814 34 6 -0.000127308 -0.001955202 0.000153811 35 6 -0.000131642 -0.001732644 0.000691026 36 1 0.000072607 -0.000179487 -0.000428163 37 1 -0.000180879 -0.000170209 0.000124495 38 1 -0.000241218 -0.000009176 0.000091265 39 1 -0.000145571 0.000203534 -0.000000832 40 1 -0.000022030 0.000108023 -0.000523543 41 8 -0.008092642 0.001342974 0.004361203 42 1 0.000459901 0.000210633 0.002284029 43 1 0.000453877 0.000922655 0.000866828 44 1 0.000340594 -0.000767302 0.001118409 ------------------------------------------------------------------- Cartesian Forces: Max 0.012399459 RMS 0.003095711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019105922 RMS 0.003921796 Search for a local minimum. Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -8.99D-03 DEPred=-2.41D-02 R= 3.73D-01 Trust test= 3.73D-01 RLast= 5.10D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00242 0.00285 0.00299 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.00675 Eigenvalues --- 0.01260 0.01278 0.01306 0.01357 0.01373 Eigenvalues --- 0.01430 0.01739 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 --- 0.01766 0.01767 0.01767 0.01769 0.01777 Eigenvalues --- 0.01787 0.03262 0.09768 0.09785 0.10287 Eigenvalues --- 0.10298 0.15930 0.15951 0.15987 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.16181 0.21737 Eigenvalues --- 0.21996 0.21997 0.22009 0.22041 0.22573 Eigenvalues --- 0.23414 0.23515 0.24392 0.24703 0.24837 Eigenvalues --- 0.24883 0.24958 0.24984 0.24998 0.25000 Eigenvalues --- 0.25920 0.26611 0.28260 0.28355 0.28526 Eigenvalues --- 0.29593 0.32356 0.32376 0.32472 0.34562 Eigenvalues --- 0.34788 0.34800 0.34808 0.34812 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 0.35193 0.36995 0.38225 Eigenvalues --- 0.38247 0.38504 0.38532 0.40110 0.41059 Eigenvalues --- 0.41521 0.41660 0.41682 0.41753 0.41788 Eigenvalues --- 0.41789 0.41790 0.41790 0.41790 0.41856 Eigenvalues --- 0.48889 0.70252 0.74867 0.87730 2.34773 Eigenvalues --- 4.71366 RFO step: Lambda=-9.49179771D-03 EMin= 2.31196616D-03 Quartic linear search produced a step of -0.34307. Iteration 1 RMS(Cart)= 0.21165531 RMS(Int)= 0.01701821 Iteration 2 RMS(Cart)= 0.03522464 RMS(Int)= 0.00201717 Iteration 3 RMS(Cart)= 0.00226083 RMS(Int)= 0.00151779 Iteration 4 RMS(Cart)= 0.00001109 RMS(Int)= 0.00151778 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00151778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73397 -0.01140 -0.01880 0.00488 -0.01392 2.72005 R2 2.06424 -0.00142 -0.00094 -0.00093 -0.00187 2.06238 R3 2.06452 0.00063 0.00021 0.00074 0.00095 2.06547 R4 2.06451 0.00064 0.00022 0.00079 0.00101 2.06552 R5 2.55250 -0.01682 -0.02806 0.01821 -0.00986 2.54264 R6 2.92276 -0.00882 -0.02195 0.00275 -0.01920 2.90356 R7 2.30781 -0.00922 -0.01257 0.01657 0.00400 2.31181 R8 2.70649 -0.00773 -0.01150 0.00220 -0.00929 2.69721 R9 2.75858 -0.00653 -0.00464 -0.03502 -0.03960 2.71898 R10 2.64402 -0.00199 -0.00677 0.02342 0.01660 2.66062 R11 2.84453 0.00012 -0.00329 0.00682 0.00353 2.84806 R12 2.59105 0.00621 0.00103 0.02482 0.02576 2.61681 R13 2.05190 -0.00023 -0.00112 0.00154 0.00042 2.05232 R14 2.63660 0.00562 0.00206 0.00727 0.00932 2.64592 R15 2.05498 -0.00246 -0.00631 0.00472 -0.00159 2.05339 R16 2.72820 -0.01146 -0.01392 -0.04200 -0.05585 2.67236 R17 2.82167 0.00805 0.01546 -0.01966 -0.00421 2.81746 R18 2.93505 -0.01482 -0.03776 0.00528 -0.03248 2.90256 R19 2.55324 -0.01650 -0.03216 0.02421 -0.00795 2.54529 R20 2.30511 -0.00730 -0.00971 0.02197 0.01225 2.31736 R21 2.73302 -0.01187 -0.01951 0.00479 -0.01471 2.71831 R22 2.06422 -0.00147 -0.00110 -0.00073 -0.00183 2.06239 R23 2.06476 0.00063 0.00031 0.00066 0.00097 2.06573 R24 2.06447 0.00065 0.00018 0.00074 0.00092 2.06538 R25 2.64511 0.00167 0.00361 -0.00280 0.00081 2.64593 R26 2.65754 0.00058 -0.00622 0.00627 0.00001 2.65756 R27 2.64484 -0.00221 -0.00911 0.01180 0.00273 2.64758 R28 2.05637 -0.00119 -0.00420 0.00381 -0.00040 2.05597 R29 2.63955 -0.00433 -0.00836 0.01119 0.00287 2.64242 R30 2.05447 -0.00023 -0.00102 0.00134 0.00032 2.05479 R31 2.64922 -0.00311 -0.00987 0.01369 0.00381 2.65303 R32 2.05387 -0.00024 -0.00062 0.00057 -0.00005 2.05382 R33 2.62907 -0.00120 -0.00562 0.00661 0.00095 2.63002 R34 2.05501 -0.00039 -0.00129 0.00137 0.00008 2.05508 R35 2.05702 -0.00330 -0.00687 0.00875 0.00188 2.05890 R36 2.65008 -0.00181 -0.00813 0.01101 0.00286 2.65294 R37 2.65339 -0.00258 -0.00697 0.00744 0.00044 2.65383 R38 2.64215 -0.00267 -0.00627 0.00682 0.00055 2.64269 R39 2.05432 -0.00022 -0.00097 0.00124 0.00027 2.05459 R40 2.63980 -0.00174 -0.00787 0.01113 0.00328 2.64309 R41 2.05489 -0.00025 -0.00097 0.00117 0.00020 2.05509 R42 2.64410 -0.00254 -0.00655 0.00745 0.00092 2.64502 R43 2.05417 -0.00026 -0.00080 0.00091 0.00011 2.05428 R44 2.63707 -0.00171 -0.00783 0.01134 0.00351 2.64058 R45 2.05492 -0.00026 -0.00099 0.00118 0.00019 2.05511 R46 2.05434 -0.00020 -0.00119 0.00163 0.00044 2.05478 A1 1.84129 -0.00229 -0.01772 0.02063 0.00300 1.84429 A2 1.93670 -0.00103 -0.00023 -0.00547 -0.00566 1.93104 A3 1.93687 -0.00117 -0.00003 -0.00599 -0.00598 1.93090 A4 1.92711 0.00156 0.00602 -0.00330 0.00281 1.92993 A5 1.92723 0.00154 0.00609 -0.00367 0.00250 1.92973 A6 1.89473 0.00133 0.00516 -0.00193 0.00323 1.89796 A7 2.05541 -0.01876 -0.04104 0.01683 -0.02420 2.03120 A8 2.07188 -0.00142 -0.00088 -0.02988 -0.03081 2.04107 A9 2.08890 0.00196 0.00917 0.00876 0.01788 2.10678 A10 2.12191 -0.00053 -0.00825 0.02162 0.01332 2.13523 A11 1.94516 -0.00506 -0.00561 0.04289 0.03713 1.98229 A12 2.27149 0.00188 0.00139 -0.03699 -0.03575 2.23574 A13 2.06615 0.00321 0.00435 -0.00554 -0.00101 2.06514 A14 2.09697 -0.00190 -0.00891 0.00166 -0.00717 2.08980 A15 2.24714 -0.00472 0.00366 -0.02434 -0.02075 2.22639 A16 1.93908 0.00662 0.00521 0.02269 0.02780 1.96688 A17 2.12207 -0.00209 0.00203 -0.00598 -0.00388 2.11819 A18 2.07125 0.00014 -0.00213 0.00152 -0.00063 2.07062 A19 2.08928 0.00195 0.00023 0.00448 0.00470 2.09399 A20 2.11640 0.00090 0.00911 -0.02718 -0.01805 2.09835 A21 2.08616 0.00001 -0.00939 0.02246 0.01304 2.09920 A22 2.08002 -0.00093 -0.00002 0.00549 0.00543 2.08545 A23 2.09513 -0.00577 -0.01881 0.02176 0.00319 2.09832 A24 1.94121 0.00853 0.01749 0.08214 0.09957 2.04079 A25 2.24252 -0.00278 0.00219 -0.10282 -0.10086 2.14166 A26 2.06529 0.00557 0.01324 0.01355 0.02670 2.09199 A27 2.22940 0.00390 -0.00021 0.02807 0.02749 2.25689 A28 1.98725 -0.00960 -0.01346 -0.04328 -0.05697 1.93028 A29 2.05718 -0.00208 -0.00635 -0.00149 -0.01972 2.03746 A30 2.14544 -0.00480 -0.00911 -0.02157 -0.04207 2.10337 A31 2.07930 0.00717 0.01516 0.03490 0.03735 2.11665 A32 2.06142 -0.01911 -0.04052 0.01410 -0.02642 2.03501 A33 1.84371 -0.00280 -0.01826 0.01921 0.00105 1.84476 A34 1.93704 -0.00116 -0.00029 -0.00552 -0.00575 1.93129 A35 1.93441 -0.00055 0.00017 -0.00410 -0.00388 1.93053 A36 1.92634 0.00173 0.00606 -0.00286 0.00330 1.92963 A37 1.92793 0.00149 0.00601 -0.00389 0.00221 1.93014 A38 1.89454 0.00125 0.00555 -0.00259 0.00298 1.89753 A39 2.09856 -0.00220 -0.00537 0.03879 0.03344 2.13200 A40 2.11100 0.00587 0.01764 -0.06223 -0.04454 2.06646 A41 2.06972 -0.00380 -0.01154 0.02118 0.00959 2.07931 A42 2.10643 0.00203 0.00728 -0.01469 -0.00741 2.09902 A43 2.09123 -0.00107 0.00307 -0.00279 0.00024 2.09147 A44 2.08508 -0.00097 -0.01044 0.01794 0.00746 2.09254 A45 2.10013 -0.00021 -0.00108 0.00109 0.00007 2.10020 A46 2.08285 0.00047 0.00101 0.00066 0.00164 2.08449 A47 2.10020 -0.00026 0.00007 -0.00175 -0.00171 2.09849 A48 2.08141 0.00062 -0.00200 0.00629 0.00431 2.08572 A49 2.10182 -0.00042 0.00062 -0.00297 -0.00235 2.09947 A50 2.09992 -0.00020 0.00139 -0.00332 -0.00193 2.09798 A51 2.10015 0.00048 0.00319 -0.00671 -0.00358 2.09657 A52 2.09948 -0.00084 -0.00141 0.00023 -0.00113 2.09834 A53 2.08346 0.00036 -0.00175 0.00649 0.00478 2.08824 A54 2.10840 0.00087 0.00408 -0.00713 -0.00296 2.10544 A55 2.08085 0.00085 0.00503 -0.01193 -0.00665 2.07420 A56 2.09381 -0.00170 -0.00939 0.01873 0.00959 2.10340 A57 2.09424 0.00092 -0.00140 0.00551 0.00433 2.09857 A58 2.10637 -0.00115 0.00140 -0.00526 -0.00365 2.10271 A59 2.07361 0.00019 0.00208 -0.00137 0.00080 2.07441 A60 2.10438 -0.00011 -0.00121 0.00097 -0.00030 2.10408 A61 2.08525 0.00006 0.00069 -0.00039 0.00033 2.08558 A62 2.09353 0.00006 0.00053 -0.00059 -0.00004 2.09350 A63 2.09909 0.00001 -0.00028 0.00029 0.00000 2.09910 A64 2.08725 -0.00003 0.00067 -0.00083 -0.00016 2.08708 A65 2.09683 0.00002 -0.00039 0.00055 0.00017 2.09700 A66 2.08465 0.00009 0.00088 -0.00058 0.00032 2.08496 A67 2.09993 -0.00006 -0.00062 0.00049 -0.00014 2.09979 A68 2.09857 -0.00002 -0.00025 0.00012 -0.00015 2.09842 A69 2.10017 -0.00008 -0.00018 -0.00013 -0.00032 2.09985 A70 2.09502 0.00013 -0.00025 0.00079 0.00054 2.09557 A71 2.08799 -0.00005 0.00044 -0.00066 -0.00023 2.08776 A72 2.10389 -0.00010 -0.00118 0.00100 -0.00023 2.10365 A73 2.08410 0.00014 0.00072 -0.00002 0.00072 2.08483 A74 2.09520 -0.00005 0.00046 -0.00098 -0.00050 2.09470 D1 -3.14120 -0.00004 -0.00002 -0.00067 -0.00069 3.14129 D2 -1.05384 -0.00009 -0.00329 0.00478 0.00142 -1.05242 D3 1.05439 0.00011 0.00308 -0.00540 -0.00226 1.05213 D4 -3.11148 -0.00013 -0.00394 -0.00679 -0.01073 -3.12221 D5 -0.00318 0.00010 -0.00302 0.01011 0.00710 0.00392 D6 3.12201 0.00074 0.00956 0.00371 0.01325 3.13526 D7 0.01093 -0.00070 -0.00288 -0.01100 -0.01386 -0.00293 D8 0.01437 0.00045 0.00830 -0.01324 -0.00497 0.00940 D9 -3.09671 -0.00099 -0.00414 -0.02795 -0.03207 -3.12879 D10 -3.06119 -0.00167 -0.02348 -0.00584 -0.03038 -3.09156 D11 0.08008 -0.00066 -0.01811 0.00722 -0.01183 0.06825 D12 0.05390 -0.00042 -0.01267 0.00620 -0.00691 0.04699 D13 -3.08802 0.00059 -0.00730 0.01925 0.01164 -3.07638 D14 3.00957 0.00021 0.02915 -0.00104 0.02756 3.03713 D15 -0.18937 -0.00304 0.02046 -0.04046 -0.02113 -0.21050 D16 -0.09975 -0.00119 0.01596 -0.01724 -0.00118 -0.10092 D17 2.98450 -0.00445 0.00728 -0.05666 -0.04987 2.93463 D18 0.02034 0.00071 -0.00257 0.01105 0.00818 0.02852 D19 3.12518 0.00060 0.00277 0.01196 0.01496 3.14014 D20 -3.12098 -0.00013 -0.00705 0.00014 -0.00775 -3.12873 D21 -0.01614 -0.00024 -0.00171 0.00105 -0.00097 -0.01712 D22 -1.76524 -0.00071 0.00144 -0.01589 -0.01458 -1.77982 D23 1.52153 -0.00042 -0.02010 -0.00677 -0.02703 1.49451 D24 1.37605 0.00022 0.00652 -0.00379 0.00288 1.37892 D25 -1.62036 0.00051 -0.01502 0.00533 -0.00957 -1.62993 D26 -0.04755 0.00007 0.01385 -0.01732 -0.00307 -0.05062 D27 3.05623 -0.00062 0.00637 0.00691 0.01384 3.07007 D28 3.13117 0.00022 0.00848 -0.01818 -0.00982 3.12135 D29 -0.04823 -0.00047 0.00100 0.00605 0.00708 -0.04115 D30 -0.00224 -0.00109 -0.00898 0.00654 -0.00281 -0.00504 D31 3.04778 -0.00130 0.00251 0.01218 0.01605 3.06383 D32 -3.10615 -0.00042 -0.00121 -0.01797 -0.01975 -3.12590 D33 -0.05613 -0.00063 0.01028 -0.01233 -0.00089 -0.05702 D34 0.07557 0.00151 -0.00613 0.01172 0.00561 0.08118 D35 -3.01644 0.00396 0.00099 0.04377 0.04362 -2.97282 D36 -2.95690 0.00116 -0.02021 -0.00746 -0.02645 -2.98335 D37 0.23427 0.00361 -0.01309 0.02459 0.01156 0.24583 D38 0.82038 0.00473 0.01325 0.11868 0.13242 0.95280 D39 -2.22503 0.00661 0.00301 0.14519 0.14885 -2.07618 D40 -2.42252 0.00438 0.02519 0.13451 0.15905 -2.26347 D41 0.81526 0.00626 0.01494 0.16102 0.17548 0.99074 D42 0.25315 0.00245 -0.04732 0.11618 0.07139 0.32454 D43 -2.94299 0.00900 -0.00482 0.37266 0.36451 -2.57847 D44 -2.94363 -0.00028 -0.05465 0.07970 0.02837 -2.91526 D45 0.14341 0.00626 -0.01216 0.33618 0.32150 0.46491 D46 3.12677 0.00304 0.01951 0.12573 0.14846 -3.00796 D47 0.03759 -0.00288 -0.02232 -0.11895 -0.14448 -0.10689 D48 3.14139 -0.00004 0.00016 -0.00261 -0.00244 3.13895 D49 -1.05373 -0.00027 -0.00342 0.00251 -0.00097 -1.05470 D50 1.05284 0.00016 0.00353 -0.00721 -0.00362 1.04922 D51 -3.05403 0.00069 -0.01765 0.03475 0.01716 -3.03687 D52 0.11958 0.00088 -0.01435 0.01797 0.00365 0.12323 D53 -0.00637 -0.00061 -0.00655 0.00427 -0.00232 -0.00869 D54 -3.11594 -0.00042 -0.00326 -0.01252 -0.01583 -3.13178 D55 3.03981 -0.00129 0.01663 -0.02765 -0.01075 3.02906 D56 -0.11887 -0.00002 0.03868 -0.05031 -0.01163 -0.13051 D57 -0.00716 0.00048 0.00635 -0.00262 0.00376 -0.00340 D58 3.11734 0.00175 0.02840 -0.02529 0.00288 3.12023 D59 0.01350 0.00035 0.00172 -0.00033 0.00137 0.01487 D60 -3.12677 0.00022 0.00210 -0.00600 -0.00392 -3.13069 D61 3.12319 0.00015 -0.00126 0.01602 0.01476 3.13795 D62 -0.01708 0.00002 -0.00088 0.01036 0.00946 -0.00762 D63 -0.00700 0.00008 0.00356 -0.00538 -0.00184 -0.00884 D64 -3.14001 -0.00035 -0.00174 -0.00474 -0.00649 3.13668 D65 3.13326 0.00022 0.00318 0.00035 0.00350 3.13676 D66 0.00025 -0.00021 -0.00212 0.00098 -0.00115 -0.00091 D67 -0.00646 -0.00022 -0.00372 0.00695 0.00322 -0.00323 D68 -3.13295 -0.00072 -0.00968 0.00596 -0.00371 -3.13665 D69 3.12657 0.00021 0.00158 0.00632 0.00787 3.13443 D70 0.00008 -0.00029 -0.00439 0.00532 0.00094 0.00101 D71 0.01364 -0.00006 -0.00135 -0.00306 -0.00426 0.00938 D72 -3.11073 -0.00136 -0.02318 0.02008 -0.00321 -3.11394 D73 3.14027 0.00043 0.00457 -0.00212 0.00258 -3.14034 D74 0.01590 -0.00087 -0.01727 0.02101 0.00363 0.01953 D75 -3.03553 0.00053 -0.01714 0.01410 -0.00310 -3.03863 D76 0.11267 0.00057 -0.01812 0.01586 -0.00230 0.11037 D77 -0.03641 0.00013 0.00397 0.00481 0.00878 -0.02763 D78 3.11179 0.00017 0.00299 0.00658 0.00957 3.12136 D79 3.03019 -0.00034 0.01750 -0.01194 0.00547 3.03566 D80 -0.11362 -0.00041 0.01808 -0.01416 0.00385 -0.10977 D81 0.03210 -0.00011 -0.00363 -0.00350 -0.00711 0.02499 D82 -3.11171 -0.00018 -0.00304 -0.00571 -0.00872 -3.12044 D83 0.01624 -0.00002 -0.00183 -0.00126 -0.00310 0.01314 D84 -3.13064 -0.00003 -0.00123 -0.00110 -0.00233 -3.13297 D85 -3.13199 -0.00006 -0.00085 -0.00303 -0.00390 -3.13589 D86 0.00432 -0.00007 -0.00025 -0.00287 -0.00313 0.00119 D87 0.00880 -0.00012 -0.00074 -0.00364 -0.00437 0.00443 D88 3.13985 -0.00002 0.00014 -0.00029 -0.00014 3.13971 D89 -3.12747 -0.00011 -0.00135 -0.00380 -0.00515 -3.13262 D90 0.00358 -0.00001 -0.00047 -0.00045 -0.00092 0.00266 D91 -0.01310 0.00013 0.00108 0.00495 0.00604 -0.00707 D92 3.12684 0.00007 0.00171 0.00228 0.00398 3.13082 D93 3.13902 0.00004 0.00020 0.00161 0.00181 3.14083 D94 -0.00422 -0.00002 0.00083 -0.00107 -0.00025 -0.00447 D95 -0.00758 -0.00002 0.00115 -0.00139 -0.00026 -0.00783 D96 3.13625 0.00005 0.00056 0.00083 0.00137 3.13762 D97 3.13566 0.00004 0.00052 0.00127 0.00179 3.13745 D98 -0.00370 0.00011 -0.00007 0.00350 0.00342 -0.00028 Item Value Threshold Converged? Maximum Force 0.019106 0.000450 NO RMS Force 0.003922 0.000300 NO Maximum Displacement 0.968692 0.001800 NO RMS Displacement 0.222784 0.001200 NO Predicted change in Energy=-9.763720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348129 -0.313515 -0.204423 2 8 0 0.178298 -0.161130 1.216768 3 6 0 1.303585 -0.135433 1.953967 4 6 0 1.136317 0.000340 3.475288 5 6 0 2.373525 0.011806 4.186887 6 6 0 2.369538 0.069987 5.593617 7 6 0 1.185197 0.083047 6.311056 8 6 0 -0.044379 0.099318 5.641485 9 6 0 -0.085143 0.108692 4.227954 10 6 0 -1.515064 0.367354 3.730332 11 8 0 -1.753119 0.137877 2.424637 12 6 0 -3.040370 0.540129 1.924277 13 1 0 -3.040472 0.277903 0.864878 14 1 0 -3.840502 0.012873 2.450342 15 1 0 -3.184620 1.615728 2.054001 16 8 0 -2.311945 0.991420 4.422665 17 6 0 -1.272322 0.009401 6.482292 18 6 0 -1.521045 0.897933 7.535433 19 6 0 -2.622591 0.702630 8.378856 20 6 0 -3.473152 -0.390687 8.187865 21 6 0 -3.221695 -1.286987 7.136954 22 6 0 -2.135502 -1.084204 6.290774 23 1 0 -1.949252 -1.761201 5.457681 24 1 0 -3.878242 -2.138653 6.974860 25 1 0 -4.324845 -0.544074 8.845360 26 1 0 -2.808812 1.406725 9.186257 27 1 0 -0.865849 1.752924 7.688392 28 1 0 1.202454 0.061133 7.397305 29 1 0 3.321122 0.076428 6.117004 30 6 0 3.765613 -0.010425 3.609791 31 6 0 4.508681 -1.201498 3.601719 32 6 0 5.842622 -1.204394 3.181880 33 6 0 6.457553 -0.014482 2.779111 34 6 0 5.728538 1.180085 2.804763 35 6 0 4.394678 1.183476 3.221114 36 1 0 3.833936 2.114831 3.242697 37 1 0 6.199883 2.112628 2.503277 38 1 0 7.494968 -0.015700 2.454296 39 1 0 6.401040 -2.137549 3.174349 40 1 0 4.037428 -2.128591 3.918764 41 8 0 2.401056 -0.233737 1.422460 42 1 0 -0.659555 -0.312266 -0.623523 43 1 0 0.935172 0.512925 -0.613107 44 1 0 0.857807 -1.253064 -0.432856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439391 0.000000 3 C 2.367120 1.345508 0.000000 4 C 3.776244 2.458615 1.536499 0.000000 5 C 4.846820 3.697368 2.480399 1.427301 0.000000 6 C 6.152271 4.900180 3.798093 2.452143 1.407939 7 C 6.580989 5.198581 4.364170 2.837395 2.435014 8 C 5.873596 4.437966 3.933179 2.469058 2.823078 9 C 4.473471 3.034707 2.675664 1.438822 2.460919 10 C 4.406514 3.076487 3.369428 2.688785 3.931409 11 O 3.395726 2.297548 3.104781 3.077600 4.488943 12 C 4.091699 3.369297 4.396272 4.487953 5.891416 13 H 3.602193 3.267576 4.497531 4.933239 6.357508 14 H 4.969802 4.207462 5.170107 5.081279 6.452110 15 H 4.615493 3.894535 4.818771 4.827011 6.165609 16 O 5.494433 4.219889 4.520655 3.710832 4.792584 17 C 6.887836 5.464350 5.211717 3.852752 4.308258 18 C 8.053992 6.628342 6.340280 4.934777 5.212069 19 C 9.139497 7.738642 7.576042 6.218327 6.558279 20 C 9.221639 7.872863 7.857725 6.603672 7.096017 21 C 8.221137 6.919256 6.976215 5.835861 6.457263 22 C 6.996425 5.652546 5.615636 4.450617 5.094988 23 H 6.279584 5.007199 5.049761 4.068617 4.841991 24 H 8.528508 7.315855 7.488230 6.478279 7.175086 25 H 10.187659 8.866812 8.907160 7.678434 8.177930 26 H 10.055365 8.654117 8.461446 7.082169 7.334583 27 H 8.248663 6.829039 6.415292 4.983018 5.077950 28 H 7.658753 6.268759 5.447825 3.923046 3.417693 29 H 6.996512 5.826328 4.631006 3.428969 2.151156 30 C 5.130233 4.314870 2.969674 2.632756 1.507131 31 C 5.708364 5.051988 3.758221 3.582351 2.524564 32 C 6.515379 6.085608 4.822168 4.866907 3.811012 33 C 6.805583 6.472362 5.221004 5.366604 4.319932 34 C 6.343094 5.926698 4.694109 4.788518 3.811989 35 C 5.509069 4.858315 3.591663 3.475821 2.527961 36 H 5.470864 4.759000 3.623147 3.435451 2.728921 37 H 6.889182 6.563884 5.415650 5.571918 4.678570 38 H 7.631172 7.422013 6.212720 6.440118 5.406644 39 H 7.168050 6.816222 5.610869 5.690206 4.676093 40 H 5.822894 5.105347 3.912416 3.625667 2.724292 41 O 2.620615 2.233435 1.223359 2.422490 2.775446 42 H 1.091364 2.027686 3.244787 4.485881 5.696020 43 H 1.092999 2.091806 2.673194 4.125309 5.035863 44 H 1.093025 2.091724 2.672965 4.113658 5.023875 6 7 8 9 10 6 C 0.000000 7 C 1.384757 0.000000 8 C 2.414570 1.400160 0.000000 9 C 2.809270 2.440028 1.414150 0.000000 10 C 4.318610 3.745982 2.426368 1.535971 0.000000 11 O 5.200322 4.872470 3.642717 2.456613 1.346911 12 C 6.553793 6.108042 4.794571 3.771794 2.370284 13 H 7.188352 6.896021 5.641315 4.480276 3.247414 14 H 6.960463 6.337799 4.959982 4.155936 2.678002 15 H 6.765122 6.290225 5.003064 4.074799 2.675059 16 O 4.912887 4.076907 2.724560 2.403283 1.226297 17 C 3.749208 2.464578 1.490935 2.549763 2.785738 18 C 4.426374 3.080079 2.530883 3.691089 3.841920 19 C 5.751448 4.377092 3.808460 4.901163 4.790387 20 C 6.409319 5.044507 4.298912 5.235349 4.927305 21 C 5.956942 4.688262 3.775395 4.499795 4.153854 22 C 4.702507 3.519933 2.488995 3.143596 3.007960 23 H 4.692940 3.735542 2.669056 2.912668 2.775428 24 H 6.769098 5.569112 4.635182 5.194579 4.731981 25 H 7.467641 6.097257 5.385272 6.302509 5.906698 26 H 6.442766 5.096176 4.681539 5.804139 5.702735 27 H 4.205721 2.982002 2.756638 3.909941 4.243528 28 H 2.148361 1.086607 2.153824 3.421251 4.574426 29 H 1.086042 2.144732 3.399006 3.895150 5.400883 30 C 2.427150 3.736859 4.319243 3.901876 5.295545 31 C 3.187517 4.476171 5.155883 4.817882 6.226021 32 C 4.416201 5.756809 6.511997 6.160914 7.543655 33 C 4.963915 6.346802 7.105017 6.702328 8.038236 34 C 4.504765 5.842905 6.522394 6.080481 7.347583 35 C 3.312071 4.589058 5.170959 4.715685 5.987520 36 H 3.442771 4.534181 4.985760 4.511597 5.648298 37 H 5.328614 6.615547 7.272728 6.818492 8.004502 38 H 6.011049 7.395779 8.186156 7.785847 9.108000 39 H 5.194139 6.478811 7.254913 6.944513 8.321560 40 H 3.228117 4.330084 4.959082 4.700705 6.090600 41 O 4.182319 5.047478 4.887867 3.764205 4.585147 42 H 6.926353 7.186639 6.308579 4.903466 4.488856 43 H 6.385690 6.941999 6.344329 4.963901 4.989019 44 H 6.352494 6.882785 6.288123 4.946381 5.058498 11 12 13 14 15 11 O 0.000000 12 C 1.438465 0.000000 13 H 2.027247 1.091370 0.000000 14 H 2.091281 1.093139 1.795546 0.000000 15 H 2.090600 1.092955 1.795708 1.776629 0.000000 16 O 2.243421 2.641251 3.701041 2.680317 2.600363 17 C 4.088060 4.917638 5.895234 4.780396 5.083988 18 C 5.172213 5.824212 6.869454 5.658743 5.773111 19 C 6.043811 6.470126 7.537565 6.091499 6.415093 20 C 6.037606 6.347145 7.366163 5.763417 6.460126 21 C 5.137400 5.526593 6.466889 4.902743 5.853506 22 C 4.072678 4.745897 5.666979 4.342755 5.132302 23 H 3.583898 4.355640 5.142231 3.970926 4.951244 24 H 5.513915 5.778086 6.623706 5.010165 6.228269 25 H 6.950145 7.122272 8.124860 6.437471 7.217161 26 H 6.960170 7.317168 8.400788 6.955556 7.145207 27 H 5.576983 6.278888 7.311978 6.270049 6.094414 28 H 5.785217 6.941544 7.792433 7.064431 7.086190 29 H 6.275769 7.632992 8.251988 8.045950 7.823179 30 C 5.646502 7.033170 7.344418 7.694014 7.305518 31 C 6.510729 7.926869 8.165086 8.515235 8.337810 32 C 7.750509 9.139610 9.299196 9.786714 9.524510 33 C 8.219733 9.552428 9.693413 10.303339 9.805860 34 C 7.563458 8.836207 9.026219 9.646478 8.955324 35 C 6.286737 7.574670 7.851965 8.353597 7.680804 36 H 5.982705 7.174539 7.502387 7.996441 7.135982 37 H 8.194881 9.390968 9.562151 10.257734 9.408383 38 H 9.249410 10.563296 10.658702 11.335507 10.810892 39 H 8.498820 9.893072 10.015499 10.489885 10.355055 40 H 6.395289 7.822740 8.075524 8.294812 8.345971 41 O 4.289478 5.519040 5.493896 6.330435 5.917697 42 H 3.269525 3.589727 2.869216 4.435401 4.154786 43 H 4.073753 4.716354 4.247990 5.695773 5.030142 44 H 4.113018 4.895651 4.384580 5.655929 5.545777 16 17 18 19 20 16 O 0.000000 17 C 2.507438 0.000000 18 C 3.213035 1.400164 0.000000 19 C 3.978863 2.429146 1.401039 0.000000 20 C 4.175566 2.812952 2.428359 1.398311 0.000000 21 C 3.658709 2.430896 2.797297 2.420707 1.403922 22 C 2.798067 1.406318 2.419835 2.791079 2.422649 23 H 2.963061 2.154784 3.401677 3.880350 3.413866 24 H 4.331783 3.412855 3.884774 3.408923 2.165840 25 H 5.096051 3.899785 3.414174 2.160918 1.086834 26 H 4.807407 3.409507 2.154630 1.087347 2.160746 27 H 3.651857 2.158650 1.087975 2.160093 3.412121 28 H 4.697332 2.639023 2.852501 4.000742 4.763446 29 H 5.953104 4.608434 5.112084 6.390293 7.118204 30 C 6.212984 5.799349 6.647145 8.003848 8.573394 31 C 7.211365 6.571452 7.499288 8.792144 9.241202 32 C 8.535696 7.936526 8.808905 10.114600 10.606868 33 C 8.978709 8.571178 9.333442 10.692073 11.314374 34 C 8.203815 7.994171 8.661138 10.051858 10.775724 35 C 6.816113 6.642938 7.327391 8.722132 9.436596 36 H 6.358163 6.403256 6.970241 8.370256 9.172014 37 H 8.797294 8.722957 9.295742 10.693297 11.495596 38 H 10.053075 9.648355 10.389474 11.746549 12.382006 39 H 9.341566 8.627420 9.539007 10.797196 11.211001 40 H 7.092456 6.271852 7.289497 8.500829 8.812170 41 O 5.719669 6.257373 7.350646 8.631643 8.961119 42 H 5.467541 7.139437 8.293088 9.269647 9.250029 43 H 6.010967 7.447903 8.519387 9.672077 9.884682 44 H 6.217807 7.345103 8.589491 9.673892 9.685955 21 22 23 24 25 21 C 0.000000 22 C 1.391746 0.000000 23 H 2.159617 1.089522 0.000000 24 H 1.087503 2.148716 2.483003 0.000000 25 H 2.165066 3.407473 4.312911 2.498180 0.000000 26 H 3.409721 3.878388 4.967582 4.313196 2.494030 27 H 3.885248 3.408027 4.301036 4.972727 4.310386 28 H 4.632311 3.698399 4.125082 5.552567 5.745796 29 H 6.760744 5.581398 5.620359 7.581118 8.141853 30 C 7.930508 6.569918 6.256165 8.618675 9.651501 31 C 8.500818 7.168678 6.742609 9.088280 10.293647 32 C 9.889958 8.563301 8.136499 10.476389 11.657118 33 C 10.691020 9.344339 8.994451 11.355399 12.383051 34 C 10.245048 8.895077 8.639306 10.986081 11.854622 35 C 8.913255 7.563625 7.342942 9.673073 10.518871 36 H 8.747544 7.426896 7.305823 9.565504 10.248186 37 H 11.036054 9.697603 9.494392 11.816813 12.571793 38 H 11.763941 10.421430 10.062822 12.421446 13.447410 39 H 10.441395 9.148453 8.665023 10.959358 12.236999 40 H 7.984980 6.694941 6.192220 8.485143 9.834106 41 O 8.085796 6.708511 6.127099 8.595780 10.021651 42 H 8.230410 7.112089 6.383085 8.451690 10.156172 43 H 8.976785 7.722916 7.095493 9.368942 10.874172 44 H 8.599157 7.361767 6.544938 8.836780 10.651189 26 27 28 29 30 26 H 0.000000 27 H 2.477611 0.000000 28 H 4.593606 2.687892 0.000000 29 H 6.983273 4.776048 2.475512 0.000000 30 C 8.736610 6.418320 4.573857 2.547790 0.000000 31 C 9.567424 7.369877 5.189591 3.061053 1.403877 32 C 10.849783 8.605694 6.395508 4.075956 2.433646 33 C 11.355037 8.992052 6.996393 4.581156 2.817195 34 C 10.661200 8.225809 6.544382 4.240832 2.432789 35 C 9.355374 6.924882 5.374990 3.280892 1.404348 36 H 8.941667 6.479442 5.329460 3.560857 2.157809 37 H 11.239088 8.771510 7.289338 5.049000 3.414294 38 H 12.389934 10.021330 8.002185 5.553818 3.904265 39 H 11.555358 9.397875 7.049316 4.800709 3.414636 40 H 9.333592 7.301944 4.993218 3.194912 2.157771 41 O 9.492648 7.340395 6.101014 4.793899 2.587721 42 H 10.188523 8.567118 8.242584 7.837830 6.131409 43 H 10.528239 8.584647 8.027594 7.153858 5.110593 44 H 10.632304 8.829588 7.947158 7.122931 5.132493 31 32 33 34 35 31 C 0.000000 32 C 1.398453 0.000000 33 C 2.425653 1.398662 0.000000 34 C 2.791976 2.416811 1.399683 0.000000 35 C 2.417842 2.792849 2.426093 1.397335 0.000000 36 H 3.403265 3.880177 3.410609 2.157557 1.087345 37 H 3.879455 3.404523 2.160342 1.087518 2.153458 38 H 3.411833 2.161624 1.087076 2.161713 3.411427 39 H 2.154033 1.087505 2.160283 3.405224 3.880320 40 H 1.087244 2.157745 3.409586 3.879200 3.403547 41 O 3.182423 3.985237 4.282960 3.870632 3.036145 42 H 6.734543 7.586521 7.894291 7.401891 6.524090 43 H 5.785670 6.436939 6.502461 5.924804 5.207598 44 H 5.441447 6.157684 6.573278 6.334542 5.638943 36 37 38 39 40 36 H 0.000000 37 H 2.478801 0.000000 38 H 4.308583 2.491872 0.000000 39 H 4.967638 4.307529 2.493471 0.000000 40 H 4.301756 4.966665 4.308544 2.478083 0.000000 41 O 3.298815 4.593983 5.201938 4.763769 3.535494 42 H 6.405461 7.918894 8.721076 8.222378 6.781818 43 H 5.082929 6.323613 7.260808 7.158600 6.094215 44 H 5.806010 6.963228 7.342930 6.672457 5.460140 41 42 43 44 41 O 0.000000 42 H 3.682330 0.000000 43 H 2.617223 1.795607 0.000000 44 H 2.619703 1.795506 1.776849 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755654 3.943038 0.371992 2 8 0 -0.934691 2.771933 0.209574 3 6 0 -1.579207 1.591738 0.163398 4 6 0 -0.713407 0.330905 0.016699 5 6 0 -1.468790 -0.879668 -0.016437 6 6 0 -0.801555 -2.117474 -0.086625 7 6 0 0.581208 -2.191633 -0.090931 8 6 0 1.349873 -1.021343 -0.085987 9 6 0 0.719371 0.244467 -0.082724 10 6 0 1.747493 1.360845 -0.319095 11 8 0 1.340130 2.621346 -0.075452 12 6 0 2.242164 3.674820 -0.457168 13 1 0 1.740871 4.605519 -0.185886 14 1 0 3.192074 3.581005 0.075584 15 1 0 2.438123 3.642945 -1.531939 16 8 0 2.781057 1.134419 -0.938999 17 6 0 2.828531 -1.185125 0.012162 18 6 0 3.550712 -1.984555 -0.882168 19 6 0 4.918399 -2.211650 -0.680259 20 6 0 5.570675 -1.657024 0.425272 21 6 0 4.847081 -0.860955 1.327316 22 6 0 3.491684 -0.624090 1.118145 23 1 0 2.929846 0.013604 1.799864 24 1 0 5.343601 -0.420009 2.188535 25 1 0 6.630662 -1.837384 0.583721 26 1 0 5.468289 -2.826336 -1.388853 27 1 0 3.051099 -2.416763 -1.746617 28 1 0 1.078030 -3.157930 -0.078553 29 1 0 -1.393850 -3.027501 -0.109527 30 6 0 -2.968639 -1.027323 -0.006777 31 6 0 -3.636103 -1.386569 1.174877 32 6 0 -5.010389 -1.645223 1.164587 33 6 0 -5.734173 -1.563882 -0.029471 34 6 0 -5.070788 -1.226716 -1.214946 35 6 0 -3.698213 -0.965019 -1.205122 36 1 0 -3.186991 -0.707142 -2.129498 37 1 0 -5.622012 -1.170474 -2.150727 38 1 0 -6.802157 -1.766521 -0.038523 39 1 0 -5.512949 -1.914419 2.090671 40 1 0 -3.077585 -1.456500 2.105074 41 8 0 -2.798296 1.541741 0.252438 42 1 0 -1.064661 4.787655 0.387017 43 1 0 -2.460198 4.037836 -0.458236 44 1 0 -2.319440 3.891526 1.306976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3477197 0.1343019 0.1040320 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2221.6089596219 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.85D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999893 -0.001808 0.001877 0.014382 Ang= -1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.05148113 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003990004 0.000281246 0.003948880 2 8 0.012031115 -0.001741751 -0.001963902 3 6 0.006855745 0.000061873 -0.007051296 4 6 0.002014316 0.001874272 -0.005160744 5 6 0.000300876 0.000690338 0.005561630 6 6 -0.003701381 -0.000886783 -0.004207674 7 6 -0.000030164 0.000044881 -0.003268186 8 6 0.002210501 0.001037226 0.004409008 9 6 -0.007017154 -0.007614479 -0.003710212 10 6 0.001688772 0.037320887 -0.013380952 11 8 -0.013091011 -0.010484271 0.015816683 12 6 0.001449506 0.000698009 0.005077091 13 1 0.001004570 -0.000479633 0.000747382 14 1 -0.000401781 -0.000111486 -0.000071280 15 1 0.000287043 0.000330127 0.000343536 16 8 0.005188182 -0.011454072 -0.013346846 17 6 0.000904626 -0.006121174 0.004779380 18 6 -0.001137117 -0.002990158 0.002209260 19 6 0.000746291 -0.002163156 -0.002450406 20 6 0.003127350 0.000389989 -0.002907494 21 6 -0.000370469 0.002858671 0.001357661 22 6 -0.001163388 -0.000691918 0.005319924 23 1 -0.000243996 -0.000887846 0.003241938 24 1 0.000030423 0.000295140 0.000558815 25 1 0.000306398 -0.000068861 0.000010980 26 1 -0.000300782 -0.000286663 -0.000267109 27 1 -0.000262672 -0.000803955 -0.000383537 28 1 -0.000789054 0.000360691 -0.000618764 29 1 -0.000123594 0.000071093 -0.000721182 30 6 0.000122867 -0.000341607 -0.002777899 31 6 0.000907501 0.002575933 -0.000342366 32 6 -0.001121760 0.002456179 -0.000057122 33 6 -0.003039527 -0.000103509 0.000976526 34 6 -0.001273611 -0.002258441 0.000885579 35 6 0.001633985 -0.002064837 0.000364337 36 1 0.000201853 -0.000405682 -0.000254274 37 1 -0.000199494 -0.000292545 0.000112741 38 1 -0.000287288 -0.000052866 0.000135461 39 1 -0.000155585 0.000326593 -0.000020816 40 1 0.000025670 0.000267228 -0.000290056 41 8 -0.010707729 0.000306695 0.005972557 42 1 0.000019924 0.000064064 0.001431194 43 1 0.000220330 0.000212251 -0.000039072 44 1 0.000149710 -0.000217691 0.000030622 ------------------------------------------------------------------- Cartesian Forces: Max 0.037320887 RMS 0.005052579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033485096 RMS 0.006161196 Search for a local minimum. Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.43D-03 DEPred=-9.76D-03 R= 3.52D-01 Trust test= 3.52D-01 RLast= 6.65D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00237 0.00242 0.00284 0.00369 Eigenvalues --- 0.00369 0.00369 0.00369 0.00715 0.01135 Eigenvalues --- 0.01262 0.01302 0.01319 0.01364 0.01404 Eigenvalues --- 0.01674 0.01764 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 --- 0.01766 0.01767 0.01768 0.01774 0.01783 Eigenvalues --- 0.02452 0.06751 0.09831 0.09840 0.10300 Eigenvalues --- 0.10303 0.15783 0.15925 0.15975 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.16121 0.20348 Eigenvalues --- 0.21806 0.21979 0.21998 0.22014 0.22067 Eigenvalues --- 0.22603 0.23393 0.23515 0.23944 0.24673 Eigenvalues --- 0.24774 0.24804 0.24885 0.24961 0.25000 Eigenvalues --- 0.25331 0.26536 0.27566 0.28275 0.28413 Eigenvalues --- 0.28565 0.32170 0.32370 0.32380 0.34584 Eigenvalues --- 0.34773 0.34787 0.34808 0.34812 0.34812 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 0.34814 0.34871 0.36591 0.38034 Eigenvalues --- 0.38253 0.38311 0.38516 0.39908 0.40880 Eigenvalues --- 0.41058 0.41491 0.41636 0.41755 0.41782 Eigenvalues --- 0.41789 0.41790 0.41790 0.41790 0.41970 Eigenvalues --- 0.43396 0.67360 0.74308 0.85895 1.74023 Eigenvalues --- 4.67993 RFO step: Lambda=-2.16137114D-02 EMin= 1.32749238D-03 Quartic linear search produced a step of -0.35902. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.10859460 RMS(Int)= 0.01070477 Iteration 2 RMS(Cart)= 0.03705155 RMS(Int)= 0.00193793 Iteration 3 RMS(Cart)= 0.00164333 RMS(Int)= 0.00170744 Iteration 4 RMS(Cart)= 0.00000771 RMS(Int)= 0.00170744 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72005 -0.00482 0.00500 -0.05649 -0.05150 2.66856 R2 2.06238 -0.00057 0.00067 -0.00515 -0.00448 2.05790 R3 2.06547 0.00029 -0.00034 0.00373 0.00339 2.06886 R4 2.06552 0.00025 -0.00036 0.00376 0.00340 2.06892 R5 2.54264 -0.01557 0.00354 -0.09896 -0.09542 2.44722 R6 2.90356 -0.00085 0.00689 -0.03651 -0.02962 2.87394 R7 2.31181 -0.01223 -0.00144 -0.03280 -0.03424 2.27758 R8 2.69721 -0.00358 0.00333 -0.02302 -0.01966 2.67755 R9 2.71898 0.01765 0.01422 -0.02829 -0.01409 2.70489 R10 2.66062 -0.01166 -0.00596 -0.00965 -0.01557 2.64505 R11 2.84806 -0.00246 -0.00127 -0.00570 -0.00697 2.84110 R12 2.61681 -0.00931 -0.00925 0.01202 0.00279 2.61960 R13 2.05232 -0.00046 -0.00015 -0.00122 -0.00137 2.05095 R14 2.64592 -0.00532 -0.00335 0.00892 0.00555 2.65147 R15 2.05339 -0.00064 0.00057 -0.00513 -0.00456 2.04883 R16 2.67236 0.01869 0.02005 -0.02341 -0.00340 2.66896 R17 2.81746 0.00575 0.00151 0.01605 0.01756 2.83502 R18 2.90256 0.00783 0.01166 -0.03533 -0.02367 2.87890 R19 2.54529 -0.01763 0.00285 -0.09638 -0.09352 2.45177 R20 2.31736 -0.01674 -0.00440 -0.03306 -0.03746 2.27990 R21 2.71831 -0.00409 0.00528 -0.05685 -0.05157 2.66673 R22 2.06239 -0.00061 0.00066 -0.00522 -0.00456 2.05783 R23 2.06573 0.00031 -0.00035 0.00378 0.00343 2.06916 R24 2.06538 0.00033 -0.00033 0.00385 0.00352 2.06891 R25 2.64593 -0.00196 -0.00029 -0.00726 -0.00754 2.63839 R26 2.65756 0.00109 -0.00000 0.00570 0.00570 2.66326 R27 2.64758 -0.00375 -0.00098 -0.00847 -0.00944 2.63814 R28 2.05597 -0.00084 0.00014 -0.00218 -0.00203 2.05394 R29 2.64242 -0.00463 -0.00103 -0.01778 -0.01882 2.62361 R30 2.05479 -0.00033 -0.00012 -0.00082 -0.00094 2.05385 R31 2.65303 -0.00509 -0.00137 -0.01118 -0.01256 2.64047 R32 2.05382 -0.00022 0.00002 -0.00144 -0.00142 2.05240 R33 2.63002 -0.00140 -0.00034 -0.00855 -0.00889 2.62113 R34 2.05508 -0.00033 -0.00003 -0.00123 -0.00125 2.05383 R35 2.05890 -0.00197 -0.00067 -0.00674 -0.00742 2.05148 R36 2.65294 -0.00348 -0.00103 -0.00688 -0.00790 2.64504 R37 2.65383 -0.00303 -0.00016 -0.01041 -0.01057 2.64326 R38 2.64269 -0.00301 -0.00020 -0.01310 -0.01330 2.62940 R39 2.05459 -0.00032 -0.00010 -0.00089 -0.00099 2.05361 R40 2.64309 -0.00331 -0.00118 -0.00769 -0.00887 2.63422 R41 2.05509 -0.00036 -0.00007 -0.00104 -0.00111 2.05398 R42 2.64502 -0.00311 -0.00033 -0.01183 -0.01216 2.63286 R43 2.05428 -0.00031 -0.00004 -0.00131 -0.00135 2.05293 R44 2.64058 -0.00340 -0.00126 -0.00828 -0.00954 2.63104 R45 2.05511 -0.00037 -0.00007 -0.00108 -0.00114 2.05397 R46 2.05478 -0.00046 -0.00016 -0.00071 -0.00087 2.05391 A1 1.84429 -0.00205 -0.00108 -0.00532 -0.00642 1.83787 A2 1.93104 0.00029 0.00203 -0.00886 -0.00686 1.92419 A3 1.93090 0.00021 0.00215 -0.00991 -0.00779 1.92311 A4 1.92993 0.00071 -0.00101 0.00951 0.00847 1.93840 A5 1.92973 0.00061 -0.00090 0.00851 0.00758 1.93731 A6 1.89796 0.00020 -0.00116 0.00577 0.00458 1.90254 A7 2.03120 -0.01108 0.00869 -0.08638 -0.07769 1.95351 A8 2.04107 0.01852 0.01106 -0.02966 -0.01883 2.02223 A9 2.10678 -0.00850 -0.00642 0.00954 0.00289 2.10967 A10 2.13523 -0.01004 -0.00478 0.01964 0.01462 2.14985 A11 1.98229 -0.03214 -0.01333 -0.01467 -0.02795 1.95434 A12 2.23574 0.03349 0.01283 0.00443 0.01731 2.25305 A13 2.06514 -0.00134 0.00036 0.01031 0.01058 2.07573 A14 2.08980 0.00753 0.00258 -0.00299 -0.00042 2.08937 A15 2.22639 -0.00631 0.00745 -0.02655 -0.01910 2.20729 A16 1.96688 -0.00122 -0.00998 0.02931 0.01934 1.98622 A17 2.11819 0.00018 0.00139 -0.00681 -0.00545 2.11274 A18 2.07062 -0.00068 0.00022 -0.00543 -0.00519 2.06543 A19 2.09399 0.00049 -0.00169 0.01225 0.01057 2.10456 A20 2.09835 0.00435 0.00648 -0.00030 0.00612 2.10447 A21 2.09920 -0.00140 -0.00468 0.01333 0.00868 2.10788 A22 2.08545 -0.00296 -0.00195 -0.01276 -0.01468 2.07077 A23 2.09832 0.00187 -0.00115 -0.01134 -0.01259 2.08573 A24 2.04079 -0.02252 -0.03575 0.03411 -0.00158 2.03921 A25 2.14166 0.02057 0.03621 -0.02216 0.01419 2.15585 A26 2.09199 -0.01281 -0.00959 0.00841 -0.00132 2.09067 A27 2.25689 0.01546 -0.00987 0.01841 0.00849 2.26538 A28 1.93028 -0.00275 0.02045 -0.03093 -0.01051 1.91976 A29 2.03746 0.02103 0.00708 0.00707 -0.00008 2.03738 A30 2.10337 -0.00152 0.01510 0.00221 0.00325 2.10662 A31 2.11665 -0.01569 -0.01341 0.04448 0.01659 2.13324 A32 2.03501 -0.01166 0.00948 -0.09070 -0.08122 1.95379 A33 1.84476 -0.00184 -0.00038 -0.00888 -0.00928 1.83548 A34 1.93129 0.00079 0.00207 -0.00734 -0.00530 1.92599 A35 1.93053 -0.00038 0.00139 -0.00721 -0.00584 1.92468 A36 1.92963 0.00031 -0.00118 0.00923 0.00802 1.93765 A37 1.93014 0.00086 -0.00079 0.00879 0.00797 1.93810 A38 1.89753 0.00023 -0.00107 0.00512 0.00403 1.90156 A39 2.13200 -0.00672 -0.01201 0.00737 -0.00471 2.12730 A40 2.06646 0.01009 0.01599 -0.00385 0.01200 2.07846 A41 2.07931 -0.00358 -0.00344 -0.00666 -0.01016 2.06915 A42 2.09902 0.00199 0.00266 0.00244 0.00512 2.10415 A43 2.09147 -0.00139 -0.00009 -0.01185 -0.01195 2.07953 A44 2.09254 -0.00061 -0.00268 0.00961 0.00692 2.09946 A45 2.10020 0.00049 -0.00002 0.00017 0.00016 2.10036 A46 2.08449 0.00008 -0.00059 0.00370 0.00311 2.08760 A47 2.09849 -0.00057 0.00061 -0.00389 -0.00328 2.09521 A48 2.08572 0.00023 -0.00155 0.00569 0.00414 2.08986 A49 2.09947 -0.00014 0.00084 -0.00331 -0.00247 2.09701 A50 2.09798 -0.00009 0.00069 -0.00236 -0.00167 2.09632 A51 2.09657 0.00025 0.00128 -0.00315 -0.00188 2.09469 A52 2.09834 -0.00063 0.00041 -0.00584 -0.00544 2.09291 A53 2.08824 0.00039 -0.00172 0.00907 0.00735 2.09559 A54 2.10544 0.00063 0.00106 0.00152 0.00260 2.10804 A55 2.07420 0.00125 0.00239 -0.00297 -0.00059 2.07361 A56 2.10340 -0.00187 -0.00344 0.00144 -0.00201 2.10139 A57 2.09857 -0.00018 -0.00155 0.00875 0.00719 2.10576 A58 2.10271 -0.00008 0.00131 -0.00748 -0.00616 2.09655 A59 2.07441 0.00023 -0.00029 -0.00165 -0.00193 2.07248 A60 2.10408 -0.00014 0.00011 0.00071 0.00082 2.10490 A61 2.08558 0.00001 -0.00012 -0.00067 -0.00079 2.08479 A62 2.09350 0.00013 0.00001 -0.00005 -0.00004 2.09346 A63 2.09910 -0.00008 -0.00000 0.00060 0.00060 2.09969 A64 2.08708 0.00008 0.00006 -0.00119 -0.00113 2.08595 A65 2.09700 0.00000 -0.00006 0.00059 0.00053 2.09753 A66 2.08496 0.00018 -0.00011 -0.00038 -0.00049 2.08447 A67 2.09979 -0.00015 0.00005 0.00011 0.00016 2.09994 A68 2.09842 -0.00003 0.00005 0.00030 0.00035 2.09877 A69 2.09985 -0.00010 0.00012 -0.00009 0.00003 2.09988 A70 2.09557 0.00010 -0.00020 0.00156 0.00136 2.09693 A71 2.08776 0.00000 0.00008 -0.00148 -0.00140 2.08636 A72 2.10365 -0.00010 0.00008 0.00097 0.00106 2.10471 A73 2.08483 0.00010 -0.00026 0.00037 0.00011 2.08494 A74 2.09470 -0.00000 0.00018 -0.00136 -0.00118 2.09352 D1 3.14129 -0.00008 0.00025 -0.00125 -0.00100 3.14029 D2 -1.05242 -0.00030 -0.00051 0.00220 0.00168 -1.05074 D3 1.05213 0.00029 0.00081 -0.00294 -0.00213 1.05000 D4 -3.12221 0.00072 0.00385 0.01984 0.02358 -3.09863 D5 0.00392 -0.00065 -0.00255 -0.01428 -0.01672 -0.01280 D6 3.13526 -0.00074 -0.00476 -0.01082 -0.01561 3.11965 D7 -0.00293 -0.00137 0.00497 -0.03695 -0.03204 -0.03497 D8 0.00940 0.00063 0.00178 0.02400 0.02584 0.03525 D9 -3.12879 0.00001 0.01152 -0.00213 0.00942 -3.11937 D10 -3.09156 0.00014 0.01091 -0.01838 -0.00713 -3.09870 D11 0.06825 0.00020 0.00425 -0.00192 0.00263 0.07088 D12 0.04699 0.00078 0.00248 0.00497 0.00746 0.05445 D13 -3.07638 0.00084 -0.00418 0.02144 0.01722 -3.05916 D14 3.03713 -0.00124 -0.00989 -0.00160 -0.01130 3.02582 D15 -0.21050 -0.00280 0.00759 -0.05740 -0.04949 -0.25999 D16 -0.10092 -0.00185 0.00042 -0.02877 -0.02864 -0.12957 D17 2.93463 -0.00341 0.01790 -0.08457 -0.06683 2.86780 D18 0.02852 0.00085 -0.00294 0.01496 0.01221 0.04073 D19 3.14014 0.00010 -0.00537 0.01540 0.01006 -3.13299 D20 -3.12873 0.00073 0.00278 0.00030 0.00327 -3.12546 D21 -0.01712 -0.00002 0.00035 0.00074 0.00112 -0.01599 D22 -1.77982 -0.00003 0.00523 -0.00651 -0.00125 -1.78107 D23 1.49451 0.00025 0.00970 -0.00308 0.00666 1.50116 D24 1.37892 -0.00005 -0.00103 0.00923 0.00816 1.38709 D25 -1.62993 0.00022 0.00344 0.01266 0.01607 -1.61386 D26 -0.05062 -0.00038 0.00110 -0.01175 -0.01076 -0.06138 D27 3.07007 -0.00129 -0.00497 0.00334 -0.00183 3.06823 D28 3.12135 0.00041 0.00353 -0.01189 -0.00829 3.11306 D29 -0.04115 -0.00050 -0.00254 0.00320 0.00064 -0.04051 D30 -0.00504 -0.00192 0.00101 -0.01129 -0.01027 -0.01531 D31 3.06383 -0.00230 -0.00576 -0.00299 -0.00936 3.05447 D32 -3.12590 -0.00103 0.00709 -0.02657 -0.01928 3.13801 D33 -0.05702 -0.00141 0.00032 -0.01827 -0.01837 -0.07540 D34 0.08118 0.00270 -0.00201 0.03133 0.02930 0.11048 D35 -2.97282 0.00278 -0.01566 0.07502 0.05949 -2.91333 D36 -2.98335 0.00500 0.00950 0.02009 0.02911 -2.95424 D37 0.24583 0.00508 -0.00415 0.06378 0.05930 0.30513 D38 0.95280 0.00227 -0.04754 0.05606 0.00836 0.96116 D39 -2.07618 0.00468 -0.05344 0.08913 0.03567 -2.04050 D40 -2.26347 0.00098 -0.05710 0.06516 0.00807 -2.25540 D41 0.99074 0.00339 -0.06300 0.09823 0.03538 1.02612 D42 0.32454 0.01659 -0.02563 0.35686 0.32955 0.65408 D43 -2.57847 0.00124 -0.13087 0.10543 -0.02342 -2.60189 D44 -2.91526 0.01452 -0.01019 0.30683 0.29463 -2.62064 D45 0.46491 -0.00083 -0.11542 0.05540 -0.05834 0.40657 D46 -3.00796 -0.00849 -0.05330 -0.11572 -0.17121 3.10402 D47 -0.10689 0.00910 0.05187 0.13153 0.18558 0.07869 D48 3.13895 -0.00000 0.00088 -0.00134 -0.00047 3.13848 D49 -1.05470 -0.00030 0.00035 0.00046 0.00082 -1.05388 D50 1.04922 0.00026 0.00130 -0.00270 -0.00141 1.04781 D51 -3.03687 0.00019 -0.00616 0.02616 0.01971 -3.01716 D52 0.12323 0.00070 -0.00131 0.01328 0.01177 0.13500 D53 -0.00869 -0.00139 0.00083 -0.00696 -0.00608 -0.01477 D54 -3.13178 -0.00088 0.00568 -0.01984 -0.01402 3.13738 D55 3.02906 -0.00108 0.00386 -0.02219 -0.01852 3.01054 D56 -0.13051 -0.00037 0.00418 -0.02282 -0.01879 -0.14930 D57 -0.00340 0.00150 -0.00135 0.00894 0.00758 0.00418 D58 3.12023 0.00221 -0.00103 0.00831 0.00730 3.12753 D59 0.01487 0.00047 -0.00049 0.00368 0.00315 0.01803 D60 -3.13069 0.00049 0.00141 -0.00181 -0.00041 -3.13110 D61 3.13795 -0.00004 -0.00530 0.01634 0.01099 -3.13425 D62 -0.00762 -0.00002 -0.00340 0.01084 0.00743 -0.00019 D63 -0.00884 0.00039 0.00066 -0.00217 -0.00147 -0.01031 D64 3.13668 -0.00019 0.00233 -0.00936 -0.00699 3.12969 D65 3.13676 0.00037 -0.00126 0.00335 0.00209 3.13885 D66 -0.00091 -0.00021 0.00041 -0.00384 -0.00343 -0.00434 D67 -0.00323 -0.00028 -0.00116 0.00410 0.00296 -0.00028 D68 -3.13665 -0.00089 0.00133 -0.00734 -0.00601 3.14052 D69 3.13443 0.00030 -0.00282 0.01128 0.00848 -3.14027 D70 0.00101 -0.00032 -0.00034 -0.00016 -0.00049 0.00052 D71 0.00938 -0.00067 0.00153 -0.00756 -0.00608 0.00330 D72 -3.11394 -0.00142 0.00115 -0.00687 -0.00582 -3.11976 D73 -3.14034 -0.00006 -0.00093 0.00375 0.00284 -3.13749 D74 0.01953 -0.00081 -0.00130 0.00443 0.00311 0.02263 D75 -3.03863 0.00026 0.00111 0.01032 0.01147 -3.02716 D76 0.11037 0.00032 0.00083 0.01267 0.01352 0.12389 D77 -0.02763 -0.00004 -0.00315 0.00649 0.00334 -0.02430 D78 3.12136 0.00002 -0.00344 0.00884 0.00539 3.12675 D79 3.03566 -0.00029 -0.00196 -0.00772 -0.00964 3.02602 D80 -0.10977 -0.00033 -0.00138 -0.01063 -0.01198 -0.12175 D81 0.02499 0.00002 0.00255 -0.00513 -0.00258 0.02241 D82 -3.12044 -0.00002 0.00313 -0.00805 -0.00492 -3.12536 D83 0.01314 0.00004 0.00111 -0.00152 -0.00040 0.01274 D84 -3.13297 0.00003 0.00084 -0.00139 -0.00055 -3.13352 D85 -3.13589 -0.00002 0.00140 -0.00388 -0.00247 -3.13836 D86 0.00119 -0.00003 0.00112 -0.00375 -0.00262 -0.00144 D87 0.00443 -0.00003 0.00157 -0.00485 -0.00329 0.00114 D88 3.13971 -0.00003 0.00005 -0.00083 -0.00079 3.13892 D89 -3.13262 -0.00001 0.00185 -0.00498 -0.00313 -3.13575 D90 0.00266 -0.00001 0.00033 -0.00096 -0.00063 0.00203 D91 -0.00707 0.00001 -0.00217 0.00621 0.00404 -0.00303 D92 3.13082 0.00001 -0.00143 0.00350 0.00208 3.13290 D93 3.14083 0.00001 -0.00065 0.00219 0.00154 -3.14081 D94 -0.00447 0.00001 0.00009 -0.00051 -0.00042 -0.00489 D95 -0.00783 0.00000 0.00009 -0.00122 -0.00112 -0.00895 D96 3.13762 0.00004 -0.00049 0.00171 0.00123 3.13885 D97 3.13745 -0.00001 -0.00064 0.00147 0.00082 3.13828 D98 -0.00028 0.00004 -0.00123 0.00440 0.00317 0.00289 Item Value Threshold Converged? Maximum Force 0.033485 0.000450 NO RMS Force 0.006161 0.000300 NO Maximum Displacement 0.875693 0.001800 NO RMS Displacement 0.135916 0.001200 NO Predicted change in Energy=-1.670814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583885 -0.271853 -0.153785 2 8 0 0.288238 -0.101315 1.216488 3 6 0 1.359435 -0.085784 1.944059 4 6 0 1.140849 0.035249 3.444219 5 6 0 2.362695 0.015541 4.161365 6 6 0 2.347023 0.065031 5.560103 7 6 0 1.151506 0.084960 6.261521 8 6 0 -0.074660 0.129946 5.580951 9 6 0 -0.085456 0.173819 4.169323 10 6 0 -1.477301 0.540601 3.670192 11 8 0 -1.826027 0.067432 2.513559 12 6 0 -3.147131 0.427985 2.172826 13 1 0 -3.320850 -0.017957 1.194675 14 1 0 -3.851855 0.036400 2.913738 15 1 0 -3.244207 1.517686 2.130959 16 8 0 -2.248439 1.138423 4.379792 17 6 0 -1.316950 0.032246 6.416331 18 6 0 -1.562195 0.905033 7.478121 19 6 0 -2.649944 0.699900 8.328800 20 6 0 -3.490790 -0.388956 8.142004 21 6 0 -3.252582 -1.276069 7.089068 22 6 0 -2.179786 -1.067240 6.235030 23 1 0 -2.000791 -1.741059 5.402894 24 1 0 -3.908430 -2.129946 6.940822 25 1 0 -4.329649 -0.551710 8.812380 26 1 0 -2.832107 1.394483 9.144651 27 1 0 -0.900486 1.753938 7.629276 28 1 0 1.143651 0.055004 7.345274 29 1 0 3.296051 0.056885 6.086590 30 6 0 3.744871 -0.021896 3.570999 31 6 0 4.473168 -1.216636 3.534643 32 6 0 5.799501 -1.225166 3.114157 33 6 0 6.425534 -0.038077 2.737259 34 6 0 5.712161 1.157675 2.786455 35 6 0 4.384278 1.167072 3.204903 36 1 0 3.834118 2.103638 3.243455 37 1 0 6.191292 2.091181 2.502937 38 1 0 7.461820 -0.044114 2.411284 39 1 0 6.346193 -2.164157 3.085654 40 1 0 3.991748 -2.145045 3.830033 41 8 0 2.448103 -0.221166 1.444980 42 1 0 -0.381158 -0.270430 -0.658357 43 1 0 1.215369 0.548421 -0.510087 44 1 0 1.107968 -1.219974 -0.312043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412140 0.000000 3 C 2.244337 1.295015 0.000000 4 C 3.653786 2.389222 1.520825 0.000000 5 C 4.676247 3.604072 2.435825 1.416896 0.000000 6 C 5.989213 4.809705 3.751513 2.435715 1.399701 7 C 6.450245 5.121747 4.325837 2.817761 2.425377 8 C 5.786392 4.385626 3.915374 2.460093 2.822944 9 C 4.397261 2.989077 2.665878 1.431364 2.453276 10 C 4.419431 3.090283 3.379196 2.676033 3.906726 11 O 3.610750 2.486159 3.239595 3.109585 4.501483 12 C 4.452345 3.605066 4.541523 4.489705 5.872187 13 H 4.138812 3.610116 4.740385 4.997003 6.411323 14 H 5.401898 4.476605 5.302145 5.020807 6.338583 15 H 4.803831 3.991940 4.878480 4.811547 6.149499 16 O 5.528495 4.240068 4.521972 3.685046 4.750908 17 C 6.846319 5.443605 5.213270 3.856713 4.315662 18 C 8.014781 6.606428 6.335889 4.933086 5.215058 19 C 9.129963 7.736915 7.580062 6.218602 6.554572 20 C 9.243203 7.894717 7.875983 6.610689 7.090303 21 C 8.257472 6.957345 7.011319 5.857193 6.463051 22 C 7.006246 5.675378 5.648165 4.475570 5.109465 23 H 6.302048 5.045237 5.098490 4.106286 4.864880 24 H 8.600399 7.382098 7.542987 6.512260 7.187177 25 H 10.228062 8.900860 8.930655 7.686874 8.169528 26 H 10.045228 8.650418 8.462195 7.080030 7.329433 27 H 8.178217 6.780773 6.388545 4.963430 5.069199 28 H 7.527022 6.190169 5.407357 3.901106 3.409531 29 H 6.812210 5.726244 4.575085 3.409911 2.139943 30 C 4.891659 4.183102 2.888134 2.607732 1.503444 31 C 5.442761 4.912375 3.674795 3.560863 2.522923 32 C 6.228234 5.936178 4.730910 4.837419 3.801004 33 C 6.522090 6.323223 5.128041 5.332267 4.305533 34 C 6.081758 5.785222 4.604568 4.752830 3.796547 35 C 5.272027 4.726536 3.508425 3.443563 2.515480 36 H 5.267657 4.641517 3.550501 3.401799 2.714368 37 H 6.639662 6.427133 5.329011 5.533520 4.660131 38 H 7.344211 7.272626 6.120387 6.405305 5.391421 39 H 6.875970 6.666927 5.521832 5.662293 4.666529 40 H 5.567153 4.972267 3.837516 3.609732 2.726120 41 O 2.456405 2.175222 1.205241 2.402419 2.728017 42 H 1.088991 1.997932 3.136292 4.386465 5.553398 43 H 1.094793 2.064653 2.538859 3.988162 4.839709 44 H 1.094825 2.063919 2.537641 3.960577 4.807517 6 7 8 9 10 6 C 0.000000 7 C 1.386235 0.000000 8 C 2.422643 1.403097 0.000000 9 C 2.804115 2.432132 1.412351 0.000000 10 C 4.292248 3.719304 2.405627 1.523447 0.000000 11 O 5.166797 4.786777 3.532717 2.404675 1.297420 12 C 6.464605 5.942506 4.598285 3.663939 2.245689 13 H 7.154624 6.759104 5.458850 4.399214 3.136693 14 H 6.740190 6.020268 4.624929 3.972547 2.542626 15 H 6.717968 6.199721 4.886133 3.992319 2.538876 16 O 4.864522 4.026203 2.680508 2.377656 1.206473 17 C 3.762832 2.473867 1.500230 2.566255 2.797395 18 C 4.434680 3.084933 2.532346 3.696428 3.826271 19 C 5.747907 4.370677 3.808886 4.914734 4.806569 20 C 6.399405 5.031076 4.300953 5.262623 4.991525 21 C 5.957505 4.683292 3.788203 4.545082 4.259181 22 C 4.714824 3.525020 2.508511 3.192740 3.107577 23 H 4.710645 3.742802 2.691161 2.976066 2.912435 24 H 6.771633 5.565089 4.653403 5.253920 4.872293 25 H 7.452224 6.079086 5.386253 6.332262 5.980898 26 H 6.437377 5.088857 4.680013 5.812744 5.703886 27 H 4.204783 2.977736 2.741345 3.890028 4.180819 28 H 2.152915 1.084195 2.145398 3.407563 4.539981 29 H 1.085315 2.151851 3.409209 3.888982 5.371951 30 C 2.432709 3.738432 4.318771 3.881714 5.253315 31 C 3.204006 4.490374 5.165598 4.808040 6.205992 32 C 4.423445 5.764216 6.513614 6.140298 7.508592 33 C 4.961183 6.344363 7.096996 6.669986 7.978724 34 C 4.495681 5.833214 6.507898 6.040916 7.269810 35 C 3.303312 4.578722 5.157845 4.679228 5.913295 36 H 3.425525 4.514442 4.963657 4.465926 5.553049 37 H 5.313186 6.599343 7.251398 6.771313 7.910379 38 H 6.007339 7.393311 8.177752 7.752392 9.046249 39 H 5.204377 6.490719 7.260632 6.928679 8.298461 40 H 3.253106 4.353393 4.977648 4.702749 6.094977 41 O 4.126302 4.997394 4.857352 3.741254 4.576096 42 H 6.798879 7.096483 6.259649 4.857087 4.538242 43 H 6.193668 6.787750 6.240196 4.871278 4.972450 44 H 6.137475 6.701977 6.160218 4.842476 5.063738 11 12 13 14 15 11 O 0.000000 12 C 1.411174 0.000000 13 H 1.995305 1.088955 0.000000 14 H 2.065208 1.094954 1.800027 0.000000 15 H 2.064183 1.094817 1.800195 1.782187 0.000000 16 O 2.192779 2.486578 3.554188 2.436126 2.488503 17 C 3.935992 4.638266 5.593195 4.323646 4.928009 18 C 5.041633 5.557495 6.589877 5.179832 5.638852 19 C 5.907274 6.182002 7.201471 5.586387 6.279742 20 C 5.887199 6.034614 6.959303 5.257951 6.311002 21 C 4.977483 5.204263 6.027551 4.417587 5.691044 22 C 3.906658 4.435421 5.273349 3.878765 4.965706 23 H 3.413128 4.056130 4.735055 3.575149 4.782370 24 H 5.363351 5.464099 6.150119 4.573146 6.072990 25 H 6.806365 6.814824 7.702727 5.947112 7.078275 26 H 6.837005 7.045545 8.089251 6.458216 7.026869 27 H 5.465482 6.048009 7.099427 5.822097 5.981666 28 H 5.671385 6.730835 7.600458 6.677869 6.970066 29 H 6.245186 7.547838 8.229206 7.820484 7.781769 30 C 5.671072 7.046770 7.454619 7.625328 7.300084 31 C 6.509325 7.913804 8.225510 8.441660 8.306908 32 C 7.757590 9.146652 9.398009 9.735522 9.501503 33 C 8.255267 9.600611 9.867724 10.279174 9.812843 34 C 7.621508 8.910446 9.247225 9.630361 8.987536 35 C 6.344687 7.637640 8.050733 8.318477 7.711683 36 H 6.059383 7.258918 7.739007 7.965950 7.189135 37 H 8.268801 9.491119 9.830608 10.259419 9.460227 38 H 9.289080 10.622127 10.851120 11.325113 10.822976 39 H 8.490728 9.883100 10.081354 10.434183 10.317130 40 H 6.361971 7.767266 8.058766 8.192704 8.286224 41 O 4.415126 5.679595 5.777955 6.474029 5.991374 42 H 3.501835 4.019203 3.484144 4.989965 4.378892 43 H 4.315539 5.122884 4.878963 6.136897 5.272799 44 H 4.271975 5.195788 4.830060 6.048469 5.692492 16 17 18 19 20 16 O 0.000000 17 C 2.497757 0.000000 18 C 3.181988 1.396173 0.000000 19 C 3.993517 2.424907 1.396042 0.000000 20 C 4.246241 2.807301 2.415497 1.388352 0.000000 21 C 3.765401 2.431241 2.786750 2.409266 1.397278 22 C 2.882980 1.409335 2.411753 2.779875 2.411504 23 H 3.065858 2.153905 3.391274 3.865308 3.398676 24 H 4.471765 3.415544 3.873578 3.393862 2.155993 25 H 5.180330 3.893381 3.400169 2.149834 1.086084 26 H 4.807298 3.405161 2.151641 1.086849 2.149377 27 H 3.571412 2.146835 1.086898 2.158920 3.400671 28 H 4.634021 2.630211 2.839331 3.971722 4.723338 29 H 5.901208 4.624837 5.124283 6.387162 7.105260 30 C 6.157942 5.806968 6.655055 8.003207 8.566424 31 C 7.172209 6.587056 7.515192 8.797488 9.237828 32 C 8.482790 7.945396 8.819099 10.113926 10.596603 33 C 8.906171 8.572431 9.336437 10.685236 11.299021 34 C 8.118513 7.990682 8.659782 10.042508 10.759567 35 C 6.736031 6.641167 7.327319 8.715094 9.424059 36 H 6.262619 6.394631 6.963422 8.359083 9.157679 37 H 8.698240 8.713642 9.288486 10.679129 11.475751 38 H 9.978103 9.649510 10.392621 11.739605 12.366072 39 H 9.297824 8.639523 9.552817 10.799254 11.201975 40 H 7.072718 6.293792 7.311485 8.511445 8.812793 41 O 5.702553 6.241328 7.331413 8.615418 8.952582 42 H 5.554687 7.142726 8.305350 9.319760 9.334356 43 H 6.021377 7.392858 8.464840 9.648291 9.893699 44 H 6.232241 7.260806 8.504828 9.616236 9.659714 21 22 23 24 25 21 C 0.000000 22 C 1.387041 0.000000 23 H 2.150901 1.085597 0.000000 24 H 1.086840 2.148418 2.481037 0.000000 25 H 2.157446 3.395647 4.296827 2.484146 0.000000 26 H 3.396185 3.866717 4.952116 4.293825 2.478045 27 H 3.873645 3.396995 4.287476 4.960470 4.298245 28 H 4.600463 3.679307 4.109282 5.519159 5.698905 29 H 6.757686 5.592002 5.635298 7.577368 8.121061 30 C 7.931841 6.579617 6.270885 8.623956 9.641092 31 C 8.504392 7.181658 6.758516 9.093261 10.285243 32 C 9.886492 8.569353 8.145491 10.474060 11.641434 33 C 10.683483 9.345861 9.000485 11.350625 12.363045 34 C 10.237295 8.895265 8.645117 10.982851 11.835190 35 C 8.909394 7.567083 7.352381 9.674525 10.503834 36 H 8.742566 7.427720 7.313757 9.567696 10.232834 37 H 11.025322 9.694281 9.497686 11.811737 12.549269 38 H 11.755755 10.422494 10.068285 12.415716 13.426483 39 H 10.438032 9.155004 8.672990 10.955400 12.221661 40 H 7.991042 6.710701 6.208674 8.490587 9.828945 41 O 8.091128 6.713998 6.145553 8.617032 10.016275 42 H 8.323399 7.168595 6.443969 8.581782 10.264724 43 H 9.002139 7.722308 7.109765 9.430961 10.902564 44 H 8.590343 7.327812 6.526594 8.865459 10.642808 26 27 28 29 30 26 H 0.000000 27 H 2.481276 0.000000 28 H 4.564933 2.673112 0.000000 29 H 6.978197 4.782342 2.493415 0.000000 30 C 8.736611 6.418920 4.584476 2.556530 0.000000 31 C 9.573776 7.380141 5.217630 3.085432 1.399694 32 C 10.850533 8.611108 6.420135 4.092221 2.424473 33 C 11.349486 8.989645 7.010047 4.584834 2.807372 34 C 10.653040 8.218001 6.547519 4.235590 2.424279 35 C 9.349253 6.917240 5.374108 3.274275 1.398753 36 H 8.931157 6.463295 5.316054 3.544309 2.152474 37 H 11.225840 8.757077 7.285117 5.036204 3.404530 38 H 12.384374 10.019411 8.017066 5.556231 3.893731 39 H 11.559263 9.407993 7.080642 4.820997 3.404661 40 H 9.345503 7.319171 5.030785 3.228706 2.153093 41 O 9.475013 7.304766 6.049078 4.726614 2.498254 42 H 10.240999 8.547083 8.154083 7.689169 5.913825 43 H 10.502945 8.495843 7.871169 6.934479 4.835173 44 H 10.573015 8.714505 7.762819 6.881903 4.844240 31 32 33 34 35 31 C 0.000000 32 C 1.391416 0.000000 33 C 2.415896 1.393969 0.000000 34 C 2.780691 2.406855 1.393250 0.000000 35 C 2.408048 2.780988 2.416155 1.392286 0.000000 36 H 3.393729 3.867865 3.399797 2.151916 1.086884 37 H 3.867560 3.394885 2.154882 1.086914 2.147565 38 H 3.401291 2.156900 1.086363 2.155541 3.401186 39 H 2.146534 1.086917 2.155897 3.395009 3.867870 40 H 1.086722 2.150959 3.399527 3.867407 3.393374 41 O 3.075475 3.876344 4.186104 3.788778 2.961977 42 H 6.483906 7.303693 7.610207 7.143861 6.300838 43 H 5.485301 6.106965 6.167257 5.608879 4.921977 44 H 5.110928 5.809420 6.242727 6.037591 5.366666 36 37 38 39 40 36 H 0.000000 37 H 2.470788 0.000000 38 H 4.297158 2.486388 0.000000 39 H 4.954745 4.297843 2.488771 0.000000 40 H 4.291879 4.954270 4.297460 2.469388 0.000000 41 O 3.249656 4.525228 5.109056 4.654259 3.431127 42 H 6.215214 7.666034 8.425332 7.928497 6.540805 43 H 4.833800 6.018158 6.921247 6.827356 5.813750 44 H 5.578518 6.687902 7.012175 6.314652 5.131154 41 42 43 44 41 O 0.000000 42 H 3.525786 0.000000 43 H 2.436018 1.800388 0.000000 44 H 2.425017 1.799739 1.782688 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934158 3.774875 0.337002 2 8 0 -1.025708 2.708308 0.160104 3 6 0 -1.627166 1.562079 0.121737 4 6 0 -0.725941 0.343930 -0.007933 5 6 0 -1.465519 -0.864618 -0.013368 6 6 0 -0.791773 -2.090002 -0.073900 7 6 0 0.593361 -2.144833 -0.080561 8 6 0 1.354249 -0.966135 -0.100627 9 6 0 0.698715 0.284451 -0.132921 10 6 0 1.694511 1.385922 -0.473575 11 8 0 1.451940 2.563357 0.014384 12 6 0 2.459966 3.491713 -0.322441 13 1 0 2.147488 4.429671 0.134082 14 1 0 3.426738 3.164746 0.074256 15 1 0 2.536901 3.590281 -1.410095 16 8 0 2.715137 1.132301 -1.064823 17 6 0 2.842589 -1.118776 0.009980 18 6 0 3.568294 -1.926813 -0.867362 19 6 0 4.926475 -2.167345 -0.651909 20 6 0 5.568842 -1.622222 0.451597 21 6 0 4.853372 -0.818885 1.343303 22 6 0 3.506831 -0.568291 1.124419 23 1 0 2.949839 0.071350 1.802019 24 1 0 5.353163 -0.391518 2.208628 25 1 0 6.622971 -1.820432 0.622194 26 1 0 5.478794 -2.790828 -1.350088 27 1 0 3.064655 -2.359581 -1.727832 28 1 0 1.110911 -3.097287 -0.059239 29 1 0 -1.380536 -3.001672 -0.085034 30 6 0 -2.963079 -0.995943 0.006946 31 6 0 -3.634594 -1.324548 1.190259 32 6 0 -5.002526 -1.578944 1.181183 33 6 0 -5.720215 -1.524295 -0.012587 34 6 0 -5.055797 -1.214034 -1.197252 35 6 0 -3.687449 -0.957097 -1.189001 36 1 0 -3.174609 -0.718150 -2.117019 37 1 0 -5.602494 -1.176200 -2.135906 38 1 0 -6.787792 -1.725306 -0.020327 39 1 0 -5.507595 -1.825153 2.111600 40 1 0 -3.080229 -1.371697 2.123759 41 8 0 -2.823857 1.487149 0.243891 42 1 0 -1.321008 4.674669 0.354935 43 1 0 -2.650669 3.803441 -0.490264 44 1 0 -2.480554 3.653613 1.277953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667085 0.1331674 0.1051022 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2236.9953537738 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.77D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001303 0.000483 -0.000779 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.05326089 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004617066 -0.001666813 -0.018502416 2 8 -0.031673579 0.003170007 -0.012217605 3 6 0.006025208 -0.000020841 0.036349590 4 6 0.007002503 0.005638169 -0.002044842 5 6 0.002567312 -0.000829155 0.005622152 6 6 -0.003173447 -0.000799995 0.001089830 7 6 -0.002870617 -0.000985674 -0.003304462 8 6 0.004776415 -0.000077596 0.008171473 9 6 -0.002713714 0.003078383 -0.001395375 10 6 0.027497661 -0.009384070 0.022194433 11 8 -0.002063017 -0.013319382 -0.025398422 12 6 -0.016537161 0.000226465 -0.011148964 13 1 -0.002177434 0.000232507 -0.001654512 14 1 -0.000531540 0.001102012 -0.002074888 15 1 -0.001856173 -0.001504377 -0.000620246 16 8 -0.008526124 0.022345036 0.004058878 17 6 0.003452163 -0.008540230 0.002250247 18 6 0.002878160 0.000390563 0.001112027 19 6 0.002616679 0.003601764 0.001200998 20 6 -0.003411526 -0.002756847 0.000593977 21 6 -0.002517571 -0.000142989 0.001014731 22 6 0.003693324 0.002953255 -0.000389167 23 1 0.000562320 -0.002366251 0.000557020 24 1 0.000173274 -0.000288116 -0.000334455 25 1 -0.000453065 -0.000138241 0.000270629 26 1 0.000070826 0.000277014 -0.000039591 27 1 -0.000567069 0.000425607 0.000424107 28 1 0.000775152 -0.000182747 0.001200551 29 1 -0.000265274 0.000187110 0.000921423 30 6 -0.000017677 -0.000238003 0.001984494 31 6 -0.002424605 -0.000746855 0.002175056 32 6 0.002090954 -0.001452150 -0.000549088 33 6 0.001762904 -0.000836691 -0.000727883 34 6 0.000207536 0.002291977 -0.000264163 35 6 0.000074530 0.002103708 0.001179036 36 1 -0.000021998 0.000066196 0.000015235 37 1 0.000169471 0.000124408 -0.000097205 38 1 0.000306335 -0.000085444 -0.000016418 39 1 0.000258641 -0.000075201 -0.000055842 40 1 -0.000150745 -0.000149103 0.000086433 41 8 0.022259438 -0.001265251 -0.005929091 42 1 -0.000852618 -0.000113934 -0.002158856 43 1 -0.000997441 -0.001914239 -0.001677910 44 1 -0.000801346 0.001666013 -0.001870918 ------------------------------------------------------------------- Cartesian Forces: Max 0.036349590 RMS 0.007329264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052663454 RMS 0.007737623 Search for a local minimum. Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.78D-03 DEPred=-1.67D-02 R= 1.07D-01 Trust test= 1.07D-01 RLast= 5.81D-01 DXMaxT set to 2.52D-01 ITU= 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00237 0.00241 0.00295 0.00369 Eigenvalues --- 0.00369 0.00369 0.00369 0.00711 0.01221 Eigenvalues --- 0.01266 0.01326 0.01332 0.01372 0.01432 Eigenvalues --- 0.01753 0.01764 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 --- 0.01766 0.01768 0.01771 0.01776 0.01805 Eigenvalues --- 0.03445 0.07370 0.09905 0.09924 0.10368 Eigenvalues --- 0.10375 0.15797 0.15932 0.15992 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16064 0.16114 0.21763 Eigenvalues --- 0.21968 0.21998 0.22003 0.22042 0.22545 Eigenvalues --- 0.23151 0.23439 0.23783 0.24636 0.24708 Eigenvalues --- 0.24790 0.24800 0.24928 0.24959 0.25025 Eigenvalues --- 0.25874 0.26579 0.27653 0.28277 0.28432 Eigenvalues --- 0.28543 0.32281 0.32375 0.32408 0.34559 Eigenvalues --- 0.34773 0.34804 0.34807 0.34812 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 0.35117 0.36934 0.38205 Eigenvalues --- 0.38229 0.38386 0.38497 0.40172 0.40910 Eigenvalues --- 0.41363 0.41543 0.41693 0.41744 0.41786 Eigenvalues --- 0.41789 0.41789 0.41790 0.41802 0.41810 Eigenvalues --- 0.55804 0.72197 0.76544 0.87768 1.54443 Eigenvalues --- 4.74076 RFO step: Lambda=-1.39948324D-02 EMin= 1.37875602D-03 Quartic linear search produced a step of -0.44834. Iteration 1 RMS(Cart)= 0.13791751 RMS(Int)= 0.01536496 Iteration 2 RMS(Cart)= 0.03169728 RMS(Int)= 0.00153703 Iteration 3 RMS(Cart)= 0.00146814 RMS(Int)= 0.00086564 Iteration 4 RMS(Cart)= 0.00000403 RMS(Int)= 0.00086564 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66856 0.02222 0.02309 0.00795 0.03104 2.69960 R2 2.05790 0.00176 0.00201 0.00044 0.00245 2.06035 R3 2.06886 -0.00146 -0.00152 -0.00042 -0.00194 2.06692 R4 2.06892 -0.00156 -0.00152 -0.00056 -0.00208 2.06684 R5 2.44722 0.05266 0.04278 0.02515 0.06793 2.51516 R6 2.87394 0.00441 0.01328 -0.00560 0.00768 2.88162 R7 2.27758 0.02270 0.01535 -0.00116 0.01419 2.29177 R8 2.67755 0.00945 0.00882 0.00328 0.01207 2.68962 R9 2.70489 0.00154 0.00632 0.00359 0.00997 2.71486 R10 2.64505 -0.00120 0.00698 -0.01002 -0.00312 2.64194 R11 2.84110 0.00058 0.00312 -0.00461 -0.00149 2.83961 R12 2.61960 -0.00574 -0.00125 -0.00955 -0.01086 2.60874 R13 2.05095 0.00021 0.00062 -0.00054 0.00008 2.05103 R14 2.65147 -0.00542 -0.00249 -0.00934 -0.01181 2.63966 R15 2.04883 0.00120 0.00204 -0.00034 0.00170 2.05053 R16 2.66896 0.01622 0.00152 0.01501 0.01661 2.68557 R17 2.83502 -0.00124 -0.00787 -0.00114 -0.00901 2.82601 R18 2.87890 0.00856 0.01061 0.00873 0.01934 2.89824 R19 2.45177 0.04752 0.04193 0.01682 0.05875 2.51052 R20 2.27990 0.01891 0.01680 -0.00412 0.01268 2.29258 R21 2.66673 0.02351 0.02312 0.01031 0.03344 2.70017 R22 2.05783 0.00174 0.00205 0.00040 0.00244 2.06027 R23 2.06916 -0.00146 -0.00154 -0.00038 -0.00192 2.06725 R24 2.06891 -0.00131 -0.00158 -0.00017 -0.00175 2.06715 R25 2.63839 0.00231 0.00338 -0.00261 0.00078 2.63916 R26 2.66326 -0.00134 -0.00256 -0.00083 -0.00338 2.65988 R27 2.63814 0.00066 0.00423 -0.00455 -0.00033 2.63781 R28 2.05394 0.00005 0.00091 -0.00127 -0.00035 2.05358 R29 2.62361 0.00445 0.00844 -0.00258 0.00584 2.62945 R30 2.05385 0.00014 0.00042 -0.00035 0.00007 2.05392 R31 2.64047 0.00131 0.00563 -0.00454 0.00109 2.64156 R32 2.05240 0.00054 0.00064 -0.00002 0.00062 2.05302 R33 2.62113 0.00365 0.00399 -0.00074 0.00326 2.62439 R34 2.05383 0.00017 0.00056 -0.00043 0.00013 2.05396 R35 2.05148 0.00113 0.00332 -0.00017 0.00315 2.05464 R36 2.64504 0.00107 0.00354 -0.00324 0.00031 2.64534 R37 2.64326 0.00256 0.00474 -0.00248 0.00227 2.64553 R38 2.62940 0.00325 0.00596 -0.00284 0.00312 2.63252 R39 2.05361 0.00022 0.00044 -0.00029 0.00015 2.05376 R40 2.63422 0.00167 0.00398 -0.00297 0.00100 2.63522 R41 2.05398 0.00020 0.00050 -0.00038 0.00012 2.05409 R42 2.63286 0.00272 0.00545 -0.00306 0.00239 2.63525 R43 2.05293 0.00030 0.00060 -0.00032 0.00029 2.05322 R44 2.63104 0.00184 0.00428 -0.00305 0.00122 2.63226 R45 2.05397 0.00021 0.00051 -0.00038 0.00013 2.05410 R46 2.05391 0.00007 0.00039 -0.00050 -0.00011 2.05380 A1 1.83787 0.00115 0.00288 -0.00629 -0.00340 1.83447 A2 1.92419 0.00275 0.00307 0.00658 0.00963 1.93382 A3 1.92311 0.00243 0.00349 0.00537 0.00885 1.93196 A4 1.93840 -0.00209 -0.00380 -0.00157 -0.00536 1.93304 A5 1.93731 -0.00194 -0.00340 -0.00168 -0.00507 1.93224 A6 1.90254 -0.00209 -0.00205 -0.00225 -0.00434 1.89820 A7 1.95351 0.03428 0.03483 0.02291 0.05774 2.01125 A8 2.02223 -0.00663 0.00844 -0.00564 0.00196 2.02419 A9 2.10967 0.00789 -0.00129 0.01149 0.00935 2.11902 A10 2.14985 -0.00112 -0.00656 -0.00273 -0.01012 2.13972 A11 1.95434 0.01929 0.01253 0.00034 0.01282 1.96717 A12 2.25305 -0.01912 -0.00776 0.00204 -0.00577 2.24728 A13 2.07573 -0.00018 -0.00474 -0.00238 -0.00700 2.06873 A14 2.08937 -0.00094 0.00019 0.00456 0.00472 2.09409 A15 2.20729 0.00805 0.00856 0.00213 0.01071 2.21800 A16 1.98622 -0.00712 -0.00867 -0.00663 -0.01529 1.97093 A17 2.11274 0.00240 0.00244 0.00114 0.00351 2.11625 A18 2.06543 -0.00024 0.00233 -0.00208 0.00028 2.06571 A19 2.10456 -0.00216 -0.00474 0.00094 -0.00377 2.10079 A20 2.10447 0.00313 -0.00274 0.00083 -0.00191 2.10257 A21 2.10788 -0.00238 -0.00389 0.00233 -0.00156 2.10632 A22 2.07077 -0.00076 0.00658 -0.00307 0.00351 2.07428 A23 2.08573 0.00002 0.00564 0.00481 0.01036 2.09609 A24 2.03921 -0.01582 0.00071 -0.01435 -0.01393 2.02528 A25 2.15585 0.01569 -0.00636 0.00693 0.00024 2.15609 A26 2.09067 -0.00446 0.00059 -0.00959 -0.00909 2.08157 A27 2.26538 -0.02312 -0.00380 0.00373 -0.00043 2.26495 A28 1.91976 0.02765 0.00471 0.00965 0.01401 1.93378 A29 2.03738 -0.00379 0.00004 0.00974 0.01706 2.05445 A30 2.10662 0.00489 -0.00146 -0.01336 -0.00754 2.09908 A31 2.13324 -0.00016 -0.00744 -0.00379 -0.00393 2.12931 A32 1.95379 0.03071 0.03641 0.01415 0.05056 2.00436 A33 1.83548 0.00223 0.00416 -0.00368 0.00049 1.83596 A34 1.92599 0.00200 0.00238 0.00570 0.00807 1.93406 A35 1.92468 0.00229 0.00262 0.00457 0.00718 1.93186 A36 1.93765 -0.00207 -0.00359 -0.00190 -0.00549 1.93216 A37 1.93810 -0.00227 -0.00357 -0.00191 -0.00548 1.93263 A38 1.90156 -0.00198 -0.00181 -0.00259 -0.00442 1.89714 A39 2.12730 -0.00442 0.00211 0.00596 0.00805 2.13534 A40 2.07846 0.00413 -0.00538 -0.00525 -0.01066 2.06780 A41 2.06915 0.00020 0.00455 0.00043 0.00498 2.07413 A42 2.10415 0.00071 -0.00230 -0.00056 -0.00287 2.10128 A43 2.07953 0.00043 0.00536 -0.00104 0.00432 2.08385 A44 2.09946 -0.00115 -0.00310 0.00158 -0.00152 2.09794 A45 2.10036 -0.00033 -0.00007 0.00085 0.00076 2.10112 A46 2.08760 -0.00005 -0.00139 0.00039 -0.00100 2.08660 A47 2.09521 0.00039 0.00147 -0.00121 0.00026 2.09547 A48 2.08986 -0.00116 -0.00186 0.00076 -0.00111 2.08875 A49 2.09701 0.00067 0.00111 -0.00024 0.00086 2.09787 A50 2.09632 0.00049 0.00075 -0.00051 0.00024 2.09655 A51 2.09469 0.00061 0.00084 -0.00054 0.00032 2.09501 A52 2.09291 0.00015 0.00244 -0.00135 0.00109 2.09400 A53 2.09559 -0.00076 -0.00329 0.00189 -0.00141 2.09418 A54 2.10804 -0.00003 -0.00116 -0.00084 -0.00204 2.10600 A55 2.07361 0.00104 0.00026 -0.00170 -0.00150 2.07210 A56 2.10139 -0.00100 0.00090 0.00222 0.00306 2.10445 A57 2.10576 -0.00107 -0.00322 0.00013 -0.00312 2.10264 A58 2.09655 0.00073 0.00276 -0.00169 0.00104 2.09759 A59 2.07248 0.00024 0.00087 -0.00067 0.00018 2.07266 A60 2.10490 -0.00008 -0.00037 0.00029 -0.00008 2.10482 A61 2.08479 -0.00003 0.00036 -0.00068 -0.00033 2.08446 A62 2.09346 0.00011 0.00002 0.00037 0.00038 2.09384 A63 2.09969 -0.00009 -0.00027 0.00007 -0.00019 2.09950 A64 2.08595 0.00024 0.00051 0.00011 0.00062 2.08657 A65 2.09753 -0.00015 -0.00024 -0.00019 -0.00043 2.09710 A66 2.08447 0.00003 0.00022 -0.00010 0.00012 2.08459 A67 2.09994 -0.00011 -0.00007 -0.00031 -0.00038 2.09956 A68 2.09877 0.00008 -0.00016 0.00041 0.00025 2.09902 A69 2.09988 -0.00009 -0.00001 -0.00016 -0.00017 2.09970 A70 2.09693 -0.00006 -0.00061 0.00047 -0.00014 2.09679 A71 2.08636 0.00015 0.00063 -0.00032 0.00031 2.08667 A72 2.10471 -0.00002 -0.00047 0.00047 0.00000 2.10471 A73 2.08494 0.00002 -0.00005 -0.00006 -0.00011 2.08483 A74 2.09352 0.00000 0.00053 -0.00042 0.00010 2.09362 D1 3.14029 0.00003 0.00045 -0.00030 0.00014 3.14044 D2 -1.05074 -0.00034 -0.00075 -0.00236 -0.00315 -1.05389 D3 1.05000 0.00039 0.00095 0.00252 0.00351 1.05351 D4 -3.09863 -0.00144 -0.01057 -0.03175 -0.04260 -3.14122 D5 -0.01280 0.00118 0.00750 0.02869 0.03646 0.02366 D6 3.11965 0.00270 0.00700 0.05085 0.05769 -3.10584 D7 -0.03497 0.00253 0.01436 0.05091 0.06514 0.03018 D8 0.03525 -0.00029 -0.01159 -0.01163 -0.02309 0.01216 D9 -3.11937 -0.00047 -0.00422 -0.01158 -0.01564 -3.13501 D10 -3.09870 0.00008 0.00320 0.01670 0.01980 -3.07889 D11 0.07088 0.00029 -0.00118 0.01390 0.01263 0.08351 D12 0.05445 0.00041 -0.00334 0.01662 0.01320 0.06765 D13 -3.05916 0.00062 -0.00772 0.01382 0.00603 -3.05313 D14 3.02582 0.00019 0.00507 -0.00803 -0.00295 3.02288 D15 -0.25999 0.00318 0.02219 0.02943 0.05149 -0.20851 D16 -0.12957 0.00012 0.01284 -0.00795 0.00500 -0.12457 D17 2.86780 0.00311 0.02996 0.02951 0.05943 2.92723 D18 0.04073 -0.00007 -0.00547 -0.00440 -0.00997 0.03077 D19 -3.13299 -0.00008 -0.00451 -0.00462 -0.00915 3.14105 D20 -3.12546 -0.00004 -0.00147 -0.00182 -0.00340 -3.12885 D21 -0.01599 -0.00004 -0.00050 -0.00204 -0.00258 -0.01857 D22 -1.78107 -0.00019 0.00056 -0.00750 -0.00695 -1.78802 D23 1.50116 0.00058 -0.00298 0.01104 0.00803 1.50920 D24 1.38709 -0.00006 -0.00366 -0.01031 -0.01395 1.37314 D25 -1.61386 0.00071 -0.00720 0.00824 0.00104 -1.61282 D26 -0.06138 -0.00002 0.00482 -0.01561 -0.01074 -0.07212 D27 3.06823 -0.00034 0.00082 -0.00632 -0.00542 3.06282 D28 3.11306 -0.00006 0.00372 -0.01533 -0.01165 3.10141 D29 -0.04051 -0.00038 -0.00029 -0.00604 -0.00633 -0.04684 D30 -0.01531 -0.00009 0.00460 0.02288 0.02761 0.01229 D31 3.05447 -0.00108 0.00420 -0.01572 -0.01137 3.04310 D32 3.13801 0.00024 0.00864 0.01375 0.02242 -3.12276 D33 -0.07540 -0.00076 0.00824 -0.02485 -0.01656 -0.09196 D34 0.11048 -0.00001 -0.01314 -0.01108 -0.02429 0.08619 D35 -2.91333 0.00102 -0.02667 -0.04155 -0.06828 -2.98161 D36 -2.95424 0.00248 -0.01305 0.03116 0.01830 -2.93594 D37 0.30513 0.00351 -0.02659 0.00069 -0.02569 0.27945 D38 0.96116 0.00169 -0.00375 -0.07505 -0.07893 0.88223 D39 -2.04050 0.00245 -0.01599 -0.08469 -0.10083 -2.14133 D40 -2.25540 -0.00013 -0.00362 -0.11550 -0.11897 -2.37437 D41 1.02612 0.00062 -0.01586 -0.12513 -0.14087 0.88525 D42 0.65408 0.00266 -0.14775 0.36122 0.21360 0.86769 D43 -2.60189 0.01152 0.01050 0.29002 0.30002 -2.30187 D44 -2.62064 0.00372 -0.13209 0.39455 0.26296 -2.35768 D45 0.40657 0.01259 0.02615 0.32335 0.34938 0.75595 D46 3.10402 0.00413 0.07676 -0.04880 0.02839 3.13241 D47 0.07869 -0.00524 -0.08320 0.02424 -0.05940 0.01929 D48 3.13848 -0.00019 0.00021 -0.00542 -0.00522 3.13326 D49 -1.05388 -0.00029 -0.00037 -0.00683 -0.00722 -1.06110 D50 1.04781 0.00001 0.00063 -0.00341 -0.00276 1.04505 D51 -3.01716 -0.00036 -0.00884 -0.00012 -0.00900 -3.02616 D52 0.13500 0.00021 -0.00528 0.00177 -0.00355 0.13144 D53 -0.01477 -0.00081 0.00272 0.00903 0.01176 -0.00301 D54 3.13738 -0.00024 0.00629 0.01091 0.01721 -3.12859 D55 3.01054 -0.00018 0.00830 0.00533 0.01356 3.02410 D56 -0.14930 0.00037 0.00843 -0.01465 -0.00626 -0.15555 D57 0.00418 0.00094 -0.00340 -0.00445 -0.00786 -0.00368 D58 3.12753 0.00149 -0.00327 -0.02443 -0.02767 3.09985 D59 0.01803 0.00018 -0.00141 -0.00475 -0.00616 0.01187 D60 -3.13110 0.00039 0.00018 -0.00018 0.00001 -3.13109 D61 -3.13425 -0.00039 -0.00493 -0.00667 -0.01162 3.13732 D62 -0.00019 -0.00018 -0.00333 -0.00210 -0.00545 -0.00563 D63 -0.01031 0.00033 0.00066 -0.00429 -0.00362 -0.01393 D64 3.12969 0.00004 0.00313 0.00038 0.00351 3.13320 D65 3.13885 0.00012 -0.00094 -0.00888 -0.00982 3.12903 D66 -0.00434 -0.00016 0.00154 -0.00422 -0.00268 -0.00702 D67 -0.00028 -0.00018 -0.00133 0.00882 0.00750 0.00723 D68 3.14052 -0.00056 0.00270 0.00640 0.00908 -3.13359 D69 -3.14027 0.00010 -0.00380 0.00416 0.00037 -3.13990 D70 0.00052 -0.00028 0.00022 0.00173 0.00194 0.00247 D71 0.00330 -0.00046 0.00273 -0.00444 -0.00173 0.00157 D72 -3.11976 -0.00104 0.00261 0.01590 0.01851 -3.10125 D73 -3.13749 -0.00008 -0.00127 -0.00201 -0.00330 -3.14080 D74 0.02263 -0.00066 -0.00139 0.01833 0.01693 0.03956 D75 -3.02716 0.00023 -0.00514 0.01362 0.00845 -3.01871 D76 0.12389 0.00038 -0.00606 0.01681 0.01073 0.13462 D77 -0.02430 -0.00049 -0.00150 -0.00476 -0.00625 -0.03055 D78 3.12675 -0.00035 -0.00242 -0.00157 -0.00398 3.12277 D79 3.02602 -0.00040 0.00432 -0.01369 -0.00940 3.01662 D80 -0.12175 -0.00048 0.00537 -0.01611 -0.01076 -0.13251 D81 0.02241 0.00047 0.00116 0.00444 0.00560 0.02801 D82 -3.12536 0.00039 0.00221 0.00202 0.00424 -3.12113 D83 0.01274 0.00020 0.00018 0.00266 0.00283 0.01557 D84 -3.13352 0.00015 0.00025 0.00185 0.00209 -3.13143 D85 -3.13836 0.00005 0.00111 -0.00056 0.00054 -3.13782 D86 -0.00144 0.00000 0.00118 -0.00137 -0.00020 -0.00163 D87 0.00114 0.00013 0.00147 -0.00013 0.00135 0.00249 D88 3.13892 -0.00006 0.00035 -0.00120 -0.00085 3.13808 D89 -3.13575 0.00018 0.00140 0.00069 0.00209 -3.13366 D90 0.00203 -0.00001 0.00028 -0.00038 -0.00011 0.00193 D91 -0.00303 -0.00016 -0.00181 -0.00019 -0.00200 -0.00503 D92 3.13290 -0.00016 -0.00093 -0.00093 -0.00187 3.13103 D93 -3.14081 0.00003 -0.00069 0.00088 0.00019 -3.14062 D94 -0.00489 0.00002 0.00019 0.00014 0.00033 -0.00456 D95 -0.00895 -0.00014 0.00050 -0.00201 -0.00151 -0.01046 D96 3.13885 -0.00006 -0.00055 0.00042 -0.00014 3.13871 D97 3.13828 -0.00013 -0.00037 -0.00128 -0.00164 3.13663 D98 0.00289 -0.00005 -0.00142 0.00115 -0.00027 0.00262 Item Value Threshold Converged? Maximum Force 0.052663 0.000450 NO RMS Force 0.007738 0.000300 NO Maximum Displacement 0.958811 0.001800 NO RMS Displacement 0.158408 0.001200 NO Predicted change in Energy=-1.510667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482698 -0.144670 -0.230263 2 8 0 0.270082 -0.012077 1.176157 3 6 0 1.368741 -0.076222 1.924688 4 6 0 1.161144 0.062884 3.428962 5 6 0 2.383345 0.030854 4.157617 6 6 0 2.364909 0.070621 5.554982 7 6 0 1.175486 0.104740 6.254878 8 6 0 -0.043087 0.187010 5.577022 9 6 0 -0.067494 0.221239 4.156502 10 6 0 -1.477518 0.538953 3.643595 11 8 0 -1.946734 -0.188352 2.635727 12 6 0 -3.269283 0.151484 2.214965 13 1 0 -3.489107 -0.525338 1.388993 14 1 0 -3.984707 0.011475 3.030606 15 1 0 -3.313908 1.193249 1.884314 16 8 0 -2.138916 1.408117 4.171720 17 6 0 -1.272630 0.085789 6.422232 18 6 0 -1.459773 0.865787 7.565485 19 6 0 -2.555952 0.643325 8.400560 20 6 0 -3.467392 -0.367481 8.111308 21 6 0 -3.290810 -1.152262 6.968095 22 6 0 -2.205283 -0.927550 6.131550 23 1 0 -2.079716 -1.507565 5.220526 24 1 0 -4.003919 -1.938264 6.733468 25 1 0 -4.315205 -0.543058 8.767565 26 1 0 -2.693672 1.264907 9.281463 27 1 0 -0.751939 1.658624 7.792024 28 1 0 1.169603 0.062025 7.339117 29 1 0 3.312255 0.044278 6.083983 30 6 0 3.774479 -0.019538 3.591768 31 6 0 4.491773 -1.221565 3.577077 32 6 0 5.829696 -1.244219 3.189663 33 6 0 6.477513 -0.063315 2.828514 34 6 0 5.775503 1.141166 2.861303 35 6 0 4.436847 1.164246 3.245660 36 1 0 3.895902 2.106522 3.271777 37 1 0 6.272012 2.069740 2.591563 38 1 0 7.521926 -0.080456 2.529478 39 1 0 6.367788 -2.188559 3.175421 40 1 0 3.993065 -2.144545 3.860862 41 8 0 2.466010 -0.212100 1.426385 42 1 0 -0.509548 -0.070121 -0.675933 43 1 0 1.134990 0.651099 -0.601190 44 1 0 0.939483 -1.110877 -0.462684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428567 0.000000 3 C 2.331002 1.330964 0.000000 4 C 3.727370 2.423786 1.524889 0.000000 5 C 4.785055 3.654699 2.454966 1.423286 0.000000 6 C 6.087538 4.854816 3.767352 2.443168 1.398052 7 C 6.526807 5.160117 4.338276 2.826262 2.421340 8 C 5.840464 4.416483 3.924550 2.465713 2.815434 9 C 4.436249 3.008463 2.670626 1.436642 2.458223 10 C 4.395061 3.073433 3.381460 2.689841 3.927932 11 O 3.757386 2.660017 3.392717 3.217335 4.594974 12 C 4.488230 3.692286 4.652674 4.594596 5.978349 13 H 4.306058 3.800032 4.907888 5.111977 6.516159 14 H 5.533114 4.641419 5.467189 5.161502 6.467041 15 H 4.547052 3.846984 4.851845 4.867212 6.243218 16 O 5.353640 4.098002 4.422225 3.640293 4.727356 17 C 6.884037 5.469080 5.218332 3.857907 4.300890 18 C 8.097400 6.677316 6.380161 4.962326 5.203867 19 C 9.183977 7.785116 7.606437 6.234622 6.540210 20 C 9.232262 7.886149 7.857944 6.597948 7.072586 21 C 8.189686 6.893948 6.950196 5.815663 6.441629 22 C 6.950597 5.614396 5.585347 4.429195 5.086302 23 H 6.175317 4.910698 4.980276 4.022335 4.838949 24 H 8.475864 7.270557 7.446949 6.449979 7.163071 25 H 10.204876 8.884609 8.907870 7.671913 8.151783 26 H 10.126656 8.724134 8.510227 7.110291 7.317977 27 H 8.314643 6.899672 6.475539 5.024200 5.068388 28 H 7.603293 6.228700 5.419853 3.910164 3.405302 29 H 6.921834 5.774491 4.592548 3.417128 2.138677 30 C 5.045730 4.256292 2.927446 2.619698 1.502656 31 C 5.632781 5.004993 3.714233 3.572792 2.520129 32 C 6.441683 6.040007 4.781684 4.853985 3.800011 33 C 6.730567 6.423792 5.188122 5.351658 4.305530 34 C 6.262981 5.871912 4.666780 4.772551 3.797362 35 C 5.424997 4.798803 3.563285 3.460756 2.516567 36 H 5.383503 4.693256 3.600772 3.417611 2.716788 37 H 6.810467 6.508494 5.393694 5.554249 4.661685 38 H 7.561152 7.377357 6.182837 6.425665 5.391497 39 H 7.100031 6.776145 5.569270 5.678242 4.665436 40 H 5.749737 5.061191 3.861839 3.616498 2.722430 41 O 2.585064 2.219172 1.212752 2.405952 2.743262 42 H 1.090290 2.010331 3.207996 4.433854 5.634025 43 H 1.093764 2.084905 2.638882 4.072935 4.958764 44 H 1.093722 2.083569 2.637105 4.070842 4.973477 6 7 8 9 10 6 C 0.000000 7 C 1.380487 0.000000 8 C 2.410908 1.396846 0.000000 9 C 2.809806 2.441670 1.421142 0.000000 10 C 4.317057 3.747769 2.433022 1.533683 0.000000 11 O 5.213385 4.788780 3.523632 2.451951 1.328508 12 C 6.550295 6.006584 4.659724 3.745115 2.324120 13 H 7.209725 6.769953 5.470108 4.463622 3.203504 14 H 6.833271 6.085410 4.695893 4.081201 2.634385 15 H 6.854419 6.359351 5.034569 4.080055 2.625929 16 O 4.897626 4.125967 2.803297 2.387405 1.213182 17 C 3.739524 2.453903 1.495460 2.569870 2.822793 18 C 4.393472 3.039979 2.534111 3.738321 3.935525 19 C 5.713158 4.337933 3.807241 4.937876 4.878794 20 C 6.382982 5.022514 4.296036 5.248466 4.974101 21 C 5.956465 4.694308 3.778417 4.492363 4.147353 22 C 4.713325 3.537010 2.494963 3.129006 2.978287 23 H 4.728342 3.777003 2.673300 2.858312 2.652845 24 H 6.781328 5.588305 4.641374 5.176839 4.697513 25 H 7.437823 6.072967 5.381780 6.315782 5.956365 26 H 6.395484 5.047434 4.680849 5.852459 5.813054 27 H 4.152210 2.914162 2.752154 3.968824 4.357705 28 H 2.147549 1.085096 2.142712 3.418303 4.570732 29 H 1.085358 2.144444 3.396425 3.894766 5.398345 30 C 2.418517 3.723219 4.307865 3.890713 5.281862 31 C 3.178900 4.464018 5.152555 4.817087 6.223848 32 C 4.396395 5.733838 6.499037 6.152983 7.535326 33 C 4.936100 6.315038 7.080620 6.684432 8.019327 34 C 4.475950 5.809534 6.491652 6.055115 7.319902 35 C 3.289667 4.562282 5.143933 4.691266 5.960626 36 H 3.420798 4.506294 4.951193 4.477224 5.609739 37 H 5.295638 6.576904 7.234508 6.786407 7.969021 38 H 5.980914 7.361399 8.160177 7.767723 9.089275 39 H 5.175833 6.457730 7.246402 6.941362 8.319095 40 H 3.229226 4.327741 4.967080 4.708766 6.097183 41 O 4.139501 5.008012 4.866482 3.749662 4.586013 42 H 6.863426 7.134848 6.275600 4.861351 4.468362 43 H 6.304610 6.877922 6.306627 4.926092 4.985576 44 H 6.296037 6.830744 6.255239 4.911763 5.042357 11 12 13 14 15 11 O 0.000000 12 C 1.428868 0.000000 13 H 2.011671 1.090248 0.000000 14 H 2.085472 1.093940 1.796853 0.000000 15 H 2.083893 1.093890 1.797103 1.777792 0.000000 16 O 2.223718 2.585681 3.647579 2.580638 2.580504 17 C 3.855799 4.657471 5.533511 4.343271 5.097645 18 C 5.064667 5.693208 6.648494 5.260253 5.985044 19 C 5.856290 6.245986 7.169284 5.592583 6.583189 20 C 5.685638 5.922452 6.724204 5.121011 6.421440 21 C 4.637356 4.928739 5.617717 4.164084 5.598820 22 C 3.582462 4.199529 4.929688 3.696480 4.875023 23 H 2.905028 3.633305 4.199023 3.276007 4.466311 24 H 4.907717 5.032258 5.552010 4.184859 5.813501 25 H 6.582925 6.671800 7.424694 5.773165 7.169135 26 H 6.843660 7.176798 8.131960 6.504696 7.423452 27 H 5.605913 6.301752 7.297985 5.986233 6.456106 28 H 5.647665 6.780018 7.579746 6.718089 7.150973 29 H 6.292976 7.635276 8.284077 7.910110 7.928644 30 C 5.802998 7.179095 7.607084 7.779513 7.391311 31 C 6.588478 7.998413 8.304631 8.583107 8.344186 32 C 7.867310 9.256859 9.518367 9.895685 9.552523 33 C 8.427380 9.768449 10.080635 10.464439 9.916773 34 C 7.839098 9.121698 9.527746 9.826829 9.141916 35 C 6.553751 7.840437 8.314004 8.502805 7.869455 36 H 6.309311 7.501926 8.062873 8.157903 7.398681 37 H 8.523422 9.739499 10.171531 10.470410 9.651855 38 H 9.469871 10.798282 11.078875 11.517907 10.929495 39 H 8.568744 9.963504 10.154606 10.584672 10.336287 40 H 6.372508 7.792459 8.044555 8.305576 8.272815 41 O 4.575520 5.800658 5.963467 6.650959 5.965917 42 H 3.612005 4.002816 3.653617 5.081518 4.001925 43 H 4.547454 5.251472 5.169827 6.309545 5.124876 44 H 4.333758 5.145588 4.835698 6.140879 5.376685 16 17 18 19 20 16 O 0.000000 17 C 2.750238 0.000000 18 C 3.503284 1.396584 0.000000 19 C 4.317629 2.423127 1.395869 0.000000 20 C 4.520836 2.806316 2.418554 1.391444 0.000000 21 C 3.962590 2.429770 2.789639 2.411660 1.397855 22 C 3.049702 1.407549 2.414128 2.781911 2.413719 23 H 3.099145 2.152733 3.393517 3.868559 3.403242 24 H 4.608586 3.413736 3.876549 3.397117 2.157235 25 H 5.446569 3.892723 3.403429 2.153408 1.086410 26 H 5.141764 3.403657 2.150903 1.086885 2.152346 27 H 3.884979 2.149712 1.086710 2.157686 3.403046 28 H 4.773957 2.608782 2.758784 3.917184 4.720431 29 H 5.935661 4.597533 5.063790 6.337290 7.088244 30 C 6.110874 5.787567 6.631109 7.977357 8.543535 31 C 7.157854 6.559911 7.462261 8.741524 9.199838 32 C 8.455655 7.915900 8.759926 10.051635 10.555904 33 C 8.843764 8.544107 9.289921 10.637224 11.265059 34 C 8.026611 7.966821 8.634488 10.017204 10.736372 35 C 6.645128 6.622070 7.315743 8.703080 9.407322 36 H 6.141392 6.381415 6.975572 8.370889 9.152041 37 H 8.583609 8.690898 9.271995 10.663586 11.457033 38 H 9.911845 9.619012 10.340583 11.685765 12.329003 39 H 9.289387 8.607580 9.480106 10.721697 11.153926 40 H 7.093605 6.265984 7.247052 8.442198 8.768276 41 O 5.600653 6.246972 7.366285 8.636607 8.939665 42 H 5.323511 7.140767 8.348642 9.331640 9.276469 43 H 5.837140 7.446117 8.571666 9.729061 9.905910 44 H 6.107338 7.329906 8.609014 9.687745 9.668843 21 22 23 24 25 21 C 0.000000 22 C 1.388766 0.000000 23 H 2.155687 1.087267 0.000000 24 H 1.086911 2.149172 2.485368 0.000000 25 H 2.158380 3.398261 4.302229 2.486172 0.000000 26 H 3.398668 3.868765 4.955275 4.297595 2.482377 27 H 3.876312 3.399659 4.289563 4.963216 4.300691 28 H 4.637610 3.718512 4.184509 5.579722 5.699974 29 H 6.768591 5.602673 5.676894 7.607806 8.107078 30 C 7.912076 6.559918 6.256091 8.605536 9.618000 31 C 8.489547 7.173726 6.779911 9.091383 10.245213 32 C 9.872620 8.562469 8.170224 10.475698 11.598433 33 C 10.664993 9.329947 9.001875 11.341275 12.328230 34 C 10.213892 8.869446 8.618943 10.959638 11.812830 35 C 8.884785 7.538028 7.314661 9.645564 10.488314 36 H 8.713855 7.389747 7.250328 9.526320 10.229674 37 H 10.999222 9.663322 9.458325 11.781945 12.532313 38 H 11.737348 10.407262 10.073227 12.408468 13.388256 39 H 10.428174 9.155676 8.718173 10.967892 12.169885 40 H 7.980874 6.712423 6.255645 8.499775 9.780994 41 O 8.045833 6.668690 6.061135 8.544283 9.999367 42 H 8.205950 7.067710 6.268963 8.402370 10.192466 43 H 8.951754 7.679801 6.991891 9.322575 10.904321 44 H 8.550648 7.308015 6.447620 8.769630 10.636337 26 27 28 29 30 26 H 0.000000 27 H 2.478663 0.000000 28 H 4.488265 2.539011 0.000000 29 H 6.912668 4.694805 2.483271 0.000000 30 C 8.709730 6.398972 4.564499 2.535519 0.000000 31 C 9.505429 7.318319 5.180479 3.046014 1.399856 32 C 10.772815 8.539681 6.375007 4.046582 2.425995 33 C 11.292270 8.936805 6.966718 4.541863 2.809069 34 C 10.628298 8.196785 6.513808 4.201955 2.425885 35 C 9.342663 6.916455 5.352212 3.251940 1.399953 36 H 8.958076 6.498898 5.306216 3.535817 2.153432 37 H 11.215436 8.749269 7.252914 5.005962 3.406342 38 H 12.319000 9.958697 7.968999 5.511025 3.895579 39 H 11.459504 9.316886 7.030123 4.773005 3.406355 40 H 9.258495 7.241077 4.993911 3.193230 2.153101 41 O 9.513471 7.374020 6.059391 4.740789 2.537332 42 H 10.281169 8.646017 8.190118 7.766321 6.047207 43 H 10.616131 8.661504 7.962203 7.056929 4.999755 44 H 10.667360 8.869682 7.892829 7.058561 5.066242 31 32 33 34 35 31 C 0.000000 32 C 1.393069 0.000000 33 C 2.417655 1.394500 0.000000 34 C 2.782588 2.408489 1.394513 0.000000 35 C 2.409346 2.782780 2.417691 1.392933 0.000000 36 H 3.394766 3.869595 3.401380 2.152511 1.086825 37 H 3.869519 3.396423 2.155991 1.086982 2.148393 38 H 3.403149 2.157273 1.086515 2.156957 3.402927 39 H 2.148450 1.086979 2.156165 3.396549 3.869724 40 H 1.086801 2.152745 3.401433 3.869381 3.394630 41 O 3.122213 3.935582 4.252088 3.852670 3.014678 42 H 6.665368 7.517138 7.816663 7.313079 6.431903 43 H 5.677392 6.324797 6.388724 5.810627 5.095472 44 H 5.380584 6.105047 6.526802 6.285513 5.582074 36 37 38 39 40 36 H 0.000000 37 H 2.471830 0.000000 38 H 4.299062 2.487867 0.000000 39 H 4.956534 4.299206 2.488649 0.000000 40 H 4.292789 4.956301 4.299524 2.472059 0.000000 41 O 3.290299 4.588037 5.176527 4.710562 3.463079 42 H 6.303188 7.825924 8.647505 8.162014 6.720065 43 H 4.974008 6.212504 7.150469 7.050434 5.991171 44 H 5.747893 6.919582 7.303654 6.622968 5.393133 41 42 43 44 41 O 0.000000 42 H 3.646073 0.000000 43 H 2.574449 1.797290 0.000000 44 H 2.589724 1.796758 1.778192 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791316 3.934077 0.168281 2 8 0 -0.962636 2.777141 0.043410 3 6 0 -1.602869 1.611687 0.100715 4 6 0 -0.734215 0.365269 -0.030311 5 6 0 -1.493243 -0.838493 -0.006317 6 6 0 -0.842638 -2.075472 -0.040158 7 6 0 0.535123 -2.159730 -0.060651 8 6 0 1.314455 -1.002866 -0.134706 9 6 0 0.692263 0.274214 -0.174566 10 6 0 1.719360 1.371010 -0.481645 11 8 0 1.673178 2.481756 0.245708 12 6 0 2.664330 3.456763 -0.083902 13 1 0 2.478897 4.292305 0.591468 14 1 0 3.670446 3.054285 0.065921 15 1 0 2.564462 3.772127 -1.126575 16 8 0 2.556932 1.200694 -1.342618 17 6 0 2.792536 -1.198489 -0.018904 18 6 0 3.485574 -2.132165 -0.792463 19 6 0 4.839006 -2.379299 -0.556673 20 6 0 5.510042 -1.708536 0.461122 21 6 0 4.826386 -0.770108 1.239559 22 6 0 3.481803 -0.516831 1.001609 23 1 0 2.950951 0.237892 1.576707 24 1 0 5.347680 -0.237890 2.030996 25 1 0 6.561497 -1.908935 0.647050 26 1 0 5.367440 -3.101647 -1.173350 27 1 0 2.965382 -2.654780 -1.590719 28 1 0 1.031703 -3.123374 -0.013417 29 1 0 -1.447219 -2.976630 -0.020191 30 6 0 -2.990127 -0.965198 0.029179 31 6 0 -3.647944 -1.277959 1.224609 32 6 0 -5.016204 -1.539543 1.233584 33 6 0 -5.745611 -1.511011 0.045400 34 6 0 -5.093182 -1.221311 -1.152548 35 6 0 -3.725652 -0.956671 -1.161954 36 1 0 -3.222386 -0.734190 -2.099191 37 1 0 -5.648791 -1.205723 -2.086670 38 1 0 -6.812163 -1.718229 0.051877 39 1 0 -5.511562 -1.771314 2.172960 40 1 0 -3.083950 -1.305064 2.153216 41 8 0 -2.808081 1.558037 0.224624 42 1 0 -1.108448 4.781354 0.100859 43 1 0 -2.532965 3.969130 -0.634868 44 1 0 -2.313388 3.933622 1.129358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3549541 0.1338512 0.1044256 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2223.8925376103 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.81D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999939 0.005778 -0.001503 0.009314 Ang= 1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.06879959 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344432 -0.000175487 -0.004088049 2 8 -0.012099920 0.002155540 0.003373805 3 6 -0.000260543 0.007110061 0.009314807 4 6 0.001719777 0.002480633 -0.000902699 5 6 0.000745881 -0.000386991 0.002344595 6 6 0.000687160 -0.000485854 -0.000043418 7 6 -0.001723772 0.001713197 -0.000616298 8 6 -0.001276811 -0.000313112 0.001621240 9 6 -0.002539716 -0.005745668 -0.000165051 10 6 0.011510199 0.009201181 -0.000365252 11 8 0.004643444 -0.013163432 -0.003456943 12 6 -0.004705030 0.000652515 -0.002471447 13 1 -0.000510563 -0.000000062 -0.000239336 14 1 0.000437863 -0.000023199 -0.000195122 15 1 0.000146823 -0.000516593 0.000132397 16 8 0.001331560 0.006193916 -0.001120987 17 6 -0.000019162 -0.006532319 -0.005181353 18 6 0.001353459 0.000515746 0.000717623 19 6 0.001454458 0.002118020 0.001390297 20 6 -0.001717205 -0.001613699 -0.000326894 21 6 -0.002449186 -0.000179255 0.000998883 22 6 0.000320257 0.003535817 -0.000349610 23 1 0.000265543 -0.002830088 0.002420221 24 1 0.000124876 -0.000199751 -0.000107395 25 1 -0.000126060 -0.000037615 0.000145544 26 1 -0.000012574 0.000095283 -0.000037999 27 1 -0.000250153 0.000172150 0.000396872 28 1 0.000588191 -0.000259660 0.000392020 29 1 -0.000086833 -0.000145896 0.000424926 30 6 0.000198148 0.000108940 0.000102541 31 6 -0.001508158 -0.000641095 0.000720146 32 6 0.001209212 -0.000924515 -0.000266029 33 6 0.001006635 -0.000450939 -0.000314608 34 6 0.000304990 0.001299404 -0.000266269 35 6 -0.000419350 0.001180171 0.000099890 36 1 -0.000030232 0.000055250 0.000041184 37 1 0.000116161 0.000065118 -0.000044884 38 1 0.000176863 -0.000038786 -0.000014783 39 1 0.000149683 -0.000053232 -0.000026968 40 1 -0.000050610 -0.000082019 0.000046764 41 8 0.002004863 -0.003878744 -0.003689276 42 1 0.000047104 -0.000096595 -0.000648179 43 1 -0.000231954 -0.000193782 0.000165996 44 1 -0.000180884 0.000315450 0.000089098 ------------------------------------------------------------------- Cartesian Forces: Max 0.013163432 RMS 0.002811861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029751999 RMS 0.004506274 Search for a local minimum. Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.55D-02 DEPred=-1.51D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 4.2426D-01 1.9729D+00 Trust test= 1.03D+00 RLast= 6.58D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00234 0.00241 0.00288 0.00369 Eigenvalues --- 0.00369 0.00369 0.00369 0.00743 0.01260 Eigenvalues --- 0.01271 0.01316 0.01332 0.01369 0.01432 Eigenvalues --- 0.01737 0.01762 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 --- 0.01766 0.01769 0.01770 0.01778 0.01788 Eigenvalues --- 0.03759 0.07300 0.09814 0.09827 0.10343 Eigenvalues --- 0.10353 0.15785 0.15958 0.15992 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16080 0.16125 0.21663 Eigenvalues --- 0.21972 0.21997 0.22007 0.22022 0.22536 Eigenvalues --- 0.23264 0.23452 0.23812 0.24619 0.24700 Eigenvalues --- 0.24764 0.24854 0.24971 0.24982 0.25033 Eigenvalues --- 0.26267 0.27267 0.28231 0.28244 0.28468 Eigenvalues --- 0.29487 0.32134 0.32373 0.32439 0.34655 Eigenvalues --- 0.34774 0.34805 0.34807 0.34812 0.34812 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 0.35706 0.37197 0.38229 Eigenvalues --- 0.38240 0.38420 0.38500 0.40549 0.40926 Eigenvalues --- 0.41411 0.41547 0.41712 0.41757 0.41785 Eigenvalues --- 0.41788 0.41789 0.41790 0.41802 0.41977 Eigenvalues --- 0.50047 0.68763 0.74295 0.84814 1.56901 Eigenvalues --- 4.63292 RFO step: Lambda=-1.27056980D-02 EMin= 1.24414790D-03 Quartic linear search produced a step of 0.39767. Iteration 1 RMS(Cart)= 0.16384650 RMS(Int)= 0.03604884 Iteration 2 RMS(Cart)= 0.07971103 RMS(Int)= 0.00998439 Iteration 3 RMS(Cart)= 0.02234782 RMS(Int)= 0.00055953 Iteration 4 RMS(Cart)= 0.00065784 RMS(Int)= 0.00020333 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00020333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69960 0.00432 0.01234 0.00055 0.01290 2.71250 R2 2.06035 0.00022 0.00098 -0.00136 -0.00039 2.05996 R3 2.06692 -0.00034 -0.00077 0.00032 -0.00045 2.06646 R4 2.06684 -0.00037 -0.00083 0.00022 -0.00061 2.06623 R5 2.51516 0.01129 0.02702 -0.00698 0.02003 2.53519 R6 2.88162 -0.00644 0.00305 -0.02185 -0.01880 2.86282 R7 2.29177 0.00376 0.00564 0.00296 0.00861 2.30038 R8 2.68962 0.00129 0.00480 -0.00267 0.00216 2.69178 R9 2.71486 -0.01399 0.00397 -0.02691 -0.02292 2.69194 R10 2.64194 0.00207 -0.00124 0.01022 0.00898 2.65091 R11 2.83961 0.00102 -0.00059 0.00317 0.00258 2.84219 R12 2.60874 0.00397 -0.00432 0.01533 0.01097 2.61971 R13 2.05103 0.00013 0.00003 0.00060 0.00063 2.05166 R14 2.63966 0.00127 -0.00470 0.00354 -0.00118 2.63848 R15 2.05053 0.00040 0.00068 0.00197 0.00265 2.05318 R16 2.68557 -0.00003 0.00661 -0.02136 -0.01474 2.67083 R17 2.82601 0.00124 -0.00358 -0.00713 -0.01072 2.81529 R18 2.89824 -0.00875 0.00769 -0.02172 -0.01402 2.88422 R19 2.51052 0.01187 0.02336 -0.00163 0.02173 2.53225 R20 2.29258 0.00322 0.00504 0.00565 0.01069 2.30327 R21 2.70017 0.00513 0.01330 0.00321 0.01650 2.71667 R22 2.06027 0.00028 0.00097 -0.00106 -0.00009 2.06018 R23 2.06725 -0.00043 -0.00076 -0.00006 -0.00082 2.06643 R24 2.06715 -0.00054 -0.00070 -0.00031 -0.00101 2.06614 R25 2.63916 0.00244 0.00031 0.00279 0.00310 2.64226 R26 2.65988 0.00074 -0.00134 0.00216 0.00082 2.66071 R27 2.63781 0.00047 -0.00013 0.00353 0.00339 2.64120 R28 2.05358 0.00005 -0.00014 0.00118 0.00104 2.05462 R29 2.62945 0.00200 0.00232 0.00726 0.00957 2.63902 R30 2.05392 0.00003 0.00003 0.00041 0.00044 2.05435 R31 2.64156 0.00003 0.00043 0.00386 0.00429 2.64586 R32 2.05302 0.00019 0.00025 0.00035 0.00060 2.05362 R33 2.62439 0.00288 0.00130 0.00600 0.00730 2.63169 R34 2.05396 0.00009 0.00005 0.00056 0.00062 2.05458 R35 2.05464 -0.00049 0.00125 0.00241 0.00367 2.05830 R36 2.64534 0.00081 0.00012 0.00449 0.00462 2.64996 R37 2.64553 0.00144 0.00090 0.00318 0.00408 2.64961 R38 2.63252 0.00187 0.00124 0.00404 0.00529 2.63781 R39 2.05376 0.00010 0.00006 0.00044 0.00050 2.05425 R40 2.63522 0.00102 0.00040 0.00496 0.00535 2.64057 R41 2.05409 0.00012 0.00005 0.00051 0.00056 2.05465 R42 2.63525 0.00157 0.00095 0.00389 0.00483 2.64008 R43 2.05322 0.00017 0.00011 0.00053 0.00065 2.05386 R44 2.63226 0.00124 0.00049 0.00568 0.00617 2.63843 R45 2.05410 0.00012 0.00005 0.00050 0.00055 2.05465 R46 2.05380 0.00006 -0.00004 0.00063 0.00058 2.05438 A1 1.83447 0.00100 -0.00135 0.01184 0.01049 1.84496 A2 1.93382 -0.00025 0.00383 -0.00674 -0.00293 1.93089 A3 1.93196 -0.00017 0.00352 -0.00706 -0.00356 1.92840 A4 1.93304 -0.00025 -0.00213 0.00071 -0.00142 1.93162 A5 1.93224 -0.00030 -0.00202 0.00013 -0.00188 1.93036 A6 1.89820 -0.00002 -0.00173 0.00119 -0.00057 1.89763 A7 2.01125 0.00244 0.02296 -0.02361 -0.00065 2.01060 A8 2.02419 -0.01443 0.00078 -0.01423 -0.01448 2.00971 A9 2.11902 0.00420 0.00372 -0.00527 -0.00257 2.11645 A10 2.13972 0.01026 -0.00403 0.02156 0.01649 2.15621 A11 1.96717 0.02556 0.00510 0.02525 0.02993 1.99710 A12 2.24728 -0.02975 -0.00229 -0.02922 -0.03182 2.21546 A13 2.06873 0.00419 -0.00278 0.00373 0.00062 2.06935 A14 2.09409 -0.00561 0.00188 -0.00257 -0.00080 2.09329 A15 2.21800 0.00364 0.00426 -0.02133 -0.01716 2.20084 A16 1.97093 0.00195 -0.00608 0.02341 0.01718 1.98812 A17 2.11625 0.00060 0.00140 -0.00342 -0.00212 2.11413 A18 2.06571 0.00013 0.00011 0.00251 0.00260 2.06831 A19 2.10079 -0.00071 -0.00150 0.00141 -0.00011 2.10068 A20 2.10257 0.00124 -0.00076 -0.00927 -0.01013 2.09244 A21 2.10632 -0.00124 -0.00062 0.00477 0.00419 2.11051 A22 2.07428 -0.00001 0.00140 0.00446 0.00590 2.08018 A23 2.09609 -0.00598 0.00412 0.00459 0.00859 2.10467 A24 2.02528 -0.00022 -0.00554 0.04407 0.03846 2.06374 A25 2.15609 0.00620 0.00010 -0.04647 -0.04647 2.10963 A26 2.08157 0.00572 -0.00362 0.01151 0.00772 2.08929 A27 2.26495 -0.02607 -0.00017 0.00756 0.00723 2.27217 A28 1.93378 0.02033 0.00557 -0.01951 -0.01408 1.91970 A29 2.05445 -0.01274 0.00679 -0.00218 0.00403 2.05848 A30 2.09908 0.00479 -0.00300 -0.01413 -0.01770 2.08137 A31 2.12931 0.00795 -0.00156 0.01616 0.01402 2.14333 A32 2.00436 0.00325 0.02011 -0.02017 -0.00006 2.00429 A33 1.83596 0.00085 0.00019 0.00932 0.00951 1.84547 A34 1.93406 -0.00044 0.00321 -0.00868 -0.00548 1.92858 A35 1.93186 -0.00024 0.00286 -0.00480 -0.00196 1.92990 A36 1.93216 -0.00014 -0.00218 0.00162 -0.00056 1.93160 A37 1.93263 -0.00015 -0.00218 0.00075 -0.00143 1.93120 A38 1.89714 0.00012 -0.00176 0.00179 0.00001 1.89714 A39 2.13534 -0.00657 0.00320 0.00620 0.00936 2.14471 A40 2.06780 0.00843 -0.00424 -0.01081 -0.01510 2.05270 A41 2.07413 -0.00188 0.00198 0.00453 0.00650 2.08063 A42 2.10128 0.00159 -0.00114 -0.00285 -0.00399 2.09729 A43 2.08385 -0.00028 0.00172 -0.00028 0.00143 2.08528 A44 2.09794 -0.00131 -0.00060 0.00317 0.00256 2.10051 A45 2.10112 -0.00025 0.00030 0.00012 0.00042 2.10153 A46 2.08660 0.00008 -0.00040 0.00052 0.00012 2.08672 A47 2.09547 0.00017 0.00010 -0.00064 -0.00054 2.09493 A48 2.08875 -0.00055 -0.00044 0.00114 0.00069 2.08944 A49 2.09787 0.00025 0.00034 -0.00070 -0.00037 2.09750 A50 2.09655 0.00029 0.00009 -0.00041 -0.00032 2.09624 A51 2.09501 0.00049 0.00013 -0.00153 -0.00141 2.09360 A52 2.09400 -0.00004 0.00043 0.00027 0.00068 2.09468 A53 2.09418 -0.00045 -0.00056 0.00127 0.00069 2.09487 A54 2.10600 0.00060 -0.00081 -0.00137 -0.00220 2.10381 A55 2.07210 0.00153 -0.00060 0.00072 0.00009 2.07219 A56 2.10445 -0.00209 0.00122 0.00112 0.00230 2.10674 A57 2.10264 -0.00049 -0.00124 0.00321 0.00191 2.10455 A58 2.09759 0.00031 0.00041 -0.00128 -0.00093 2.09666 A59 2.07266 0.00018 0.00007 0.00111 0.00114 2.07379 A60 2.10482 -0.00005 -0.00003 -0.00030 -0.00032 2.10450 A61 2.08446 0.00002 -0.00013 0.00022 0.00009 2.08455 A62 2.09384 0.00003 0.00015 0.00008 0.00023 2.09407 A63 2.09950 -0.00008 -0.00008 -0.00022 -0.00030 2.09920 A64 2.08657 0.00015 0.00025 0.00033 0.00058 2.08715 A65 2.09710 -0.00007 -0.00017 -0.00010 -0.00027 2.09683 A66 2.08459 0.00007 0.00005 0.00045 0.00049 2.08508 A67 2.09956 -0.00008 -0.00015 -0.00028 -0.00043 2.09913 A68 2.09902 0.00001 0.00010 -0.00015 -0.00005 2.09897 A69 2.09970 -0.00005 -0.00007 -0.00027 -0.00034 2.09936 A70 2.09679 -0.00005 -0.00005 0.00007 0.00002 2.09681 A71 2.08667 0.00010 0.00012 0.00019 0.00032 2.08699 A72 2.10471 -0.00007 0.00000 -0.00046 -0.00045 2.10426 A73 2.08483 0.00002 -0.00004 0.00038 0.00033 2.08515 A74 2.09362 0.00005 0.00004 0.00008 0.00012 2.09374 D1 3.14044 -0.00004 0.00006 -0.00347 -0.00342 3.13702 D2 -1.05389 0.00011 -0.00125 0.00082 -0.00045 -1.05434 D3 1.05351 -0.00019 0.00139 -0.00688 -0.00546 1.04805 D4 -3.14122 0.00059 -0.01694 0.03216 0.01480 -3.12642 D5 0.02366 -0.00099 0.01450 -0.06528 -0.05037 -0.02671 D6 -3.10584 0.00174 0.02294 0.09189 0.11456 -2.99128 D7 0.03018 0.00070 0.02590 0.03865 0.06446 0.09464 D8 0.01216 0.00325 -0.00918 0.19019 0.18111 0.19327 D9 -3.13501 0.00221 -0.00622 0.13696 0.13101 -3.00400 D10 -3.07889 -0.00199 0.00787 -0.08048 -0.07342 3.13087 D11 0.08351 -0.00114 0.00502 -0.04876 -0.04471 0.03880 D12 0.06765 -0.00094 0.00525 -0.03310 -0.02770 0.03995 D13 -3.05313 -0.00009 0.00240 -0.00138 0.00101 -3.05213 D14 3.02288 0.00184 -0.00117 0.09643 0.09446 3.11734 D15 -0.20851 0.00277 0.02047 0.08866 0.10851 -0.09999 D16 -0.12457 0.00080 0.00199 0.04058 0.04260 -0.08197 D17 2.92723 0.00173 0.02363 0.03281 0.05665 2.98388 D18 0.03077 -0.00024 -0.00396 0.00001 -0.00417 0.02660 D19 3.14105 0.00039 -0.00364 0.01830 0.01469 -3.12745 D20 -3.12885 -0.00094 -0.00135 -0.02794 -0.02990 3.12443 D21 -0.01857 -0.00031 -0.00102 -0.00964 -0.01105 -0.02962 D22 -1.78802 -0.00043 -0.00277 -0.02419 -0.02700 -1.81503 D23 1.50920 -0.00038 0.00320 -0.04708 -0.04393 1.46527 D24 1.37314 0.00045 -0.00555 0.00586 0.00037 1.37351 D25 -1.61282 0.00050 0.00042 -0.01702 -0.01656 -1.62938 D26 -0.07212 0.00120 -0.00427 0.02558 0.02128 -0.05083 D27 3.06282 0.00046 -0.00215 0.01902 0.01696 3.07977 D28 3.10141 0.00054 -0.00463 0.00690 0.00204 3.10345 D29 -0.04684 -0.00020 -0.00252 0.00034 -0.00229 -0.04913 D30 0.01229 -0.00060 0.01098 -0.01595 -0.00495 0.00734 D31 3.04310 -0.00020 -0.00452 0.00220 -0.00213 3.04096 D32 -3.12276 0.00013 0.00891 -0.00951 -0.00069 -3.12345 D33 -0.09196 0.00053 -0.00659 0.00864 0.00213 -0.08983 D34 0.08619 -0.00042 -0.00966 -0.01690 -0.02672 0.05948 D35 -2.98161 0.00099 -0.02715 -0.01153 -0.03896 -3.02056 D36 -2.93594 -0.00035 0.00728 -0.04277 -0.03535 -2.97129 D37 0.27945 0.00106 -0.01021 -0.03740 -0.04759 0.23186 D38 0.88223 0.00181 -0.03139 0.00788 -0.02350 0.85873 D39 -2.14133 0.00207 -0.04010 0.00840 -0.03163 -2.17296 D40 -2.37437 0.00136 -0.04731 0.03059 -0.01678 -2.39115 D41 0.88525 0.00161 -0.05602 0.03112 -0.02491 0.86034 D42 0.86769 0.00487 0.08494 0.34209 0.42701 1.29470 D43 -2.30187 0.00503 0.11931 0.33617 0.45526 -1.84661 D44 -2.35768 0.00536 0.10457 0.33600 0.44079 -1.91689 D45 0.75595 0.00552 0.13894 0.33009 0.46904 1.22499 D46 3.13241 0.00016 0.01129 0.01292 0.02442 -3.12636 D47 0.01929 0.00006 -0.02362 0.01947 -0.00436 0.01494 D48 3.13326 0.00008 -0.00207 0.00488 0.00281 3.13608 D49 -1.06110 0.00019 -0.00287 0.00774 0.00485 -1.05626 D50 1.04505 -0.00011 -0.00110 0.00103 -0.00006 1.04499 D51 -3.02616 -0.00092 -0.00358 -0.00493 -0.00861 -3.03477 D52 0.13144 -0.00046 -0.00141 -0.00745 -0.00894 0.12250 D53 -0.00301 -0.00051 0.00468 -0.00645 -0.00175 -0.00476 D54 -3.12859 -0.00005 0.00684 -0.00897 -0.00209 -3.13068 D55 3.02410 -0.00003 0.00539 0.00946 0.01477 3.03887 D56 -0.15555 0.00125 -0.00249 0.02360 0.02106 -0.13450 D57 -0.00368 0.00057 -0.00312 0.00981 0.00668 0.00301 D58 3.09985 0.00186 -0.01101 0.02395 0.01297 3.11282 D59 0.01187 0.00009 -0.00245 0.00020 -0.00227 0.00960 D60 -3.13109 0.00025 0.00000 0.00020 0.00020 -3.13089 D61 3.13732 -0.00036 -0.00462 0.00271 -0.00194 3.13538 D62 -0.00563 -0.00020 -0.00217 0.00270 0.00052 -0.00511 D63 -0.01393 0.00028 -0.00144 0.00283 0.00140 -0.01254 D64 3.13320 -0.00006 0.00140 -0.00386 -0.00245 3.13076 D65 3.12903 0.00012 -0.00391 0.00283 -0.00108 3.12794 D66 -0.00702 -0.00022 -0.00107 -0.00385 -0.00492 -0.01195 D67 0.00723 -0.00020 0.00298 0.00049 0.00349 0.01072 D68 -3.13359 -0.00071 0.00361 -0.01081 -0.00720 -3.14079 D69 -3.13990 0.00014 0.00015 0.00717 0.00733 -3.13258 D70 0.00247 -0.00037 0.00077 -0.00413 -0.00336 -0.00090 D71 0.00157 -0.00022 -0.00069 -0.00688 -0.00758 -0.00601 D72 -3.10125 -0.00161 0.00736 -0.02127 -0.01394 -3.11519 D73 -3.14080 0.00028 -0.00131 0.00442 0.00311 -3.13769 D74 0.03956 -0.00111 0.00673 -0.00997 -0.00325 0.03632 D75 -3.01871 -0.00004 0.00336 -0.00994 -0.00659 -3.02530 D76 0.13462 -0.00001 0.00427 -0.01057 -0.00632 0.12830 D77 -0.03055 -0.00007 -0.00249 0.01241 0.00993 -0.02062 D78 3.12277 -0.00004 -0.00158 0.01178 0.01021 3.13298 D79 3.01662 -0.00004 -0.00374 0.01179 0.00804 3.02466 D80 -0.13251 -0.00004 -0.00428 0.01185 0.00756 -0.12496 D81 0.02801 0.00007 0.00223 -0.01089 -0.00866 0.01934 D82 -3.12113 0.00007 0.00169 -0.01084 -0.00915 -3.13027 D83 0.01557 0.00003 0.00113 -0.00508 -0.00396 0.01162 D84 -3.13143 0.00002 0.00083 -0.00353 -0.00269 -3.13412 D85 -3.13782 -0.00000 0.00022 -0.00445 -0.00424 3.14113 D86 -0.00163 -0.00001 -0.00008 -0.00289 -0.00297 -0.00461 D87 0.00249 0.00002 0.00054 -0.00400 -0.00346 -0.00096 D88 3.13808 -0.00002 -0.00034 0.00044 0.00010 3.13818 D89 -3.13366 0.00003 0.00083 -0.00556 -0.00473 -3.13839 D90 0.00193 -0.00001 -0.00004 -0.00113 -0.00117 0.00076 D91 -0.00503 -0.00002 -0.00080 0.00551 0.00472 -0.00031 D92 3.13103 -0.00003 -0.00074 0.00455 0.00381 3.13484 D93 -3.14062 0.00002 0.00008 0.00108 0.00116 -3.13946 D94 -0.00456 0.00001 0.00013 0.00012 0.00025 -0.00431 D95 -0.01046 -0.00002 -0.00060 0.00202 0.00141 -0.00905 D96 3.13871 -0.00002 -0.00006 0.00196 0.00190 3.14061 D97 3.13663 -0.00001 -0.00065 0.00298 0.00232 3.13895 D98 0.00262 -0.00001 -0.00011 0.00292 0.00281 0.00542 Item Value Threshold Converged? Maximum Force 0.029752 0.000450 NO RMS Force 0.004506 0.000300 NO Maximum Displacement 1.407034 0.001800 NO RMS Displacement 0.239729 0.001200 NO Predicted change in Energy=-1.154423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448270 0.181094 -0.187146 2 8 0 0.288079 0.237313 1.238172 3 6 0 1.401858 0.001495 1.947878 4 6 0 1.227066 0.040787 3.452188 5 6 0 2.445025 -0.018590 4.188428 6 6 0 2.418332 0.022870 5.590364 7 6 0 1.219165 0.089820 6.282695 8 6 0 0.015002 0.178377 5.581564 9 6 0 0.004926 0.191661 4.168318 10 6 0 -1.407447 0.466317 3.659160 11 8 0 -2.065872 -0.536640 3.062354 12 6 0 -3.381618 -0.199426 2.591401 13 1 0 -3.773650 -1.107851 2.133563 14 1 0 -4.016267 0.118524 3.423196 15 1 0 -3.331637 0.610846 1.859016 16 8 0 -1.889006 1.576035 3.808136 17 6 0 -1.257057 0.116673 6.354564 18 6 0 -1.493803 0.897093 7.490312 19 6 0 -2.653232 0.703362 8.246395 20 6 0 -3.578881 -0.276926 7.882455 21 6 0 -3.349743 -1.059469 6.744264 22 6 0 -2.196090 -0.866483 5.988447 23 1 0 -2.017291 -1.451380 5.087171 24 1 0 -4.067531 -1.823526 6.456027 25 1 0 -4.474192 -0.431144 8.478787 26 1 0 -2.832269 1.322450 9.121893 27 1 0 -0.776591 1.664453 7.771201 28 1 0 1.199274 0.064256 7.368710 29 1 0 3.361105 -0.010483 6.127759 30 6 0 3.830988 -0.066059 3.606248 31 6 0 4.554156 -1.267274 3.582652 32 6 0 5.887852 -1.285252 3.171100 33 6 0 6.523521 -0.100683 2.789972 34 6 0 5.813118 1.101833 2.823003 35 6 0 4.478635 1.120215 3.233110 36 1 0 3.931062 2.059054 3.257698 37 1 0 6.298812 2.030917 2.534788 38 1 0 7.562909 -0.114281 2.472564 39 1 0 6.431216 -2.226832 3.152417 40 1 0 4.064200 -2.191710 3.877724 41 8 0 2.454984 -0.267749 1.399910 42 1 0 -0.537749 0.388044 -0.603349 43 1 0 1.173524 0.927370 -0.523114 44 1 0 0.795507 -0.809102 -0.494494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435393 0.000000 3 C 2.345190 1.341565 0.000000 4 C 3.724374 2.412921 1.514940 0.000000 5 C 4.813788 3.663593 2.471571 1.424429 0.000000 6 C 6.106210 4.850313 3.781716 2.447699 1.402802 7 C 6.516246 5.131851 4.339564 2.830943 2.429082 8 C 5.784958 4.352367 3.893369 2.454031 2.807959 9 C 4.377982 2.944149 2.630197 1.424511 2.449223 10 C 4.280082 2.964529 3.322159 2.676672 3.918776 11 O 4.170767 3.076967 3.681955 3.365833 4.678099 12 C 4.746910 3.935561 4.830748 4.694531 6.044250 13 H 4.987151 4.371366 5.296321 5.297670 6.639344 14 H 5.742001 4.828648 5.616613 5.243990 6.507894 15 H 4.319625 3.691520 4.773382 4.862606 6.260365 16 O 4.834355 3.624443 4.095060 3.491932 4.633711 17 C 6.760640 5.345976 5.148006 3.821048 4.291369 18 C 7.951583 6.534499 6.317082 4.943970 5.220659 19 C 9.000927 7.614703 7.523808 6.203236 6.555954 20 C 9.030292 7.704824 7.752708 6.544107 7.071069 21 C 8.000522 6.725507 6.834375 5.744172 6.418338 22 C 6.799117 5.473077 5.479490 4.355886 5.049647 23 H 6.046684 4.793872 4.863804 3.927542 4.772095 24 H 8.279052 7.102423 7.319039 6.366434 7.128337 25 H 9.985182 8.692098 8.795903 7.615364 8.151868 26 H 9.935937 8.547933 8.434408 7.089881 7.347605 27 H 8.187547 6.771316 6.436005 5.030389 5.103695 28 H 7.593986 6.200300 5.424979 3.916691 3.416570 29 H 6.956963 5.780394 4.616297 3.422781 2.144824 30 C 5.088585 4.272238 2.942010 2.610662 1.504021 31 C 5.759119 5.095074 3.770841 3.577369 2.524799 32 C 6.558738 6.116525 4.824535 4.853897 3.806895 33 C 6.771359 6.434521 5.191434 5.339567 4.312371 34 C 6.220157 5.812498 4.629881 4.749059 3.803128 35 C 5.368793 4.724410 3.517088 3.433054 2.518944 36 H 5.246286 4.546267 3.513694 3.379766 2.718670 37 H 6.712646 6.405243 5.333214 5.524929 4.667620 38 H 7.601275 7.387184 6.184435 6.413003 5.398711 39 H 7.262674 6.890172 5.631234 5.684640 4.673261 40 H 5.935345 5.208308 3.952533 3.635169 2.727767 41 O 2.597520 2.230857 1.217307 2.411394 2.799645 42 H 1.090085 2.023835 3.228042 4.436501 5.658924 43 H 1.093525 2.088616 2.648619 4.073318 4.970934 44 H 1.093400 2.086767 2.643844 4.060154 5.027482 6 7 8 9 10 6 C 0.000000 7 C 1.386292 0.000000 8 C 2.408372 1.396222 0.000000 9 C 2.806285 2.440357 1.413344 0.000000 10 C 4.308455 3.731459 2.408715 1.526262 0.000000 11 O 5.178027 4.642685 3.344803 2.458003 1.340008 12 C 6.533193 5.905635 4.541017 3.756100 2.341083 13 H 7.181131 6.601358 5.281759 4.484038 3.225580 14 H 6.790422 5.965511 4.573103 4.090300 2.642457 15 H 6.879739 6.367905 5.024379 4.079368 2.638922 16 O 4.913432 4.241817 2.953598 2.373436 1.218839 17 C 3.755167 2.477410 1.489789 2.525449 2.722145 18 C 4.436088 3.077373 2.537000 3.712071 3.856262 19 C 5.765270 4.384976 3.807415 4.894727 4.759296 20 C 6.427295 5.070994 4.291550 5.182476 4.806637 21 C 5.981106 4.733797 3.769038 4.410740 3.952013 22 C 4.716175 3.558801 2.479156 3.045818 2.797122 23 H 4.701209 3.778787 2.651556 2.762831 2.467527 24 H 6.798895 5.624953 4.630268 5.087190 4.487972 25 H 7.487056 6.124422 5.377573 6.247442 5.782661 26 H 6.459831 5.098484 4.685060 5.819473 5.710039 27 H 4.202188 2.945872 2.762165 3.969969 4.329249 28 H 2.156463 1.086498 2.146955 3.418364 4.551638 29 H 1.085692 2.149877 3.395644 3.891556 5.390771 30 C 2.437257 3.742898 4.303878 3.875706 5.265684 31 C 3.202674 4.500456 5.166185 4.813210 6.209018 32 C 4.427368 5.776633 6.514823 6.146913 7.518483 33 C 4.970918 6.353864 7.087430 6.669137 7.998577 34 C 4.510767 5.839353 6.486954 6.031035 7.296547 35 C 3.317478 4.581029 5.130917 4.663786 5.937597 36 H 3.446118 4.514740 4.926745 4.441951 5.585487 37 H 5.331690 6.604353 7.225027 6.757536 7.943464 38 H 6.017155 7.402826 8.168379 7.751921 9.067105 39 H 5.206532 6.506227 7.270047 6.941064 8.303883 40 H 3.247519 4.368465 4.991631 4.716207 6.087019 41 O 4.200679 5.049425 4.861971 3.725309 4.534472 42 H 6.872688 7.112896 6.213102 4.806440 4.351032 43 H 6.304147 6.857303 6.258614 4.890442 4.936131 44 H 6.352262 6.849660 6.205060 4.834083 4.871605 11 12 13 14 15 11 O 0.000000 12 C 1.437601 0.000000 13 H 2.026189 1.090203 0.000000 14 H 2.088897 1.093506 1.796110 0.000000 15 H 2.089715 1.093356 1.795737 1.777009 0.000000 16 O 2.247413 2.619273 3.682298 2.607251 2.609951 17 C 3.452484 4.333021 5.064539 4.025688 4.975745 18 C 4.689314 5.363350 6.157294 4.848755 5.930520 19 C 5.362544 5.772740 6.473217 5.046102 6.423971 20 C 5.058658 5.295297 5.811896 4.498075 6.093528 21 C 3.934227 4.241104 4.630401 3.586282 5.162939 22 C 2.947503 3.659284 4.172180 3.296027 4.530361 23 H 2.222385 3.107675 3.453493 3.037980 4.049848 24 H 4.144845 4.247766 4.391156 3.601701 5.253592 25 H 5.928649 5.992389 6.419545 5.105960 6.797981 26 H 6.384481 6.727943 7.458507 5.943605 7.314721 27 H 5.355399 6.090200 6.960676 5.638311 6.526277 28 H 5.437551 6.623955 7.315093 6.540023 7.154344 29 H 6.255048 7.616156 8.250003 7.858558 7.962475 30 C 5.940557 7.284873 7.815667 7.851560 7.403662 31 C 6.680517 8.068419 8.454445 8.683204 8.287580 32 C 7.989617 9.350837 9.718672 10.006285 9.503459 33 C 8.604761 9.907621 10.367111 10.561068 9.924570 34 C 8.051109 9.289245 9.862259 9.896663 9.208522 35 C 6.753139 7.996049 8.618207 8.555868 7.946567 36 H 6.537507 7.682445 8.405686 8.182487 7.536604 37 H 8.765763 9.934201 10.557809 10.528408 9.758012 38 H 9.656068 10.945502 11.385064 11.620465 10.935875 39 H 8.664027 10.035777 10.316466 10.710926 10.248834 40 H 6.401708 7.814347 8.102392 8.416515 8.162592 41 O 4.824330 5.957368 6.327709 6.791170 5.870919 42 H 4.077692 4.317306 4.494379 5.327832 3.730776 43 H 5.049018 5.631979 5.972821 6.569743 5.105996 44 H 4.573061 5.229036 5.279501 6.273911 4.958687 16 17 18 19 20 16 O 0.000000 17 C 3.002231 0.000000 18 C 3.765046 1.398223 0.000000 19 C 4.587346 2.423332 1.397665 0.000000 20 C 4.784268 2.807177 2.424798 1.396511 0.000000 21 C 4.207195 2.431977 2.798077 2.418491 1.400127 22 C 3.288457 1.407985 2.420538 2.787781 2.418048 23 H 3.289017 2.154770 3.400655 3.876600 3.410501 24 H 4.828490 3.416641 3.885304 3.404530 2.159965 25 H 5.703239 3.893891 3.409401 2.158010 1.086728 26 H 5.402784 3.404894 2.152783 1.087116 2.156766 27 H 4.117180 2.152518 1.087260 2.161316 3.410889 28 H 4.949812 2.657969 2.821537 4.002573 4.817790 29 H 5.954944 4.625476 5.123513 6.416420 7.163334 30 C 5.954457 5.785744 6.660857 8.010498 8.557837 31 C 7.046246 6.585514 7.518784 8.807971 9.252859 32 C 8.310975 7.946670 8.826498 10.132291 10.622270 33 C 8.638208 8.561013 9.346991 10.706626 11.314723 34 C 7.779335 7.964284 8.672761 10.062358 10.756796 35 C 6.409779 6.606718 7.337818 8.727561 9.407017 36 H 5.865959 6.346652 6.978133 8.371256 9.123838 37 H 8.298716 8.680217 9.304173 10.701586 11.467018 38 H 9.694308 9.639245 10.403110 11.763299 12.386802 39 H 9.171578 8.651895 9.559402 10.819512 11.241772 40 H 7.045665 6.307071 7.313200 8.520013 8.838606 41 O 5.298050 6.202872 7.351379 8.597167 8.856128 42 H 4.764285 7.000256 8.165814 9.104540 9.038779 43 H 5.344116 7.339441 8.445741 9.570712 9.730841 44 H 5.604294 7.209692 8.479927 9.517588 9.465292 21 22 23 24 25 21 C 0.000000 22 C 1.392630 0.000000 23 H 2.162170 1.089207 0.000000 24 H 1.087237 2.153336 2.493139 0.000000 25 H 2.160497 3.403096 4.310487 2.489108 0.000000 26 H 3.405060 3.874872 4.963598 4.304635 2.486884 27 H 3.885288 3.405705 4.295553 4.972522 4.308650 28 H 4.727181 3.781521 4.224792 5.668858 5.802233 29 H 6.820259 5.624461 5.664464 7.653726 8.191225 30 C 7.899171 6.530024 6.189880 8.578843 9.635919 31 C 8.515316 7.177347 6.743990 9.104900 10.304481 32 C 9.907151 8.571052 8.135737 10.497150 11.673603 33 C 10.678812 9.319243 8.946897 11.339247 12.386344 34 C 10.198310 8.834122 8.541701 10.926290 11.839200 35 C 8.852272 7.489379 7.228257 9.596341 10.491756 36 H 8.653985 7.318316 7.145140 9.448875 10.203389 37 H 10.971089 9.616966 9.370092 11.734305 12.547928 38 H 11.756988 10.400255 10.020191 12.411955 13.456111 39 H 10.484811 9.182811 8.701831 11.013636 12.268767 40 H 8.029046 6.738146 6.244629 8.538633 9.857663 41 O 7.929931 6.560918 5.915921 8.398093 9.907103 42 H 7.999376 6.911997 6.160726 8.196657 9.932363 43 H 8.787619 7.548021 6.878594 9.151202 10.713378 44 H 8.345382 7.140130 6.283259 8.543298 10.413085 26 27 28 29 30 26 H 0.000000 27 H 2.483374 0.000000 28 H 4.572750 2.574232 0.000000 29 H 7.007099 4.756768 2.493804 0.000000 30 C 8.760667 6.447580 4.593367 2.565521 0.000000 31 C 9.589011 7.386192 5.230912 3.079036 1.402300 32 C 10.874400 8.618381 6.436138 4.092838 2.430325 33 C 11.386366 9.012213 7.024219 4.598894 2.813759 34 C 10.698944 8.259871 6.559541 4.262748 2.430284 35 C 9.389780 6.964759 5.382606 3.302475 1.402114 36 H 8.981872 6.533714 5.323749 3.584004 2.155831 37 H 11.281335 8.809974 7.296564 5.070195 3.411083 38 H 12.423264 10.039258 8.031187 5.570133 3.900615 39 H 11.577746 9.403603 7.099255 4.815646 3.411171 40 H 9.349434 7.311800 5.048185 3.211659 2.155569 41 O 9.492776 7.400665 6.108487 4.820767 2.608063 42 H 10.035849 8.474630 8.165525 7.788947 6.083812 43 H 10.451250 8.552304 7.938924 7.063935 5.010054 44 H 10.496627 8.769931 7.921853 7.146630 5.155806 31 32 33 34 35 31 C 0.000000 32 C 1.395867 0.000000 33 C 2.422327 1.397332 0.000000 34 C 2.788317 2.413489 1.397071 0.000000 35 C 2.414122 2.788550 2.422504 1.396199 0.000000 36 H 3.399749 3.875682 3.406475 2.155775 1.087133 37 H 3.875552 3.401582 2.158549 1.087274 2.151761 38 H 3.407973 2.159847 1.086858 2.159515 3.408102 39 H 2.151559 1.087275 2.158795 3.401554 3.875798 40 H 1.087064 2.155618 3.406443 3.875380 3.399431 41 O 3.189033 3.994623 4.302694 3.895896 3.063042 42 H 6.796335 7.637718 7.849523 7.251406 6.357562 43 H 5.753472 6.384967 6.376198 5.723003 5.007011 44 H 5.564214 6.292478 6.640762 6.311408 5.584149 36 37 38 39 40 36 H 0.000000 37 H 2.475809 0.000000 38 H 4.304663 2.490719 0.000000 39 H 4.962930 4.304349 2.491145 0.000000 40 H 4.297807 4.962615 4.304782 2.475897 0.000000 41 O 3.323280 4.620262 5.221593 4.766519 3.525729 42 H 6.137607 7.699707 8.679529 8.337255 6.921927 43 H 4.814484 6.069362 7.133257 7.148555 6.119807 44 H 5.668947 6.894100 7.421855 6.860841 5.631363 41 42 43 44 41 O 0.000000 42 H 3.660541 0.000000 43 H 2.601628 1.796041 0.000000 44 H 2.575984 1.795155 1.777372 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604244 3.962408 -0.133875 2 8 0 -0.850713 2.742037 -0.190775 3 6 0 -1.557083 1.623626 0.032822 4 6 0 -0.756782 0.337948 -0.007133 5 6 0 -1.544578 -0.847907 0.038954 6 6 0 -0.921877 -2.104175 -0.004478 7 6 0 0.458571 -2.218278 -0.060608 8 6 0 1.249115 -1.069895 -0.136066 9 6 0 0.655295 0.212602 -0.146992 10 6 0 1.717597 1.277263 -0.406776 11 8 0 2.050046 2.092234 0.603630 12 6 0 3.041786 3.081469 0.280268 13 1 0 3.193408 3.657636 1.193276 14 1 0 3.973308 2.601801 -0.032684 15 1 0 2.690805 3.727113 -0.529290 16 8 0 2.225887 1.354310 -1.511888 17 6 0 2.728835 -1.226585 -0.062952 18 6 0 3.434057 -2.148290 -0.842793 19 6 0 4.803604 -2.338487 -0.638751 20 6 0 5.477273 -1.619970 0.351273 21 6 0 4.777872 -0.692822 1.133316 22 6 0 3.413655 -0.500405 0.930076 23 1 0 2.862516 0.235083 1.514606 24 1 0 5.297662 -0.130228 1.904932 25 1 0 6.540126 -1.778157 0.513433 26 1 0 5.344244 -3.050366 -1.257426 27 1 0 2.911680 -2.703973 -1.617694 28 1 0 0.939759 -3.192115 -0.036582 29 1 0 -1.545441 -2.992634 0.018640 30 6 0 -3.046791 -0.913012 0.073569 31 6 0 -3.720841 -1.207061 1.267570 32 6 0 -5.102733 -1.404014 1.272944 33 6 0 -5.830386 -1.323811 0.082723 34 6 0 -5.163843 -1.043735 -1.112721 35 6 0 -3.781853 -0.845138 -1.118488 36 1 0 -3.268361 -0.628400 -2.051874 37 1 0 -5.718344 -0.985024 -2.046127 38 1 0 -6.905911 -1.480307 0.086492 39 1 0 -5.609922 -1.624311 2.209103 40 1 0 -3.159522 -1.270128 2.196360 41 8 0 -2.745539 1.668330 0.292456 42 1 0 -0.888413 4.760702 -0.330346 43 1 0 -2.397286 3.961051 -0.886788 44 1 0 -2.057645 4.086581 0.853309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3733125 0.1324391 0.1054936 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2228.3281531773 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.67D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999901 -0.003267 -0.002472 0.013463 Ang= -1.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.07478487 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414118 -0.000679956 -0.001251513 2 8 -0.010794515 0.005112882 0.005619284 3 6 0.001790109 -0.008500714 0.001063536 4 6 0.003332970 0.007358418 -0.001698412 5 6 0.001309800 0.001197593 0.003342100 6 6 -0.001736826 -0.000870980 -0.002268940 7 6 0.001080233 0.001953893 -0.002524797 8 6 -0.001591283 -0.001014674 0.003751053 9 6 -0.003941611 -0.010086978 0.004080438 10 6 0.008639688 0.026660777 -0.018427028 11 8 0.007327342 -0.005977449 -0.004690934 12 6 -0.002172330 0.001386348 0.000033141 13 1 0.000855747 -0.000504831 0.000167039 14 1 0.000506330 -0.000498976 0.000230733 15 1 0.000846410 -0.000419759 0.000263457 16 8 0.002713452 -0.008695397 -0.002074756 17 6 0.000509687 -0.007621431 -0.001413229 18 6 -0.000999681 -0.000113430 0.000921317 19 6 0.000668154 0.000373214 -0.000258018 20 6 0.000807564 -0.000408435 -0.001695108 21 6 -0.000759793 0.001963811 0.002437433 22 6 -0.001954722 -0.000044796 0.002488672 23 1 -0.001331539 -0.002287570 0.008269547 24 1 0.000297055 -0.000071687 0.000042430 25 1 0.000036164 0.000260927 0.000010806 26 1 -0.000000065 -0.000185902 -0.000122413 27 1 -0.000526228 -0.000150268 0.000378699 28 1 0.000662548 -0.000047649 -0.000445378 29 1 -0.000181099 -0.000565829 -0.000017191 30 6 0.000763559 -0.000106316 0.000157282 31 6 -0.000365094 0.001124439 0.000188835 32 6 -0.000057003 0.001143693 -0.000191004 33 6 -0.001451657 -0.000445621 0.000302493 34 6 -0.000941870 -0.000610190 0.000450403 35 6 0.001210047 -0.000692881 -0.000461987 36 1 0.000202896 -0.000113340 0.000267640 37 1 -0.000032104 -0.000168180 0.000005959 38 1 -0.000095775 -0.000011156 0.000068076 39 1 -0.000041642 0.000174340 -0.000039716 40 1 0.000100991 0.000207677 0.000110200 41 8 -0.004341750 0.001555828 0.001551152 42 1 -0.000350595 0.000302410 0.000669661 43 1 -0.000327335 -0.000075278 0.000423761 44 1 -0.000080346 0.000193422 0.000285274 ------------------------------------------------------------------- Cartesian Forces: Max 0.026660777 RMS 0.003929922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049843234 RMS 0.007329773 Search for a local minimum. Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.99D-03 DEPred=-1.15D-02 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 9.67D-01 DXNew= 7.1352D-01 2.9019D+00 Trust test= 5.18D-01 RLast= 9.67D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00239 0.00285 0.00368 0.00369 Eigenvalues --- 0.00369 0.00369 0.00722 0.00961 0.01131 Eigenvalues --- 0.01278 0.01310 0.01317 0.01362 0.01425 Eigenvalues --- 0.01726 0.01759 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 --- 0.01766 0.01767 0.01771 0.01773 0.02449 Eigenvalues --- 0.04073 0.07268 0.09849 0.09866 0.10299 Eigenvalues --- 0.10303 0.14739 0.15903 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16055 0.16101 0.18257 Eigenvalues --- 0.21960 0.21999 0.22003 0.22013 0.22544 Eigenvalues --- 0.23199 0.23406 0.23826 0.24347 0.24693 Eigenvalues --- 0.24809 0.24906 0.24978 0.25000 0.25065 Eigenvalues --- 0.25330 0.26446 0.27467 0.28376 0.28536 Eigenvalues --- 0.28694 0.32019 0.32374 0.32452 0.34479 Eigenvalues --- 0.34768 0.34797 0.34811 0.34812 0.34812 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 0.34830 0.34979 0.37041 0.38241 Eigenvalues --- 0.38251 0.38452 0.38508 0.39895 0.40978 Eigenvalues --- 0.41196 0.41436 0.41709 0.41748 0.41786 Eigenvalues --- 0.41788 0.41790 0.41791 0.41802 0.41849 Eigenvalues --- 0.47613 0.66915 0.73871 0.83820 1.61381 Eigenvalues --- 3.97633 RFO step: Lambda=-1.15395607D-02 EMin= 2.17893912D-03 Quartic linear search produced a step of -0.19823. Iteration 1 RMS(Cart)= 0.22787562 RMS(Int)= 0.00689656 Iteration 2 RMS(Cart)= 0.02009817 RMS(Int)= 0.00033928 Iteration 3 RMS(Cart)= 0.00012739 RMS(Int)= 0.00033615 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71250 -0.00015 -0.00256 0.03984 0.03729 2.74979 R2 2.05996 0.00012 0.00008 0.00021 0.00028 2.06024 R3 2.06646 -0.00040 0.00009 -0.00316 -0.00307 2.06339 R4 2.06623 -0.00028 0.00012 -0.00335 -0.00322 2.06300 R5 2.53519 0.00706 -0.00397 0.06521 0.06124 2.59643 R6 2.86282 -0.00983 0.00373 -0.03883 -0.03510 2.82772 R7 2.30038 -0.00480 -0.00171 0.01112 0.00942 2.30979 R8 2.69178 -0.00360 -0.00043 0.00756 0.00685 2.69863 R9 2.69194 -0.01666 0.00454 -0.01249 -0.00811 2.68382 R10 2.65091 -0.00396 -0.00178 -0.00431 -0.00620 2.64471 R11 2.84219 -0.00100 -0.00051 0.00259 0.00208 2.84427 R12 2.61971 0.00170 -0.00217 0.00188 -0.00012 2.61959 R13 2.05166 -0.00015 -0.00013 0.00043 0.00030 2.05196 R14 2.63848 0.00337 0.00023 -0.00584 -0.00533 2.63315 R15 2.05318 -0.00046 -0.00052 0.00107 0.00055 2.05373 R16 2.67083 0.01368 0.00292 0.01666 0.01970 2.69053 R17 2.81529 0.00886 0.00212 0.01405 0.01618 2.83147 R18 2.88422 -0.00700 0.00278 -0.03889 -0.03611 2.84811 R19 2.53225 0.00267 -0.00431 0.05547 0.05116 2.58341 R20 2.30327 -0.00924 -0.00212 0.01099 0.00887 2.31214 R21 2.71667 -0.00027 -0.00327 0.04605 0.04277 2.75945 R22 2.06018 0.00004 0.00002 0.00053 0.00054 2.06073 R23 2.06643 -0.00026 0.00016 -0.00367 -0.00351 2.06292 R24 2.06614 -0.00045 0.00020 -0.00442 -0.00422 2.06193 R25 2.64226 0.00260 -0.00061 0.01728 0.01670 2.65895 R26 2.66071 0.00235 -0.00016 -0.00076 -0.00086 2.65985 R27 2.64120 -0.00204 -0.00067 -0.00201 -0.00272 2.63848 R28 2.05462 -0.00036 -0.00021 -0.00144 -0.00165 2.05297 R29 2.63902 -0.00302 -0.00190 0.01083 0.00887 2.64789 R30 2.05435 -0.00020 -0.00009 -0.00021 -0.00030 2.05405 R31 2.64586 -0.00335 -0.00085 -0.00363 -0.00450 2.64135 R32 2.05362 -0.00006 -0.00012 0.00115 0.00103 2.05465 R33 2.63169 0.00113 -0.00145 0.01568 0.01427 2.64596 R34 2.05458 -0.00016 -0.00012 0.00022 0.00010 2.05468 R35 2.05830 -0.00583 -0.00073 -0.01030 -0.01102 2.04728 R36 2.64996 -0.00179 -0.00092 0.00083 -0.00008 2.64988 R37 2.64961 -0.00081 -0.00081 0.00499 0.00419 2.65380 R38 2.63781 -0.00096 -0.00105 0.00862 0.00757 2.64537 R39 2.05425 -0.00019 -0.00010 0.00010 -0.00000 2.05425 R40 2.64057 -0.00159 -0.00106 0.00295 0.00189 2.64246 R41 2.05465 -0.00017 -0.00011 0.00030 0.00019 2.05484 R42 2.64008 -0.00108 -0.00096 0.00655 0.00559 2.64567 R43 2.05386 -0.00011 -0.00013 0.00088 0.00076 2.05462 R44 2.63843 -0.00172 -0.00122 0.00448 0.00326 2.64169 R45 2.05465 -0.00016 -0.00011 0.00031 0.00020 2.05485 R46 2.05438 -0.00019 -0.00012 -0.00014 -0.00025 2.05413 A1 1.84496 -0.00113 -0.00208 0.00643 0.00435 1.84931 A2 1.93089 -0.00031 0.00058 -0.00199 -0.00141 1.92949 A3 1.92840 0.00005 0.00071 -0.00156 -0.00085 1.92755 A4 1.93162 0.00034 0.00028 -0.00281 -0.00253 1.92909 A5 1.93036 0.00060 0.00037 -0.00147 -0.00109 1.92926 A6 1.89763 0.00043 0.00011 0.00138 0.00149 1.89913 A7 2.01060 0.00184 0.00013 0.00137 0.00150 2.01210 A8 2.00971 -0.02062 0.00287 0.00902 0.01120 2.02091 A9 2.11645 0.00959 0.00051 -0.01666 -0.01684 2.09962 A10 2.15621 0.01109 -0.00327 0.00998 0.00601 2.16222 A11 1.99710 0.02811 -0.00593 0.03617 0.03075 2.02785 A12 2.21546 -0.03822 0.00631 -0.04339 -0.03656 2.17890 A13 2.06935 0.01011 -0.00012 0.00603 0.00497 2.07432 A14 2.09329 -0.00735 0.00016 -0.00446 -0.00528 2.08802 A15 2.20084 0.00418 0.00340 -0.01275 -0.00895 2.19189 A16 1.98812 0.00315 -0.00341 0.01609 0.01310 2.00122 A17 2.11413 0.00174 0.00042 0.00169 0.00145 2.11558 A18 2.06831 -0.00081 -0.00052 0.00569 0.00519 2.07350 A19 2.10068 -0.00093 0.00002 -0.00692 -0.00688 2.09380 A20 2.09244 0.00653 0.00201 0.00997 0.01179 2.10422 A21 2.11051 -0.00393 -0.00083 -0.01909 -0.02000 2.09051 A22 2.08018 -0.00260 -0.00117 0.00884 0.00759 2.08778 A23 2.10467 -0.01443 -0.00170 -0.01118 -0.01442 2.09025 A24 2.06374 -0.01576 -0.00762 -0.00636 -0.01535 2.04839 A25 2.10963 0.03047 0.00921 0.02701 0.03488 2.14450 A26 2.08929 0.00347 -0.00153 0.00638 0.00422 2.09351 A27 2.27217 -0.04984 -0.00143 -0.02311 -0.02433 2.24785 A28 1.91970 0.04617 0.00279 0.01570 0.01873 1.93843 A29 2.05848 -0.01616 -0.00080 0.03864 0.03786 2.09634 A30 2.08137 0.00958 0.00351 -0.04129 -0.03776 2.04361 A31 2.14333 0.00658 -0.00278 0.00265 -0.00010 2.14323 A32 2.00429 0.00035 0.00001 0.00194 0.00195 2.00624 A33 1.84547 -0.00135 -0.00189 0.00489 0.00300 1.84848 A34 1.92858 -0.00039 0.00109 -0.00800 -0.00692 1.92166 A35 1.92990 -0.00086 0.00039 -0.00334 -0.00295 1.92695 A36 1.93160 0.00067 0.00011 0.00029 0.00040 1.93200 A37 1.93120 0.00079 0.00028 0.00001 0.00030 1.93149 A38 1.89714 0.00107 -0.00000 0.00589 0.00588 1.90302 A39 2.14471 -0.01498 -0.00186 -0.05015 -0.05226 2.09245 A40 2.05270 0.02117 0.00299 0.07013 0.07306 2.12575 A41 2.08063 -0.00635 -0.00129 -0.01740 -0.01864 2.06199 A42 2.09729 0.00439 0.00079 0.01497 0.01574 2.11303 A43 2.08528 -0.00162 -0.00028 0.00408 0.00368 2.08896 A44 2.10051 -0.00278 -0.00051 -0.01935 -0.01993 2.08057 A45 2.10153 -0.00017 -0.00008 -0.00227 -0.00241 2.09912 A46 2.08672 0.00016 -0.00002 0.00068 0.00067 2.08739 A47 2.09493 0.00001 0.00011 0.00159 0.00171 2.09664 A48 2.08944 -0.00079 -0.00014 -0.00731 -0.00749 2.08195 A49 2.09750 0.00019 0.00007 0.00263 0.00271 2.10021 A50 2.09624 0.00061 0.00006 0.00469 0.00476 2.10100 A51 2.09360 0.00186 0.00028 0.00759 0.00792 2.10153 A52 2.09468 -0.00078 -0.00013 0.00025 0.00006 2.09473 A53 2.09487 -0.00108 -0.00014 -0.00798 -0.00818 2.08669 A54 2.10381 0.00107 0.00044 0.00447 0.00478 2.10859 A55 2.07219 0.00309 -0.00002 0.02113 0.02075 2.09295 A56 2.10674 -0.00410 -0.00046 -0.02435 -0.02515 2.08159 A57 2.10455 -0.00087 -0.00038 -0.00629 -0.00671 2.09784 A58 2.09666 0.00068 0.00018 0.00435 0.00451 2.10116 A59 2.07379 0.00018 -0.00023 0.00423 0.00399 2.07778 A60 2.10450 -0.00013 0.00006 -0.00192 -0.00185 2.10265 A61 2.08455 0.00003 -0.00002 0.00083 0.00081 2.08536 A62 2.09407 0.00010 -0.00005 0.00109 0.00104 2.09511 A63 2.09920 -0.00006 0.00006 -0.00133 -0.00127 2.09793 A64 2.08715 0.00009 -0.00011 0.00265 0.00253 2.08968 A65 2.09683 -0.00003 0.00005 -0.00132 -0.00126 2.09557 A66 2.08508 0.00019 -0.00010 0.00226 0.00216 2.08723 A67 2.09913 -0.00011 0.00009 -0.00171 -0.00163 2.09750 A68 2.09897 -0.00008 0.00001 -0.00054 -0.00053 2.09844 A69 2.09936 -0.00011 0.00007 -0.00112 -0.00105 2.09831 A70 2.09681 -0.00000 -0.00000 -0.00100 -0.00101 2.09581 A71 2.08699 0.00011 -0.00006 0.00213 0.00206 2.08905 A72 2.10426 -0.00008 0.00009 -0.00205 -0.00195 2.10231 A73 2.08515 0.00006 -0.00007 0.00101 0.00094 2.08609 A74 2.09374 0.00001 -0.00002 0.00105 0.00102 2.09477 D1 3.13702 0.00021 0.00068 0.00011 0.00079 3.13781 D2 -1.05434 -0.00023 0.00009 -0.00050 -0.00041 -1.05475 D3 1.04805 0.00014 0.00108 -0.00110 -0.00002 1.04803 D4 -3.12642 -0.00064 -0.00293 -0.03715 -0.03968 3.11709 D5 -0.02671 0.00116 0.00999 0.02328 0.03285 0.00614 D6 -2.99128 0.00175 -0.02271 0.18049 0.15806 -2.83322 D7 0.09464 0.00246 -0.01278 0.15539 0.14271 0.23735 D8 0.19327 -0.00002 -0.03590 0.11923 0.08323 0.27650 D9 -3.00400 0.00069 -0.02597 0.09413 0.06788 -2.93612 D10 3.13087 -0.00167 0.01455 -0.09130 -0.07670 3.05417 D11 0.03880 -0.00121 0.00886 -0.06221 -0.05343 -0.01463 D12 0.03995 -0.00058 0.00549 -0.06663 -0.06082 -0.02088 D13 -3.05213 -0.00012 -0.00020 -0.03755 -0.03755 -3.08968 D14 3.11734 -0.00115 -0.01873 0.13171 0.11288 -3.05297 D15 -0.09999 -0.00291 -0.02151 0.11330 0.09172 -0.00827 D16 -0.08197 -0.00000 -0.00844 0.10644 0.09783 0.01586 D17 2.98388 -0.00176 -0.01123 0.08803 0.07668 3.06056 D18 0.02660 -0.00040 0.00083 -0.02660 -0.02559 0.00101 D19 -3.12745 0.00043 -0.00291 0.01627 0.01345 -3.11400 D20 3.12443 -0.00073 0.00593 -0.05302 -0.04695 3.07748 D21 -0.02962 0.00010 0.00219 -0.01015 -0.00791 -0.03753 D22 -1.81503 -0.00037 0.00535 -0.03014 -0.02484 -1.83987 D23 1.46527 -0.00039 0.00871 -0.04976 -0.04108 1.42419 D24 1.37351 0.00033 -0.00007 -0.00212 -0.00217 1.37134 D25 -1.62938 0.00032 0.00328 -0.02174 -0.01840 -1.64778 D26 -0.05083 0.00190 -0.00422 0.07984 0.07533 0.02450 D27 3.07977 0.00132 -0.00336 0.05034 0.04669 3.12647 D28 3.10345 0.00106 -0.00040 0.03610 0.03576 3.13921 D29 -0.04913 0.00047 0.00045 0.00660 0.00712 -0.04201 D30 0.00734 -0.00209 0.00098 -0.03807 -0.03665 -0.02931 D31 3.04096 0.00274 0.00042 0.06248 0.06134 3.10230 D32 -3.12345 -0.00151 0.00014 -0.00890 -0.00788 -3.13133 D33 -0.08983 0.00333 -0.00042 0.09164 0.09011 0.00027 D34 0.05948 0.00083 0.00530 -0.05574 -0.05052 0.00896 D35 -3.02056 0.00589 0.00772 -0.03923 -0.03118 -3.05175 D36 -2.97129 -0.00116 0.00701 -0.15679 -0.15079 -3.12208 D37 0.23186 0.00389 0.00943 -0.14028 -0.13145 0.10040 D38 0.85873 0.00467 0.00466 -0.00069 0.00356 0.86229 D39 -2.17296 0.00668 0.00627 -0.02749 -0.02176 -2.19471 D40 -2.39115 0.00661 0.00333 0.09767 0.10153 -2.28962 D41 0.86034 0.00863 0.00494 0.07087 0.07622 0.93656 D42 1.29470 -0.00283 -0.08465 0.01257 -0.07206 1.22264 D43 -1.84661 0.00050 -0.09025 0.01964 -0.07056 -1.91717 D44 -1.91689 -0.00549 -0.08738 -0.00459 -0.09201 -2.00890 D45 1.22499 -0.00216 -0.09298 0.00249 -0.09051 1.13448 D46 -3.12636 0.00107 -0.00484 -0.01190 -0.01677 3.14006 D47 0.01494 -0.00239 0.00086 -0.01925 -0.01837 -0.00343 D48 3.13608 -0.00019 -0.00056 -0.00288 -0.00344 3.13264 D49 -1.05626 -0.00040 -0.00096 -0.00395 -0.00491 -1.06117 D50 1.04499 0.00013 0.00001 -0.00399 -0.00398 1.04102 D51 -3.03477 -0.00115 0.00171 -0.04765 -0.04498 -3.07974 D52 0.12250 -0.00024 0.00177 -0.02506 -0.02239 0.10011 D53 -0.00476 -0.00156 0.00035 -0.01524 -0.01492 -0.01968 D54 -3.13068 -0.00065 0.00041 0.00735 0.00767 -3.12300 D55 3.03887 -0.00106 -0.00293 0.04106 0.03881 3.07768 D56 -0.13450 0.00113 -0.00417 0.08538 0.08226 -0.05224 D57 0.00301 0.00153 -0.00132 0.01770 0.01625 0.01926 D58 3.11282 0.00371 -0.00257 0.06202 0.05969 -3.11067 D59 0.00960 0.00049 0.00045 0.00109 0.00168 0.01128 D60 -3.13089 0.00059 -0.00004 0.01026 0.01017 -3.12072 D61 3.13538 -0.00042 0.00039 -0.02148 -0.02059 3.11479 D62 -0.00511 -0.00032 -0.00010 -0.01231 -0.01210 -0.01721 D63 -0.01254 0.00067 -0.00028 0.01093 0.01058 -0.00195 D64 3.13076 -0.00010 0.00048 0.00139 0.00182 3.13258 D65 3.12794 0.00057 0.00021 0.00172 0.00205 3.13000 D66 -0.01195 -0.00020 0.00098 -0.00783 -0.00671 -0.01866 D67 0.01072 -0.00069 -0.00069 -0.00840 -0.00913 0.00159 D68 -3.14079 -0.00143 0.00143 -0.02437 -0.02280 3.11960 D69 -3.13258 0.00009 -0.00145 0.00114 -0.00036 -3.13294 D70 -0.00090 -0.00066 0.00067 -0.01483 -0.01403 -0.01493 D71 -0.00601 -0.00042 0.00150 -0.00600 -0.00451 -0.01052 D72 -3.11519 -0.00279 0.00276 -0.05205 -0.04851 3.11948 D73 -3.13769 0.00032 -0.00062 0.00992 0.00905 -3.12863 D74 0.03632 -0.00204 0.00064 -0.03613 -0.03495 0.00137 D75 -3.02530 -0.00022 0.00131 -0.01568 -0.01433 -3.03963 D76 0.12830 -0.00017 0.00125 -0.01578 -0.01449 0.11381 D77 -0.02062 -0.00016 -0.00197 0.00371 0.00174 -0.01888 D78 3.13298 -0.00011 -0.00202 0.00361 0.00158 3.13456 D79 3.02466 0.00008 -0.00159 0.01463 0.01309 3.03775 D80 -0.12496 0.00014 -0.00150 0.01712 0.01567 -0.10929 D81 0.01934 0.00015 0.00172 -0.00381 -0.00211 0.01724 D82 -3.13027 0.00021 0.00181 -0.00132 0.00047 -3.12981 D83 0.01162 0.00005 0.00078 -0.00229 -0.00150 0.01012 D84 -3.13412 0.00006 0.00053 -0.00071 -0.00018 -3.13430 D85 3.14113 -0.00000 0.00084 -0.00219 -0.00134 3.13980 D86 -0.00461 0.00001 0.00059 -0.00062 -0.00002 -0.00462 D87 -0.00096 0.00008 0.00069 0.00085 0.00153 0.00056 D88 3.13818 -0.00002 -0.00002 0.00003 0.00000 3.13819 D89 -3.13839 0.00007 0.00094 -0.00075 0.00019 -3.13820 D90 0.00076 -0.00003 0.00023 -0.00157 -0.00133 -0.00057 D91 -0.00031 -0.00009 -0.00094 -0.00095 -0.00189 -0.00220 D92 3.13484 -0.00008 -0.00075 0.00032 -0.00043 3.13440 D93 -3.13946 0.00000 -0.00023 -0.00013 -0.00036 -3.13982 D94 -0.00431 0.00001 -0.00005 0.00114 0.00109 -0.00322 D95 -0.00905 -0.00002 -0.00028 0.00251 0.00224 -0.00681 D96 3.14061 -0.00008 -0.00038 0.00001 -0.00035 3.14026 D97 3.13895 -0.00003 -0.00046 0.00126 0.00080 3.13975 D98 0.00542 -0.00009 -0.00056 -0.00124 -0.00178 0.00364 Item Value Threshold Converged? Maximum Force 0.049843 0.000450 NO RMS Force 0.007330 0.000300 NO Maximum Displacement 1.077924 0.001800 NO RMS Displacement 0.236911 0.001200 NO Predicted change in Energy=-7.993895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447680 0.607806 -0.163943 2 8 0 0.279469 0.484396 1.276147 3 6 0 1.386617 0.044717 1.960766 4 6 0 1.236340 -0.055124 3.446214 5 6 0 2.447907 -0.124613 4.198954 6 6 0 2.395344 -0.113445 5.597445 7 6 0 1.185759 -0.037156 6.270287 8 6 0 -0.015755 0.001302 5.565689 9 6 0 -0.000613 -0.001854 4.142006 10 6 0 -1.390607 0.169383 3.585129 11 8 0 -1.970538 -0.838663 2.866494 12 6 0 -3.318419 -0.553545 2.382537 13 1 0 -3.631066 -1.439718 1.829259 14 1 0 -3.988040 -0.368266 3.224547 15 1 0 -3.311977 0.323394 1.733315 16 8 0 -1.952186 1.233720 3.806133 17 6 0 -1.282468 0.031430 6.365427 18 6 0 -1.425861 0.955060 7.417168 19 6 0 -2.564720 0.956114 8.224907 20 6 0 -3.585481 0.021075 8.007846 21 6 0 -3.451647 -0.909575 6.973599 22 6 0 -2.309456 -0.909715 6.163719 23 1 0 -2.215545 -1.652447 5.380629 24 1 0 -4.226982 -1.653544 6.807572 25 1 0 -4.468974 0.015595 8.641546 26 1 0 -2.659441 1.692910 9.018405 27 1 0 -0.656516 1.703614 7.584540 28 1 0 1.171221 -0.044347 7.356953 29 1 0 3.326010 -0.140632 6.156189 30 6 0 3.838359 -0.123380 3.622728 31 6 0 4.586922 -1.308492 3.584214 32 6 0 5.921890 -1.291590 3.163244 33 6 0 6.525929 -0.087603 2.787907 34 6 0 5.787519 1.100875 2.836394 35 6 0 4.453803 1.084115 3.254856 36 1 0 3.883939 2.008998 3.292428 37 1 0 6.251265 2.042610 2.552716 38 1 0 7.563745 -0.074464 2.464033 39 1 0 6.489103 -2.218762 3.131581 40 1 0 4.119456 -2.246207 3.873816 41 8 0 2.422104 -0.207031 1.362115 42 1 0 -0.510261 0.958457 -0.548656 43 1 0 1.239048 1.322940 -0.397533 44 1 0 0.705784 -0.358339 -0.601825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455124 0.000000 3 C 2.390201 1.373972 0.000000 4 C 3.754291 2.432257 1.496365 0.000000 5 C 4.855123 3.689962 2.482840 1.428055 0.000000 6 C 6.124311 4.848500 3.777297 2.444275 1.399523 7 C 6.508461 5.102432 4.314976 2.824583 2.427156 8 C 5.780252 4.326743 3.868333 2.462336 2.820186 9 C 4.371939 2.920279 2.585417 1.420217 2.452257 10 C 4.198459 2.867016 3.219794 2.640180 3.898386 11 O 4.138067 3.056504 3.587644 3.351727 4.669901 12 C 4.692206 3.904640 4.761635 4.703792 6.060848 13 H 4.980099 4.393226 5.234309 5.312560 6.655740 14 H 5.666586 4.768115 5.536663 5.238449 6.513851 15 H 4.220841 3.624004 4.712344 4.874884 6.281430 16 O 4.681093 3.455806 3.995837 3.457941 4.621710 17 C 6.779255 5.342808 5.150265 3.856642 4.316672 18 C 7.816904 6.390760 6.205729 4.886334 5.150600 19 C 8.920128 7.523110 7.462115 6.189229 6.519409 20 C 9.131746 7.776135 7.828761 6.638091 7.136572 21 C 8.273554 6.951642 7.031925 5.928723 6.566549 22 C 7.067105 5.703896 5.677738 4.548387 5.206648 23 H 6.553152 5.257182 5.248943 4.267190 5.047616 24 H 8.692997 7.448190 7.608424 6.610715 7.327801 25 H 10.102516 8.775909 8.883783 7.716675 8.221893 26 H 9.754342 8.369005 8.300445 7.020117 7.253655 27 H 7.903103 6.492948 6.209119 4.878709 4.943890 28 H 7.583713 6.168548 5.401218 3.911296 3.407246 29 H 6.984914 5.786785 4.625708 3.423156 2.145248 30 C 5.135194 4.305988 2.966717 2.608892 1.505122 31 C 5.903745 5.205360 3.835194 3.579996 2.520884 32 C 6.681680 6.209040 4.878562 4.854204 3.808291 33 C 6.792799 6.452199 5.207129 5.330495 4.315401 34 C 6.144837 5.757867 4.609786 4.735129 3.809383 35 C 5.288108 4.658328 3.487498 3.418560 2.525067 36 H 5.071264 4.402500 3.445045 3.360659 2.726953 37 H 6.566620 6.302381 5.292143 5.508929 4.676803 38 H 7.616439 7.401627 6.198741 6.403211 5.402246 39 H 7.439674 7.022055 5.703464 5.689625 4.675040 40 H 6.158801 5.380481 4.046789 3.646374 2.720469 41 O 2.625102 2.253075 1.222290 2.402620 2.838153 42 H 1.090235 2.044093 3.275709 4.476266 5.697685 43 H 1.091899 2.103605 2.686486 4.083315 4.968345 44 H 1.091694 2.102077 2.681951 4.093904 5.112446 6 7 8 9 10 6 C 0.000000 7 C 1.386229 0.000000 8 C 2.414036 1.393403 0.000000 9 C 2.805595 2.436864 1.423767 0.000000 10 C 4.296840 3.726982 2.416835 1.507155 0.000000 11 O 5.200476 4.710672 3.436913 2.491542 1.367081 12 C 6.570875 5.972343 4.620379 3.795778 2.384388 13 H 7.230204 6.700128 5.395176 4.538330 3.269853 14 H 6.814922 6.012850 4.625643 4.107988 2.676890 15 H 6.906217 6.398730 5.065167 4.107640 2.672938 16 O 4.891285 4.187348 2.892172 2.334115 1.223531 17 C 3.759931 2.471012 1.498349 2.566683 2.785819 18 C 4.365169 3.019998 2.515159 3.697797 3.911912 19 C 5.713995 4.344331 3.805302 4.915529 4.850261 20 C 6.449682 5.078113 4.325213 5.272241 4.939625 21 C 6.059284 4.770880 3.823253 4.555383 4.110202 22 C 4.805190 3.604059 2.539420 3.200358 2.942424 23 H 4.865782 3.869047 2.758298 3.027304 2.687640 24 H 6.905904 5.674429 4.692038 5.262653 4.663928 25 H 7.510130 6.132018 5.412232 6.341326 5.921769 26 H 6.365275 5.032975 4.666033 5.806967 5.783733 27 H 4.069901 2.855086 2.717388 3.897418 4.346038 28 H 2.144556 1.086787 2.149331 3.422118 4.564571 29 H 1.085852 2.145787 3.396503 3.891352 5.380794 30 C 2.445792 3.748772 4.317967 3.875838 5.237290 31 C 3.206907 4.516546 5.179424 4.802490 6.157513 32 C 4.444085 5.801574 6.534442 6.139824 7.468938 33 C 4.995588 6.375494 7.107574 6.666085 7.960725 34 C 4.539254 5.853455 6.506620 6.035156 7.276935 35 C 3.340528 4.585868 5.146784 4.669924 5.924774 36 H 3.468974 4.509386 4.940260 4.455901 5.593809 37 H 5.365359 6.618543 7.247102 6.766953 7.935557 38 H 6.044184 7.427494 8.189923 7.748573 9.027555 39 H 5.222232 6.537303 7.291553 6.931959 8.246137 40 H 3.239157 4.385152 5.001370 4.699363 6.023223 41 O 4.236448 5.064342 4.863804 3.693162 4.429474 42 H 6.882301 7.096881 6.208535 4.815003 4.299515 43 H 6.272159 6.805331 6.235485 4.888686 4.909926 44 H 6.430049 6.896337 6.219983 4.809367 4.712105 11 12 13 14 15 11 O 0.000000 12 C 1.460236 0.000000 13 H 2.048043 1.090490 0.000000 14 H 2.102330 1.091651 1.795068 0.000000 15 H 2.105690 1.091125 1.794321 1.777422 0.000000 16 O 2.275529 2.662242 3.724774 2.655052 2.640890 17 C 3.670564 4.511176 5.315733 4.164734 5.065631 18 C 4.921661 5.586159 6.467041 5.088617 6.021846 19 C 5.682153 6.081153 6.912411 5.365018 6.565021 20 C 5.457169 5.660884 6.349089 4.815972 6.287762 21 C 4.366580 4.606772 5.174696 3.825718 5.385192 22 C 3.315359 3.929657 4.562357 3.427761 4.706813 23 H 2.653893 3.378235 3.828993 3.072385 4.290573 24 H 4.613856 4.649346 5.018410 3.814066 5.522102 25 H 6.350052 6.389279 7.016215 5.451836 7.011208 26 H 6.688009 7.036729 7.901977 6.291456 7.441366 27 H 5.518132 6.264290 7.200816 5.865260 6.572162 28 H 5.537672 6.720191 7.454155 6.618133 7.201362 29 H 6.273975 7.652411 8.295232 7.882999 7.989995 30 C 5.901423 7.276165 7.793689 7.840347 7.409237 31 C 6.613330 8.031711 8.404310 8.633850 8.275354 32 C 7.910981 9.302554 9.646784 9.953040 9.482466 33 C 8.529960 9.863702 10.291345 10.526774 9.902801 34 C 7.996884 9.266132 9.807073 9.892957 9.199026 35 C 6.717146 7.990639 8.588782 8.565924 7.949914 36 H 6.524223 7.698603 8.397012 8.223384 7.553363 37 H 8.717696 9.917047 10.502879 10.540733 9.751037 38 H 9.573324 10.893010 11.295604 11.580520 10.907501 39 H 8.575573 9.976046 10.233317 10.639714 10.221491 40 H 6.331185 7.772451 8.056130 8.347437 8.149282 41 O 4.685874 5.840799 6.195047 6.677170 5.770513 42 H 4.126172 4.331720 4.598386 5.300208 3.668829 43 H 5.062394 5.658665 6.025686 6.580433 5.123615 44 H 4.407113 5.013854 5.088008 6.055841 4.696812 16 17 18 19 20 16 O 0.000000 17 C 2.905859 0.000000 18 C 3.659815 1.407058 0.000000 19 C 4.469657 2.440671 1.396224 0.000000 20 C 4.668250 2.828695 2.425941 1.401203 0.000000 21 C 4.107912 2.441455 2.788804 2.415204 1.397744 22 C 3.206270 1.407531 2.414386 2.791948 2.428047 23 H 3.298236 2.162383 3.401498 3.875104 3.402891 24 H 4.745485 3.421227 3.875913 3.403273 2.157899 25 H 5.585631 3.915965 3.412071 2.164335 1.087274 26 H 5.280043 3.419775 2.151767 1.086959 2.161900 27 H 4.021930 2.162001 1.086387 2.147107 3.404257 28 H 4.898720 2.647538 2.783393 3.963776 4.801475 29 H 5.938937 4.616433 5.036952 6.339018 7.157059 30 C 5.950275 5.811130 6.578208 7.958943 8.623429 31 C 7.019403 6.631762 7.481227 8.821023 9.387462 32 C 8.294068 7.994193 8.782525 10.133861 10.750970 33 C 8.640666 8.589754 9.260030 10.643787 11.379815 34 C 7.801351 7.973864 8.546204 9.940670 10.759322 35 C 6.431406 6.609735 7.204994 8.601015 9.399524 36 H 5.909763 6.328179 6.805750 8.186764 9.054239 37 H 8.337983 8.679789 9.153355 10.539251 11.428325 38 H 9.698738 9.668897 10.315352 11.697673 12.451837 39 H 9.144944 8.713118 9.543901 10.862481 11.414555 40 H 6.998522 6.369971 7.318059 8.594478 9.033096 41 O 5.213770 6.230076 7.267802 8.562665 8.961520 42 H 4.595553 7.018564 8.018273 9.010894 9.140536 43 H 5.278517 7.332372 8.264783 9.431314 9.778616 44 H 5.387908 7.255872 8.400785 9.504482 9.627323 21 22 23 24 25 21 C 0.000000 22 C 1.400181 0.000000 23 H 2.148804 1.083374 0.000000 24 H 1.087289 2.155165 2.466180 0.000000 25 H 2.161699 3.414578 4.300451 2.491595 0.000000 26 H 3.403197 3.878837 4.962043 4.306242 2.495960 27 H 3.874889 3.403002 4.307080 4.962097 4.301337 28 H 4.718739 3.779918 4.238164 5.659676 5.784943 29 H 6.869940 5.687708 5.796198 7.730517 8.183103 30 C 8.061676 6.698550 6.486757 8.805359 9.706679 31 C 8.733021 7.373798 7.044073 9.391166 10.456532 32 C 10.125608 8.769477 8.441852 10.789427 11.819076 33 C 10.851160 9.493998 9.251179 11.585981 12.456469 34 C 10.320880 8.981902 8.837587 11.119681 11.835255 35 C 8.961026 7.627484 7.515842 9.771008 10.477314 36 H 8.710907 7.424374 7.414207 9.568567 10.117206 37 H 11.063729 9.748923 9.661129 11.897857 12.494245 38 H 11.931993 10.576645 10.326233 12.664165 13.526127 39 H 10.737485 9.397983 9.008320 11.343141 12.467217 40 H 8.289562 6.954191 6.538752 8.866859 10.080085 41 O 8.153727 6.777671 6.304401 8.715259 10.026296 42 H 8.290091 7.196051 6.699346 8.645846 10.050881 43 H 9.017778 7.786312 7.360319 9.521055 10.770126 44 H 8.658819 7.427535 6.782230 8.994938 10.599899 26 27 28 29 30 26 H 0.000000 27 H 2.463289 0.000000 28 H 4.522439 2.539249 0.000000 29 H 6.883297 4.615403 2.468648 0.000000 30 C 8.639076 6.264005 4.589586 2.584806 0.000000 31 C 9.541940 7.250450 5.243914 3.093356 1.402255 32 C 10.808764 8.473165 6.458457 4.125653 2.432476 33 C 11.241012 8.820638 7.039243 4.646247 2.814470 34 C 10.484222 8.027065 6.561798 4.315253 2.432354 35 C 9.175368 6.726463 5.373636 3.345094 1.404331 36 H 8.700721 6.255494 5.300512 3.623993 2.158289 37 H 11.014904 8.552871 7.296775 5.129199 3.414463 38 H 12.271794 9.846514 8.050213 5.620924 3.901727 39 H 11.560784 9.288365 7.131740 4.844794 3.414424 40 H 9.377466 7.223604 5.066806 3.205032 2.156028 41 O 9.383531 7.200488 6.126113 4.878996 2.668923 42 H 9.832958 8.168570 8.144425 7.802559 6.122199 43 H 10.197794 8.212890 7.874397 7.031980 5.001076 44 H 10.396211 8.551262 7.978557 7.251465 5.264511 31 32 33 34 35 31 C 0.000000 32 C 1.399872 0.000000 33 C 2.425783 1.398330 0.000000 34 C 2.793871 2.418424 1.400028 0.000000 35 C 2.418835 2.794216 2.425833 1.397923 0.000000 36 H 3.403684 3.881213 3.410336 2.157840 1.086999 37 H 3.881225 3.405602 2.160686 1.087382 2.154665 38 H 3.411614 2.160088 1.087258 2.162187 3.411663 39 H 2.156794 1.087373 2.159006 3.405780 3.881576 40 H 1.087062 2.159855 3.410262 3.880932 3.403813 41 O 3.292018 4.082749 4.346093 3.900017 3.062242 42 H 6.942691 7.759735 7.857154 7.151285 6.254953 43 H 5.829838 6.437694 6.331491 5.585355 4.871513 44 H 5.786963 6.500343 6.740747 6.306717 5.567972 36 37 38 39 40 36 H 0.000000 37 H 2.480431 0.000000 38 H 4.309064 2.492483 0.000000 39 H 4.968572 4.307080 2.489677 0.000000 40 H 4.301192 4.968286 4.308955 2.483323 0.000000 41 O 3.282355 4.597922 5.260064 4.870170 3.653476 42 H 5.930140 7.517455 8.679447 8.522321 7.159778 43 H 4.591507 5.860394 7.081179 7.249922 6.267375 44 H 5.556092 6.816747 7.517427 7.130657 5.937050 41 42 43 44 41 O 0.000000 42 H 3.688926 0.000000 43 H 2.614726 1.793256 0.000000 44 H 2.612606 1.793194 1.775614 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622317 3.928935 -0.585787 2 8 0 -0.847323 2.703337 -0.464629 3 6 0 -1.550502 1.604578 -0.033273 4 6 0 -0.771913 0.330442 0.064104 5 6 0 -1.538013 -0.873213 0.124486 6 6 0 -0.884664 -2.110792 0.110457 7 6 0 0.497345 -2.192785 0.040020 8 6 0 1.275103 -1.037020 0.010497 9 6 0 0.644601 0.239515 0.016800 10 6 0 1.656830 1.344428 -0.144685 11 8 0 1.863580 2.238629 0.868513 12 6 0 2.869963 3.260111 0.592726 13 1 0 2.908018 3.890054 1.482047 14 1 0 3.839116 2.792225 0.409621 15 1 0 2.586826 3.846555 -0.282757 16 8 0 2.263513 1.393547 -1.206076 17 6 0 2.763371 -1.208845 -0.013720 18 6 0 3.352462 -2.090277 -0.938848 19 6 0 4.728836 -2.324842 -0.934791 20 6 0 5.550533 -1.691356 0.006951 21 6 0 4.977604 -0.821582 0.939117 22 6 0 3.597303 -0.586527 0.934130 23 1 0 3.170023 0.075068 1.678055 24 1 0 5.601083 -0.339526 1.688180 25 1 0 6.621322 -1.879735 0.016380 26 1 0 5.161330 -2.995495 -1.672798 27 1 0 2.734985 -2.570929 -1.692461 28 1 0 0.981236 -3.165890 0.044827 29 1 0 -1.481464 -3.017707 0.130694 30 6 0 -3.040817 -0.956294 0.116079 31 6 0 -3.737498 -1.251462 1.296686 32 6 0 -5.122959 -1.450356 1.272597 33 6 0 -5.824538 -1.368130 0.065803 34 6 0 -5.132673 -1.086332 -1.118254 35 6 0 -3.749426 -0.885719 -1.094308 36 1 0 -3.215381 -0.668345 -2.015780 37 1 0 -5.669283 -1.027163 -2.062154 38 1 0 -6.900139 -1.525809 0.047068 39 1 0 -5.652064 -1.671918 2.196360 40 1 0 -3.194949 -1.314340 2.236575 41 8 0 -2.744251 1.694311 0.213513 42 1 0 -0.924073 4.692338 -0.929710 43 1 0 -2.433519 3.799956 -1.305203 44 1 0 -2.049017 4.207221 0.379759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632115 0.1319746 0.1046046 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2218.0660904946 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.61D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 -0.001765 -0.000750 -0.003886 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.07832486 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069434 -0.002286892 0.009689575 2 8 0.004687972 -0.002218265 0.008236163 3 6 0.001233223 0.000097767 -0.025859394 4 6 -0.001277044 0.002843092 0.005193941 5 6 0.001212834 0.003292269 -0.001896224 6 6 -0.000669693 0.000498377 -0.002943115 7 6 0.002709574 -0.002673621 0.000155629 8 6 -0.005942193 -0.000279420 -0.001357190 9 6 -0.000457153 -0.013800846 0.011549869 10 6 -0.013257449 0.027047435 -0.022163269 11 8 0.007888223 0.006317790 0.008001136 12 6 0.009558158 0.000697719 0.005078184 13 1 0.002423241 -0.000784708 0.000815683 14 1 0.000036672 0.000082439 0.000813723 15 1 0.001201836 0.000710975 -0.000207978 16 8 0.001153175 -0.015976527 -0.006846945 17 6 -0.000469782 -0.002932364 0.003670155 18 6 -0.002119817 -0.000325570 -0.001472224 19 6 -0.002246260 -0.003051721 -0.002170068 20 6 0.004011544 0.001453006 -0.001062481 21 6 0.003600007 0.000955000 -0.000123479 22 6 -0.001787866 0.002588244 0.004994022 23 1 0.000790594 -0.001236983 -0.001265582 24 1 0.000175068 0.000276756 -0.000332203 25 1 0.000344897 0.000185466 -0.000482018 26 1 0.000132589 -0.000292781 0.000029275 27 1 0.000853452 -0.000502702 -0.000498264 28 1 -0.000810229 0.000291728 -0.000728371 29 1 0.000042518 -0.000556277 -0.000615806 30 6 -0.000165609 0.000227372 -0.000271368 31 6 0.002297052 0.001950965 -0.001094246 32 6 -0.002053679 0.002526983 0.000206114 33 6 -0.002815450 0.000008290 0.000891850 34 6 -0.001711621 -0.002609079 0.000917129 35 6 0.002795722 -0.002331979 -0.000511040 36 1 0.000181975 -0.000140140 0.000171161 37 1 -0.000210801 -0.000251882 0.000079343 38 1 -0.000392931 0.000080917 0.000100616 39 1 -0.000335294 0.000191402 0.000043915 40 1 0.000191261 0.000250508 0.000044408 41 8 -0.011865210 0.000021832 0.007398658 42 1 -0.000729875 0.000070478 0.002444623 43 1 0.000506967 0.000452519 0.000970782 44 1 0.000219967 -0.000867568 0.000405311 ------------------------------------------------------------------- Cartesian Forces: Max 0.027047435 RMS 0.005281013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035003348 RMS 0.005972592 Search for a local minimum. Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.54D-03 DEPred=-7.99D-03 R= 4.43D-01 Trust test= 4.43D-01 RLast= 5.30D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00242 0.00282 0.00368 0.00369 Eigenvalues --- 0.00369 0.00369 0.00726 0.00978 0.01267 Eigenvalues --- 0.01300 0.01303 0.01313 0.01415 0.01561 Eigenvalues --- 0.01758 0.01764 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 0.01766 Eigenvalues --- 0.01767 0.01768 0.01772 0.01787 0.02679 Eigenvalues --- 0.04459 0.07363 0.09858 0.09902 0.10283 Eigenvalues --- 0.10308 0.15370 0.15944 0.15985 0.15991 Eigenvalues --- 0.15993 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16036 0.16126 0.21044 Eigenvalues --- 0.21866 0.21998 0.22002 0.22022 0.22458 Eigenvalues --- 0.22637 0.23434 0.23665 0.23972 0.24714 Eigenvalues --- 0.24770 0.24894 0.24937 0.25006 0.25094 Eigenvalues --- 0.25942 0.26482 0.27413 0.28364 0.28458 Eigenvalues --- 0.28598 0.32075 0.32372 0.32479 0.34542 Eigenvalues --- 0.34769 0.34800 0.34808 0.34811 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34821 0.35418 0.37163 0.38229 Eigenvalues --- 0.38262 0.38463 0.38519 0.40484 0.40980 Eigenvalues --- 0.41175 0.41578 0.41719 0.41751 0.41784 Eigenvalues --- 0.41789 0.41790 0.41802 0.41849 0.41914 Eigenvalues --- 0.51409 0.68128 0.73870 0.83798 1.59917 Eigenvalues --- 2.99862 RFO step: Lambda=-5.24710075D-03 EMin= 2.31303118D-03 Quartic linear search produced a step of -0.30337. Iteration 1 RMS(Cart)= 0.09129700 RMS(Int)= 0.00148655 Iteration 2 RMS(Cart)= 0.00345628 RMS(Int)= 0.00013148 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00013146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74979 -0.01347 -0.01131 -0.01304 -0.02435 2.72543 R2 2.06024 -0.00020 -0.00009 -0.00036 -0.00044 2.05980 R3 2.06339 0.00046 0.00093 -0.00036 0.00057 2.06396 R4 2.06300 0.00066 0.00098 0.00005 0.00103 2.06403 R5 2.59643 -0.01703 -0.01858 -0.01100 -0.02958 2.56685 R6 2.82772 -0.00407 0.01065 -0.00935 0.00130 2.82902 R7 2.30979 -0.01368 -0.00286 -0.00848 -0.01133 2.29846 R8 2.69863 -0.00672 -0.00208 -0.00821 -0.01015 2.68848 R9 2.68382 -0.01282 0.00246 -0.00623 -0.00373 2.68009 R10 2.64471 -0.00189 0.00188 -0.00805 -0.00607 2.63865 R11 2.84427 -0.00227 -0.00063 -0.00809 -0.00872 2.83555 R12 2.61959 0.00421 0.00004 0.00124 0.00124 2.62084 R13 2.05196 -0.00027 -0.00009 -0.00059 -0.00068 2.05128 R14 2.63315 0.00413 0.00162 0.00191 0.00339 2.63654 R15 2.05373 -0.00072 -0.00017 -0.00158 -0.00174 2.05199 R16 2.69053 -0.00218 -0.00598 -0.00266 -0.00874 2.68179 R17 2.83147 -0.00215 -0.00491 -0.00269 -0.00760 2.82387 R18 2.84811 -0.00089 0.01095 -0.00179 0.00916 2.85727 R19 2.58341 -0.02176 -0.01552 -0.03037 -0.04589 2.53752 R20 2.31214 -0.01566 -0.00269 -0.00868 -0.01137 2.30076 R21 2.75945 -0.01422 -0.01298 -0.01414 -0.02711 2.73233 R22 2.06073 -0.00047 -0.00016 -0.00094 -0.00110 2.05962 R23 2.06292 0.00062 0.00106 0.00002 0.00109 2.06401 R24 2.06193 0.00070 0.00128 0.00002 0.00130 2.06323 R25 2.65895 -0.00364 -0.00506 -0.00221 -0.00728 2.65168 R26 2.65985 -0.00355 0.00026 -0.00772 -0.00747 2.65237 R27 2.63848 -0.00233 0.00083 -0.00602 -0.00518 2.63330 R28 2.05297 0.00018 0.00050 -0.00025 0.00025 2.05322 R29 2.64789 -0.00473 -0.00269 -0.00748 -0.01015 2.63774 R30 2.05405 -0.00019 0.00009 -0.00058 -0.00049 2.05356 R31 2.64135 -0.00234 0.00137 -0.00627 -0.00489 2.63646 R32 2.05465 -0.00056 -0.00031 -0.00097 -0.00129 2.05336 R33 2.64596 -0.00497 -0.00433 -0.00595 -0.01029 2.63567 R34 2.05468 -0.00026 -0.00003 -0.00065 -0.00068 2.05400 R35 2.04728 0.00183 0.00334 -0.00314 0.00021 2.04749 R36 2.64988 -0.00255 0.00003 -0.00562 -0.00560 2.64428 R37 2.65380 -0.00270 -0.00127 -0.00485 -0.00612 2.64768 R38 2.64537 -0.00395 -0.00230 -0.00630 -0.00860 2.63678 R39 2.05425 -0.00029 0.00000 -0.00072 -0.00072 2.05353 R40 2.64246 -0.00318 -0.00057 -0.00623 -0.00680 2.63566 R41 2.05484 -0.00034 -0.00006 -0.00078 -0.00084 2.05400 R42 2.64567 -0.00335 -0.00170 -0.00585 -0.00754 2.63813 R43 2.05462 -0.00040 -0.00023 -0.00078 -0.00101 2.05361 R44 2.64169 -0.00390 -0.00099 -0.00712 -0.00811 2.63358 R45 2.05485 -0.00033 -0.00006 -0.00073 -0.00080 2.05406 R46 2.05413 -0.00021 0.00008 -0.00063 -0.00055 2.05358 A1 1.84931 -0.00356 -0.00132 -0.01368 -0.01502 1.83429 A2 1.92949 -0.00091 0.00043 -0.00140 -0.00099 1.92849 A3 1.92755 -0.00012 0.00026 0.00189 0.00214 1.92969 A4 1.92909 0.00165 0.00077 0.00314 0.00388 1.93297 A5 1.92926 0.00171 0.00033 0.00563 0.00595 1.93521 A6 1.89913 0.00114 -0.00045 0.00413 0.00367 1.90279 A7 2.01210 -0.00485 -0.00045 0.00403 0.00357 2.01567 A8 2.02091 -0.02268 -0.00340 -0.02086 -0.02417 1.99674 A9 2.09962 0.01265 0.00511 0.02300 0.02819 2.12780 A10 2.16222 0.01009 -0.00182 -0.00184 -0.00358 2.15864 A11 2.02785 0.01821 -0.00933 -0.00168 -0.01167 2.01618 A12 2.17890 -0.02643 0.01109 -0.00188 0.00855 2.18745 A13 2.07432 0.00828 -0.00151 0.00699 0.00521 2.07952 A14 2.08802 -0.00668 0.00160 -0.00501 -0.00342 2.08460 A15 2.19189 0.00275 0.00271 -0.00423 -0.00202 2.18987 A16 2.00122 0.00399 -0.00397 0.01183 0.00735 2.00856 A17 2.11558 0.00081 -0.00044 0.00057 0.00027 2.11585 A18 2.07350 -0.00098 -0.00157 -0.00140 -0.00308 2.07042 A19 2.09380 0.00018 0.00209 0.00114 0.00312 2.09692 A20 2.10422 0.00213 -0.00358 0.00559 0.00185 2.10608 A21 2.09051 -0.00021 0.00607 -0.00189 0.00413 2.09464 A22 2.08778 -0.00190 -0.00230 -0.00301 -0.00536 2.08241 A23 2.09025 -0.00863 0.00438 -0.01067 -0.00604 2.08421 A24 2.04839 0.00003 0.00466 0.00321 0.00836 2.05675 A25 2.14450 0.00860 -0.01058 0.00781 -0.00228 2.14223 A26 2.09351 0.00414 -0.00128 0.00316 0.00186 2.09537 A27 2.24785 -0.03500 0.00738 -0.00970 -0.00235 2.24549 A28 1.93843 0.03090 -0.00568 0.00742 0.00173 1.94015 A29 2.09634 -0.02714 -0.01149 -0.00914 -0.02066 2.07568 A30 2.04361 0.02238 0.01146 0.00147 0.01290 2.05651 A31 2.14323 0.00476 0.00003 0.00769 0.00769 2.15092 A32 2.00624 -0.00726 -0.00059 -0.00869 -0.00928 1.99696 A33 1.84848 -0.00374 -0.00091 -0.01425 -0.01518 1.83330 A34 1.92166 0.00020 0.00210 0.00084 0.00293 1.92459 A35 1.92695 -0.00111 0.00089 -0.00395 -0.00307 1.92388 A36 1.93200 0.00157 -0.00012 0.00509 0.00496 1.93696 A37 1.93149 0.00184 -0.00009 0.00547 0.00534 1.93683 A38 1.90302 0.00113 -0.00178 0.00628 0.00449 1.90751 A39 2.09245 -0.00066 0.01585 -0.01410 0.00180 2.09425 A40 2.12575 -0.00018 -0.02216 0.01836 -0.00380 2.12195 A41 2.06199 0.00083 0.00565 -0.00291 0.00272 2.06471 A42 2.11303 -0.00072 -0.00477 0.00291 -0.00188 2.11115 A43 2.08896 -0.00068 -0.00112 -0.00336 -0.00447 2.08449 A44 2.08057 0.00141 0.00605 0.00066 0.00670 2.08728 A45 2.09912 -0.00029 0.00073 -0.00168 -0.00093 2.09819 A46 2.08739 0.00015 -0.00020 0.00080 0.00059 2.08798 A47 2.09664 0.00015 -0.00052 0.00090 0.00037 2.09701 A48 2.08195 0.00058 0.00227 -0.00041 0.00188 2.08383 A49 2.10021 -0.00031 -0.00082 -0.00045 -0.00128 2.09893 A50 2.10100 -0.00027 -0.00144 0.00088 -0.00058 2.10043 A51 2.10153 -0.00017 -0.00240 0.00206 -0.00037 2.10116 A52 2.09473 0.00033 -0.00002 0.00084 0.00081 2.09555 A53 2.08669 -0.00015 0.00248 -0.00273 -0.00026 2.08643 A54 2.10859 -0.00023 -0.00145 0.00012 -0.00131 2.10728 A55 2.09295 -0.00045 -0.00630 0.00205 -0.00416 2.08879 A56 2.08159 0.00068 0.00763 -0.00219 0.00553 2.08712 A57 2.09784 -0.00023 0.00204 -0.00236 -0.00031 2.09753 A58 2.10116 0.00062 -0.00137 0.00325 0.00189 2.10306 A59 2.07778 -0.00039 -0.00121 -0.00069 -0.00190 2.07589 A60 2.10265 0.00008 0.00056 0.00019 0.00074 2.10339 A61 2.08536 -0.00000 -0.00025 -0.00021 -0.00045 2.08491 A62 2.09511 -0.00007 -0.00032 0.00001 -0.00030 2.09481 A63 2.09793 0.00007 0.00038 -0.00011 0.00028 2.09821 A64 2.08968 -0.00023 -0.00077 -0.00041 -0.00118 2.08850 A65 2.09557 0.00016 0.00038 0.00052 0.00090 2.09647 A66 2.08723 0.00005 -0.00065 0.00034 -0.00032 2.08692 A67 2.09750 0.00006 0.00049 0.00007 0.00056 2.09806 A68 2.09844 -0.00012 0.00016 -0.00041 -0.00025 2.09819 A69 2.09831 0.00007 0.00032 -0.00021 0.00010 2.09842 A70 2.09581 0.00004 0.00031 0.00017 0.00048 2.09629 A71 2.08905 -0.00011 -0.00063 0.00004 -0.00058 2.08847 A72 2.10231 0.00012 0.00059 0.00040 0.00099 2.10330 A73 2.08609 -0.00004 -0.00028 -0.00009 -0.00037 2.08572 A74 2.09477 -0.00008 -0.00031 -0.00031 -0.00061 2.09415 D1 3.13781 0.00021 -0.00024 0.00707 0.00681 -3.13857 D2 -1.05475 -0.00042 0.00013 0.00192 0.00206 -1.05269 D3 1.04803 0.00034 0.00001 0.00741 0.00741 1.05544 D4 3.11709 0.00151 0.01204 0.03529 0.04744 -3.11866 D5 0.00614 -0.00066 -0.00997 0.02468 0.01461 0.02075 D6 -2.83322 -0.00085 -0.04795 0.02443 -0.02339 -2.85661 D7 0.23735 0.00046 -0.04330 0.08191 0.03859 0.27594 D8 0.27650 0.00142 -0.02525 0.03593 0.01071 0.28721 D9 -2.93612 0.00273 -0.02059 0.09341 0.07269 -2.86343 D10 3.05417 0.00135 0.02327 0.08236 0.10524 -3.12377 D11 -0.01463 0.00020 0.01621 0.03613 0.05227 0.03764 D12 -0.02088 0.00166 0.01845 0.02886 0.04714 0.02627 D13 -3.08968 0.00050 0.01139 -0.01737 -0.00583 -3.09551 D14 -3.05297 -0.00363 -0.03424 -0.08843 -0.12298 3.10724 D15 -0.00827 -0.00126 -0.02783 -0.07529 -0.10340 -0.11167 D16 0.01586 -0.00196 -0.02968 -0.02988 -0.05956 -0.04370 D17 3.06056 0.00040 -0.02326 -0.01673 -0.03997 3.02058 D18 0.00101 -0.00024 0.00776 -0.01023 -0.00253 -0.00151 D19 -3.11400 -0.00096 -0.00408 -0.02358 -0.02761 3.14158 D20 3.07748 0.00080 0.01424 0.03057 0.04478 3.12226 D21 -0.03753 0.00008 0.00240 0.01722 0.01970 -0.01783 D22 -1.83987 0.00048 0.00754 0.02895 0.03651 -1.80336 D23 1.42419 0.00051 0.01246 0.02707 0.03955 1.46375 D24 1.37134 -0.00022 0.00066 -0.01469 -0.01405 1.35729 D25 -1.64778 -0.00020 0.00558 -0.01656 -0.01100 -1.65879 D26 0.02450 -0.00091 -0.02285 -0.00784 -0.03053 -0.00602 D27 3.12647 -0.00041 -0.01417 0.01234 -0.00167 3.12480 D28 3.13921 -0.00020 -0.01085 0.00562 -0.00516 3.13404 D29 -0.04201 0.00030 -0.00216 0.02580 0.02370 -0.01832 D30 -0.02931 0.00064 0.01112 0.00690 0.01783 -0.01147 D31 3.10230 -0.00016 -0.01861 0.04469 0.02643 3.12873 D32 -3.13133 0.00010 0.00239 -0.01328 -0.01104 3.14081 D33 0.00027 -0.00069 -0.02734 0.02452 -0.00244 -0.00217 D34 0.00896 0.00091 0.01533 0.01231 0.02750 0.03645 D35 -3.05175 0.00219 0.00946 0.00221 0.01133 -3.04042 D36 -3.12208 0.00181 0.04575 -0.02762 0.01840 -3.10368 D37 0.10040 0.00309 0.03988 -0.03773 0.00223 0.10263 D38 0.86229 0.00196 -0.00108 0.04286 0.04192 0.90421 D39 -2.19471 0.00199 0.00660 0.02403 0.03083 -2.16388 D40 -2.28962 0.00103 -0.03080 0.08181 0.05080 -2.23882 D41 0.93656 0.00106 -0.02312 0.06298 0.03972 0.97627 D42 1.22264 0.00062 0.02186 -0.01186 0.00999 1.23263 D43 -1.91717 -0.00007 0.02141 -0.02616 -0.00478 -1.92195 D44 -2.00890 0.00196 0.02791 0.00025 0.02819 -1.98071 D45 1.13448 0.00127 0.02746 -0.01406 0.01342 1.14790 D46 3.14006 0.00003 0.00509 0.00917 0.01427 -3.12886 D47 -0.00343 0.00077 0.00557 0.02432 0.02989 0.02646 D48 3.13264 -0.00010 0.00104 -0.00624 -0.00517 3.12748 D49 -1.06117 -0.00030 0.00149 -0.00803 -0.00654 -1.06770 D50 1.04102 0.00052 0.00121 -0.00220 -0.00103 1.03999 D51 -3.07974 -0.00002 0.01364 -0.01507 -0.00174 -3.08148 D52 0.10011 -0.00019 0.00679 -0.02146 -0.01492 0.08519 D53 -0.01968 -0.00010 0.00453 0.00413 0.00868 -0.01100 D54 -3.12300 -0.00026 -0.00233 -0.00226 -0.00451 -3.12751 D55 3.07768 -0.00011 -0.01177 0.01190 -0.00009 3.07760 D56 -0.05224 0.00007 -0.02495 0.01301 -0.01224 -0.06448 D57 0.01926 -0.00000 -0.00493 -0.00606 -0.01096 0.00830 D58 -3.11067 0.00017 -0.01811 -0.00495 -0.02311 -3.13378 D59 0.01128 0.00007 -0.00051 -0.00169 -0.00225 0.00903 D60 -3.12072 -0.00008 -0.00308 -0.00439 -0.00747 -3.12819 D61 3.11479 0.00020 0.00625 0.00458 0.01071 3.12550 D62 -0.01721 0.00005 0.00367 0.00189 0.00549 -0.01172 D63 -0.00195 0.00004 -0.00321 0.00106 -0.00212 -0.00407 D64 3.13258 0.00009 -0.00055 0.00493 0.00439 3.13697 D65 3.13000 0.00020 -0.00062 0.00377 0.00312 3.13312 D66 -0.01866 0.00024 0.00204 0.00764 0.00964 -0.00902 D67 0.00159 -0.00015 0.00277 -0.00296 -0.00018 0.00141 D68 3.11960 0.00009 0.00692 0.00549 0.01237 3.13197 D69 -3.13294 -0.00019 0.00011 -0.00682 -0.00669 -3.13963 D70 -0.01493 0.00005 0.00426 0.00163 0.00585 -0.00908 D71 -0.01052 0.00014 0.00137 0.00553 0.00688 -0.00364 D72 3.11948 -0.00004 0.01472 0.00445 0.01896 3.13844 D73 -3.12863 -0.00011 -0.00275 -0.00293 -0.00562 -3.13425 D74 0.00137 -0.00029 0.01060 -0.00401 0.00646 0.00783 D75 -3.03963 -0.00013 0.00435 -0.00743 -0.00310 -3.04273 D76 0.11381 -0.00012 0.00440 -0.00617 -0.00178 0.11202 D77 -0.01888 -0.00008 -0.00053 -0.00530 -0.00583 -0.02471 D78 3.13456 -0.00007 -0.00048 -0.00404 -0.00452 3.13004 D79 3.03775 0.00006 -0.00397 0.00639 0.00239 3.04015 D80 -0.10929 0.00010 -0.00475 0.00772 0.00295 -0.10634 D81 0.01724 0.00008 0.00064 0.00465 0.00530 0.02253 D82 -3.12981 0.00012 -0.00014 0.00599 0.00585 -3.12395 D83 0.01012 0.00004 0.00046 0.00212 0.00258 0.01269 D84 -3.13430 0.00004 0.00005 0.00232 0.00238 -3.13193 D85 3.13980 0.00003 0.00041 0.00085 0.00126 3.14105 D86 -0.00462 0.00003 0.00000 0.00105 0.00105 -0.00357 D87 0.00056 0.00002 -0.00046 0.00179 0.00133 0.00189 D88 3.13819 -0.00000 -0.00000 -0.00056 -0.00056 3.13762 D89 -3.13820 0.00002 -0.00006 0.00159 0.00153 -3.13666 D90 -0.00057 -0.00000 0.00040 -0.00076 -0.00036 -0.00093 D91 -0.00220 -0.00003 0.00057 -0.00243 -0.00186 -0.00406 D92 3.13440 -0.00003 0.00013 -0.00201 -0.00188 3.13253 D93 -3.13982 -0.00001 0.00011 -0.00008 0.00003 -3.13979 D94 -0.00322 -0.00001 -0.00033 0.00035 0.00001 -0.00321 D95 -0.00681 -0.00002 -0.00068 -0.00081 -0.00150 -0.00831 D96 3.14026 -0.00007 0.00010 -0.00216 -0.00206 3.13820 D97 3.13975 -0.00002 -0.00024 -0.00124 -0.00149 3.13827 D98 0.00364 -0.00006 0.00054 -0.00259 -0.00205 0.00159 Item Value Threshold Converged? Maximum Force 0.035003 0.000450 NO RMS Force 0.005973 0.000300 NO Maximum Displacement 0.464179 0.001800 NO RMS Displacement 0.091214 0.001200 NO Predicted change in Energy=-3.457414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410737 0.411121 -0.139436 2 8 0 0.294945 0.420412 1.298116 3 6 0 1.399830 0.014852 1.976187 4 6 0 1.242783 0.004442 3.464941 5 6 0 2.454008 -0.058523 4.208581 6 6 0 2.401848 -0.094221 5.603461 7 6 0 1.190696 -0.067653 6.278636 8 6 0 -0.013501 0.003019 5.577571 9 6 0 0.007782 0.062091 4.159820 10 6 0 -1.381027 0.275666 3.601478 11 8 0 -1.948888 -0.704323 2.880185 12 6 0 -3.268934 -0.390631 2.380517 13 1 0 -3.573708 -1.270864 1.814657 14 1 0 -3.953245 -0.203320 3.210934 15 1 0 -3.229923 0.492053 1.739112 16 8 0 -1.934940 1.332342 3.844277 17 6 0 -1.281732 0.011139 6.367847 18 6 0 -1.448523 0.927792 7.417092 19 6 0 -2.592432 0.906460 8.212583 20 6 0 -3.591023 -0.041114 7.981791 21 6 0 -3.434889 -0.961926 6.945363 22 6 0 -2.291395 -0.938541 6.147139 23 1 0 -2.182267 -1.661634 5.347660 24 1 0 -4.201520 -1.710222 6.761671 25 1 0 -4.481325 -0.061109 8.604403 26 1 0 -2.704965 1.634475 9.011486 27 1 0 -0.684492 1.679298 7.596029 28 1 0 1.172485 -0.112048 7.363439 29 1 0 3.333963 -0.142203 6.157675 30 6 0 3.835622 -0.067516 3.623274 31 6 0 4.562385 -1.261250 3.553766 32 6 0 5.888814 -1.258993 3.120744 33 6 0 6.509512 -0.061320 2.766366 34 6 0 5.795802 1.135578 2.849854 35 6 0 4.470158 1.133512 3.279827 36 1 0 3.919297 2.067887 3.346340 37 1 0 6.273562 2.074995 2.583912 38 1 0 7.543726 -0.059269 2.432654 39 1 0 6.437568 -2.195483 3.063506 40 1 0 4.081731 -2.196295 3.828611 41 8 0 2.422094 -0.311239 1.403466 42 1 0 -0.554022 0.763620 -0.504249 43 1 0 1.213600 1.077307 -0.462717 44 1 0 0.618461 -0.598363 -0.501070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442238 0.000000 3 C 2.368796 1.358319 0.000000 4 C 3.721455 2.401366 1.497051 0.000000 5 C 4.827088 3.655371 2.469870 1.422684 0.000000 6 C 6.099243 4.820776 3.764712 2.434427 1.396311 7 C 6.482994 5.083911 4.308319 2.815100 2.425111 8 C 5.747234 4.310811 3.868800 2.457938 2.822502 9 C 4.332182 2.898311 2.590035 1.418241 2.449683 10 C 4.150085 2.852246 3.231526 2.641322 3.897146 11 O 3.991260 2.966944 3.542363 3.321303 4.644049 12 C 4.531330 3.811905 4.703749 4.657000 6.016991 13 H 4.745878 4.253670 5.139575 5.248660 6.598030 14 H 5.535960 4.700535 5.497964 5.206380 6.486074 15 H 4.097547 3.553069 4.660315 4.818854 6.221614 16 O 4.713896 3.505273 4.043047 3.464843 4.618450 17 C 6.735664 5.324996 5.145626 3.847087 4.315441 18 C 7.799032 6.382709 6.208866 4.869825 5.147533 19 C 8.889353 7.508864 7.458268 6.169491 6.513815 20 C 9.064928 7.745015 7.808907 6.615866 7.125995 21 C 8.177315 6.907527 7.001523 5.909977 6.556312 22 C 6.974535 5.661178 5.650747 4.535837 5.201085 23 H 6.413128 5.183658 5.197005 4.248695 5.036121 24 H 8.567281 7.389739 7.566496 6.591581 7.317269 25 H 10.030454 8.742223 8.861547 7.693100 8.211096 26 H 9.743899 8.364776 8.304694 7.000420 7.249078 27 H 7.914873 6.496753 6.220724 4.856482 4.934066 28 H 7.559571 6.151564 5.393540 3.900871 3.405627 29 H 6.964555 5.759121 4.609813 3.412528 2.140161 30 C 5.110472 4.263898 2.941558 2.598665 1.500507 31 C 5.802822 5.111456 3.757518 3.553818 2.514078 32 C 6.589946 6.118312 4.804547 4.827043 3.797685 33 C 6.772145 6.403801 5.170981 5.313263 4.304313 34 C 6.201583 5.760103 4.619945 4.731573 3.799948 35 C 5.356502 4.676334 3.518209 3.424181 2.519602 36 H 5.215889 4.477200 3.527036 3.381656 2.722527 37 H 6.675164 6.335202 5.326048 5.511093 4.666953 38 H 7.597135 7.352693 6.161276 6.385261 5.390654 39 H 7.305882 6.905890 5.607731 5.655670 4.663319 40 H 6.001684 5.252648 3.938685 3.610418 2.713656 41 O 2.635889 2.251927 1.216292 2.395852 2.816656 42 H 1.090001 2.021647 3.245112 4.422594 5.651100 43 H 1.092201 2.091882 2.666786 4.071657 4.964852 44 H 1.092240 2.092758 2.668965 4.059852 5.083451 6 7 8 9 10 6 C 0.000000 7 C 1.386887 0.000000 8 C 2.417444 1.395197 0.000000 9 C 2.800015 2.430123 1.419141 0.000000 10 C 4.295916 3.728109 2.418555 1.512002 0.000000 11 O 5.168884 4.670311 3.394400 2.460369 1.342798 12 C 6.529395 5.931943 4.579734 3.756028 2.344972 13 H 7.172642 6.638853 5.334545 4.483707 3.223714 14 H 6.791414 5.990770 4.600558 4.081735 2.645422 15 H 6.855199 6.361008 5.031729 4.065394 2.633182 16 O 4.892601 4.201867 2.909181 2.342493 1.217512 17 C 3.763529 2.475291 1.494326 2.557504 2.780761 18 C 4.377113 3.041787 2.509647 3.671523 3.871528 19 C 5.722912 4.359026 3.796101 4.888656 4.809126 20 C 6.447773 5.076049 4.310555 5.250667 4.916459 21 C 6.051539 4.758181 3.808920 4.545310 4.114797 22 C 4.799479 3.591754 2.529772 3.199518 2.963690 23 H 4.851426 3.845046 2.743625 3.029606 2.728420 24 H 6.896186 5.657504 4.677263 5.256324 4.678222 25 H 7.508983 6.130340 5.396970 6.318353 5.895298 26 H 6.378288 5.053898 4.658047 5.776681 5.733006 27 H 4.079362 2.881613 2.708194 3.860328 4.290895 28 H 2.146899 1.085864 2.146888 3.413215 4.563233 29 H 1.085492 2.147972 3.400459 3.885439 5.379580 30 C 2.444905 3.747876 4.317406 3.867433 5.227970 31 C 3.198613 4.496429 5.160707 4.781521 6.139098 32 C 4.436160 5.784798 6.516594 6.116492 7.445594 33 C 4.992304 6.373844 7.103289 6.650522 7.941762 34 C 4.540229 5.866115 6.516988 6.030718 7.267136 35 C 3.344325 4.603317 5.163414 4.672808 5.922476 36 H 3.474472 4.539179 4.970812 4.470449 5.600945 37 H 5.367807 6.639085 7.265139 6.767220 7.928793 38 H 6.041039 7.426482 8.185723 7.732289 9.007194 39 H 5.210922 6.511097 7.264311 6.902223 8.217445 40 H 3.223478 4.346472 4.966564 4.669803 6.000325 41 O 4.205647 5.034178 4.842936 3.683173 4.431640 42 H 6.839385 7.052842 6.152985 4.749875 4.216519 43 H 6.291497 6.837931 6.256593 4.883904 4.887985 44 H 6.379650 6.824479 6.140922 4.746896 4.646803 11 12 13 14 15 11 O 0.000000 12 C 1.445888 0.000000 13 H 2.023946 1.089906 0.000000 14 H 2.092330 1.092227 1.798135 0.000000 15 H 2.091510 1.091812 1.797713 1.781292 0.000000 16 O 2.253369 2.625028 3.685322 2.613989 2.610515 17 C 3.622260 4.473164 5.256256 4.141144 5.044989 18 C 4.847441 5.515363 6.382615 5.024421 5.966801 19 C 5.607427 6.012744 6.829136 5.300935 6.517972 20 C 5.400262 5.621403 6.288571 4.787336 6.275803 21 C 4.335923 4.603449 5.141873 3.845794 5.409355 22 C 3.293198 3.929788 4.530471 3.453055 4.728439 23 H 2.656943 3.405912 3.817187 3.135066 4.331002 24 H 4.599143 4.669642 5.006010 3.865246 5.569571 25 H 6.292348 6.349429 6.956144 5.421126 7.000302 26 H 6.605640 6.956211 7.809613 6.211449 7.380253 27 H 5.433188 6.177824 7.104596 5.784293 6.495556 28 H 5.494846 6.680818 7.393118 6.597328 7.167928 29 H 6.242310 7.610972 8.237208 7.860688 7.937920 30 C 5.866708 7.219665 7.721224 7.800956 7.333833 31 C 6.569670 7.966433 8.319892 8.587939 8.190671 32 C 7.860986 9.228561 9.552242 9.898924 9.387568 33 C 8.483569 9.791595 10.200004 10.473161 9.809081 34 C 7.960301 9.204295 9.728839 9.847180 9.116556 35 C 6.688910 7.938849 8.522413 8.529103 7.878865 36 H 6.506769 7.658184 8.344964 8.194732 7.495183 37 H 8.684531 9.857988 10.428579 10.496260 9.671381 38 H 9.525026 10.817862 11.200323 11.524184 10.810017 39 H 8.519965 9.896471 10.131149 10.581089 10.121129 40 H 6.284414 7.706469 7.969828 8.301464 8.065575 41 O 4.630410 5.774836 6.086016 6.627483 5.718673 42 H 3.943971 4.126126 4.316822 5.127600 3.502408 43 H 4.934626 5.507443 5.798160 6.467767 4.993543 44 H 4.246810 4.843401 4.836231 5.902163 4.584482 16 17 18 19 20 16 O 0.000000 17 C 2.922441 0.000000 18 C 3.628397 1.403206 0.000000 19 C 4.437991 2.433637 1.393481 0.000000 20 C 4.663476 2.817866 2.418258 1.395831 0.000000 21 C 4.138870 2.432379 2.781944 2.409657 1.395154 22 C 3.253789 1.403575 2.409650 2.785805 2.420817 23 H 3.359349 2.156366 3.395005 3.869254 3.398429 24 H 4.785997 3.412234 3.868810 3.397254 2.155764 25 H 5.575355 3.904459 3.403752 2.158154 1.086593 26 H 5.232998 3.413157 2.149451 1.086699 2.157074 27 H 3.969841 2.155895 1.086518 2.148872 3.399492 28 H 4.911910 2.651332 2.820253 3.991617 4.803998 29 H 5.940322 4.623021 5.059960 6.359600 7.161917 30 C 5.942039 5.807424 6.580720 7.958031 8.611179 31 C 7.001881 6.609972 7.473166 8.808800 9.358109 32 C 8.273430 7.973308 8.779359 10.126577 10.722888 33 C 8.626295 8.583671 9.270270 10.650975 11.367580 34 C 7.796920 7.983240 8.566392 9.958606 10.762614 35 C 6.432995 6.624185 7.224269 8.617646 9.405895 36 H 5.921238 6.356919 6.832592 8.211690 9.074149 37 H 8.337839 8.698284 9.181846 10.566611 11.442249 38 H 9.683717 9.663302 10.328574 11.708199 12.440896 39 H 9.118883 8.681903 9.534095 10.847854 11.375564 40 H 6.975087 6.331446 7.295260 8.566840 8.986927 41 O 5.257628 6.202203 7.258137 8.543555 8.916551 42 H 4.597832 6.951366 7.973376 8.953138 9.048969 43 H 5.341212 7.349830 8.318692 9.475015 9.779825 44 H 5.397177 7.152919 8.324593 9.407554 9.486264 21 22 23 24 25 21 C 0.000000 22 C 1.394736 0.000000 23 H 2.147396 1.083485 0.000000 24 H 1.086928 2.149818 2.465597 0.000000 25 H 2.158452 3.406439 4.295780 2.488680 0.000000 26 H 3.397492 3.872458 4.955922 4.299807 2.489212 27 H 3.868347 3.396248 4.296547 4.955248 4.296717 28 H 4.703720 3.763103 4.209388 5.638814 5.788623 29 H 6.863655 5.681454 5.778719 7.720557 8.189737 30 C 8.043418 6.683481 6.459854 8.783147 9.694498 31 C 8.691889 7.335123 6.990615 9.343354 10.427750 32 C 10.082034 8.727977 8.382341 10.736611 11.791745 33 C 10.824335 9.468639 9.207124 11.550219 12.445127 34 C 10.313990 8.976459 8.815499 11.106185 11.839183 35 C 8.961964 7.631087 7.506234 9.767706 10.483668 36 H 8.730223 7.446864 7.425880 9.585732 10.136582 37 H 11.067935 9.753793 9.648926 11.895751 12.509071 38 H 11.904173 10.549888 10.279095 12.626039 13.516374 39 H 10.679695 9.342563 8.933304 11.273957 12.428971 40 H 8.230273 6.897409 6.467692 8.800645 10.034597 41 O 8.089516 6.716615 6.211310 8.633642 9.978640 42 H 8.171513 7.082145 6.540481 8.498102 9.953464 43 H 8.980344 7.748473 7.265962 9.449108 10.767583 44 H 8.485941 7.265099 6.571322 8.787256 10.450173 26 27 28 29 30 26 H 0.000000 27 H 2.467354 0.000000 28 H 4.560814 2.590634 0.000000 29 H 6.911547 4.640551 2.475230 0.000000 30 C 8.643429 6.266225 4.591635 2.584652 0.000000 31 C 9.538674 7.246822 5.227399 3.088952 1.399291 32 C 10.813234 8.477623 6.446682 4.122794 2.426470 33 C 11.259833 8.837935 7.044112 4.646679 2.807850 34 C 10.510835 8.050840 6.580584 4.316833 2.426504 35 C 9.197025 6.745214 5.394623 3.346699 1.401093 36 H 8.727117 6.277399 5.332371 3.623633 2.154911 37 H 11.050870 8.584429 7.324482 5.131178 3.407959 38 H 12.295750 9.868467 8.056559 5.621811 3.894571 39 H 11.559972 9.288780 7.109938 4.839649 3.407595 40 H 9.359285 7.206285 5.030189 3.194212 2.152774 41 O 9.378405 7.208394 6.092822 4.843818 2.642917 42 H 9.794598 8.152913 8.102354 7.766477 6.082451 43 H 10.267722 8.301117 7.916122 7.057814 4.988080 44 H 10.320826 8.511665 7.898984 7.205617 5.257579 31 32 33 34 35 31 C 0.000000 32 C 1.395323 0.000000 33 C 2.418912 1.394730 0.000000 34 C 2.785963 2.411639 1.396036 0.000000 35 C 2.412143 2.786032 2.418725 1.393633 0.000000 36 H 3.397019 3.872728 3.402809 2.153363 1.086705 37 H 3.872889 3.398778 2.157036 1.086961 2.150105 38 H 3.404415 2.156743 1.086723 2.157997 3.404005 39 H 2.151617 1.086931 2.155950 3.399040 3.872945 40 H 1.086683 2.155264 3.403029 3.872646 3.397007 41 O 3.179175 3.983143 4.315895 3.945533 3.130911 42 H 6.837046 7.664312 7.827577 7.190871 6.300670 43 H 5.728468 6.336964 6.306357 5.654477 4.961347 44 H 5.695231 6.428887 6.757888 6.406256 5.668346 36 37 38 39 40 36 H 0.000000 37 H 2.474654 0.000000 38 H 4.300710 2.488227 0.000000 39 H 4.959638 4.300452 2.486960 0.000000 40 H 4.294441 4.959569 4.301278 2.476965 0.000000 41 O 3.417106 4.682027 5.230090 4.736047 3.491298 42 H 6.044727 7.607388 8.653096 8.388533 7.001784 43 H 4.776082 5.990037 7.053048 7.101777 6.112131 44 H 5.727737 6.974534 7.540336 7.008495 5.770075 41 42 43 44 41 O 0.000000 42 H 3.694856 0.000000 43 H 2.621289 1.795720 0.000000 44 H 2.638710 1.797143 1.778632 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581359 3.924208 -0.395185 2 8 0 -0.853420 2.679176 -0.402203 3 6 0 -1.556761 1.588552 -0.001103 4 6 0 -0.769536 0.315261 0.011838 5 6 0 -1.538599 -0.880230 0.069918 6 6 0 -0.886720 -2.114460 0.107533 7 6 0 0.497540 -2.197422 0.087547 8 6 0 1.278776 -1.043334 0.021777 9 6 0 0.644909 0.224921 -0.039092 10 6 0 1.655078 1.330633 -0.246713 11 8 0 1.849137 2.225886 0.735108 12 6 0 2.823283 3.249004 0.427114 13 1 0 2.848198 3.890188 1.308113 14 1 0 3.800965 2.797797 0.244062 15 1 0 2.514161 3.810877 -0.456513 16 8 0 2.264566 1.353181 -1.300445 17 6 0 2.764302 -1.205263 0.020649 18 6 0 3.374125 -2.077402 -0.893943 19 6 0 4.749757 -2.297987 -0.866207 20 6 0 5.544826 -1.657818 0.085840 21 6 0 4.950146 -0.792609 1.004656 22 6 0 3.573713 -0.569379 0.974866 23 1 0 3.125118 0.102918 1.696473 24 1 0 5.557607 -0.295299 1.756378 25 1 0 6.616973 -1.832641 0.110824 26 1 0 5.201193 -2.968284 -1.592720 27 1 0 2.766960 -2.569298 -1.648868 28 1 0 0.984288 -3.167000 0.133327 29 1 0 -1.486397 -3.018189 0.151734 30 6 0 -3.037380 -0.952165 0.071624 31 6 0 -3.728099 -1.205964 1.261796 32 6 0 -5.111048 -1.391162 1.252698 33 6 0 -5.818256 -1.339914 0.051657 34 6 0 -5.133219 -1.104370 -1.141725 35 6 0 -3.752299 -0.916764 -1.132825 36 1 0 -3.222617 -0.736823 -2.064483 37 1 0 -5.674521 -1.071057 -2.083726 38 1 0 -6.894839 -1.487840 0.044276 39 1 0 -5.634817 -1.578549 2.186492 40 1 0 -3.180306 -1.246039 2.199450 41 8 0 -2.727830 1.660838 0.319426 42 1 0 -0.868648 4.671745 -0.743517 43 1 0 -2.441770 3.867894 -1.065576 44 1 0 -1.930246 4.158946 0.612865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3689801 0.1326042 0.1052716 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2226.5249254129 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.52D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002732 0.000419 -0.000306 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.08248650 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025210 0.000152963 0.004553572 2 8 0.000782701 0.000274865 0.005735045 3 6 -0.003610034 -0.001747980 -0.010008649 4 6 0.001121694 0.002414989 0.003329278 5 6 0.000048596 -0.000798298 -0.000394452 6 6 -0.000594374 0.000369835 0.000108226 7 6 0.001289223 -0.000264272 0.000068898 8 6 -0.001293765 0.001614775 -0.000843405 9 6 -0.003135911 -0.013468861 0.008327284 10 6 0.002672377 0.024354498 -0.012081985 11 8 0.005269490 -0.003770052 0.001730785 12 6 0.003457437 -0.001527920 0.001501829 13 1 -0.000141321 -0.000118415 -0.000060470 14 1 -0.000146089 0.000122801 0.000072859 15 1 0.000117304 0.000311615 -0.000075446 16 8 -0.001842223 -0.005451665 -0.004874314 17 6 0.000825387 -0.001919650 0.002628868 18 6 0.000859560 0.000590266 -0.000297140 19 6 -0.000797874 -0.000186553 0.000266191 20 6 0.000386873 0.000439544 0.000134733 21 6 -0.000282383 -0.000485601 -0.000292658 22 6 -0.000549242 0.000775400 0.001334136 23 1 0.000743740 -0.001820247 -0.000703948 24 1 -0.000035275 -0.000057159 -0.000042180 25 1 -0.000054311 -0.000049944 -0.000065310 26 1 0.000012656 0.000030571 0.000065843 27 1 0.000362052 -0.000133960 -0.000265393 28 1 -0.000303607 -0.000485999 0.000084820 29 1 0.000046194 0.000070186 0.000154771 30 6 -0.000054539 0.001138654 0.000998806 31 6 0.001038913 -0.000680478 0.000023471 32 6 -0.000571023 -0.000492678 0.000332901 33 6 0.000387404 0.000546688 -0.000130993 34 6 0.000670099 0.000025076 -0.000355015 35 6 -0.000740332 -0.000096473 -0.000347286 36 1 -0.000081738 0.000171363 0.000162680 37 1 0.000036302 0.000047352 0.000001162 38 1 0.000027656 0.000041971 -0.000055480 39 1 -0.000012650 -0.000071192 0.000001816 40 1 -0.000019652 0.000004676 -0.000016965 41 8 -0.006214200 0.000399621 -0.000574052 42 1 -0.000036831 -0.000030708 -0.000245425 43 1 0.000339415 0.000286594 0.000057105 44 1 0.000047509 -0.000526199 0.000055481 ------------------------------------------------------------------- Cartesian Forces: Max 0.024354498 RMS 0.003244824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032523822 RMS 0.004703708 Search for a local minimum. Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.16D-03 DEPred=-3.46D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.2000D+00 8.8958D-01 Trust test= 1.20D+00 RLast= 2.97D-01 DXMaxT set to 8.90D-01 ITU= 1 0 1 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00239 0.00278 0.00368 0.00369 Eigenvalues --- 0.00369 0.00374 0.00710 0.00985 0.01263 Eigenvalues --- 0.01294 0.01301 0.01348 0.01412 0.01673 Eigenvalues --- 0.01758 0.01759 0.01764 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 --- 0.01766 0.01769 0.01773 0.02073 0.02739 Eigenvalues --- 0.04494 0.07172 0.09863 0.09923 0.10374 Eigenvalues --- 0.10401 0.15335 0.15937 0.15973 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16048 0.16325 0.20842 Eigenvalues --- 0.21977 0.21996 0.22001 0.22085 0.22561 Eigenvalues --- 0.22611 0.23411 0.23553 0.23957 0.24739 Eigenvalues --- 0.24829 0.24937 0.25003 0.25021 0.25897 Eigenvalues --- 0.26067 0.26910 0.27353 0.28314 0.28588 Eigenvalues --- 0.29125 0.32154 0.32377 0.33192 0.34757 Eigenvalues --- 0.34771 0.34800 0.34810 0.34811 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.35068 0.35414 0.37078 0.38216 Eigenvalues --- 0.38244 0.38501 0.38678 0.40820 0.41126 Eigenvalues --- 0.41351 0.41591 0.41696 0.41766 0.41772 Eigenvalues --- 0.41789 0.41789 0.41814 0.41833 0.42861 Eigenvalues --- 0.47242 0.67334 0.74439 0.83547 1.49099 Eigenvalues --- 1.81290 RFO step: Lambda=-6.02535541D-03 EMin= 2.17638799D-03 Quartic linear search produced a step of 0.28626. Iteration 1 RMS(Cart)= 0.14264447 RMS(Int)= 0.00660515 Iteration 2 RMS(Cart)= 0.01810423 RMS(Int)= 0.00023597 Iteration 3 RMS(Cart)= 0.00030350 RMS(Int)= 0.00021596 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72543 -0.00438 -0.00697 -0.00621 -0.01319 2.71225 R2 2.05980 0.00010 -0.00013 -0.00040 -0.00052 2.05928 R3 2.06396 0.00041 0.00016 0.00015 0.00031 2.06428 R4 2.06403 0.00048 0.00030 0.00062 0.00091 2.06494 R5 2.56685 -0.00592 -0.00847 -0.01094 -0.01941 2.54744 R6 2.82902 -0.00050 0.00037 -0.00219 -0.00181 2.82720 R7 2.29846 -0.00506 -0.00324 -0.00612 -0.00936 2.28910 R8 2.68848 -0.00132 -0.00291 -0.00163 -0.00452 2.68397 R9 2.68009 -0.01112 -0.00107 -0.01203 -0.01309 2.66699 R10 2.63865 0.00152 -0.00174 -0.00213 -0.00386 2.63479 R11 2.83555 0.00038 -0.00250 -0.00391 -0.00641 2.82914 R12 2.62084 0.00293 0.00036 0.00511 0.00546 2.62629 R13 2.05128 0.00012 -0.00019 0.00042 0.00022 2.05150 R14 2.63654 0.00274 0.00097 0.00151 0.00245 2.63900 R15 2.05199 0.00011 -0.00050 0.00054 0.00004 2.05203 R16 2.68179 0.00095 -0.00250 -0.00561 -0.00812 2.67366 R17 2.82387 0.00020 -0.00218 -0.00743 -0.00960 2.81427 R18 2.85727 -0.00156 0.00262 -0.00079 0.00184 2.85911 R19 2.53752 -0.00169 -0.01314 -0.01255 -0.02569 2.51184 R20 2.30076 -0.00487 -0.00326 -0.00193 -0.00519 2.29557 R21 2.73233 -0.00376 -0.00776 -0.00232 -0.01008 2.72225 R22 2.05962 0.00017 -0.00032 -0.00047 -0.00078 2.05884 R23 2.06401 0.00017 0.00031 -0.00075 -0.00044 2.06357 R24 2.06323 0.00030 0.00037 -0.00032 0.00006 2.06328 R25 2.65168 -0.00024 -0.00208 0.00225 0.00018 2.65186 R26 2.65237 0.00051 -0.00214 -0.00692 -0.00904 2.64333 R27 2.63330 0.00072 -0.00148 -0.00103 -0.00251 2.63078 R28 2.05322 0.00012 0.00007 0.00037 0.00044 2.05366 R29 2.63774 0.00009 -0.00291 0.00159 -0.00133 2.63641 R30 2.05356 0.00007 -0.00014 -0.00000 -0.00014 2.05342 R31 2.63646 0.00048 -0.00140 -0.00132 -0.00274 2.63372 R32 2.05336 0.00001 -0.00037 -0.00022 -0.00059 2.05278 R33 2.63567 -0.00005 -0.00295 0.00097 -0.00197 2.63370 R34 2.05400 0.00007 -0.00020 0.00010 -0.00009 2.05390 R35 2.04749 0.00181 0.00006 0.00351 0.00357 2.05106 R36 2.64428 0.00096 -0.00160 0.00090 -0.00069 2.64359 R37 2.64768 0.00018 -0.00175 -0.00053 -0.00226 2.64542 R38 2.63678 -0.00021 -0.00246 -0.00157 -0.00403 2.63275 R39 2.05353 0.00000 -0.00021 -0.00032 -0.00053 2.05301 R40 2.63566 0.00077 -0.00195 0.00069 -0.00127 2.63439 R41 2.05400 0.00005 -0.00024 -0.00009 -0.00033 2.05368 R42 2.63813 0.00003 -0.00216 -0.00102 -0.00319 2.63494 R43 2.05361 0.00004 -0.00029 0.00002 -0.00027 2.05334 R44 2.63358 0.00079 -0.00232 0.00073 -0.00159 2.63199 R45 2.05406 0.00006 -0.00023 -0.00003 -0.00026 2.05380 R46 2.05358 0.00020 -0.00016 0.00052 0.00036 2.05393 A1 1.83429 0.00046 -0.00430 0.00141 -0.00290 1.83139 A2 1.92849 -0.00027 -0.00028 -0.00279 -0.00309 1.92540 A3 1.92969 -0.00039 0.00061 -0.00279 -0.00219 1.92751 A4 1.93297 0.00004 0.00111 -0.00005 0.00104 1.93401 A5 1.93521 -0.00002 0.00170 0.00158 0.00328 1.93849 A6 1.90279 0.00018 0.00105 0.00250 0.00355 1.90634 A7 2.01567 -0.00274 0.00102 -0.00672 -0.00569 2.00998 A8 1.99674 -0.01485 -0.00692 -0.01534 -0.02384 1.97289 A9 2.12780 0.00366 0.00807 -0.00123 0.00527 2.13308 A10 2.15864 0.01119 -0.00102 0.01679 0.01416 2.17281 A11 2.01618 0.02210 -0.00334 0.02156 0.01807 2.03424 A12 2.18745 -0.02765 0.00245 -0.02786 -0.02556 2.16189 A13 2.07952 0.00555 0.00149 0.00615 0.00748 2.08701 A14 2.08460 -0.00554 -0.00098 -0.00696 -0.00804 2.07656 A15 2.18987 0.00358 -0.00058 -0.01301 -0.01371 2.17616 A16 2.00856 0.00195 0.00210 0.01955 0.02151 2.03007 A17 2.11585 0.00077 0.00008 0.00022 0.00023 2.11608 A18 2.07042 -0.00027 -0.00088 0.00195 0.00103 2.07145 A19 2.09692 -0.00050 0.00089 -0.00216 -0.00131 2.09561 A20 2.10608 0.00160 0.00053 0.00291 0.00335 2.10942 A21 2.09464 -0.00051 0.00118 -0.00220 -0.00103 2.09361 A22 2.08241 -0.00109 -0.00154 -0.00073 -0.00227 2.08014 A23 2.08421 -0.00615 -0.00173 -0.00787 -0.00967 2.07454 A24 2.05675 -0.00170 0.00239 0.01582 0.01824 2.07498 A25 2.14223 0.00785 -0.00065 -0.00795 -0.00858 2.13365 A26 2.09537 0.00376 0.00053 0.00575 0.00619 2.10156 A27 2.24549 -0.03252 -0.00067 -0.02552 -0.02625 2.21924 A28 1.94015 0.02876 0.00049 0.02055 0.02102 1.96117 A29 2.07568 -0.02189 -0.00591 -0.02387 -0.03047 2.04521 A30 2.05651 0.01744 0.00369 0.01869 0.02169 2.07820 A31 2.15092 0.00445 0.00220 0.00444 0.00597 2.15688 A32 1.99696 0.00049 -0.00266 -0.00162 -0.00428 1.99268 A33 1.83330 0.00019 -0.00435 -0.00148 -0.00584 1.82746 A34 1.92459 0.00011 0.00084 -0.00177 -0.00094 1.92366 A35 1.92388 -0.00026 -0.00088 -0.00520 -0.00610 1.91778 A36 1.93696 -0.00004 0.00142 0.00198 0.00339 1.94035 A37 1.93683 0.00008 0.00153 0.00265 0.00415 1.94098 A38 1.90751 -0.00008 0.00129 0.00349 0.00476 1.91228 A39 2.09425 -0.00063 0.00052 -0.01208 -0.01172 2.08254 A40 2.12195 0.00010 -0.00109 0.01058 0.00936 2.13132 A41 2.06471 0.00052 0.00078 0.00300 0.00373 2.06844 A42 2.11115 -0.00044 -0.00054 -0.00118 -0.00169 2.10946 A43 2.08449 -0.00024 -0.00128 -0.00248 -0.00379 2.08070 A44 2.08728 0.00067 0.00192 0.00362 0.00552 2.09279 A45 2.09819 -0.00004 -0.00027 -0.00169 -0.00195 2.09624 A46 2.08798 0.00001 0.00017 0.00070 0.00086 2.08884 A47 2.09701 0.00003 0.00011 0.00099 0.00109 2.09810 A48 2.08383 0.00035 0.00054 0.00087 0.00139 2.08522 A49 2.09893 -0.00008 -0.00037 -0.00046 -0.00082 2.09811 A50 2.10043 -0.00027 -0.00016 -0.00041 -0.00057 2.09986 A51 2.10116 -0.00031 -0.00011 0.00033 0.00022 2.10138 A52 2.09555 0.00019 0.00023 0.00243 0.00265 2.09820 A53 2.08643 0.00012 -0.00007 -0.00277 -0.00285 2.08358 A54 2.10728 -0.00008 -0.00037 -0.00136 -0.00172 2.10556 A55 2.08879 -0.00006 -0.00119 0.00166 0.00041 2.08919 A56 2.08712 0.00014 0.00158 -0.00029 0.00124 2.08835 A57 2.09753 0.00048 -0.00009 0.00065 0.00043 2.09796 A58 2.10306 -0.00030 0.00054 0.00228 0.00269 2.10575 A59 2.07589 -0.00017 -0.00054 0.00016 -0.00045 2.07544 A60 2.10339 0.00005 0.00021 -0.00019 0.00006 2.10345 A61 2.08491 -0.00004 -0.00013 -0.00023 -0.00037 2.08454 A62 2.09481 -0.00001 -0.00009 0.00041 0.00031 2.09512 A63 2.09821 0.00010 0.00008 -0.00001 0.00006 2.09827 A64 2.08850 -0.00010 -0.00034 -0.00018 -0.00052 2.08798 A65 2.09647 -0.00000 0.00026 0.00021 0.00046 2.09694 A66 2.08692 -0.00003 -0.00009 0.00073 0.00063 2.08755 A67 2.09806 0.00006 0.00016 0.00006 0.00022 2.09828 A68 2.09819 -0.00003 -0.00007 -0.00078 -0.00085 2.09735 A69 2.09842 -0.00003 0.00003 -0.00078 -0.00074 2.09767 A70 2.09629 0.00001 0.00014 -0.00005 0.00008 2.09637 A71 2.08847 0.00002 -0.00017 0.00082 0.00065 2.08913 A72 2.10330 0.00008 0.00028 0.00024 0.00055 2.10385 A73 2.08572 -0.00007 -0.00011 -0.00026 -0.00038 2.08534 A74 2.09415 -0.00001 -0.00018 0.00004 -0.00015 2.09400 D1 -3.13857 -0.00004 0.00195 0.00189 0.00383 -3.13474 D2 -1.05269 0.00013 0.00059 0.00119 0.00179 -1.05091 D3 1.05544 -0.00008 0.00212 0.00065 0.00277 1.05821 D4 -3.11866 0.00010 0.01358 -0.07248 -0.05858 3.10595 D5 0.02075 -0.00022 0.00418 0.03637 0.04023 0.06098 D6 -2.85661 0.00141 -0.00670 0.22813 0.22155 -2.63506 D7 0.27594 0.00090 0.01105 0.20957 0.22067 0.49660 D8 0.28721 0.00174 0.00306 0.11711 0.12013 0.40733 D9 -2.86343 0.00123 0.02081 0.09856 0.11924 -2.74419 D10 -3.12377 -0.00048 0.03013 -0.02194 0.00800 -3.11577 D11 0.03764 0.00009 0.01496 0.00486 0.01962 0.05726 D12 0.02627 0.00018 0.01350 -0.00441 0.00904 0.03530 D13 -3.09551 0.00076 -0.00167 0.02239 0.02065 -3.07486 D14 3.10724 -0.00014 -0.03520 0.02459 -0.01075 3.09648 D15 -0.11167 0.00111 -0.02960 0.03938 0.00949 -0.10218 D16 -0.04370 -0.00060 -0.01705 0.00548 -0.01162 -0.05532 D17 3.02058 0.00065 -0.01144 0.02027 0.00862 3.02920 D18 -0.00151 0.00026 -0.00072 0.00495 0.00423 0.00272 D19 3.14158 0.00006 -0.00790 0.00065 -0.00720 3.13437 D20 3.12226 -0.00023 0.01282 -0.01948 -0.00678 3.11548 D21 -0.01783 -0.00043 0.00564 -0.02378 -0.01822 -0.03605 D22 -1.80336 -0.00068 0.01045 -0.10281 -0.09238 -1.89574 D23 1.46375 -0.00076 0.01132 -0.13167 -0.12040 1.34335 D24 1.35729 -0.00005 -0.00402 -0.07679 -0.08076 1.27653 D25 -1.65879 -0.00013 -0.00315 -0.10565 -0.10878 -1.76756 D26 -0.00602 -0.00032 -0.00874 -0.00670 -0.01541 -0.02143 D27 3.12480 -0.00058 -0.00048 -0.00806 -0.00853 3.11627 D28 3.13404 -0.00012 -0.00148 -0.00233 -0.00381 3.13023 D29 -0.01832 -0.00038 0.00678 -0.00369 0.00307 -0.01525 D30 -0.01147 0.00015 0.00510 0.00798 0.01301 0.00154 D31 3.12873 -0.00074 0.00757 0.01275 0.02022 -3.13423 D32 3.14081 0.00040 -0.00316 0.00934 0.00618 -3.13619 D33 -0.00217 -0.00049 -0.00070 0.01411 0.01339 0.01122 D34 0.03645 0.00027 0.00787 -0.00747 0.00038 0.03683 D35 -3.04042 0.00162 0.00324 -0.01801 -0.01516 -3.05558 D36 -3.10368 0.00121 0.00527 -0.01251 -0.00711 -3.11079 D37 0.10263 0.00257 0.00064 -0.02304 -0.02265 0.07998 D38 0.90421 0.00151 0.01200 0.08837 0.10035 1.00456 D39 -2.16388 0.00172 0.00883 0.06392 0.07278 -2.09111 D40 -2.23882 0.00058 0.01454 0.09331 0.10782 -2.13100 D41 0.97627 0.00078 0.01137 0.06886 0.08025 1.05652 D42 1.23263 0.00115 0.00286 0.06798 0.07094 1.30357 D43 -1.92195 0.00082 -0.00137 0.00663 0.00522 -1.91673 D44 -1.98071 0.00167 0.00807 0.08136 0.08947 -1.89124 D45 1.14790 0.00134 0.00384 0.02002 0.02375 1.17165 D46 -3.12886 -0.00037 0.00408 -0.06550 -0.06122 3.09310 D47 0.02646 -0.00011 0.00856 -0.00074 0.00763 0.03409 D48 3.12748 0.00000 -0.00148 -0.00232 -0.00379 3.12369 D49 -1.06770 0.00013 -0.00187 -0.00174 -0.00361 -1.07132 D50 1.03999 -0.00007 -0.00029 -0.00192 -0.00223 1.03776 D51 -3.08148 -0.00008 -0.00050 -0.02803 -0.02839 -3.10987 D52 0.08519 0.00002 -0.00427 -0.02646 -0.03061 0.05458 D53 -0.01100 -0.00029 0.00248 -0.00403 -0.00155 -0.01255 D54 -3.12751 -0.00019 -0.00129 -0.00246 -0.00377 -3.13128 D55 3.07760 0.00001 -0.00003 0.02695 0.02709 3.10468 D56 -0.06448 0.00040 -0.00350 0.04423 0.04087 -0.02361 D57 0.00830 0.00025 -0.00314 0.00352 0.00036 0.00866 D58 -3.13378 0.00065 -0.00662 0.02080 0.01414 -3.11964 D59 0.00903 0.00012 -0.00065 -0.00004 -0.00067 0.00836 D60 -3.12819 0.00009 -0.00214 0.00029 -0.00185 -3.13004 D61 3.12550 0.00000 0.00307 -0.00170 0.00144 3.12694 D62 -0.01172 -0.00002 0.00157 -0.00136 0.00025 -0.01146 D63 -0.00407 0.00010 -0.00061 0.00462 0.00400 -0.00007 D64 3.13697 -0.00003 0.00126 0.00295 0.00420 3.14117 D65 3.13312 0.00012 0.00089 0.00428 0.00519 3.13831 D66 -0.00902 -0.00001 0.00276 0.00261 0.00538 -0.00364 D67 0.00141 -0.00014 -0.00005 -0.00513 -0.00519 -0.00378 D68 3.13197 -0.00022 0.00354 -0.00565 -0.00209 3.12988 D69 -3.13963 -0.00001 -0.00192 -0.00345 -0.00538 3.13817 D70 -0.00908 -0.00009 0.00168 -0.00398 -0.00228 -0.01136 D71 -0.00364 -0.00004 0.00197 0.00103 0.00303 -0.00061 D72 3.13844 -0.00044 0.00543 -0.01623 -0.01075 3.12769 D73 -3.13425 0.00004 -0.00161 0.00152 -0.00008 -3.13433 D74 0.00783 -0.00036 0.00185 -0.01574 -0.01386 -0.00603 D75 -3.04273 -0.00004 -0.00089 -0.02040 -0.02127 -3.06400 D76 0.11202 -0.00003 -0.00051 -0.02039 -0.02088 0.09114 D77 -0.02471 0.00003 -0.00167 0.00817 0.00649 -0.01822 D78 3.13004 0.00003 -0.00129 0.00818 0.00688 3.13692 D79 3.04015 0.00012 0.00069 0.02241 0.02311 3.06326 D80 -0.10634 0.00015 0.00085 0.02668 0.02753 -0.07880 D81 0.02253 -0.00001 0.00152 -0.00613 -0.00461 0.01792 D82 -3.12395 0.00003 0.00168 -0.00186 -0.00019 -3.12414 D83 0.01269 -0.00003 0.00074 -0.00524 -0.00449 0.00820 D84 -3.13193 -0.00000 0.00068 -0.00115 -0.00047 -3.13240 D85 3.14105 -0.00004 0.00036 -0.00525 -0.00489 3.13617 D86 -0.00357 -0.00000 0.00030 -0.00117 -0.00086 -0.00443 D87 0.00189 0.00001 0.00038 0.00014 0.00052 0.00241 D88 3.13762 0.00003 -0.00016 0.00230 0.00213 3.13975 D89 -3.13666 -0.00002 0.00044 -0.00396 -0.00352 -3.14019 D90 -0.00093 -0.00000 -0.00010 -0.00181 -0.00191 -0.00284 D91 -0.00406 0.00001 -0.00053 0.00189 0.00136 -0.00270 D92 3.13253 -0.00001 -0.00054 0.00089 0.00035 3.13288 D93 -3.13979 -0.00001 0.00001 -0.00027 -0.00026 -3.14005 D94 -0.00321 -0.00003 0.00000 -0.00127 -0.00127 -0.00447 D95 -0.00831 -0.00002 -0.00043 0.00114 0.00071 -0.00760 D96 3.13820 -0.00006 -0.00059 -0.00314 -0.00373 3.13447 D97 3.13827 0.00001 -0.00043 0.00214 0.00172 3.13998 D98 0.00159 -0.00003 -0.00059 -0.00214 -0.00273 -0.00114 Item Value Threshold Converged? Maximum Force 0.032524 0.000450 NO RMS Force 0.004704 0.000300 NO Maximum Displacement 0.962449 0.001800 NO RMS Displacement 0.151750 0.001200 NO Predicted change in Energy=-3.945045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476467 0.706489 -0.028511 2 8 0 0.377475 0.627228 1.401136 3 6 0 1.381386 -0.035710 2.009338 4 6 0 1.256405 -0.047817 3.500150 5 6 0 2.467654 -0.120533 4.238273 6 6 0 2.408539 -0.166397 5.630534 7 6 0 1.191592 -0.145441 6.301409 8 6 0 -0.011937 -0.051906 5.599290 9 6 0 0.025222 0.019765 4.186754 10 6 0 -1.345908 0.236513 3.584998 11 8 0 -1.895837 -0.788685 2.942086 12 6 0 -3.225243 -0.531916 2.450205 13 1 0 -3.514633 -1.451362 1.942401 14 1 0 -3.898892 -0.311268 3.280847 15 1 0 -3.208550 0.312836 1.758660 16 8 0 -1.916437 1.290956 3.780702 17 6 0 -1.290095 -0.023425 6.363066 18 6 0 -1.492788 0.976566 7.326491 19 6 0 -2.659464 1.011249 8.085272 20 6 0 -3.642913 0.038912 7.901512 21 6 0 -3.446886 -0.964220 6.954034 22 6 0 -2.280778 -0.995900 6.191426 23 1 0 -2.134900 -1.790038 5.466100 24 1 0 -4.200233 -1.734030 6.808557 25 1 0 -4.553753 0.064077 8.492908 26 1 0 -2.801179 1.800563 8.818522 27 1 0 -0.734861 1.743405 7.462626 28 1 0 1.168908 -0.205848 7.385378 29 1 0 3.336945 -0.228789 6.189745 30 6 0 3.836493 -0.114132 3.631974 31 6 0 4.610256 -1.279582 3.628768 32 6 0 5.918540 -1.258893 3.150290 33 6 0 6.474158 -0.070891 2.677702 34 6 0 5.713679 1.097761 2.689287 35 6 0 4.405614 1.077426 3.167216 36 1 0 3.818133 1.991768 3.180852 37 1 0 6.141358 2.030197 2.330347 38 1 0 7.495092 -0.054378 2.306109 39 1 0 6.503833 -2.174569 3.146503 40 1 0 4.178486 -2.208098 3.991680 41 8 0 2.330227 -0.473870 1.396916 42 1 0 -0.400908 1.272926 -0.339735 43 1 0 1.394540 1.223347 -0.317071 44 1 0 0.473857 -0.294284 -0.467246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435261 0.000000 3 C 2.350014 1.348048 0.000000 4 C 3.691711 2.373618 1.496091 0.000000 5 C 4.780611 3.602408 2.480992 1.420295 0.000000 6 C 6.043147 4.758453 3.766322 2.424873 1.394270 7 C 6.426903 5.027174 4.297667 2.803709 2.426002 8 C 5.699636 4.270523 3.850892 2.452570 2.829391 9 C 4.294609 2.872762 2.565813 1.411313 2.447001 10 C 4.074233 2.809263 3.161478 2.619175 3.885551 11 O 4.085072 3.089868 3.489582 3.285872 4.600716 12 C 4.623888 3.927307 4.654205 4.628381 5.981263 13 H 4.946685 4.445448 5.097015 5.211461 6.544455 14 H 5.579556 4.764599 5.438199 5.166680 6.440959 15 H 4.114401 3.617491 4.609972 4.806109 6.209314 16 O 4.536265 3.371187 3.971576 3.455134 4.628383 17 C 6.671265 5.274930 5.108024 3.831651 4.317969 18 C 7.618856 6.223324 6.128434 4.821651 5.140606 19 C 8.704046 7.351745 7.371674 6.122010 6.509046 20 C 8.961039 7.665803 7.743828 6.586565 7.126274 21 C 8.181681 6.927706 6.973117 5.906780 6.562694 22 C 7.013426 5.713819 5.641212 4.544611 5.208520 23 H 6.575913 5.355290 5.233655 4.289667 5.047605 24 H 8.635575 7.468009 7.554553 6.600286 7.326012 25 H 9.916168 8.656060 8.790479 7.661468 8.211953 26 H 9.497892 8.154641 8.199435 6.940142 7.240849 27 H 7.658959 6.262971 6.114091 4.782764 4.911906 28 H 7.501839 6.093565 5.382927 3.889424 3.405626 29 H 6.908241 5.694032 4.619230 3.405190 2.139072 30 C 5.036105 4.182232 2.943917 2.584305 1.497117 31 C 5.865866 5.149243 3.820389 3.575206 2.511102 32 C 6.601793 6.109042 4.835671 4.829556 3.793176 33 C 6.625723 6.267897 5.136562 5.282224 4.299990 34 C 5.913368 5.509611 4.529443 4.673023 3.797404 35 C 5.078234 4.421269 3.424282 3.360734 2.517530 36 H 4.808190 4.107005 3.379475 3.290032 2.720983 37 H 6.277532 6.004507 5.198880 5.435931 4.664968 38 H 7.435756 7.207221 6.120932 6.351928 5.386349 39 H 7.396645 6.959068 5.666332 5.673062 4.658515 40 H 6.193682 5.403487 4.058659 3.667011 2.710292 41 O 2.619449 2.241801 1.211339 2.399627 2.866539 42 H 1.089724 2.013316 3.226027 4.385860 5.579295 43 H 1.092368 2.083750 2.645293 4.025682 4.869163 44 H 1.092722 2.085503 2.650271 4.051340 5.113445 6 7 8 9 10 6 C 0.000000 7 C 1.389775 0.000000 8 C 2.423384 1.396496 0.000000 9 C 2.792733 2.420636 1.414842 0.000000 10 C 4.294465 3.736802 2.433113 1.512974 0.000000 11 O 5.112989 4.607715 3.339560 2.427604 1.329206 12 C 6.479784 5.872782 4.524653 3.726323 2.325970 13 H 7.094888 6.546368 5.253588 4.442061 3.201626 14 H 6.732436 5.921513 4.533305 4.040906 2.628744 15 H 6.839062 6.340965 5.010171 4.054481 2.609745 16 O 4.924548 4.251711 2.955953 2.356023 1.214765 17 C 3.773187 2.485450 1.489245 2.543277 2.790761 18 C 4.404883 3.084735 2.496777 3.616321 3.816809 19 C 5.753021 4.398947 3.784152 4.836221 4.751644 20 C 6.466805 5.095759 4.300286 5.220634 4.893626 21 C 6.055920 4.755186 3.803487 4.547702 4.148044 22 C 4.795036 3.576693 2.527724 3.219926 3.030889 23 H 4.827638 3.803681 2.746964 3.094874 2.875407 24 H 6.893554 5.643810 4.672653 5.272962 4.735140 25 H 7.531256 6.152687 5.386517 6.285853 5.865798 26 H 6.416647 5.105390 4.644885 5.710784 5.652773 27 H 4.109120 2.937241 2.686593 3.778889 4.204771 28 H 2.148887 1.085887 2.146672 3.404426 4.578523 29 H 1.085609 2.149874 3.405134 3.878307 5.378692 30 C 2.456833 3.757974 4.322571 3.853764 5.194463 31 C 3.177075 4.485147 5.172506 4.798144 6.146247 32 C 4.434554 5.789073 6.528782 6.118858 7.429497 33 C 5.025694 6.406428 7.113752 6.623762 7.878522 34 C 4.601411 5.919650 6.524764 5.980220 7.168112 35 C 3.406368 4.652796 5.167701 4.620166 5.827665 36 H 3.556062 4.604809 4.969395 4.391675 5.469148 37 H 5.445200 6.708422 7.272152 6.700388 7.800680 38 H 6.077612 7.463566 8.197593 7.703328 8.937754 39 H 5.193707 6.503130 7.278539 6.918787 8.223383 40 H 3.160237 4.302434 4.979279 4.717099 6.054787 41 O 4.245492 5.045633 4.829466 3.652385 4.336625 42 H 6.753426 6.975143 6.097418 4.716047 4.167818 43 H 6.191413 6.761586 6.213516 4.858814 4.869295 44 H 6.398615 6.808230 6.090780 4.686109 4.473698 11 12 13 14 15 11 O 0.000000 12 C 1.440554 0.000000 13 H 2.014698 1.089491 0.000000 14 H 2.086843 1.091996 1.799696 0.000000 15 H 2.082561 1.091842 1.799956 1.784133 0.000000 16 O 2.242456 2.608843 3.667955 2.597519 2.591318 17 C 3.557478 4.394751 5.150713 4.048301 4.999409 18 C 4.743583 5.390278 6.242685 4.880070 5.863883 19 C 5.502296 5.869876 6.673127 5.134952 6.388685 20 C 5.322885 5.497003 6.143971 4.640980 6.164279 21 C 4.304915 4.529954 5.035708 3.758052 5.355332 22 C 3.278617 3.886390 4.447927 3.399776 4.714123 23 H 2.725896 3.444901 3.799318 3.173918 4.395442 24 H 4.599296 4.625032 4.922339 3.815730 5.538461 25 H 6.213160 6.215659 6.803342 5.266432 6.871793 26 H 6.485087 6.795274 7.639703 6.027490 7.226405 27 H 5.309862 6.041809 6.957481 5.632055 6.379725 28 H 5.429108 6.615952 7.287857 6.522337 7.147805 29 H 6.184075 7.558992 8.153449 7.799091 7.922839 30 C 5.812967 7.172116 7.660412 7.745859 7.302345 31 C 6.560622 7.958836 8.299830 8.571130 8.195537 32 C 7.831280 9.199315 9.512140 9.863925 9.365402 33 C 8.404876 9.713016 10.110505 10.393350 9.733793 34 C 7.843936 9.089409 9.603001 9.733284 9.004908 35 C 6.575815 7.831607 8.403883 8.420581 7.781010 36 H 6.359040 7.517445 8.195021 8.053971 7.363133 37 H 8.539135 9.711437 10.271802 10.353382 9.523494 38 H 9.441039 10.731933 11.103958 11.438486 10.723922 39 H 8.515687 9.891313 10.116450 10.569135 10.121447 40 H 6.325645 7.746027 7.997267 8.327501 8.118485 41 O 4.510685 5.654736 5.951087 6.509804 5.606052 42 H 4.153962 4.360973 4.724952 5.277706 3.634266 43 H 5.049451 5.664023 6.029864 6.581829 5.130900 44 H 4.181319 4.717132 4.801384 5.759290 4.345501 16 17 18 19 20 16 O 0.000000 17 C 2.964541 0.000000 18 C 3.584821 1.403302 0.000000 19 C 4.377173 2.431402 1.392151 0.000000 20 C 4.639980 2.811842 2.415136 1.395127 0.000000 21 C 4.183076 2.426125 2.779186 2.408778 1.393706 22 C 3.342760 1.398792 2.408304 2.785445 2.418810 23 H 3.518639 2.153872 3.395212 3.870716 3.398587 24 H 4.851204 3.404928 3.865986 3.397135 2.156033 25 H 5.537649 3.898121 3.400393 2.156764 1.086284 26 H 5.140242 3.411681 2.148723 1.086625 2.157044 27 H 3.893250 2.153835 1.086751 2.151241 3.399218 28 H 4.975285 2.669288 2.913108 4.077697 4.845609 29 H 5.975880 4.634838 5.106016 6.409965 7.191678 30 C 5.923901 5.809389 6.575737 7.955866 8.613588 31 C 7.016300 6.623327 7.484017 8.829336 9.386670 32 C 8.263536 7.988288 8.795779 10.153313 10.755455 33 C 8.571658 8.594637 9.283353 10.669391 11.386632 34 C 7.710200 7.987901 8.570387 9.961610 10.762634 35 C 6.355335 6.623174 7.218095 8.608542 9.395258 36 H 5.808292 6.346770 6.813431 8.183766 9.042428 37 H 8.220588 8.700959 9.184323 10.564653 11.433944 38 H 9.620874 9.676743 10.346452 11.732404 12.464846 39 H 9.127597 8.701667 9.557610 10.886087 11.422174 40 H 7.031072 6.348358 7.309337 8.595305 9.028296 41 O 5.179884 6.162165 7.202713 8.475654 8.845967 42 H 4.390348 6.884673 7.749262 8.726414 8.941563 43 H 5.268670 7.306568 8.174449 9.331629 9.712051 44 H 5.125579 7.059607 8.137880 9.201505 9.332467 21 22 23 24 25 21 C 0.000000 22 C 1.393693 0.000000 23 H 2.148774 1.085372 0.000000 24 H 1.086878 2.147090 2.463925 0.000000 25 H 2.156545 3.403937 4.295365 2.489017 0.000000 26 H 3.396656 3.872035 4.957325 4.300077 2.488559 27 H 3.865873 3.392580 4.293186 4.952693 4.297157 28 H 4.697525 3.734975 4.136234 5.612107 5.835095 29 H 6.866248 5.669857 5.736048 7.710884 8.225172 30 C 8.050239 6.689493 6.467629 8.792254 9.698282 31 C 8.722063 7.357584 7.009528 9.377756 10.461565 32 C 10.112690 8.749086 8.396606 10.770248 11.830586 33 C 10.840302 9.478966 9.211217 11.566011 12.467946 34 C 10.312894 8.975508 8.811939 11.102841 11.839371 35 C 8.953773 7.625770 7.502369 9.758292 10.471874 36 H 8.703750 7.428758 7.413705 9.556988 10.100615 37 H 11.058003 9.746670 9.639689 11.881594 12.499128 38 H 11.922998 10.561713 10.282743 12.644125 13.544932 39 H 10.722828 9.371777 8.952994 11.321738 12.484622 40 H 8.274604 6.930397 6.496733 8.852258 10.083444 41 O 8.031005 6.672422 6.182873 8.574426 9.901095 42 H 8.214735 7.165022 6.789418 8.635667 9.834787 43 H 9.005210 7.797022 7.415019 9.530065 10.693074 44 H 8.420002 7.240041 6.651879 8.766830 10.280547 26 27 28 29 30 26 H 0.000000 27 H 2.472122 0.000000 28 H 4.673454 2.725783 0.000000 29 H 6.978919 4.699934 2.475975 0.000000 30 C 8.638577 6.246728 4.605699 2.608617 0.000000 31 C 9.557729 7.239281 5.206524 3.046979 1.398926 32 C 10.840785 8.478077 6.450107 4.118741 2.424339 33 C 11.280243 8.840652 7.094089 4.711844 2.805313 34 C 10.514954 8.048931 6.663903 4.434163 2.425112 35 C 9.186841 6.731906 5.469547 3.461782 1.399896 36 H 8.696848 6.255001 5.433778 3.770392 2.153755 37 H 11.050706 8.585157 7.434951 5.278513 3.406579 38 H 12.323372 9.876933 8.114340 5.692383 3.891893 39 H 11.599858 9.293983 7.092626 4.803806 3.405258 40 H 9.385280 7.197418 4.958200 3.075279 2.151986 41 O 9.305085 7.148700 6.105913 4.903545 2.719143 42 H 9.482266 7.823664 8.020503 7.672080 5.971095 43 H 10.069572 8.082604 7.837169 6.944083 4.831868 44 H 10.066763 8.276234 7.883820 7.246867 5.305034 31 32 33 34 35 31 C 0.000000 32 C 1.393190 0.000000 33 C 2.416525 1.394059 0.000000 34 C 2.784228 2.410044 1.394348 0.000000 35 C 2.410476 2.783455 2.416015 1.392790 0.000000 36 H 3.395558 3.870329 3.400322 2.152668 1.086895 37 H 3.871022 3.397068 2.155454 1.086824 2.149635 38 H 3.401886 2.156157 1.086582 2.155847 3.401082 39 H 2.149236 1.086758 2.155485 3.397283 3.870197 40 H 1.086404 2.153303 3.400633 3.870626 3.394996 41 O 3.290725 4.070206 4.356027 3.948164 3.138106 42 H 6.883029 7.650217 7.627405 6.825968 5.953115 43 H 5.672313 6.216968 6.037072 5.263927 4.607398 44 H 5.904061 6.607693 6.778216 6.273534 5.527170 36 37 38 39 40 36 H 0.000000 37 H 2.474310 0.000000 38 H 4.297896 2.485686 0.000000 39 H 4.957068 4.298553 2.486778 0.000000 40 H 4.292572 4.957423 4.298783 2.474406 0.000000 41 O 3.387575 4.654714 5.261030 4.834504 3.627177 42 H 5.541803 7.106620 8.432618 8.468443 7.200662 43 H 4.324320 5.494735 6.762425 7.046067 6.171751 44 H 5.451498 6.734264 7.552932 7.277037 6.104832 41 42 43 44 41 O 0.000000 42 H 3.677819 0.000000 43 H 2.587239 1.796275 0.000000 44 H 2.636941 1.799339 1.781407 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595555 3.811784 -0.598710 2 8 0 -0.884976 2.565676 -0.551120 3 6 0 -1.528349 1.562672 0.079187 4 6 0 -0.767353 0.274746 0.058691 5 6 0 -1.537303 -0.918270 0.092254 6 6 0 -0.878689 -2.147096 0.106615 7 6 0 0.509022 -2.221360 0.091952 8 6 0 1.287810 -1.063505 0.036597 9 6 0 0.640302 0.193860 -0.002689 10 6 0 1.614408 1.337793 -0.180524 11 8 0 1.823644 2.125906 0.869184 12 6 0 2.808223 3.153957 0.648025 13 1 0 2.842288 3.710259 1.584165 14 1 0 3.777466 2.705488 0.420213 15 1 0 2.497496 3.793587 -0.180492 16 8 0 2.219664 1.440116 -1.228784 17 6 0 2.771095 -1.194565 0.013344 18 6 0 3.378797 -1.944748 -1.005076 19 6 0 4.759569 -2.119593 -1.036424 20 6 0 5.559208 -1.554796 -0.042462 21 6 0 4.964426 -0.816160 0.978845 22 6 0 3.582520 -0.637536 1.007291 23 1 0 3.130805 -0.071024 1.815407 24 1 0 5.574769 -0.379992 1.765320 25 1 0 6.636752 -1.690459 -0.065001 26 1 0 5.210952 -2.695187 -1.839977 27 1 0 2.760248 -2.374585 -1.788444 28 1 0 1.000630 -3.188943 0.127399 29 1 0 -1.471736 -3.055823 0.139147 30 6 0 -3.033519 -0.967368 0.075321 31 6 0 -3.738701 -1.334515 1.226370 32 6 0 -5.124701 -1.471930 1.193261 33 6 0 -5.823336 -1.253730 0.006796 34 6 0 -5.126450 -0.899808 -1.147889 35 6 0 -3.740883 -0.761982 -1.115124 36 1 0 -3.200420 -0.492457 -2.018782 37 1 0 -5.662004 -0.735677 -2.079247 38 1 0 -6.904134 -1.362567 -0.019451 39 1 0 -5.658918 -1.749408 2.098060 40 1 0 -3.197711 -1.500328 2.153791 41 8 0 -2.651768 1.688806 0.514346 42 1 0 -0.937510 4.489681 -1.141786 43 1 0 -2.544571 3.687383 -1.125168 44 1 0 -1.790155 4.178905 0.411931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3798979 0.1322229 0.1066256 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2233.2805185170 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.47D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999901 -0.014037 -0.000291 -0.000889 Ang= -1.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.08654455 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299594 0.000343909 0.000773889 2 8 -0.006904008 -0.000593916 0.002936464 3 6 0.002158297 0.008995252 -0.000460883 4 6 0.001779919 0.000042420 0.002379410 5 6 -0.000949631 -0.000914629 -0.002193599 6 6 -0.001333500 -0.001144323 0.002338801 7 6 0.000876909 0.000248125 0.000297179 8 6 0.002285350 0.000239879 -0.002159152 9 6 -0.004415263 -0.010377892 0.004842767 10 6 0.007608750 0.022849353 0.001734542 11 8 0.002706624 -0.010468771 -0.004726024 12 6 0.001465037 -0.002105493 -0.001073910 13 1 -0.001286780 0.000112762 -0.000579925 14 1 -0.000279613 0.000255371 -0.000040625 15 1 -0.001063985 0.000099323 -0.000198407 16 8 -0.001339235 -0.000748056 -0.004822915 17 6 0.001638064 0.002611949 0.004672120 18 6 0.001277911 0.000400500 -0.000065820 19 6 -0.000468309 0.000459613 0.000929201 20 6 -0.000671153 0.000463978 0.000644620 21 6 -0.001485777 -0.001339724 -0.000439438 22 6 -0.000468682 -0.002646540 -0.000732515 23 1 0.000381718 -0.000413757 -0.000482769 24 1 -0.000256753 0.000003496 0.000284601 25 1 -0.000235332 -0.000136150 0.000151108 26 1 -0.000135007 0.000084638 0.000077240 27 1 -0.000048519 -0.000101833 -0.000103050 28 1 -0.000212116 -0.000164868 0.000302655 29 1 0.000060571 0.000541798 0.000305706 30 6 -0.000615962 0.000321759 0.000631095 31 6 -0.000180367 -0.000881182 0.000794446 32 6 0.000877878 -0.001229056 -0.000095557 33 6 0.001428532 -0.000005684 -0.000464401 34 6 0.000585302 0.001184929 -0.000361797 35 6 -0.001105366 0.001016659 -0.000421027 36 1 -0.000063163 0.000137233 0.000051330 37 1 0.000036452 0.000138443 -0.000022108 38 1 0.000146189 -0.000050622 -0.000074816 39 1 0.000153662 -0.000110188 -0.000030829 40 1 -0.000129997 -0.000149619 0.000061562 41 8 -0.000730386 -0.006905580 -0.002449247 42 1 -0.000118288 -0.000048131 -0.001172592 43 1 0.000276474 -0.000095710 -0.000342190 44 1 0.000053147 0.000080335 -0.000695143 ------------------------------------------------------------------- Cartesian Forces: Max 0.022849353 RMS 0.003022284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026671170 RMS 0.003862584 Search for a local minimum. Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.06D-03 DEPred=-3.95D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4961D+00 1.4789D+00 Trust test= 1.03D+00 RLast= 4.93D-01 DXMaxT set to 1.48D+00 ITU= 1 1 0 1 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00237 0.00366 0.00369 0.00369 Eigenvalues --- 0.00371 0.00579 0.00957 0.01125 0.01260 Eigenvalues --- 0.01291 0.01296 0.01381 0.01432 0.01745 Eigenvalues --- 0.01757 0.01762 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01773 0.01868 0.02280 0.02796 Eigenvalues --- 0.04192 0.07289 0.09892 0.09960 0.10404 Eigenvalues --- 0.10453 0.14963 0.15920 0.15963 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16041 0.16059 0.16339 0.18533 Eigenvalues --- 0.21970 0.21990 0.22000 0.22019 0.22282 Eigenvalues --- 0.22654 0.23416 0.23547 0.24150 0.24723 Eigenvalues --- 0.24860 0.24912 0.24993 0.25038 0.25746 Eigenvalues --- 0.26099 0.26379 0.27620 0.28256 0.28577 Eigenvalues --- 0.28953 0.32087 0.32384 0.33128 0.34757 Eigenvalues --- 0.34769 0.34800 0.34806 0.34811 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34819 0.34974 0.35423 0.36300 0.38215 Eigenvalues --- 0.38243 0.38501 0.38670 0.40117 0.41048 Eigenvalues --- 0.41279 0.41522 0.41668 0.41741 0.41775 Eigenvalues --- 0.41790 0.41793 0.41795 0.41875 0.42342 Eigenvalues --- 0.47926 0.64514 0.74491 0.83462 0.96775 Eigenvalues --- 1.65684 RFO step: Lambda=-1.50344787D-02 EMin= 1.33505556D-03 Quartic linear search produced a step of 0.30921. Iteration 1 RMS(Cart)= 0.19490036 RMS(Int)= 0.01644471 Iteration 2 RMS(Cart)= 0.03642107 RMS(Int)= 0.00389180 Iteration 3 RMS(Cart)= 0.00235806 RMS(Int)= 0.00368288 Iteration 4 RMS(Cart)= 0.00003737 RMS(Int)= 0.00368286 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00368286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71225 0.00137 -0.00408 -0.01004 -0.01412 2.69813 R2 2.05928 0.00040 -0.00016 0.00018 0.00002 2.05930 R3 2.06428 0.00028 0.00010 0.00034 0.00044 2.06471 R4 2.06494 0.00021 0.00028 0.00137 0.00165 2.06660 R5 2.54744 0.00512 -0.00600 -0.01371 -0.01971 2.52773 R6 2.82720 0.00087 -0.00056 0.00086 0.00030 2.82750 R7 2.28910 0.00316 -0.00289 -0.00670 -0.00960 2.27950 R8 2.68397 -0.00133 -0.00140 -0.01262 -0.01395 2.67002 R9 2.66699 -0.00733 -0.00405 -0.02648 -0.03048 2.63652 R10 2.63479 0.00345 -0.00119 -0.00034 -0.00155 2.63324 R11 2.82914 0.00101 -0.00198 -0.00927 -0.01125 2.81789 R12 2.62629 0.00143 0.00169 0.01373 0.01533 2.64163 R13 2.05150 0.00018 0.00007 0.00133 0.00140 2.05290 R14 2.63900 0.00163 0.00076 0.00654 0.00724 2.64624 R15 2.05203 0.00032 0.00001 0.00089 0.00090 2.05293 R16 2.67366 0.00262 -0.00251 -0.01567 -0.01815 2.65551 R17 2.81427 0.00292 -0.00297 -0.00776 -0.01072 2.80354 R18 2.85911 -0.00179 0.00057 -0.01103 -0.01046 2.84865 R19 2.51184 0.01190 -0.00794 -0.00509 -0.01304 2.49880 R20 2.29557 -0.00080 -0.00161 0.00038 -0.00123 2.29435 R21 2.72225 0.00143 -0.00312 -0.00144 -0.00455 2.71770 R22 2.05884 0.00052 -0.00024 0.00004 -0.00020 2.05864 R23 2.06357 0.00019 -0.00014 -0.00193 -0.00207 2.06151 R24 2.06328 0.00019 0.00002 -0.00102 -0.00100 2.06228 R25 2.65186 0.00052 0.00006 0.00907 0.00914 2.66100 R26 2.64333 0.00346 -0.00279 -0.01480 -0.01755 2.62579 R27 2.63078 0.00186 -0.00078 -0.00050 -0.00132 2.62947 R28 2.05366 -0.00012 0.00014 -0.00016 -0.00002 2.05364 R29 2.63641 0.00138 -0.00041 0.00581 0.00535 2.64176 R30 2.05342 0.00013 -0.00004 0.00005 0.00000 2.05343 R31 2.63372 0.00148 -0.00085 -0.00233 -0.00319 2.63053 R32 2.05278 0.00028 -0.00018 -0.00000 -0.00018 2.05259 R33 2.63370 0.00175 -0.00061 0.00550 0.00493 2.63863 R34 2.05390 0.00014 -0.00003 0.00030 0.00027 2.05418 R35 2.05106 0.00068 0.00110 0.00840 0.00951 2.06056 R36 2.64359 0.00167 -0.00021 0.00377 0.00359 2.64718 R37 2.64542 0.00144 -0.00070 0.00064 -0.00003 2.64539 R38 2.63275 0.00176 -0.00125 -0.00026 -0.00151 2.63124 R39 2.05301 0.00020 -0.00016 -0.00051 -0.00067 2.05234 R40 2.63439 0.00147 -0.00039 0.00251 0.00209 2.63648 R41 2.05368 0.00018 -0.00010 -0.00003 -0.00013 2.05354 R42 2.63494 0.00162 -0.00099 0.00017 -0.00085 2.63409 R43 2.05334 0.00016 -0.00008 0.00030 0.00022 2.05356 R44 2.63199 0.00164 -0.00049 0.00325 0.00276 2.63475 R45 2.05380 0.00014 -0.00008 0.00002 -0.00006 2.05374 R46 2.05393 0.00015 0.00011 0.00122 0.00133 2.05526 A1 1.83139 0.00157 -0.00090 0.00352 0.00262 1.83401 A2 1.92540 -0.00001 -0.00095 -0.00625 -0.00721 1.91819 A3 1.92751 0.00062 -0.00068 -0.00084 -0.00152 1.92599 A4 1.93401 -0.00048 0.00032 -0.00045 -0.00013 1.93388 A5 1.93849 -0.00090 0.00101 0.00119 0.00220 1.94069 A6 1.90634 -0.00071 0.00110 0.00267 0.00376 1.91010 A7 2.00998 0.00161 -0.00176 -0.01415 -0.01591 1.99407 A8 1.97289 -0.00903 -0.00737 -0.01510 -0.05293 1.91996 A9 2.13308 0.00435 0.00163 0.02222 -0.00731 2.12576 A10 2.17281 0.00535 0.00438 0.03600 0.00928 2.18208 A11 2.03424 0.01691 0.00559 0.04462 0.05011 2.08435 A12 2.16189 -0.02087 -0.00790 -0.06419 -0.07216 2.08973 A13 2.08701 0.00396 0.00231 0.01954 0.02201 2.10902 A14 2.07656 -0.00406 -0.00249 -0.02243 -0.02504 2.05152 A15 2.17616 0.00274 -0.00424 -0.03570 -0.04014 2.13601 A16 2.03007 0.00132 0.00665 0.05718 0.06344 2.09351 A17 2.11608 0.00074 0.00007 0.00102 0.00104 2.11711 A18 2.07145 -0.00014 0.00032 0.00638 0.00670 2.07815 A19 2.09561 -0.00060 -0.00040 -0.00744 -0.00782 2.08779 A20 2.10942 0.00108 0.00103 0.01220 0.01309 2.12251 A21 2.09361 -0.00034 -0.00032 -0.01035 -0.01067 2.08295 A22 2.08014 -0.00074 -0.00070 -0.00191 -0.00261 2.07753 A23 2.07454 -0.00415 -0.00299 -0.02848 -0.03148 2.04307 A24 2.07498 -0.00321 0.00564 0.03047 0.03609 2.11107 A25 2.13365 0.00736 -0.00265 -0.00193 -0.00460 2.12904 A26 2.10156 0.00243 0.00191 0.01825 0.02025 2.12181 A27 2.21924 -0.02667 -0.00812 -0.08646 -0.09469 2.12454 A28 1.96117 0.02424 0.00650 0.06845 0.07491 2.03608 A29 2.04521 -0.01722 -0.00942 -0.08258 -0.09245 1.95277 A30 2.07820 0.01311 0.00671 0.06305 0.06927 2.14747 A31 2.15688 0.00436 0.00185 0.01827 0.01971 2.17659 A32 1.99268 0.00470 -0.00132 0.00749 0.00617 1.99885 A33 1.82746 0.00185 -0.00181 -0.00146 -0.00328 1.82417 A34 1.92366 -0.00026 -0.00029 -0.00477 -0.00507 1.91859 A35 1.91778 0.00127 -0.00189 -0.00531 -0.00722 1.91056 A36 1.94035 -0.00074 0.00105 0.00230 0.00334 1.94369 A37 1.94098 -0.00104 0.00128 0.00408 0.00534 1.94632 A38 1.91228 -0.00094 0.00147 0.00462 0.00607 1.91835 A39 2.08254 0.00202 -0.00362 -0.03667 -0.04048 2.04205 A40 2.13132 -0.00218 0.00290 0.03479 0.03752 2.16883 A41 2.06844 0.00014 0.00115 0.00254 0.00368 2.07212 A42 2.10946 -0.00033 -0.00052 0.00007 -0.00044 2.10903 A43 2.08070 0.00007 -0.00117 -0.00424 -0.00543 2.07527 A44 2.09279 0.00026 0.00171 0.00399 0.00568 2.09848 A45 2.09624 0.00040 -0.00060 -0.00421 -0.00486 2.09137 A46 2.08884 -0.00009 0.00027 0.00168 0.00198 2.09082 A47 2.09810 -0.00031 0.00034 0.00252 0.00289 2.10099 A48 2.08522 0.00035 0.00043 0.00103 0.00142 2.08664 A49 2.09811 -0.00005 -0.00025 -0.00017 -0.00042 2.09769 A50 2.09986 -0.00030 -0.00018 -0.00086 -0.00103 2.09883 A51 2.10138 -0.00050 0.00007 0.00091 0.00104 2.10242 A52 2.09820 -0.00011 0.00082 0.00571 0.00650 2.10470 A53 2.08358 0.00061 -0.00088 -0.00664 -0.00756 2.07602 A54 2.10556 -0.00007 -0.00053 -0.00052 -0.00122 2.10434 A55 2.08919 -0.00027 0.00013 0.00544 0.00520 2.09439 A56 2.08835 0.00034 0.00038 -0.00539 -0.00535 2.08300 A57 2.09796 0.00046 0.00013 -0.00252 -0.00269 2.09527 A58 2.10575 -0.00031 0.00083 0.00572 0.00627 2.11202 A59 2.07544 -0.00015 -0.00014 -0.00076 -0.00104 2.07440 A60 2.10345 0.00013 0.00002 0.00045 0.00054 2.10399 A61 2.08454 -0.00012 -0.00012 -0.00126 -0.00141 2.08313 A62 2.09512 -0.00001 0.00010 0.00081 0.00087 2.09599 A63 2.09827 -0.00005 0.00002 -0.00067 -0.00065 2.09762 A64 2.08798 0.00010 -0.00016 0.00047 0.00030 2.08827 A65 2.09694 -0.00005 0.00014 0.00020 0.00034 2.09728 A66 2.08755 -0.00008 0.00020 0.00159 0.00176 2.08931 A67 2.09828 -0.00001 0.00007 -0.00006 0.00002 2.09831 A68 2.09735 0.00009 -0.00026 -0.00153 -0.00178 2.09556 A69 2.09767 0.00009 -0.00023 -0.00156 -0.00178 2.09590 A70 2.09637 -0.00002 0.00003 -0.00047 -0.00045 2.09592 A71 2.08913 -0.00008 0.00020 0.00203 0.00222 2.09135 A72 2.10385 0.00006 0.00017 0.00101 0.00124 2.10509 A73 2.08534 -0.00003 -0.00012 -0.00109 -0.00126 2.08408 A74 2.09400 -0.00003 -0.00005 0.00008 -0.00002 2.09397 D1 -3.13474 -0.00005 0.00118 0.00250 0.00369 -3.13105 D2 -1.05091 0.00028 0.00055 0.00078 0.00132 -1.04958 D3 1.05821 -0.00021 0.00086 -0.00052 0.00034 1.05855 D4 3.10595 0.00411 -0.01811 0.24633 0.22315 -2.95409 D5 0.06098 -0.00348 0.01244 -0.22620 -0.20869 -0.14771 D6 -2.63506 -0.00344 0.06851 -0.15857 -0.08757 -2.72263 D7 0.49660 -0.00321 0.06823 -0.16226 -0.09142 0.40519 D8 0.40733 0.00425 0.03715 0.32553 0.36006 0.76739 D9 -2.74419 0.00448 0.03687 0.32184 0.35621 -2.38798 D10 -3.11577 0.00008 0.00247 -0.01153 -0.00903 -3.12480 D11 0.05726 0.00048 0.00607 0.02525 0.02993 0.08719 D12 0.03530 0.00001 0.00279 -0.00749 -0.00458 0.03073 D13 -3.07486 0.00041 0.00639 0.02928 0.03439 -3.04047 D14 3.09648 -0.00057 -0.00332 0.00597 0.00219 3.09867 D15 -0.10218 0.00014 0.00293 0.01406 0.01621 -0.08597 D16 -0.05532 -0.00027 -0.00359 0.00229 -0.00158 -0.05690 D17 3.02920 0.00044 0.00267 0.01038 0.01244 3.04165 D18 0.00272 0.00014 0.00131 0.00759 0.00887 0.01159 D19 3.13437 0.00032 -0.00223 0.00343 0.00139 3.13576 D20 3.11548 -0.00019 -0.00210 -0.02767 -0.03090 3.08458 D21 -0.03605 -0.00001 -0.00563 -0.03183 -0.03838 -0.07444 D22 -1.89574 -0.00069 -0.02856 -0.05862 -0.08747 -1.98321 D23 1.34335 -0.00063 -0.03723 -0.08795 -0.12553 1.21782 D24 1.27653 -0.00021 -0.02497 -0.02148 -0.04611 1.23042 D25 -1.76756 -0.00015 -0.03363 -0.05082 -0.08416 -1.85173 D26 -0.02143 -0.00006 -0.00476 -0.00323 -0.00815 -0.02958 D27 3.11627 -0.00025 -0.00264 -0.02325 -0.02591 3.09036 D28 3.13023 -0.00024 -0.00118 0.00090 -0.00071 3.12953 D29 -0.01525 -0.00044 0.00095 -0.01911 -0.01847 -0.03372 D30 0.00154 -0.00003 0.00402 -0.00095 0.00301 0.00455 D31 -3.13423 -0.00078 0.00625 -0.01127 -0.00519 -3.13942 D32 -3.13619 0.00017 0.00191 0.01893 0.02073 -3.11546 D33 0.01122 -0.00059 0.00414 0.00861 0.01253 0.02376 D34 0.03683 0.00014 0.00012 0.00098 0.00134 0.03817 D35 -3.05558 0.00101 -0.00469 -0.00139 -0.00687 -3.06246 D36 -3.11079 0.00088 -0.00220 0.01176 0.00977 -3.10102 D37 0.07998 0.00176 -0.00700 0.00940 0.00156 0.08153 D38 1.00456 0.00045 0.03103 0.09882 0.12992 1.13448 D39 -2.09111 0.00085 0.02250 0.08182 0.10450 -1.98661 D40 -2.13100 -0.00029 0.03334 0.08823 0.12140 -2.00960 D41 1.05652 0.00012 0.02481 0.07122 0.09597 1.15249 D42 1.30357 -0.00183 0.02194 0.00829 0.03054 1.33411 D43 -1.91673 0.00185 0.00161 -0.00813 -0.00666 -1.92338 D44 -1.89124 -0.00162 0.02767 0.01491 0.04272 -1.84852 D45 1.17165 0.00206 0.00734 -0.00151 0.00552 1.17718 D46 3.09310 0.00229 -0.01893 0.00806 -0.01038 3.08273 D47 0.03409 -0.00194 0.00236 0.02338 0.02524 0.05933 D48 3.12369 0.00018 -0.00117 0.00432 0.00316 3.12685 D49 -1.07132 0.00024 -0.00112 0.00377 0.00265 -1.06867 D50 1.03776 -0.00028 -0.00069 0.00303 0.00234 1.04010 D51 -3.10987 0.00030 -0.00878 -0.03440 -0.04257 3.13074 D52 0.05458 0.00030 -0.00947 -0.02556 -0.03457 0.02000 D53 -0.01255 -0.00016 -0.00048 -0.01711 -0.01763 -0.03017 D54 -3.13128 -0.00015 -0.00117 -0.00827 -0.00963 -3.14091 D55 3.10468 -0.00017 0.00838 0.02989 0.03881 -3.13969 D56 -0.02361 -0.00017 0.01264 0.07054 0.08373 0.06012 D57 0.00866 0.00019 0.00011 0.01402 0.01407 0.02273 D58 -3.11964 0.00018 0.00437 0.05466 0.05899 -3.06065 D59 0.00836 0.00005 -0.00021 0.00479 0.00465 0.01301 D60 -3.13004 0.00005 -0.00057 0.00541 0.00480 -3.12524 D61 3.12694 0.00004 0.00044 -0.00422 -0.00360 3.12334 D62 -0.01146 0.00004 0.00008 -0.00360 -0.00345 -0.01492 D63 -0.00007 0.00005 0.00124 0.01074 0.01188 0.01181 D64 3.14117 -0.00005 0.00130 0.00362 0.00485 -3.13717 D65 3.13831 0.00005 0.00161 0.01013 0.01173 -3.13314 D66 -0.00364 -0.00005 0.00167 0.00300 0.00470 0.00107 D67 -0.00378 -0.00003 -0.00161 -0.01381 -0.01545 -0.01923 D68 3.12988 -0.00012 -0.00065 -0.01670 -0.01726 3.11262 D69 3.13817 0.00007 -0.00166 -0.00667 -0.00842 3.12975 D70 -0.01136 -0.00002 -0.00071 -0.00957 -0.01022 -0.02158 D71 -0.00061 -0.00009 0.00094 0.00128 0.00231 0.00170 D72 3.12769 -0.00009 -0.00332 -0.03926 -0.04224 3.08545 D73 -3.13433 0.00000 -0.00003 0.00410 0.00402 -3.13031 D74 -0.00603 0.00000 -0.00428 -0.03644 -0.04053 -0.04656 D75 -3.06400 0.00005 -0.00658 -0.02455 -0.03102 -3.09501 D76 0.09114 0.00007 -0.00646 -0.02411 -0.03047 0.06067 D77 -0.01822 -0.00001 0.00201 0.00464 0.00663 -0.01159 D78 3.13692 -0.00000 0.00213 0.00508 0.00717 -3.13909 D79 3.06326 -0.00006 0.00715 0.02434 0.03158 3.09484 D80 -0.07880 0.00001 0.00851 0.03357 0.04215 -0.03665 D81 0.01792 -0.00004 -0.00143 -0.00451 -0.00593 0.01199 D82 -3.12414 0.00004 -0.00006 0.00472 0.00464 -3.11950 D83 0.00820 0.00005 -0.00139 -0.00325 -0.00461 0.00359 D84 -3.13240 0.00002 -0.00015 0.00076 0.00062 -3.13178 D85 3.13617 0.00003 -0.00151 -0.00370 -0.00518 3.13099 D86 -0.00443 0.00000 -0.00027 0.00030 0.00005 -0.00438 D87 0.00241 -0.00002 0.00016 0.00164 0.00179 0.00420 D88 3.13975 -0.00002 0.00066 0.00233 0.00299 -3.14044 D89 -3.14019 0.00001 -0.00109 -0.00239 -0.00346 3.13954 D90 -0.00284 0.00001 -0.00059 -0.00169 -0.00227 -0.00511 D91 -0.00270 -0.00003 0.00042 -0.00151 -0.00110 -0.00380 D92 3.13288 -0.00001 0.00011 -0.00156 -0.00144 3.13143 D93 -3.14005 -0.00004 -0.00008 -0.00221 -0.00230 3.14084 D94 -0.00447 -0.00002 -0.00039 -0.00226 -0.00264 -0.00711 D95 -0.00760 0.00006 0.00022 0.00297 0.00321 -0.00439 D96 3.13447 -0.00002 -0.00115 -0.00630 -0.00742 3.12705 D97 3.13998 0.00004 0.00053 0.00303 0.00356 -3.13964 D98 -0.00114 -0.00003 -0.00084 -0.00624 -0.00707 -0.00821 Item Value Threshold Converged? Maximum Force 0.026671 0.000450 NO RMS Force 0.003863 0.000300 NO Maximum Displacement 0.863273 0.001800 NO RMS Displacement 0.218220 0.001200 NO Predicted change in Energy=-1.142163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121903 0.681074 0.265726 2 8 0 0.294307 0.734341 1.682069 3 6 0 1.379769 0.092325 2.127952 4 6 0 1.332679 -0.017979 3.619385 5 6 0 2.536393 -0.176659 4.342029 6 6 0 2.445325 -0.295938 5.727373 7 6 0 1.208528 -0.273895 6.378479 8 6 0 0.011313 -0.096414 5.674133 9 6 0 0.105943 0.053418 4.280115 10 6 0 -1.175396 0.348997 3.543108 11 8 0 -1.613449 -0.704163 2.874184 12 6 0 -2.874375 -0.507990 2.210977 13 1 0 -3.068479 -1.454544 1.707870 14 1 0 -3.649208 -0.281747 2.944814 15 1 0 -2.786391 0.313553 1.498036 16 8 0 -1.784324 1.392138 3.666150 17 6 0 -1.293194 -0.072644 6.380303 18 6 0 -1.515701 0.990385 7.276581 19 6 0 -2.716276 1.097843 7.971718 20 6 0 -3.711689 0.132599 7.793556 21 6 0 -3.485158 -0.936275 6.931059 22 6 0 -2.282664 -1.036294 6.228449 23 1 0 -2.102736 -1.907890 5.598430 24 1 0 -4.236805 -1.710603 6.800441 25 1 0 -4.652692 0.212937 8.330080 26 1 0 -2.875865 1.933496 8.647715 27 1 0 -0.744052 1.746048 7.397142 28 1 0 1.170796 -0.417508 7.454648 29 1 0 3.355072 -0.424492 6.307018 30 6 0 3.874282 -0.130708 3.685137 31 6 0 4.673052 -1.280564 3.639181 32 6 0 5.946440 -1.235737 3.077732 33 6 0 6.442070 -0.039756 2.557673 34 6 0 5.658731 1.112157 2.606970 35 6 0 4.383885 1.066906 3.169686 36 1 0 3.779523 1.969754 3.219491 37 1 0 6.042388 2.049231 2.212238 38 1 0 7.435384 -0.004290 2.118377 39 1 0 6.550045 -2.138642 3.041467 40 1 0 4.284891 -2.214606 4.034654 41 8 0 2.051116 -0.600058 1.403410 42 1 0 -0.785601 1.251357 0.068917 43 1 0 0.981845 1.136570 -0.231061 44 1 0 0.017033 -0.355734 -0.065909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427791 0.000000 3 C 2.323088 1.337620 0.000000 4 C 3.633413 2.323231 1.496248 0.000000 5 C 4.814739 3.596145 2.512422 1.412911 0.000000 6 C 6.015183 4.696045 3.773856 2.399761 1.393449 7 C 6.281597 4.889643 4.269709 2.773716 2.433065 8 C 5.465125 4.087398 3.805745 2.444207 2.856040 9 C 4.063192 2.692393 2.501190 1.395185 2.442100 10 C 3.540409 2.402495 2.932135 2.535928 3.833009 11 O 3.425548 2.670199 3.186002 3.115420 4.433284 12 C 3.765044 3.444368 4.297093 4.463522 5.824737 13 H 4.101120 4.012507 4.728232 5.008773 6.323477 14 H 4.725020 4.263598 5.108601 5.034265 6.342311 15 H 3.179911 3.114743 4.219316 4.645081 6.054802 16 O 3.962600 2.947877 3.750607 3.421452 4.646131 17 C 6.321285 5.024419 5.025379 3.810625 4.339484 18 C 7.206213 5.885597 5.974834 4.743959 5.137417 19 C 8.222607 6.982509 7.206820 6.048297 6.510724 20 C 8.465547 7.332147 7.617325 6.549200 7.144733 21 C 7.749411 6.680360 6.913419 5.917939 6.598421 22 C 6.654724 5.517743 5.612599 4.573279 5.246032 23 H 6.331626 5.297649 5.307817 4.392090 5.108544 24 H 8.211027 7.259921 7.525198 6.633494 7.367020 25 H 9.383482 8.303055 8.652834 7.620279 8.230388 26 H 8.989600 7.746495 8.000477 6.841359 7.230783 27 H 7.262310 5.896084 5.916907 4.657902 4.877688 28 H 7.347630 5.951274 5.355118 3.859413 3.407530 29 H 6.940668 5.665804 4.651184 3.388022 2.143092 30 C 5.141178 4.192471 2.949095 2.544951 1.491163 31 C 5.995096 5.202263 3.874835 3.571078 2.505577 32 C 6.745871 6.146194 4.849775 4.802407 3.787944 33 C 6.761444 6.257867 5.082223 5.218580 4.296159 34 C 6.026916 5.456669 4.424820 4.584421 3.797430 35 C 5.171686 4.364431 3.325617 3.269413 2.516757 36 H 4.874793 4.004578 3.236513 3.177742 2.722601 37 H 6.380666 5.920342 5.057331 5.332427 4.667183 38 H 7.575556 7.192422 6.056394 6.284602 5.382793 39 H 7.548281 7.016855 5.704689 5.661458 4.652982 40 H 6.318248 5.491422 4.170992 3.703130 2.702768 41 O 2.580211 2.223658 1.206260 2.401148 3.008361 42 H 1.089734 2.008921 3.204967 4.324830 5.597710 43 H 1.092600 2.072333 2.610313 4.035097 5.005430 44 H 1.093596 2.078598 2.621228 3.927646 5.080271 6 7 8 9 10 6 C 0.000000 7 C 1.397888 0.000000 8 C 2.442756 1.400330 0.000000 9 C 2.772961 2.392897 1.405237 0.000000 10 C 4.277449 3.756383 2.479503 1.507440 0.000000 11 O 4.978050 4.519819 3.293771 2.346674 1.322307 12 C 6.380378 5.838918 4.526593 3.671349 2.322829 13 H 6.921041 6.442151 5.202008 4.355152 3.194468 14 H 6.699714 5.948757 4.569787 3.999566 2.622126 15 H 6.754970 6.334287 5.043313 4.021595 2.603628 16 O 4.998818 4.369160 3.077678 2.396296 1.214116 17 C 3.801672 2.509805 1.483570 2.526711 2.870772 18 C 4.443467 3.134711 2.465916 3.533617 3.803420 19 C 5.798434 4.452433 3.760969 4.762738 4.748438 20 C 6.508577 5.135778 4.290122 5.188916 4.954384 21 C 6.085189 4.772293 3.809270 4.571980 4.297108 22 C 4.811765 3.576616 2.540270 3.269391 3.218094 23 H 4.826995 3.773975 2.785028 3.234648 3.190274 24 H 6.914016 5.647463 4.681953 5.321962 4.921829 25 H 7.577262 6.196746 5.376123 6.250782 5.918210 26 H 6.466362 5.167618 4.615032 5.612646 5.608854 27 H 4.138836 2.988380 2.633249 3.647375 4.122061 28 H 2.150043 1.086366 2.148892 3.381323 4.625180 29 H 1.086349 2.153007 3.418904 3.859220 5.363079 30 C 2.497988 3.792207 4.345090 3.819461 5.074400 31 C 3.208240 4.529908 5.222552 4.800915 6.071988 32 C 4.490170 5.853877 6.577620 6.100742 7.310848 33 C 5.107504 6.484083 7.146339 6.566733 7.690773 34 C 4.695277 5.995809 6.539225 5.895235 6.940033 35 C 3.486706 4.709244 5.171552 4.534423 5.617867 36 H 3.633582 4.650073 4.949113 4.276968 5.223294 37 H 5.549311 6.791220 7.277525 6.595510 7.533817 38 H 6.165274 7.549496 8.232176 7.641803 8.734999 39 H 5.240074 6.568465 7.338708 6.918513 8.131570 40 H 3.151283 4.327110 5.043620 4.761071 6.052141 41 O 4.352533 5.056445 4.759572 3.533576 3.986150 42 H 6.697099 6.790693 5.819795 4.468120 3.610568 43 H 6.300539 6.762160 6.110115 4.721348 4.417953 44 H 6.281903 6.554120 5.745900 4.366147 3.865688 11 12 13 14 15 11 O 0.000000 12 C 1.438145 0.000000 13 H 2.010093 1.089384 0.000000 14 H 2.080322 1.090903 1.800759 0.000000 15 H 2.074927 1.091311 1.802713 1.786617 0.000000 16 O 2.247418 2.629872 3.686125 2.607682 2.620725 17 C 3.576905 4.480283 5.185838 4.170984 5.120089 18 C 4.718278 5.454491 6.276890 4.993434 5.955194 19 C 5.517998 5.982460 6.773073 5.295601 6.521394 20 C 5.413225 5.681254 6.322050 4.866815 6.365728 21 C 4.473858 4.778667 5.265352 4.042953 5.618548 22 C 3.436459 4.095034 4.607393 3.635800 4.944960 23 H 3.018257 3.745662 4.034184 3.475283 4.713324 24 H 4.828086 4.936160 5.231141 4.153644 5.858020 25 H 6.312280 6.412923 7.010271 5.500254 7.083081 26 H 6.471831 6.884218 7.725113 6.166720 7.331447 27 H 5.216947 6.042787 6.929255 5.689913 6.404892 28 H 5.367946 6.623269 7.216118 6.602233 7.188533 29 H 6.045558 7.455906 7.967131 7.770762 7.835087 30 C 5.576888 6.918082 7.339213 7.561335 7.024624 31 C 6.359053 7.720122 7.980697 8.410695 7.922689 32 C 7.581287 8.893124 9.121028 9.643870 9.008778 33 C 8.089066 9.334644 9.652685 10.101600 9.295813 34 C 7.500335 8.694572 9.141145 9.417794 8.554974 35 C 6.260352 7.488775 8.002021 8.148620 7.401000 36 H 6.029363 7.171518 7.804226 7.767287 6.986962 37 H 8.162792 9.276208 9.774391 9.994856 9.026073 38 H 9.107274 10.322472 10.611451 11.118821 10.245513 39 H 8.290256 9.600439 9.734602 10.367361 9.775708 40 H 6.198269 7.582442 7.750076 8.238545 7.926478 41 O 3.950069 4.992104 5.199336 5.913624 4.923933 42 H 3.518368 3.470835 3.901230 4.338368 2.631543 43 H 4.445941 4.851655 5.184443 5.791758 4.226906 44 H 3.379944 3.683427 3.724790 4.744602 3.279185 16 17 18 19 20 16 O 0.000000 17 C 3.123047 0.000000 18 C 3.642634 1.408138 0.000000 19 C 4.415095 2.434708 1.391454 0.000000 20 C 4.726167 2.808652 2.413591 1.397957 0.000000 21 C 4.355913 2.419482 2.776718 2.410764 1.392016 22 C 3.565249 1.389507 2.407123 2.789542 2.420327 23 H 3.837353 2.152861 3.400117 3.878576 3.401603 24 H 5.046330 3.394742 3.863477 3.401656 2.158569 25 H 5.600920 3.894794 3.399265 2.158979 1.086186 26 H 5.128403 3.416226 2.149305 1.086627 2.161347 27 H 3.889438 2.154799 1.086739 2.154060 3.401063 28 H 5.134227 2.710055 3.038279 4.203925 4.925052 29 H 6.057040 4.662140 5.163948 6.476882 7.242876 30 C 5.859970 5.828388 6.573221 7.957359 8.631071 31 C 6.988689 6.675996 7.529180 8.889874 9.463601 32 C 8.186372 8.041894 8.847005 10.219557 10.834703 33 C 8.423337 8.628319 9.308888 10.699594 11.425541 34 C 7.523253 7.998191 8.561108 9.945928 10.754766 35 C 6.196697 6.620865 7.188710 8.571625 9.369707 36 H 5.611554 6.316216 6.742295 8.095635 8.967467 37 H 7.987681 8.699763 9.159335 10.525728 11.400289 38 H 9.452441 9.713742 10.378746 11.769984 12.509342 39 H 9.072946 8.771122 9.632407 10.983939 11.534473 40 H 7.069638 6.419121 7.377596 8.688448 9.142429 41 O 4.878467 6.019306 7.053072 8.291777 8.636010 42 H 3.735954 6.468711 7.249247 8.136666 8.335686 43 H 4.785944 7.095642 7.913520 8.997954 9.350492 44 H 4.497578 6.584109 7.620595 8.613206 8.712809 21 22 23 24 25 21 C 0.000000 22 C 1.396301 0.000000 23 H 2.151982 1.090402 0.000000 24 H 1.087023 2.144886 2.457235 0.000000 25 H 2.154318 3.405065 4.296754 2.492542 0.000000 26 H 3.399078 3.876131 4.965089 4.306279 2.493659 27 H 3.863386 3.387417 4.293326 4.950132 4.300962 28 H 4.713934 3.716564 4.047567 5.598414 5.922572 29 H 6.887677 5.671379 5.700021 7.715838 8.283924 30 C 8.083706 6.722834 6.522562 8.831247 9.716115 31 C 8.804055 7.426032 7.081208 9.463829 10.545359 32 C 10.192784 8.813906 8.461380 10.852767 11.917526 33 C 10.884856 9.517807 9.260121 11.611683 12.509128 34 C 10.320103 8.988699 8.849288 11.111922 11.827428 35 C 8.948882 7.630356 7.538200 9.757727 10.441200 36 H 8.660042 7.405421 7.436158 9.519966 10.015328 37 H 11.043308 9.744583 9.667892 11.868014 12.457316 38 H 11.970328 10.601801 10.330063 12.691463 13.592426 39 H 10.829585 9.454563 9.025626 11.431065 12.609547 40 H 8.390289 7.023812 6.583408 8.973456 10.209018 41 O 7.830599 6.500226 6.046743 8.360574 9.673715 42 H 7.691706 6.739019 6.503168 8.123880 9.180389 43 H 8.691764 7.556694 7.264044 9.207753 10.290493 44 H 7.846014 6.735778 6.243985 8.190090 9.624051 26 27 28 29 30 26 H 0.000000 27 H 2.478647 0.000000 28 H 4.829710 2.889797 0.000000 29 H 7.061412 4.764707 2.467421 0.000000 30 C 8.628592 6.215320 4.647613 2.688894 0.000000 31 C 9.612582 7.254493 5.250567 3.096334 1.400826 32 C 10.904211 8.503589 6.529446 4.219194 2.425669 33 C 11.305142 8.845897 7.204817 4.871875 2.805883 34 C 10.488304 8.021422 6.780960 4.621525 2.427224 35 C 9.135849 6.680446 5.557726 3.622923 1.399880 36 H 8.588429 6.161619 5.517340 3.930063 2.153543 37 H 10.998363 8.545813 7.569681 5.487093 3.409142 38 H 12.357554 9.891018 8.239637 5.862613 3.892579 39 H 11.698722 9.341658 7.167621 4.879548 3.406731 40 H 9.474360 7.230724 4.962208 3.038537 2.152532 41 O 9.119977 7.017265 6.117660 5.077056 2.958124 42 H 8.856088 7.345021 7.820590 7.672519 6.058190 43 H 9.713376 7.844723 7.843532 7.128506 5.030784 44 H 9.462382 7.790628 7.608796 7.194542 5.385105 31 32 33 34 35 31 C 0.000000 32 C 1.392390 0.000000 33 C 2.416337 1.395164 0.000000 34 C 2.786061 2.411846 1.393898 0.000000 35 C 2.411360 2.784277 2.415654 1.394249 0.000000 36 H 3.396925 3.871796 3.400777 2.154548 1.087598 37 H 3.872825 3.398427 2.154747 1.086790 2.152278 38 H 3.401793 2.157262 1.086698 2.154455 3.400642 39 H 2.148642 1.086688 2.156626 3.398664 3.870946 40 H 1.086049 2.152819 3.400716 3.872089 3.395039 41 O 3.512307 4.287305 4.574575 4.170746 3.367537 42 H 6.996735 7.781965 7.752426 6.927518 6.030952 43 H 5.869098 6.420526 6.242983 5.470674 4.810801 44 H 6.021754 6.768660 6.947239 6.413092 5.618040 36 37 38 39 40 36 H 0.000000 37 H 2.478191 0.000000 38 H 4.298212 2.483183 0.000000 39 H 4.958468 4.299257 2.488248 0.000000 40 H 4.292873 4.958861 4.299212 2.474493 0.000000 41 O 3.590192 4.858311 5.464106 5.028999 3.810506 42 H 5.593083 7.200824 8.565135 8.610450 7.310942 43 H 4.519680 5.693132 6.962010 7.241636 6.351127 44 H 5.509817 6.875952 7.741225 7.450825 6.203599 41 42 43 44 41 O 0.000000 42 H 3.640821 0.000000 43 H 2.613563 1.796394 0.000000 44 H 2.521129 1.801427 1.784687 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111612 3.732438 -0.505397 2 8 0 -0.659524 2.382599 -0.615572 3 6 0 -1.458841 1.485732 -0.027397 4 6 0 -0.778792 0.154217 0.030563 5 6 0 -1.558916 -1.020247 0.121983 6 6 0 -0.884744 -2.237610 0.194232 7 6 0 0.511935 -2.295647 0.190841 8 6 0 1.294318 -1.139592 0.079761 9 6 0 0.613678 0.085521 -0.022812 10 6 0 1.459868 1.312597 -0.247801 11 8 0 1.552773 2.054061 0.843114 12 6 0 2.410629 3.201096 0.714051 13 1 0 2.355856 3.693605 1.684202 14 1 0 3.428566 2.880517 0.487994 15 1 0 2.038179 3.845881 -0.083754 16 8 0 2.078671 1.511059 -1.273361 17 6 0 2.775790 -1.218312 0.074964 18 6 0 3.377208 -1.882172 -1.011516 19 6 0 4.761344 -1.991414 -1.103039 20 6 0 5.569431 -1.450582 -0.098658 21 6 0 4.978767 -0.819215 0.992305 22 6 0 3.589808 -0.703696 1.076601 23 1 0 3.143901 -0.252974 1.963728 24 1 0 5.589943 -0.416506 1.795988 25 1 0 6.650684 -1.528878 -0.166211 26 1 0 5.208032 -2.494035 -1.956619 27 1 0 2.743366 -2.285234 -1.796876 28 1 0 1.005046 -3.257842 0.296734 29 1 0 -1.460131 -3.155887 0.270734 30 6 0 -3.048357 -0.996996 0.054230 31 6 0 -3.807255 -1.351241 1.177127 32 6 0 -5.197539 -1.386632 1.109250 33 6 0 -5.849845 -1.072577 -0.083373 34 6 0 -5.103424 -0.727846 -1.208971 35 6 0 -3.711285 -0.692996 -1.140665 36 1 0 -3.130145 -0.436991 -2.023618 37 1 0 -5.604829 -0.491283 -2.143713 38 1 0 -6.934910 -1.098955 -0.136771 39 1 0 -5.772194 -1.654541 1.991796 40 1 0 -3.301417 -1.586406 2.108968 41 8 0 -2.386449 1.820163 0.667413 42 1 0 -0.367409 4.324983 -1.036973 43 1 0 -2.094397 3.834798 -0.971691 44 1 0 -1.174890 4.027739 0.545671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3852570 0.1350839 0.1093720 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2251.9338022114 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.38D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999974 -0.005541 0.003331 0.003274 Ang= -0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.08125132 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003543633 0.001508026 -0.003689502 2 8 0.005055949 0.022541040 -0.010658973 3 6 -0.026665667 -0.034789238 0.012418590 4 6 0.017780791 0.012745626 -0.000081853 5 6 -0.004680097 0.003545047 -0.002816597 6 6 -0.002244740 -0.003730715 0.004678521 7 6 0.001569327 -0.001615292 0.000918496 8 6 0.009249720 -0.006735576 -0.004282271 9 6 -0.009194041 0.000861252 0.000033498 10 6 0.000846797 0.016782708 0.018794254 11 8 -0.009505588 -0.016821805 -0.008634410 12 6 0.003144818 -0.002972274 -0.000022490 13 1 -0.002180876 0.000443938 -0.001341251 14 1 -0.001473700 0.000701932 -0.000416071 15 1 -0.002525189 0.000298429 -0.001000905 16 8 0.001400956 -0.002652271 -0.002386788 17 6 0.005553661 0.014659886 0.010595409 18 6 -0.001571541 -0.000648514 -0.000901749 19 6 -0.000499163 -0.000673968 0.000178579 20 6 -0.000233176 0.001360411 0.001206299 21 6 -0.000445176 -0.001958645 -0.001243261 22 6 -0.002239897 -0.010504065 -0.002789329 23 1 -0.000558114 0.003489731 -0.001086940 24 1 -0.000633043 0.000598643 0.000645164 25 1 -0.000282791 -0.000112382 0.000310090 26 1 -0.000363928 -0.000040726 0.000091515 27 1 -0.000509700 -0.000014326 0.000135063 28 1 -0.000129065 0.001034573 0.000454144 29 1 0.000015559 0.000840310 0.000222251 30 6 0.001705946 -0.003011163 0.002473450 31 6 -0.000221842 -0.000076066 0.001030356 32 6 0.001155856 -0.000893192 -0.000696091 33 6 0.001443124 -0.000292980 -0.000374867 34 6 -0.000249100 0.000774774 -0.000083608 35 6 -0.001412412 0.001752393 -0.000620387 36 1 0.000148136 -0.000116891 -0.000133749 37 1 -0.000202422 0.000131490 0.000017415 38 1 0.000096390 -0.000168231 0.000033932 39 1 0.000220579 -0.000033019 -0.000066000 40 1 -0.000150423 -0.000312205 0.000144318 41 8 0.022892570 0.003566530 -0.007467364 42 1 -0.000080443 0.000365172 -0.001574136 43 1 -0.000634271 -0.000503995 -0.001613588 44 1 0.000149858 0.000675626 -0.000399162 ------------------------------------------------------------------- Cartesian Forces: Max 0.034789238 RMS 0.006645385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025398780 RMS 0.005401090 Search for a local minimum. Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 5.29D-03 DEPred=-1.14D-02 R=-4.63D-01 Trust test=-4.63D-01 RLast= 7.36D-01 DXMaxT set to 7.39D-01 ITU= -1 1 1 0 1 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00239 0.00368 0.00369 0.00369 Eigenvalues --- 0.00376 0.00688 0.00958 0.01260 0.01283 Eigenvalues --- 0.01288 0.01345 0.01401 0.01677 0.01758 Eigenvalues --- 0.01760 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01771 0.01774 0.02021 0.02748 0.04157 Eigenvalues --- 0.06986 0.07358 0.09933 0.10021 0.10411 Eigenvalues --- 0.10499 0.15448 0.15945 0.15957 0.15995 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16016 0.16038 0.16051 0.16313 0.18765 Eigenvalues --- 0.21911 0.21982 0.22000 0.22005 0.22265 Eigenvalues --- 0.22659 0.23431 0.23535 0.23951 0.24540 Eigenvalues --- 0.24740 0.24893 0.24974 0.25156 0.25380 Eigenvalues --- 0.26099 0.26143 0.27591 0.28067 0.28566 Eigenvalues --- 0.28883 0.31981 0.32383 0.32776 0.34754 Eigenvalues --- 0.34768 0.34800 0.34809 0.34811 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34816 0.34954 0.35398 0.36702 0.38213 Eigenvalues --- 0.38246 0.38507 0.38668 0.39939 0.41104 Eigenvalues --- 0.41203 0.41586 0.41674 0.41761 0.41777 Eigenvalues --- 0.41790 0.41791 0.41805 0.41879 0.42245 Eigenvalues --- 0.52653 0.60304 0.72347 0.74912 0.90000 Eigenvalues --- 1.68205 RFO step: Lambda=-6.63966704D-03 EMin= 1.87974373D-03 Quartic linear search produced a step of -0.59967. Iteration 1 RMS(Cart)= 0.12135078 RMS(Int)= 0.01473575 Iteration 2 RMS(Cart)= 0.05834785 RMS(Int)= 0.00192436 Iteration 3 RMS(Cart)= 0.00341730 RMS(Int)= 0.00061875 Iteration 4 RMS(Cart)= 0.00000831 RMS(Int)= 0.00061874 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69813 0.00764 0.00846 0.00323 0.01169 2.70983 R2 2.05930 0.00054 -0.00001 0.00076 0.00075 2.06005 R3 2.06471 0.00002 -0.00026 0.00068 0.00041 2.06513 R4 2.06660 -0.00053 -0.00099 0.00029 -0.00070 2.06590 R5 2.52773 0.01701 0.01182 0.01306 0.02488 2.55261 R6 2.82750 0.01236 -0.00018 0.01332 0.01315 2.84064 R7 2.27950 0.01518 0.00576 0.00600 0.01176 2.29126 R8 2.67002 0.00323 0.00837 -0.00541 0.00300 2.67302 R9 2.63652 0.02117 0.01828 0.00412 0.02244 2.65896 R10 2.63324 0.00207 0.00093 0.00487 0.00580 2.63904 R11 2.81789 0.00144 0.00675 -0.00062 0.00613 2.82402 R12 2.64163 -0.00775 -0.00919 -0.00026 -0.00950 2.63213 R13 2.05290 0.00003 -0.00084 0.00057 -0.00026 2.05264 R14 2.64624 -0.00287 -0.00434 0.00094 -0.00345 2.64279 R15 2.05293 0.00032 -0.00054 0.00059 0.00004 2.05298 R16 2.65551 0.00694 0.01088 0.00097 0.01186 2.66737 R17 2.80354 0.00507 0.00643 0.01130 0.01773 2.82127 R18 2.84865 0.00548 0.00627 -0.00671 -0.00044 2.84821 R19 2.49880 0.02454 0.00782 0.03350 0.04132 2.54012 R20 2.29435 -0.00322 0.00074 -0.00532 -0.00458 2.28976 R21 2.71770 0.00374 0.00273 0.00086 0.00359 2.72129 R22 2.05864 0.00062 0.00012 0.00084 0.00096 2.05960 R23 2.06151 0.00091 0.00124 0.00098 0.00222 2.06373 R24 2.06228 0.00068 0.00060 0.00077 0.00137 2.06365 R25 2.66100 -0.00052 -0.00548 0.00315 -0.00234 2.65866 R26 2.62579 0.00801 0.01052 0.00650 0.01700 2.64279 R27 2.62947 0.00155 0.00079 0.00225 0.00305 2.63252 R28 2.05364 -0.00036 0.00001 -0.00103 -0.00102 2.05262 R29 2.64176 0.00037 -0.00321 0.00243 -0.00075 2.64100 R30 2.05343 0.00008 -0.00000 0.00011 0.00011 2.05354 R31 2.63053 0.00163 0.00191 0.00079 0.00271 2.63324 R32 2.05259 0.00039 0.00011 0.00065 0.00076 2.05336 R33 2.63863 0.00110 -0.00296 0.00499 0.00203 2.64065 R34 2.05418 -0.00007 -0.00016 0.00005 -0.00011 2.05406 R35 2.06056 -0.00225 -0.00570 0.00034 -0.00536 2.05520 R36 2.64718 0.00121 -0.00215 0.00299 0.00082 2.64800 R37 2.64539 0.00127 0.00002 0.00281 0.00281 2.64820 R38 2.63124 0.00197 0.00091 0.00377 0.00468 2.63592 R39 2.05234 0.00038 0.00040 0.00048 0.00088 2.05322 R40 2.63648 0.00087 -0.00125 0.00174 0.00051 2.63699 R41 2.05354 0.00015 0.00008 0.00024 0.00032 2.05386 R42 2.63409 0.00170 0.00051 0.00323 0.00376 2.63784 R43 2.05356 0.00007 -0.00013 0.00025 0.00012 2.05368 R44 2.63475 0.00074 -0.00165 0.00178 0.00012 2.63487 R45 2.05374 0.00004 0.00004 0.00004 0.00008 2.05382 R46 2.05526 -0.00019 -0.00080 0.00008 -0.00071 2.05455 A1 1.83401 0.00183 -0.00157 0.00629 0.00471 1.83872 A2 1.91819 0.00225 0.00433 -0.00014 0.00418 1.92237 A3 1.92599 0.00004 0.00091 0.00227 0.00317 1.92916 A4 1.93388 -0.00159 0.00008 -0.00206 -0.00200 1.93188 A5 1.94069 -0.00087 -0.00132 -0.00211 -0.00344 1.93725 A6 1.91010 -0.00148 -0.00226 -0.00382 -0.00608 1.90402 A7 1.99407 0.00986 0.00954 -0.00226 0.00728 2.00135 A8 1.91996 0.02234 0.03174 0.00812 0.04497 1.96493 A9 2.12576 -0.00255 0.00439 0.00409 0.01360 2.13936 A10 2.18208 -0.00970 -0.00556 -0.00407 -0.00452 2.17756 A11 2.08435 -0.01746 -0.03005 0.01134 -0.01925 2.06510 A12 2.08973 0.02540 0.04327 -0.01328 0.02941 2.11914 A13 2.10902 -0.00792 -0.01320 0.00262 -0.01094 2.09808 A14 2.05152 0.00757 0.01502 -0.00400 0.01116 2.06267 A15 2.13601 -0.00046 0.02407 -0.01122 0.01287 2.14888 A16 2.09351 -0.00708 -0.03804 0.01508 -0.02292 2.07060 A17 2.11711 0.00051 -0.00062 0.00203 0.00135 2.11846 A18 2.07815 -0.00010 -0.00402 0.00200 -0.00207 2.07608 A19 2.08779 -0.00041 0.00469 -0.00379 0.00085 2.08864 A20 2.12251 -0.00093 -0.00785 0.00301 -0.00486 2.11765 A21 2.08295 0.00067 0.00640 -0.00229 0.00416 2.08711 A22 2.07753 0.00026 0.00157 -0.00093 0.00069 2.07822 A23 2.04307 0.00850 0.01888 -0.00557 0.01328 2.05635 A24 2.11107 -0.00771 -0.02164 -0.00002 -0.02167 2.08940 A25 2.12904 -0.00079 0.00276 0.00554 0.00828 2.13732 A26 2.12181 -0.00767 -0.01214 0.00327 -0.00894 2.11287 A27 2.12454 0.01853 0.05679 -0.03945 0.01716 2.14171 A28 2.03608 -0.01080 -0.04492 0.03759 -0.00751 2.02857 A29 1.95277 0.00194 0.05544 -0.05319 0.00238 1.95514 A30 2.14747 0.00064 -0.04154 0.04282 0.00143 2.14889 A31 2.17659 -0.00271 -0.01182 0.00876 -0.00294 2.17365 A32 1.99885 0.00476 -0.00370 0.00179 -0.00191 1.99695 A33 1.82417 0.00320 0.00197 0.00889 0.01082 1.83499 A34 1.91859 0.00075 0.00304 -0.00386 -0.00082 1.91776 A35 1.91056 0.00314 0.00433 0.00890 0.01319 1.92375 A36 1.94369 -0.00176 -0.00200 -0.00316 -0.00517 1.93852 A37 1.94632 -0.00240 -0.00320 -0.00410 -0.00737 1.93895 A38 1.91835 -0.00251 -0.00364 -0.00576 -0.00940 1.90895 A39 2.04205 0.01049 0.02428 0.00633 0.03069 2.07275 A40 2.16883 -0.01009 -0.02250 -0.00579 -0.02821 2.14062 A41 2.07212 -0.00040 -0.00220 -0.00031 -0.00251 2.06961 A42 2.10903 -0.00046 0.00026 -0.00100 -0.00076 2.10826 A43 2.07527 0.00062 0.00326 0.00032 0.00358 2.07885 A44 2.09848 -0.00014 -0.00341 0.00080 -0.00261 2.09587 A45 2.09137 0.00138 0.00292 0.00117 0.00410 2.09547 A46 2.09082 -0.00031 -0.00118 0.00084 -0.00035 2.09047 A47 2.10099 -0.00107 -0.00173 -0.00202 -0.00376 2.09724 A48 2.08664 0.00058 -0.00085 0.00170 0.00085 2.08749 A49 2.09769 -0.00023 0.00025 -0.00042 -0.00017 2.09752 A50 2.09883 -0.00034 0.00062 -0.00127 -0.00066 2.09817 A51 2.10242 -0.00066 -0.00062 -0.00178 -0.00243 2.09999 A52 2.10470 -0.00078 -0.00390 -0.00082 -0.00471 2.09999 A53 2.07602 0.00143 0.00453 0.00261 0.00715 2.08318 A54 2.10434 -0.00042 0.00073 0.00034 0.00111 2.10545 A55 2.09439 -0.00075 -0.00312 -0.00100 -0.00400 2.09039 A56 2.08300 0.00122 0.00321 0.00054 0.00386 2.08686 A57 2.09527 0.00155 0.00161 0.00074 0.00250 2.09777 A58 2.11202 -0.00162 -0.00376 0.00034 -0.00328 2.10874 A59 2.07440 0.00007 0.00062 -0.00033 0.00035 2.07475 A60 2.10399 0.00003 -0.00032 0.00059 0.00024 2.10422 A61 2.08313 -0.00003 0.00085 -0.00088 -0.00002 2.08311 A62 2.09599 0.00001 -0.00052 0.00028 -0.00023 2.09576 A63 2.09762 -0.00016 0.00039 -0.00092 -0.00053 2.09709 A64 2.08827 0.00026 -0.00018 0.00134 0.00116 2.08944 A65 2.09728 -0.00010 -0.00020 -0.00041 -0.00061 2.09666 A66 2.08931 -0.00015 -0.00106 0.00042 -0.00063 2.08868 A67 2.09831 -0.00011 -0.00001 -0.00068 -0.00070 2.09761 A68 2.09556 0.00026 0.00107 0.00027 0.00133 2.09689 A69 2.09590 0.00039 0.00106 0.00039 0.00145 2.09735 A70 2.09592 0.00005 0.00027 0.00009 0.00036 2.09628 A71 2.09135 -0.00044 -0.00133 -0.00047 -0.00180 2.08955 A72 2.10509 -0.00018 -0.00074 -0.00012 -0.00089 2.10420 A73 2.08408 0.00020 0.00076 0.00020 0.00098 2.08506 A74 2.09397 -0.00002 0.00001 -0.00014 -0.00010 2.09388 D1 -3.13105 0.00021 -0.00221 0.01278 0.01057 -3.12048 D2 -1.04958 0.00053 -0.00079 0.01384 0.01305 -1.03653 D3 1.05855 0.00016 -0.00020 0.01044 0.01023 1.06878 D4 -2.95409 -0.01310 -0.13382 0.06270 -0.07121 -3.02531 D5 -0.14771 0.01476 0.12515 0.08562 0.21087 0.06316 D6 -2.72263 0.01868 0.05251 0.25011 0.30226 -2.42037 D7 0.40519 0.02007 0.05482 0.30572 0.36055 0.76573 D8 0.76739 -0.01226 -0.21592 0.22425 0.00833 0.77572 D9 -2.38798 -0.01088 -0.21361 0.27986 0.06661 -2.32136 D10 -3.12480 0.00071 0.00542 0.03787 0.04245 -3.08235 D11 0.08719 0.00055 -0.01795 0.03970 0.02157 0.10876 D12 0.03073 -0.00096 0.00274 -0.01824 -0.01544 0.01529 D13 -3.04047 -0.00112 -0.02062 -0.01641 -0.03632 -3.07679 D14 3.09867 0.00046 -0.00131 -0.02783 -0.02969 3.06898 D15 -0.08597 0.00196 -0.00972 0.01361 0.00383 -0.08214 D16 -0.05690 0.00180 0.00095 0.02864 0.02962 -0.02728 D17 3.04165 0.00329 -0.00746 0.07009 0.06315 3.10480 D18 0.01159 -0.00010 -0.00532 -0.00425 -0.00981 0.00179 D19 3.13576 0.00053 -0.00083 0.01203 0.01109 -3.13633 D20 3.08458 0.00032 0.01853 -0.00712 0.01155 3.09613 D21 -0.07444 0.00095 0.02302 0.00916 0.03244 -0.04199 D22 -1.98321 -0.00040 0.05246 -0.07918 -0.02666 -2.00987 D23 1.21782 -0.00051 0.07528 -0.09416 -0.01879 1.19903 D24 1.23042 -0.00115 0.02765 -0.07653 -0.04897 1.18145 D25 -1.85173 -0.00125 0.05047 -0.09151 -0.04110 -1.89283 D26 -0.02958 0.00060 0.00489 0.01708 0.02215 -0.00743 D27 3.09036 0.00060 0.01554 0.00597 0.02172 3.11208 D28 3.12953 -0.00003 0.00042 0.00066 0.00114 3.13067 D29 -0.03372 -0.00003 0.01107 -0.01046 0.00070 -0.03301 D30 0.00455 -0.00027 -0.00180 -0.00702 -0.00861 -0.00407 D31 -3.13942 -0.00106 0.00311 -0.02537 -0.02201 3.12175 D32 -3.11546 -0.00028 -0.01243 0.00408 -0.00822 -3.12368 D33 0.02376 -0.00107 -0.00752 -0.01428 -0.02162 0.00214 D34 0.03817 -0.00084 -0.00080 -0.01567 -0.01687 0.02130 D35 -3.06246 -0.00295 0.00412 -0.05334 -0.04891 -3.11137 D36 -3.10102 -0.00002 -0.00586 0.00290 -0.00304 -3.10406 D37 0.08153 -0.00214 -0.00093 -0.03477 -0.03508 0.04646 D38 1.13448 -0.00067 -0.07791 0.05867 -0.01930 1.11519 D39 -1.98661 -0.00067 -0.06266 0.04543 -0.01731 -2.00392 D40 -2.00960 -0.00150 -0.07280 0.03939 -0.03333 -2.04293 D41 1.15249 -0.00149 -0.05755 0.02615 -0.03134 1.12115 D42 1.33411 0.00228 -0.01831 -0.00361 -0.02228 1.31183 D43 -1.92338 0.00087 0.00399 -0.01829 -0.01438 -1.93776 D44 -1.84852 0.00374 -0.02562 0.03521 0.00967 -1.83885 D45 1.17718 0.00232 -0.00331 0.02052 0.01757 1.19474 D46 3.08273 -0.00113 0.00622 0.03784 0.04377 3.12649 D47 0.05933 0.00003 -0.01514 0.05023 0.03538 0.09471 D48 3.12685 0.00017 -0.00189 0.01221 0.01037 3.13722 D49 -1.06867 0.00029 -0.00159 0.01157 0.00999 -1.05868 D50 1.04010 -0.00035 -0.00141 0.00766 0.00620 1.04631 D51 3.13074 0.00074 0.02553 -0.00640 0.01883 -3.13362 D52 0.02000 0.00033 0.02073 -0.01104 0.00945 0.02945 D53 -0.03017 0.00060 0.01057 0.00600 0.01658 -0.01359 D54 -3.14091 0.00019 0.00577 0.00137 0.00721 -3.13370 D55 -3.13969 -0.00030 -0.02327 0.00981 -0.01375 3.12974 D56 0.06012 -0.00146 -0.05021 0.01196 -0.03850 0.02162 D57 0.02273 -0.00041 -0.00844 -0.00371 -0.01213 0.01060 D58 -3.06065 -0.00157 -0.03537 -0.00156 -0.03688 -3.09753 D59 0.01301 -0.00026 -0.00279 -0.00477 -0.00762 0.00539 D60 -3.12524 -0.00025 -0.00288 -0.00362 -0.00650 -3.13174 D61 3.12334 0.00016 0.00216 -0.00009 0.00196 3.12530 D62 -0.01492 0.00017 0.00207 0.00107 0.00308 -0.01183 D63 0.01181 -0.00020 -0.00713 0.00128 -0.00582 0.00599 D64 -3.13717 0.00005 -0.00291 0.00266 -0.00023 -3.13739 D65 -3.13314 -0.00021 -0.00704 0.00012 -0.00695 -3.14009 D66 0.00107 0.00004 -0.00282 0.00150 -0.00135 -0.00028 D67 -0.01923 0.00040 0.00927 0.00098 0.01027 -0.00896 D68 3.11262 0.00054 0.01035 0.00142 0.01174 3.12436 D69 3.12975 0.00014 0.00505 -0.00040 0.00467 3.13442 D70 -0.02158 0.00028 0.00613 0.00003 0.00613 -0.01545 D71 0.00170 -0.00007 -0.00138 0.00028 -0.00114 0.00056 D72 3.08545 0.00101 0.02533 -0.00191 0.02330 3.10875 D73 -3.13031 -0.00020 -0.00241 -0.00013 -0.00253 -3.13284 D74 -0.04656 0.00089 0.02430 -0.00232 0.02191 -0.02464 D75 -3.09501 -0.00006 0.01860 -0.01405 0.00450 -3.09051 D76 0.06067 -0.00001 0.01827 -0.01281 0.00542 0.06609 D77 -0.01159 -0.00002 -0.00398 0.00063 -0.00334 -0.01493 D78 -3.13909 0.00003 -0.00430 0.00186 -0.00242 -3.14151 D79 3.09484 0.00010 -0.01894 0.01043 -0.00854 3.08630 D80 -0.03665 0.00006 -0.02528 0.01710 -0.00820 -0.04485 D81 0.01199 -0.00006 0.00356 -0.00440 -0.00085 0.01114 D82 -3.11950 -0.00009 -0.00278 0.00226 -0.00051 -3.12001 D83 0.00359 0.00010 0.00277 0.00257 0.00533 0.00891 D84 -3.13178 0.00001 -0.00037 0.00132 0.00095 -3.13084 D85 3.13099 0.00006 0.00311 0.00131 0.00440 3.13539 D86 -0.00438 -0.00004 -0.00003 0.00006 0.00002 -0.00436 D87 0.00420 -0.00012 -0.00108 -0.00201 -0.00309 0.00111 D88 -3.14044 -0.00006 -0.00179 -0.00117 -0.00296 3.13978 D89 3.13954 -0.00002 0.00208 -0.00075 0.00132 3.14086 D90 -0.00511 0.00003 0.00136 0.00009 0.00144 -0.00366 D91 -0.00380 0.00004 0.00066 -0.00174 -0.00108 -0.00488 D92 3.13143 0.00008 0.00087 0.00037 0.00124 3.13267 D93 3.14084 -0.00001 0.00138 -0.00258 -0.00120 3.13963 D94 -0.00711 0.00003 0.00158 -0.00046 0.00112 -0.00600 D95 -0.00439 0.00005 -0.00193 0.00499 0.00306 -0.00133 D96 3.12705 0.00008 0.00445 -0.00171 0.00272 3.12977 D97 -3.13964 0.00001 -0.00214 0.00288 0.00074 -3.13890 D98 -0.00821 0.00004 0.00424 -0.00383 0.00041 -0.00780 Item Value Threshold Converged? Maximum Force 0.025399 0.000450 NO RMS Force 0.005401 0.000300 NO Maximum Displacement 1.019952 0.001800 NO RMS Displacement 0.172739 0.001200 NO Predicted change in Energy=-7.913070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426171 0.939489 0.117598 2 8 0 0.514970 0.972299 1.548449 3 6 0 1.333783 0.040986 2.084005 4 6 0 1.270306 0.011416 3.585577 5 6 0 2.478649 -0.138303 4.305511 6 6 0 2.409480 -0.237902 5.696754 7 6 0 1.189374 -0.194385 6.367212 8 6 0 -0.015846 -0.040293 5.674744 9 6 0 0.042133 0.075411 4.269177 10 6 0 -1.273442 0.280506 3.562864 11 8 0 -1.686375 -0.832946 2.933172 12 6 0 -2.950454 -0.699975 2.256299 13 1 0 -3.133794 -1.673527 1.801935 14 1 0 -3.732527 -0.449104 2.976065 15 1 0 -2.891775 0.083119 1.497445 16 8 0 -1.926539 1.296354 3.661419 17 6 0 -1.304980 -0.023849 6.427585 18 6 0 -1.540618 1.017566 7.343719 19 6 0 -2.724735 1.069181 8.075732 20 6 0 -3.693960 0.076012 7.910230 21 6 0 -3.464716 -0.967258 7.015392 22 6 0 -2.278378 -1.016886 6.278646 23 1 0 -2.098602 -1.852801 5.606543 24 1 0 -4.203594 -1.754445 6.889363 25 1 0 -4.619931 0.116511 8.477340 26 1 0 -2.893472 1.886132 8.772154 27 1 0 -0.793640 1.797398 7.460855 28 1 0 1.167172 -0.302233 7.448006 29 1 0 3.330192 -0.348246 6.262408 30 6 0 3.823476 -0.132898 3.653848 31 6 0 4.622522 -1.283774 3.677188 32 6 0 5.903265 -1.269342 3.124789 33 6 0 6.406122 -0.100863 2.551181 34 6 0 5.621665 1.053623 2.534174 35 6 0 4.339725 1.037876 3.082351 36 1 0 3.735707 1.941859 3.077253 37 1 0 6.009422 1.969843 2.096689 38 1 0 7.404545 -0.088612 2.122167 39 1 0 6.507397 -2.172670 3.141462 40 1 0 4.230006 -2.195827 4.118332 41 8 0 1.993383 -0.716503 1.404850 42 1 0 -0.245866 1.755502 -0.148631 43 1 0 1.413788 1.092882 -0.324371 44 1 0 0.028654 -0.021326 -0.219980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433980 0.000000 3 C 2.344744 1.350784 0.000000 4 C 3.687922 2.375651 1.503205 0.000000 5 C 4.786744 3.562423 2.505584 1.414501 0.000000 6 C 6.037115 4.718283 3.779797 2.411835 1.396518 7 C 6.397330 5.003644 4.292100 2.790412 2.432280 8 C 5.660144 4.281754 3.836862 2.453870 2.847264 9 C 4.257902 2.903505 2.538607 1.407058 2.446141 10 C 3.897795 2.781162 3.006995 2.558042 3.847741 11 O 3.941045 3.165799 3.256715 3.143332 4.439962 12 C 4.320125 3.912380 4.351252 4.481949 5.830086 13 H 4.726331 4.514215 4.793575 5.041479 6.334376 14 H 5.233908 4.701032 5.167538 5.060822 6.359459 15 H 3.694065 3.521244 4.266283 4.657076 6.064299 16 O 4.268638 3.245092 3.833261 3.446250 4.677475 17 C 6.613686 5.301933 5.082712 3.835407 4.339602 18 C 7.489404 6.149198 6.072930 4.799714 5.169259 19 C 8.560195 7.287695 7.309552 6.102517 6.538180 20 C 8.856986 7.680539 7.695734 6.584127 7.151296 21 C 8.145812 7.034717 6.954188 5.928057 6.584391 22 C 7.007175 5.842466 5.635762 4.572000 5.224411 23 H 6.655815 5.592859 5.270291 4.348465 5.058005 24 H 8.634166 7.630553 7.548350 6.633012 7.344425 25 H 9.799272 8.666551 8.736541 7.657368 8.237653 26 H 9.317592 8.039557 8.124383 6.910296 7.273852 27 H 7.493155 6.111447 6.043296 4.739977 4.940750 28 H 7.471670 6.070797 5.377553 3.876515 3.409124 29 H 6.917390 5.647187 4.647171 3.396750 2.144446 30 C 5.019637 4.074356 2.948426 2.558156 1.494408 31 C 5.934892 5.147172 3.887033 3.594894 2.510595 32 C 6.627269 6.045124 4.866246 4.828765 3.794910 33 C 6.539455 6.071476 5.095782 5.240152 4.301642 34 C 5.731145 5.201595 4.428771 4.596300 3.799588 35 C 4.910738 4.121396 3.320569 3.275392 2.518556 36 H 4.551630 3.694649 3.220109 3.172256 2.723212 37 H 6.012580 5.611119 5.057890 5.339611 4.667926 38 H 7.333007 6.994350 6.072266 6.307176 5.388313 39 H 7.470649 6.952532 5.725799 5.691625 4.660952 40 H 6.348641 5.517500 4.186875 3.730358 2.708448 41 O 2.618297 2.249083 1.212482 2.410036 2.997270 42 H 1.090132 2.018009 3.227928 4.391461 5.554175 43 H 1.092819 2.080833 2.629289 4.059292 4.907703 44 H 1.093226 2.085937 2.648695 4.003128 5.147448 6 7 8 9 10 6 C 0.000000 7 C 1.392863 0.000000 8 C 2.433463 1.398503 0.000000 9 C 2.782171 2.406388 1.411513 0.000000 10 C 4.287907 3.762360 2.478809 1.507209 0.000000 11 O 4.976695 4.524414 3.306838 2.365958 1.344173 12 C 6.385854 5.856057 4.553336 3.688967 2.341116 13 H 6.925209 6.459056 5.233326 4.385496 3.221805 14 H 6.720938 5.982463 4.611259 4.024339 2.631304 15 H 6.770566 6.359829 5.073069 4.036134 2.631335 16 O 5.029671 4.387771 3.080722 2.394940 1.211691 17 C 3.791721 2.500906 1.492952 2.546230 2.881016 18 C 4.460041 3.142490 2.495891 3.584070 3.861282 19 C 5.807596 4.453750 3.785995 4.809678 4.805646 20 C 6.499999 5.128447 4.305746 5.216863 4.979991 21 C 6.064399 4.762145 3.814617 4.574586 4.275341 22 C 4.787633 3.565061 2.537220 3.258197 3.173105 23 H 4.789451 3.760286 2.761831 3.176365 3.067329 24 H 6.888756 5.638309 4.685173 5.314127 4.877747 25 H 7.567687 6.188483 5.392284 6.280538 5.947937 26 H 6.487751 5.175126 4.646052 5.672150 5.686759 27 H 4.185030 3.015891 2.678108 3.721634 4.210166 28 H 2.148104 1.086389 2.147697 3.393123 4.624988 29 H 1.086209 2.148897 3.411181 3.868306 5.373668 30 C 2.486741 3.782145 4.339699 3.836741 5.114465 31 C 3.173335 4.495499 5.201052 4.814333 6.101020 32 C 4.459305 5.821478 6.561151 6.121344 7.355206 33 C 5.087884 6.464155 7.141568 6.594160 7.755298 34 C 4.689145 5.991236 6.545331 5.924383 7.014158 35 C 3.491212 4.715240 5.182080 4.561162 5.684378 36 H 3.656778 4.676663 4.974940 4.306600 5.299762 37 H 5.549251 6.793682 7.290197 6.626999 7.618637 38 H 6.144155 7.527281 8.227111 7.670833 8.804506 39 H 5.202477 6.526902 7.315548 6.937237 8.169278 40 H 3.104706 4.278863 5.009591 4.766504 6.060421 41 O 4.338506 5.054114 4.767206 3.555119 4.040197 42 H 6.722578 6.951128 6.098318 4.735259 4.123921 43 H 6.246306 6.817969 6.270352 4.900752 4.794972 44 H 6.381456 6.690913 5.894922 4.490219 4.012040 11 12 13 14 15 11 O 0.000000 12 C 1.440047 0.000000 13 H 2.020222 1.089892 0.000000 14 H 2.082285 1.092079 1.798965 0.000000 15 H 2.086499 1.092034 1.799193 1.782258 0.000000 16 O 2.263171 2.647281 3.706122 2.603445 2.662031 17 C 3.607079 4.534794 5.240480 4.241086 5.180313 18 C 4.785244 5.551524 6.363297 5.102155 6.072704 19 C 5.580520 6.086597 6.859323 5.415481 6.653878 20 C 5.443134 5.755163 6.378553 4.962179 6.462768 21 C 4.454779 4.794254 5.271475 4.081221 5.646175 22 C 3.402425 4.090403 4.604764 3.652939 4.944305 23 H 2.890838 3.644008 3.946999 3.399925 4.611030 24 H 4.778808 4.914016 5.199321 4.152075 5.845537 25 H 6.343896 6.492700 7.069219 5.601021 7.190728 26 H 6.553181 7.010532 7.830254 6.304918 7.494815 27 H 5.311835 6.162476 7.038964 5.813533 6.550052 28 H 5.367319 6.638288 7.228892 6.635275 7.213372 29 H 6.040255 7.457824 7.964628 7.790521 7.848810 30 C 5.600705 6.939801 7.362522 7.592928 7.056298 31 C 6.368594 7.727206 7.989301 8.425859 7.942566 32 C 7.604590 8.914415 9.142305 9.671783 9.046001 33 C 8.134517 9.380373 9.697662 10.153521 9.359226 34 C 7.558160 8.754058 9.199543 9.484427 8.631069 35 C 6.311585 7.539841 8.052619 8.208755 7.464455 36 H 6.092558 7.235882 7.866861 7.842286 7.062169 37 H 8.232898 9.350549 9.846798 10.076218 9.118669 38 H 9.157324 10.373898 10.661665 11.175575 10.316685 39 H 8.305187 9.612663 9.746591 10.385282 9.804887 40 H 6.185920 7.567281 7.737186 8.231509 7.923535 41 O 3.986219 5.016648 5.230824 5.943589 4.951034 42 H 4.274651 4.373540 4.889078 5.175018 3.536561 43 H 4.891974 5.377806 5.731902 6.305169 4.782939 44 H 3.680002 3.932888 4.101096 4.954208 3.389596 16 17 18 19 20 16 O 0.000000 17 C 3.127450 0.000000 18 C 3.712948 1.406901 0.000000 19 C 4.491646 2.434504 1.393070 0.000000 20 C 4.760820 2.813438 2.417507 1.397559 0.000000 21 C 4.328864 2.428991 2.783789 2.412256 1.393450 22 C 3.510662 1.398502 2.411983 2.789342 2.420819 23 H 3.705440 2.156156 3.401195 3.876457 3.401832 24 H 4.991190 3.407369 3.870649 3.401082 2.156959 25 H 5.642648 3.900012 3.402818 2.158851 1.086589 26 H 5.234731 3.415896 2.150593 1.086685 2.158756 27 H 3.996275 2.155471 1.086202 2.153486 3.402493 28 H 5.144392 2.688920 3.014111 4.173938 4.897685 29 H 6.091229 4.649445 5.172955 6.477607 7.227311 30 C 5.924989 5.831515 6.611521 7.992317 8.641312 31 C 7.039000 6.654877 7.531528 8.880641 9.430352 32 C 8.256912 8.026114 8.856675 10.218753 10.808198 33 C 8.521625 8.630964 9.347191 10.736025 11.435137 34 C 7.635770 8.018604 8.627358 10.018558 10.799933 35 C 6.298269 6.646845 7.262100 8.651094 9.421979 36 H 5.728783 6.363745 6.848112 8.214844 9.057538 37 H 8.116738 8.731090 9.243443 10.622883 11.469066 38 H 9.558063 9.715794 10.416534 11.806259 12.518210 39 H 9.134318 8.743527 9.623258 10.958508 11.483266 40 H 7.092753 6.378574 7.350449 8.642321 9.073531 41 O 4.950705 6.048705 7.125048 8.363610 8.677206 42 H 4.189506 6.894522 7.639125 8.617191 8.924981 43 H 5.204393 7.363945 8.217894 9.364276 9.743293 44 H 4.541401 6.780022 7.794321 8.808473 8.942463 21 22 23 24 25 21 C 0.000000 22 C 1.397374 0.000000 23 H 2.152976 1.087564 0.000000 24 H 1.086962 2.150215 2.467041 0.000000 25 H 2.155544 3.406129 4.298461 2.489073 0.000000 26 H 3.399172 3.876008 4.963117 4.302921 2.489806 27 H 3.869936 3.394445 4.297132 4.956811 4.301061 28 H 4.699340 3.708092 4.057158 5.591612 5.892829 29 H 6.864469 5.648310 5.671477 7.689499 8.265977 30 C 8.069317 6.701017 6.468546 8.805216 9.727251 31 C 8.754839 7.379786 7.015677 9.404251 10.508340 32 C 10.148256 8.772105 8.398178 10.796107 11.887306 33 C 10.867992 9.494927 9.205154 11.581029 12.519603 34 C 10.330904 8.984362 8.802799 11.108043 11.878118 35 C 8.966531 7.631359 7.495306 9.761081 10.499060 36 H 8.707352 7.427806 7.405127 9.551300 10.114816 37 H 11.071562 9.751766 9.626615 11.880477 12.535178 38 H 11.952260 10.578139 10.274388 12.658991 13.602144 39 H 10.765843 9.400404 8.957799 11.355483 12.551071 40 H 8.313307 6.958155 6.510278 8.888140 10.132583 41 O 7.831468 6.487839 5.974088 8.340247 9.718536 42 H 8.312499 7.288836 7.040916 8.804357 9.809491 43 H 9.050751 7.853855 7.495977 9.576023 10.715838 44 H 8.090057 6.967472 6.467448 8.453306 9.862642 26 27 28 29 30 26 H 0.000000 27 H 2.477231 0.000000 28 H 4.799077 2.872873 0.000000 29 H 7.072854 4.800631 2.467067 0.000000 30 C 8.682795 6.287854 4.634681 2.663511 0.000000 31 C 9.617545 7.290033 5.207873 3.037876 1.401262 32 C 10.919355 8.547215 6.485066 4.160982 2.428359 33 C 11.363587 8.918793 7.173984 4.826567 2.808373 34 C 10.588344 8.122901 6.769535 4.595194 2.427959 35 C 9.241890 6.789669 5.560569 3.612928 1.401369 36 H 8.739623 6.304904 5.544078 3.943885 2.155175 37 H 11.127909 8.665199 7.566129 5.468548 3.409490 38 H 12.416566 9.963376 8.204574 5.814581 3.895134 39 H 11.685671 9.366095 7.110757 4.812843 3.409786 40 H 9.437393 7.235698 4.904424 2.969896 2.153297 41 O 9.215868 7.124773 6.113426 5.051588 2.957672 42 H 9.306304 7.629291 7.996239 7.636449 5.880854 43 H 10.095965 8.122735 7.900443 7.009643 4.809922 44 H 9.645501 7.935940 7.757135 7.282058 5.423989 31 32 33 34 35 31 C 0.000000 32 C 1.394866 0.000000 33 C 2.418346 1.395433 0.000000 34 C 2.787147 2.413357 1.395887 0.000000 35 C 2.413268 2.787420 2.418443 1.394315 0.000000 36 H 3.398687 3.874581 3.403026 2.154237 1.087221 37 H 3.873949 3.400085 2.156793 1.086833 2.151274 38 H 3.403844 2.157132 1.086762 2.157108 3.403535 39 H 2.151718 1.086856 2.156634 3.400336 3.874262 40 H 1.086517 2.155295 3.402987 3.873654 3.397371 41 O 3.521035 4.307087 4.600582 4.192034 3.375971 42 H 6.897484 7.594522 7.415121 6.489838 5.655252 43 H 5.653047 6.134509 5.883640 5.087145 4.491090 44 H 6.155104 6.874305 6.953974 6.326345 5.532868 36 37 38 39 40 36 H 0.000000 37 H 2.476302 0.000000 38 H 4.300626 2.486816 0.000000 39 H 4.961425 4.301156 2.487395 0.000000 40 H 4.295186 4.960460 4.301480 2.478169 0.000000 41 O 3.591589 4.880949 5.494495 5.050997 3.814953 42 H 5.127766 6.649513 8.190609 8.477134 7.338488 43 H 4.205129 5.267868 6.578043 6.972853 6.203571 44 H 5.335549 6.715749 7.739118 7.609315 6.418781 41 42 43 44 41 O 0.000000 42 H 3.679449 0.000000 43 H 2.569048 1.795662 0.000000 44 H 2.642631 1.799325 1.780717 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563120 3.706700 -0.739293 2 8 0 -0.994508 2.394019 -0.838518 3 6 0 -1.490439 1.496827 0.041095 4 6 0 -0.754584 0.186520 0.005938 5 6 0 -1.507586 -1.008325 0.084342 6 6 0 -0.817196 -2.221600 0.124196 7 6 0 0.574563 -2.265546 0.090420 8 6 0 1.337247 -1.096335 0.006329 9 6 0 0.650495 0.135623 -0.048608 10 6 0 1.505764 1.369752 -0.179440 11 8 0 1.579279 2.056575 0.973674 12 6 0 2.401321 3.237323 0.911883 13 1 0 2.350673 3.671932 1.910088 14 1 0 3.426612 2.962960 0.654704 15 1 0 2.012442 3.929197 0.161800 16 8 0 2.141622 1.631953 -1.177002 17 6 0 2.827604 -1.183961 -0.001842 18 6 0 3.461416 -1.837006 -1.074775 19 6 0 4.849011 -1.951583 -1.120537 20 6 0 5.629688 -1.420516 -0.090157 21 6 0 5.011198 -0.783651 0.983889 22 6 0 3.619499 -0.665753 1.027804 23 1 0 3.147729 -0.193679 1.886509 24 1 0 5.606139 -0.380553 1.799391 25 1 0 6.712371 -1.505369 -0.125842 26 1 0 5.321776 -2.451330 -1.961745 27 1 0 2.855164 -2.236240 -1.882801 28 1 0 1.082512 -3.223973 0.150789 29 1 0 -1.383188 -3.147046 0.179445 30 6 0 -3.001627 -1.034770 0.064398 31 6 0 -3.713648 -1.478754 1.186645 32 6 0 -5.105544 -1.564186 1.155351 33 6 0 -5.803297 -1.216913 -0.002136 34 6 0 -5.101387 -0.784960 -1.128742 35 6 0 -3.710345 -0.695299 -1.095908 36 1 0 -3.166136 -0.369009 -1.978756 37 1 0 -5.637112 -0.520651 -2.036678 38 1 0 -6.887632 -1.284899 -0.027604 39 1 0 -5.644611 -1.900802 2.037027 40 1 0 -3.171987 -1.743947 2.090412 41 8 0 -2.392575 1.762817 0.806282 42 1 0 -1.077198 4.291497 -1.520497 43 1 0 -2.642446 3.662790 -0.904763 44 1 0 -1.369824 4.134678 0.247933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3771917 0.1331395 0.1081183 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2233.6829106278 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.43D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999911 -0.009754 0.001199 -0.008993 Ang= -1.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.004979 -0.002631 -0.012160 Ang= -1.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09217476 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000730262 0.002281766 -0.001612211 2 8 -0.001971930 0.001069338 0.004137306 3 6 -0.005041170 -0.007034621 -0.001632333 4 6 0.004501547 0.002563210 -0.000234951 5 6 -0.001966354 0.001276176 -0.002036397 6 6 -0.000824410 -0.000708786 0.002158265 7 6 0.001049156 -0.000875933 0.000820950 8 6 0.002362693 -0.002526404 -0.003135784 9 6 -0.001970519 -0.002206856 0.000615533 10 6 -0.000101264 0.007229685 0.008977344 11 8 0.001244336 -0.000722351 -0.006495317 12 6 0.000541141 -0.001819647 0.001390458 13 1 -0.000738475 0.000177272 -0.000581082 14 1 -0.000896087 0.000141111 -0.000499407 15 1 -0.000560901 0.000213736 -0.000485177 16 8 0.001120475 -0.002487650 -0.004852367 17 6 0.001781770 0.007146901 0.003872923 18 6 -0.000032039 -0.001709268 -0.000964958 19 6 -0.000562853 -0.000747947 0.000001172 20 6 0.000120388 0.001122551 0.000665633 21 6 0.001144993 -0.000855675 -0.001292797 22 6 -0.000692178 -0.003860093 -0.000575504 23 1 -0.000098101 0.001422458 -0.000835941 24 1 -0.000180486 0.000204050 0.000240199 25 1 -0.000003909 -0.000067903 0.000176788 26 1 -0.000075374 0.000070517 -0.000023556 27 1 0.000045416 0.000216036 0.000054286 28 1 -0.000249043 0.000458324 0.000159602 29 1 0.000120408 0.000321167 -0.000114473 30 6 0.000084636 -0.001024549 0.001437656 31 6 0.000535721 0.000021753 0.000297523 32 6 -0.000206922 -0.000170946 0.000223587 33 6 0.000254171 0.000341908 -0.000103755 34 6 0.000286260 -0.000139600 -0.000375671 35 6 -0.000929838 0.000357518 -0.000734722 36 1 -0.000048594 -0.000032384 -0.000078707 37 1 -0.000018399 0.000058489 0.000025813 38 1 -0.000006261 -0.000009411 0.000015280 39 1 -0.000036904 -0.000007504 -0.000022303 40 1 -0.000066590 -0.000052217 -0.000104104 41 8 0.001993880 0.000830749 0.002664812 42 1 -0.000328449 -0.000145363 -0.000293722 43 1 -0.000370642 -0.000267515 -0.000737329 44 1 0.000060436 -0.000052091 -0.000112561 ------------------------------------------------------------------- Cartesian Forces: Max 0.008977344 RMS 0.001979111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008660539 RMS 0.001582415 Search for a local minimum. Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 DE= -5.63D-03 DEPred=-7.91D-03 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-01 DXNew= 1.2436D+00 2.3540D+00 Trust test= 7.12D-01 RLast= 7.85D-01 DXMaxT set to 1.24D+00 ITU= 1 -1 1 1 0 1 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00281 0.00368 0.00369 0.00369 Eigenvalues --- 0.00469 0.00721 0.00959 0.01237 0.01282 Eigenvalues --- 0.01295 0.01393 0.01454 0.01674 0.01751 Eigenvalues --- 0.01759 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01772 0.01782 0.02027 0.02749 0.03999 Eigenvalues --- 0.06274 0.07955 0.09895 0.09958 0.10362 Eigenvalues --- 0.10411 0.14924 0.15502 0.15964 0.15982 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16046 0.16078 0.16146 0.16932 Eigenvalues --- 0.21816 0.21989 0.22001 0.22004 0.22323 Eigenvalues --- 0.22686 0.22975 0.23503 0.23645 0.24191 Eigenvalues --- 0.24817 0.24961 0.24965 0.25232 0.25310 Eigenvalues --- 0.25979 0.26249 0.27146 0.28043 0.28593 Eigenvalues --- 0.28769 0.31805 0.32353 0.32567 0.34754 Eigenvalues --- 0.34766 0.34798 0.34808 0.34811 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34816 0.34955 0.35429 0.36683 0.38227 Eigenvalues --- 0.38252 0.38511 0.38661 0.39381 0.41163 Eigenvalues --- 0.41236 0.41632 0.41689 0.41752 0.41778 Eigenvalues --- 0.41784 0.41794 0.41805 0.41874 0.42254 Eigenvalues --- 0.49251 0.55618 0.70373 0.74665 0.89627 Eigenvalues --- 1.68678 RFO step: Lambda=-4.07683857D-03 EMin= 1.99365145D-03 Quartic linear search produced a step of 0.00789. Iteration 1 RMS(Cart)= 0.11118230 RMS(Int)= 0.00424304 Iteration 2 RMS(Cart)= 0.00900445 RMS(Int)= 0.00020269 Iteration 3 RMS(Cart)= 0.00003646 RMS(Int)= 0.00020219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70983 0.00270 -0.00002 0.00696 0.00694 2.71677 R2 2.06005 0.00017 0.00001 0.00086 0.00087 2.06092 R3 2.06513 -0.00007 0.00001 0.00089 0.00090 2.06603 R4 2.06590 0.00006 0.00001 0.00107 0.00107 2.06697 R5 2.55261 0.00258 0.00004 0.00245 0.00249 2.55511 R6 2.84064 -0.00268 0.00011 0.01031 0.01042 2.85106 R7 2.29126 -0.00093 0.00002 0.00211 0.00213 2.29338 R8 2.67302 -0.00169 -0.00009 -0.00345 -0.00353 2.66949 R9 2.65896 -0.00321 -0.00006 -0.00341 -0.00346 2.65550 R10 2.63904 0.00159 0.00003 0.01230 0.01233 2.65137 R11 2.82402 -0.00039 -0.00004 -0.00050 -0.00054 2.82348 R12 2.63213 -0.00093 0.00005 -0.00058 -0.00055 2.63158 R13 2.05264 0.00001 0.00001 0.00074 0.00075 2.05338 R14 2.64279 0.00075 0.00003 0.00181 0.00183 2.64462 R15 2.05298 0.00012 0.00001 0.00095 0.00096 2.05394 R16 2.66737 -0.00053 -0.00005 -0.01466 -0.01471 2.65266 R17 2.82127 -0.00055 0.00006 0.00510 0.00516 2.82643 R18 2.84821 0.00103 -0.00009 -0.00539 -0.00548 2.84274 R19 2.54012 0.00492 0.00022 0.03444 0.03466 2.57478 R20 2.28976 -0.00308 -0.00005 -0.00550 -0.00554 2.28422 R21 2.72129 0.00142 -0.00001 0.00109 0.00108 2.72238 R22 2.05960 0.00021 0.00001 0.00116 0.00117 2.06077 R23 2.06373 0.00034 0.00000 0.00205 0.00205 2.06578 R24 2.06365 0.00046 0.00000 0.00221 0.00221 2.06586 R25 2.65866 -0.00184 0.00005 -0.00196 -0.00189 2.65677 R26 2.64279 0.00176 -0.00000 0.00923 0.00925 2.65203 R27 2.63252 0.00043 0.00001 0.00444 0.00446 2.63698 R28 2.05262 0.00019 -0.00001 -0.00026 -0.00027 2.05235 R29 2.64100 -0.00035 0.00004 0.00235 0.00237 2.64338 R30 2.05354 0.00005 0.00000 0.00031 0.00031 2.05385 R31 2.63324 0.00105 -0.00000 0.00447 0.00445 2.63769 R32 2.05336 0.00009 0.00000 0.00081 0.00081 2.05417 R33 2.64065 -0.00094 0.00005 0.00264 0.00269 2.64335 R34 2.05406 -0.00005 0.00000 0.00000 0.00000 2.05407 R35 2.05520 -0.00059 0.00003 0.00043 0.00046 2.05566 R36 2.64800 0.00016 0.00003 0.00409 0.00413 2.65213 R37 2.64820 0.00039 0.00002 0.00480 0.00482 2.65303 R38 2.63592 -0.00003 0.00002 0.00413 0.00416 2.64007 R39 2.05322 0.00003 0.00000 0.00057 0.00057 2.05379 R40 2.63699 0.00043 0.00002 0.00345 0.00347 2.64045 R41 2.05386 -0.00001 0.00000 0.00028 0.00028 2.05414 R42 2.63784 0.00001 0.00002 0.00392 0.00394 2.64178 R43 2.05368 -0.00001 0.00000 0.00030 0.00030 2.05398 R44 2.63487 0.00037 0.00002 0.00325 0.00327 2.63815 R45 2.05382 0.00003 0.00000 0.00026 0.00026 2.05408 R46 2.05455 0.00000 0.00000 0.00027 0.00027 2.05482 A1 1.83872 0.00027 0.00006 0.00991 0.00994 1.84866 A2 1.92237 0.00132 -0.00002 0.00637 0.00632 1.92869 A3 1.92916 -0.00030 0.00001 -0.00196 -0.00196 1.92720 A4 1.93188 -0.00022 -0.00002 -0.00077 -0.00083 1.93105 A5 1.93725 -0.00041 -0.00001 -0.00573 -0.00574 1.93151 A6 1.90402 -0.00061 -0.00002 -0.00719 -0.00721 1.89681 A7 2.00135 0.00369 -0.00007 -0.00353 -0.00360 1.99775 A8 1.96493 -0.00489 -0.00006 -0.00290 -0.00426 1.96067 A9 2.13936 0.00534 0.00005 0.00754 0.00628 2.14564 A10 2.17756 -0.00034 0.00004 -0.00006 -0.00133 2.17623 A11 2.06510 0.00524 0.00024 0.03060 0.03063 2.09573 A12 2.11914 -0.00704 -0.00034 -0.03158 -0.03203 2.08711 A13 2.09808 0.00179 0.00009 -0.00018 -0.00019 2.09790 A14 2.06267 -0.00031 -0.00011 -0.00363 -0.00373 2.05895 A15 2.14888 0.00010 -0.00022 -0.00272 -0.00295 2.14593 A16 2.07060 0.00022 0.00032 0.00643 0.00675 2.07735 A17 2.11846 -0.00074 0.00002 0.00014 0.00013 2.11859 A18 2.07608 0.00020 0.00004 0.00138 0.00141 2.07749 A19 2.08864 0.00054 -0.00005 -0.00154 -0.00159 2.08705 A20 2.11765 -0.00062 0.00006 -0.00425 -0.00423 2.11343 A21 2.08711 0.00060 -0.00005 0.00394 0.00390 2.09100 A22 2.07822 0.00002 -0.00002 0.00048 0.00047 2.07868 A23 2.05635 0.00098 -0.00014 0.00307 0.00289 2.05923 A24 2.08940 -0.00169 0.00011 0.00859 0.00872 2.09812 A25 2.13732 0.00071 0.00003 -0.01174 -0.01170 2.12562 A26 2.11287 -0.00112 0.00009 0.00438 0.00440 2.11727 A27 2.14171 -0.00754 -0.00061 -0.03520 -0.03589 2.10582 A28 2.02857 0.00866 0.00053 0.03063 0.03104 2.05961 A29 1.95514 -0.00168 -0.00071 -0.03971 -0.04066 1.91449 A30 2.14889 0.00445 0.00056 0.04574 0.04608 2.19497 A31 2.17365 -0.00222 0.00013 -0.00201 -0.00213 2.17151 A32 1.99695 0.00292 0.00003 0.00498 0.00501 2.00196 A33 1.83499 0.00106 0.00006 0.01581 0.01581 1.85080 A34 1.91776 0.00121 -0.00005 0.00372 0.00364 1.92140 A35 1.92375 0.00042 0.00005 0.00781 0.00781 1.93157 A36 1.93852 -0.00078 -0.00001 -0.00691 -0.00697 1.93155 A37 1.93895 -0.00091 -0.00002 -0.00868 -0.00877 1.93018 A38 1.90895 -0.00089 -0.00003 -0.01053 -0.01058 1.89837 A39 2.07275 0.00432 -0.00008 0.02274 0.02248 2.09522 A40 2.14062 -0.00521 0.00007 -0.02749 -0.02755 2.11307 A41 2.06961 0.00088 0.00001 0.00418 0.00412 2.07373 A42 2.10826 -0.00054 -0.00001 -0.00423 -0.00420 2.10406 A43 2.07885 0.00038 -0.00001 0.00225 0.00220 2.08105 A44 2.09587 0.00016 0.00002 0.00213 0.00213 2.09800 A45 2.09547 0.00030 -0.00001 0.00194 0.00193 2.09741 A46 2.09047 -0.00011 0.00001 0.00044 0.00045 2.09092 A47 2.09724 -0.00018 -0.00001 -0.00237 -0.00238 2.09486 A48 2.08749 0.00012 0.00002 0.00260 0.00260 2.09009 A49 2.09752 -0.00008 -0.00000 -0.00094 -0.00093 2.09659 A50 2.09817 -0.00004 -0.00001 -0.00167 -0.00167 2.09649 A51 2.09999 -0.00028 -0.00001 -0.00353 -0.00354 2.09645 A52 2.09999 -0.00023 0.00001 -0.00211 -0.00210 2.09789 A53 2.08318 0.00051 -0.00000 0.00562 0.00561 2.08878 A54 2.10545 -0.00048 -0.00000 -0.00095 -0.00092 2.10453 A55 2.09039 -0.00043 0.00001 -0.00442 -0.00444 2.08595 A56 2.08686 0.00093 -0.00001 0.00560 0.00556 2.09242 A57 2.09777 0.00087 -0.00000 0.00354 0.00349 2.10127 A58 2.10874 -0.00094 0.00002 -0.00230 -0.00233 2.10642 A59 2.07475 0.00008 -0.00001 -0.00031 -0.00035 2.07441 A60 2.10422 -0.00009 0.00001 0.00022 0.00023 2.10445 A61 2.08311 0.00004 -0.00001 -0.00071 -0.00073 2.08238 A62 2.09576 0.00006 0.00001 0.00047 0.00047 2.09623 A63 2.09709 0.00013 -0.00001 -0.00016 -0.00017 2.09691 A64 2.08944 -0.00009 0.00001 0.00061 0.00062 2.09006 A65 2.09666 -0.00004 -0.00000 -0.00045 -0.00045 2.09621 A66 2.08868 -0.00002 0.00001 0.00015 0.00016 2.08884 A67 2.09761 -0.00000 -0.00001 -0.00048 -0.00048 2.09712 A68 2.09689 0.00002 -0.00000 0.00033 0.00033 2.09723 A69 2.09735 -0.00003 -0.00000 0.00026 0.00026 2.09761 A70 2.09628 0.00006 -0.00000 0.00036 0.00036 2.09664 A71 2.08955 -0.00004 0.00000 -0.00062 -0.00062 2.08893 A72 2.10420 -0.00007 0.00000 -0.00008 -0.00007 2.10413 A73 2.08506 0.00002 -0.00000 -0.00006 -0.00007 2.08499 A74 2.09388 0.00005 -0.00000 0.00013 0.00013 2.09401 D1 -3.12048 -0.00050 0.00011 -0.02288 -0.02280 3.13990 D2 -1.03653 0.00008 0.00011 -0.01476 -0.01461 -1.05114 D3 1.06878 -0.00001 0.00008 -0.02085 -0.02077 1.04801 D4 -3.02531 -0.00224 0.00120 -0.18040 -0.17934 3.07854 D5 0.06316 0.00003 0.00002 -0.08942 -0.08927 -0.02611 D6 -2.42037 0.00053 0.00169 -0.03308 -0.03151 -2.45188 D7 0.76573 0.00069 0.00212 -0.00313 -0.00107 0.76466 D8 0.77572 -0.00199 0.00291 -0.12668 -0.12371 0.65201 D9 -2.32136 -0.00184 0.00333 -0.09673 -0.09327 -2.41464 D10 -3.08235 0.00071 0.00026 0.03493 0.03581 -3.04654 D11 0.10876 0.00047 0.00041 0.03306 0.03396 0.14272 D12 0.01529 0.00032 -0.00016 0.00451 0.00435 0.01964 D13 -3.07679 0.00009 -0.00002 0.00264 0.00250 -3.07428 D14 3.06898 -0.00067 -0.00022 -0.05119 -0.05099 3.01799 D15 -0.08214 -0.00094 0.00016 -0.07659 -0.07566 -0.15780 D16 -0.02728 -0.00060 0.00022 -0.02143 -0.02129 -0.04857 D17 3.10480 -0.00086 0.00060 -0.04683 -0.04596 3.05883 D18 0.00179 0.00024 -0.00001 0.00851 0.00854 0.01033 D19 -3.13633 0.00010 0.00010 0.01664 0.01670 -3.11963 D20 3.09613 0.00046 -0.00015 0.01004 0.01005 3.10617 D21 -0.04199 0.00032 -0.00005 0.01817 0.01821 -0.02378 D22 -2.00987 -0.00065 -0.00090 -0.12239 -0.12322 -2.13310 D23 1.19903 -0.00092 -0.00114 -0.13853 -0.13961 1.05942 D24 1.18145 -0.00087 -0.00075 -0.12399 -0.12481 1.05665 D25 -1.89283 -0.00114 -0.00099 -0.14013 -0.14119 -2.03402 D26 -0.00743 -0.00049 0.00011 -0.00504 -0.00504 -0.01247 D27 3.11208 0.00005 -0.00003 0.00403 0.00399 3.11606 D28 3.13067 -0.00035 0.00000 -0.01321 -0.01324 3.11743 D29 -0.03301 0.00019 -0.00014 -0.00415 -0.00421 -0.03722 D30 -0.00407 0.00020 -0.00004 -0.01139 -0.01135 -0.01541 D31 3.12175 0.00031 -0.00021 -0.01692 -0.01697 3.10479 D32 -3.12368 -0.00034 0.00010 -0.02045 -0.02035 3.13915 D33 0.00214 -0.00023 -0.00007 -0.02598 -0.02597 -0.02383 D34 0.02130 0.00033 -0.00012 0.02452 0.02447 0.04577 D35 -3.11137 0.00066 -0.00044 0.04868 0.04886 -3.06251 D36 -3.10406 0.00024 0.00005 0.03002 0.02999 -3.07408 D37 0.04646 0.00057 -0.00026 0.05418 0.05437 0.10083 D38 1.11519 -0.00097 0.00087 -0.00385 -0.00300 1.11219 D39 -2.00392 -0.00071 0.00069 0.02639 0.02698 -1.97694 D40 -2.04293 -0.00086 0.00069 -0.00950 -0.00870 -2.05163 D41 1.12115 -0.00059 0.00051 0.02075 0.02128 1.14243 D42 1.31183 -0.00367 0.00007 -0.03438 -0.03452 1.27731 D43 -1.93776 0.00156 -0.00017 0.00434 0.00437 -1.93339 D44 -1.83885 -0.00397 0.00041 -0.05875 -0.05852 -1.89738 D45 1.19474 0.00127 0.00018 -0.02002 -0.01963 1.17511 D46 3.12649 0.00195 0.00026 -0.05019 -0.05031 3.07618 D47 0.09471 -0.00387 0.00048 -0.09301 -0.09215 0.00256 D48 3.13722 -0.00026 0.00011 0.00058 0.00070 3.13792 D49 -1.05868 0.00004 0.00010 0.00335 0.00347 -1.05521 D50 1.04631 -0.00001 0.00007 -0.00236 -0.00234 1.04397 D51 -3.13362 0.00049 -0.00019 0.02802 0.02826 -3.10535 D52 0.02945 0.00033 -0.00020 0.01978 0.01993 0.04939 D53 -0.01359 0.00015 -0.00001 -0.00141 -0.00146 -0.01505 D54 -3.13370 -0.00001 -0.00002 -0.00965 -0.00979 3.13969 D55 3.12974 -0.00033 0.00020 -0.02609 -0.02551 3.10423 D56 0.02162 -0.00089 0.00036 -0.03437 -0.03369 -0.01207 D57 0.01060 -0.00011 0.00002 0.00387 0.00387 0.01447 D58 -3.09753 -0.00066 0.00017 -0.00441 -0.00430 -3.10183 D59 0.00539 -0.00005 -0.00002 0.00022 0.00027 0.00566 D60 -3.13174 -0.00006 -0.00001 -0.00114 -0.00115 -3.13289 D61 3.12530 0.00011 -0.00001 0.00854 0.00868 3.13398 D62 -0.01183 0.00010 -0.00000 0.00718 0.00726 -0.00458 D63 0.00599 -0.00010 0.00005 -0.00144 -0.00143 0.00456 D64 -3.13739 -0.00004 0.00004 -0.00453 -0.00452 3.14127 D65 -3.14009 -0.00009 0.00004 -0.00007 0.00000 -3.14008 D66 -0.00028 -0.00002 0.00003 -0.00316 -0.00309 -0.00337 D67 -0.00896 0.00015 -0.00004 0.00390 0.00382 -0.00513 D68 3.12436 0.00021 -0.00004 0.00027 0.00028 3.12463 D69 3.13442 0.00008 -0.00003 0.00699 0.00692 3.14134 D70 -0.01545 0.00015 -0.00003 0.00335 0.00337 -0.01208 D71 0.00056 -0.00004 0.00001 -0.00514 -0.00506 -0.00450 D72 3.10875 0.00049 -0.00015 0.00294 0.00296 3.11171 D73 -3.13284 -0.00010 0.00001 -0.00151 -0.00149 -3.13433 D74 -0.02464 0.00044 -0.00015 0.00657 0.00652 -0.01812 D75 -3.09051 -0.00007 -0.00021 -0.00909 -0.00933 -3.09984 D76 0.06609 -0.00006 -0.00020 -0.00768 -0.00790 0.05819 D77 -0.01493 0.00016 0.00003 0.00665 0.00668 -0.00825 D78 -3.14151 0.00017 0.00004 0.00806 0.00810 -3.13341 D79 3.08630 0.00019 0.00018 0.00870 0.00886 3.09515 D80 -0.04485 0.00013 0.00027 0.00981 0.01006 -0.03480 D81 0.01114 -0.00011 -0.00005 -0.00738 -0.00743 0.00372 D82 -3.12001 -0.00017 0.00003 -0.00627 -0.00622 -3.12623 D83 0.00891 -0.00008 0.00001 -0.00105 -0.00105 0.00787 D84 -3.13084 -0.00003 0.00001 -0.00031 -0.00030 -3.13114 D85 3.13539 -0.00009 -0.00001 -0.00248 -0.00249 3.13290 D86 -0.00436 -0.00004 0.00000 -0.00174 -0.00175 -0.00611 D87 0.00111 -0.00005 -0.00001 -0.00392 -0.00393 -0.00282 D88 3.13978 0.00002 0.00000 -0.00016 -0.00016 3.13962 D89 3.14086 -0.00010 -0.00002 -0.00466 -0.00468 3.13618 D90 -0.00366 -0.00003 -0.00001 -0.00090 -0.00091 -0.00457 D91 -0.00488 0.00010 -0.00002 0.00320 0.00319 -0.00170 D92 3.13267 0.00006 -0.00000 0.00287 0.00286 3.13553 D93 3.13963 0.00002 -0.00003 -0.00055 -0.00058 3.13905 D94 -0.00600 -0.00001 -0.00001 -0.00089 -0.00090 -0.00690 D95 -0.00133 -0.00001 0.00005 0.00250 0.00255 0.00122 D96 3.12977 0.00005 -0.00004 0.00138 0.00134 3.13111 D97 -3.13890 0.00002 0.00003 0.00283 0.00286 -3.13603 D98 -0.00780 0.00008 -0.00005 0.00171 0.00166 -0.00614 Item Value Threshold Converged? Maximum Force 0.008661 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.580997 0.001800 NO RMS Displacement 0.113870 0.001200 NO Predicted change in Energy=-2.435343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441129 0.974454 0.143989 2 8 0 0.418030 0.904633 1.579761 3 6 0 1.263171 -0.008154 2.109609 4 6 0 1.264257 0.019076 3.618079 5 6 0 2.475328 -0.138079 4.328113 6 6 0 2.411664 -0.222519 5.727165 7 6 0 1.195089 -0.166622 6.402504 8 6 0 -0.010023 -0.008926 5.708706 9 6 0 0.045251 0.110402 4.311154 10 6 0 -1.237401 0.383781 3.574255 11 8 0 -1.615571 -0.727733 2.882898 12 6 0 -2.880347 -0.612476 2.202868 13 1 0 -3.040046 -1.566698 1.699707 14 1 0 -3.678290 -0.418437 2.924425 15 1 0 -2.855452 0.205159 1.477642 16 8 0 -1.885265 1.402284 3.637660 17 6 0 -1.309265 0.001418 6.449602 18 6 0 -1.581621 1.020644 7.378883 19 6 0 -2.771756 1.016841 8.107430 20 6 0 -3.705143 -0.008727 7.923911 21 6 0 -3.439527 -1.032223 7.012773 22 6 0 -2.247124 -1.028955 6.281468 23 1 0 -2.031294 -1.843007 5.592946 24 1 0 -4.152576 -1.841130 6.875942 25 1 0 -4.631861 -0.011100 8.492064 26 1 0 -2.973411 1.815229 8.816761 27 1 0 -0.859715 1.820417 7.515761 28 1 0 1.173539 -0.258437 7.485301 29 1 0 3.334536 -0.322811 6.291925 30 6 0 3.812001 -0.157765 3.660790 31 6 0 4.663614 -1.263355 3.809412 32 6 0 5.934093 -1.264975 3.228317 33 6 0 6.373434 -0.157206 2.498807 34 6 0 5.534334 0.951050 2.350476 35 6 0 4.262670 0.950716 2.926514 36 1 0 3.616511 1.818423 2.817300 37 1 0 5.870870 1.818958 1.789239 38 1 0 7.362540 -0.157518 2.048179 39 1 0 6.578937 -2.132405 3.343734 40 1 0 4.319400 -2.128558 4.369873 41 8 0 1.963983 -0.730412 1.431341 42 1 0 -0.283191 1.742409 -0.129867 43 1 0 1.439969 1.242860 -0.210371 44 1 0 0.163191 0.009475 -0.289546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437654 0.000000 3 C 2.346260 1.352104 0.000000 4 C 3.695889 2.378036 1.508717 0.000000 5 C 4.783575 3.587919 2.531396 1.412635 0.000000 6 C 6.040497 4.737722 3.801539 2.413121 1.403043 7 C 6.406209 5.001026 4.296358 2.791467 2.437811 8 C 5.668920 4.250413 3.817660 2.448529 2.845995 9 C 4.274174 2.868846 2.518766 1.405229 2.442806 10 C 3.864334 2.643812 2.924322 2.528482 3.824264 11 O 3.824798 2.915187 3.066419 3.064576 4.378561 12 C 4.217764 3.683636 4.188394 4.424864 5.781433 13 H 4.582170 4.252076 4.595079 4.972108 6.274457 14 H 5.161452 4.509820 5.024967 5.010124 6.317907 15 H 3.638391 3.348936 4.172282 4.646300 6.054768 16 O 4.219110 3.128542 3.773185 3.439933 4.675919 17 C 6.615998 5.245445 5.045102 3.826335 4.340889 18 C 7.512479 6.135298 6.075896 4.821390 5.206599 19 C 8.587247 7.266209 7.301034 6.118758 6.568787 20 C 8.870479 7.621222 7.647892 6.575401 7.151554 21 C 8.140420 6.939004 6.870596 5.895316 6.556859 22 C 6.993497 5.740023 5.546946 4.530100 5.187563 23 H 6.613781 5.445582 5.133597 4.269439 4.981589 24 H 8.622577 7.515264 7.443658 6.589091 7.302118 25 H 9.818192 8.609291 8.688333 7.649891 8.238127 26 H 9.358577 8.043957 8.139978 6.943363 7.324762 27 H 7.533318 6.140635 6.089072 4.790408 5.011918 28 H 7.480061 6.066213 5.382262 3.878228 3.417160 29 H 6.917502 5.676013 4.677749 3.398882 2.151494 30 C 5.001259 4.120487 2.987487 2.554231 1.494122 31 C 6.022665 5.262747 4.003483 3.638250 2.514735 32 C 6.685864 6.152389 4.964738 4.858814 3.800329 33 C 6.482134 6.118740 5.127229 5.233310 4.306037 34 C 5.550664 5.174237 4.384168 4.550709 3.801943 35 C 4.727281 4.073957 3.253269 3.215073 2.518838 36 H 4.235792 3.549197 3.061931 3.067897 2.722637 37 H 5.736037 5.532932 4.967079 5.273056 4.669645 38 H 7.267271 7.040867 6.101507 6.299589 5.392895 39 H 7.587070 7.091684 5.856012 5.740205 4.667542 40 H 6.521333 5.675004 4.352637 3.809387 2.713735 41 O 2.623533 2.255077 1.213607 2.415197 3.000603 42 H 1.090592 2.028893 3.235886 4.405857 5.569492 43 H 1.093295 2.088858 2.641704 4.023127 4.855594 44 H 1.093794 2.088195 2.639358 4.059799 5.166287 6 7 8 9 10 6 C 0.000000 7 C 1.392574 0.000000 8 C 2.431159 1.399471 0.000000 9 C 2.777739 2.402626 1.403727 0.000000 10 C 4.279988 3.770801 2.493303 1.504311 0.000000 11 O 4.956180 4.538973 3.328613 2.345361 1.362517 12 C 6.370095 5.868978 4.570988 3.677845 2.360614 13 H 6.910020 6.481734 5.261156 4.376228 3.250819 14 H 6.706808 5.992517 4.623430 4.008422 2.650240 15 H 6.781140 6.387438 5.103352 4.056088 2.654389 16 O 5.046743 4.426557 3.130060 2.418563 1.208758 17 C 3.797022 2.510427 1.495681 2.533683 2.901549 18 C 4.496660 3.173805 2.513846 3.589738 3.872890 19 C 5.836910 4.476965 3.799111 4.813406 4.827493 20 C 6.502825 5.133409 4.308253 5.208806 5.016306 21 C 6.045233 4.754088 3.809097 4.554999 4.321786 22 C 4.760451 3.550647 2.524507 3.230365 3.216267 23 H 4.731160 3.724943 2.731811 3.125834 3.108692 24 H 6.857758 5.623668 4.677623 5.292294 4.934533 25 H 7.569716 6.192236 5.395226 6.274564 5.988584 26 H 6.534299 5.208913 4.665749 5.685003 5.704968 27 H 4.251422 3.067554 2.708121 3.743344 4.212130 28 H 2.150648 1.086897 2.149271 3.388848 4.639112 29 H 1.086603 2.147989 3.409508 3.864004 5.365409 30 C 2.497006 3.790158 4.338661 3.831878 5.079096 31 C 3.135664 4.467394 5.198441 4.844402 6.131095 32 C 4.442799 5.808614 6.562203 6.143505 7.366708 33 C 5.110986 6.484920 7.146605 6.588028 7.705456 34 C 4.746616 6.041289 6.552798 5.889056 6.904768 35 C 3.556170 4.768753 5.188199 4.517740 5.567024 36 H 3.752920 4.759976 4.985096 4.231173 5.117776 37 H 5.625033 6.862046 7.299883 6.573968 7.468167 38 H 6.168495 7.549680 8.232632 7.663912 8.751051 39 H 5.166679 6.496629 7.315508 6.975323 8.214588 40 H 3.019053 4.212137 5.002922 4.825427 6.150032 41 O 4.348848 5.061770 4.765826 3.561155 4.010282 42 H 6.740030 6.964308 6.101699 4.742783 4.059175 43 H 6.192403 6.765849 6.221328 4.865376 4.714840 44 H 6.427305 6.773429 6.000781 4.603317 4.126829 11 12 13 14 15 11 O 0.000000 12 C 1.440619 0.000000 13 H 2.032961 1.090511 0.000000 14 H 2.086193 1.093164 1.796050 0.000000 15 H 2.093403 1.093206 1.795233 1.777390 0.000000 16 O 2.275824 2.666097 3.728811 2.653048 2.653310 17 C 3.653336 4.569454 5.293023 4.267954 5.210815 18 C 4.824092 5.580761 6.408930 5.129246 6.091987 19 C 5.628147 6.126198 6.914157 5.453930 6.679814 20 C 5.504098 5.811637 6.450608 5.016317 6.505544 21 C 4.524975 4.860458 5.354803 4.141054 5.701748 22 C 3.469852 4.148422 4.680858 3.700096 4.996984 23 H 2.959902 3.705094 4.031282 3.444270 4.670112 24 H 4.860088 4.996577 5.301552 4.226522 5.917050 25 H 6.408924 6.556175 7.147718 5.663375 7.239096 26 H 6.597054 7.045991 7.879996 6.340800 7.514580 27 H 5.341143 6.182940 7.074806 5.834140 6.561319 28 H 5.401990 6.668091 7.275916 6.660889 7.248425 29 H 6.024035 7.445070 7.954308 7.780034 7.859519 30 C 5.512578 6.864388 7.265086 7.530912 7.025153 31 C 6.369732 7.740541 7.993075 8.431159 8.008123 32 C 7.576633 8.897846 9.108395 9.654371 9.081974 33 C 8.018555 9.269699 9.551901 10.064122 9.292277 34 C 7.363622 8.559981 8.960053 9.331525 8.467981 35 C 6.113330 7.347784 7.821258 8.058128 7.302243 36 H 5.819097 6.963904 7.551013 7.630802 6.803206 37 H 7.983015 9.092126 9.532843 9.873249 8.879760 38 H 9.034842 10.254153 10.503381 11.078620 10.240332 39 H 8.326790 9.648306 9.774849 10.407892 9.897181 40 H 6.276726 7.670123 7.849008 8.305233 8.080207 41 O 3.862671 4.906801 5.080521 5.844816 4.909622 42 H 4.117474 4.210981 4.679506 5.052193 3.400552 43 H 4.773664 5.284990 5.622503 6.227634 4.730418 44 H 3.711047 3.982722 4.086829 5.026897 3.503349 16 17 18 19 20 16 O 0.000000 17 C 3.193934 0.000000 18 C 3.772876 1.405903 0.000000 19 C 4.573103 2.432768 1.395427 0.000000 20 C 4.865681 2.813170 2.421984 1.398814 0.000000 21 C 4.442289 2.433843 2.792869 2.417200 1.395804 22 C 3.609929 1.403395 2.418278 2.791891 2.421632 23 H 3.791619 2.158029 3.404743 3.879387 3.405841 24 H 5.113404 3.414845 3.879756 3.404588 2.157807 25 H 5.753840 3.900186 3.406997 2.159767 1.087018 26 H 5.308265 3.415076 2.153123 1.086849 2.158572 27 H 4.033144 2.155818 1.086057 2.156782 3.407171 28 H 5.188316 2.702686 3.039454 4.192700 4.904720 29 H 6.104703 4.657776 5.211041 6.509803 7.233195 30 C 5.907041 5.833538 6.656126 8.031075 8.643140 31 C 7.072690 6.651731 7.547233 8.885774 9.409531 32 C 8.271892 8.027868 8.884662 10.237394 10.795445 33 C 8.481456 8.640474 9.406666 10.792105 11.446900 34 C 7.543932 8.033647 8.713584 10.106334 10.832926 35 C 6.205381 6.660313 7.347395 8.736670 9.454129 36 H 5.578145 6.384229 6.961685 8.332944 9.111672 37 H 7.984229 8.750815 9.349922 10.735824 11.518449 38 H 9.512168 9.726149 10.478668 11.865816 12.531559 39 H 9.177316 8.742044 9.634254 10.956551 11.456454 40 H 7.176410 6.367412 7.334417 8.610887 9.028741 41 O 4.922697 6.035948 7.142182 8.369605 8.649467 42 H 4.108113 6.882826 7.654292 8.635535 8.924101 43 H 5.088216 7.311272 8.171668 9.326066 9.705936 44 H 4.643171 6.898137 7.929163 8.951977 9.078833 21 22 23 24 25 21 C 0.000000 22 C 1.398800 0.000000 23 H 2.157869 1.087808 0.000000 24 H 1.086964 2.154942 2.479097 0.000000 25 H 2.157001 3.407306 4.303918 2.488085 0.000000 26 H 3.402885 3.878735 4.966212 4.304203 2.488245 27 H 3.878915 3.401074 4.300057 4.965806 4.305427 28 H 4.701319 3.707269 4.045099 5.589610 5.897238 29 H 6.849147 5.626160 5.620650 7.661803 8.270505 30 C 8.036486 6.658822 6.381016 8.752451 9.729415 31 C 8.716411 7.343316 6.952610 9.352146 10.483378 32 C 10.111430 8.735545 8.329045 10.741416 11.870915 33 C 10.836777 9.454231 9.113456 11.523532 12.532238 34 C 10.305366 8.940034 8.692474 11.050446 11.916222 35 C 8.941666 7.586318 7.384357 9.706119 10.536276 36 H 8.689985 7.381750 7.280658 9.498611 10.177707 37 H 11.049798 9.705285 9.503808 11.821179 12.593027 38 H 11.920442 10.536877 10.180882 12.599196 13.616561 39 H 10.725757 9.367349 8.903863 11.301624 12.517476 40 H 8.269693 6.926945 6.473698 8.839535 10.079740 41 O 7.774406 6.430108 5.875293 8.263757 9.688982 42 H 8.287240 7.255530 6.975791 8.768994 9.814449 43 H 9.008844 7.803830 7.433083 9.539569 10.685125 44 H 8.209054 7.075746 6.546080 8.567077 10.005479 26 27 28 29 30 26 H 0.000000 27 H 2.482003 0.000000 28 H 4.823907 2.908039 0.000000 29 H 7.122936 4.866513 2.469453 0.000000 30 C 8.747489 6.371730 4.647419 2.679195 0.000000 31 C 9.637187 7.331701 5.167460 2.968828 1.403447 32 C 10.957281 8.605676 6.465130 4.126871 2.432328 33 C 11.452972 9.022154 7.205156 4.863134 2.812675 34 C 10.721072 8.265582 6.844401 4.690081 2.431631 35 C 9.370340 6.932272 5.638025 3.716086 1.403921 36 H 8.911825 6.489387 5.663187 4.091138 2.157547 37 H 11.296344 8.837072 7.669786 5.594135 3.413075 38 H 12.511487 10.070360 8.238702 5.853334 3.899595 39 H 11.695521 9.400221 7.062766 4.742636 3.414039 40 H 9.408155 7.232860 4.806213 2.815132 2.155059 41 O 9.241352 7.176362 6.123561 5.066541 2.951871 42 H 9.342631 7.667731 8.007262 7.654574 5.894942 43 H 10.064524 8.081784 7.845269 6.951300 4.751229 44 H 9.799176 8.077664 7.844796 7.313249 5.380235 31 32 33 34 35 31 C 0.000000 32 C 1.397066 0.000000 33 C 2.421722 1.397268 0.000000 34 C 2.791100 2.416853 1.397970 0.000000 35 C 2.417101 2.791778 2.421930 1.396048 0.000000 36 H 3.402655 3.879105 3.406636 2.155993 1.087365 37 H 3.878044 3.403760 2.159000 1.086972 2.152568 38 H 3.407201 2.158621 1.086921 2.159315 3.407176 39 H 2.154197 1.087005 2.158135 3.403741 3.878763 40 H 1.086819 2.157814 3.406784 3.877889 3.401240 41 O 3.636930 4.390519 4.572888 4.052102 3.216473 42 H 7.001672 7.679608 7.404668 6.373535 5.534717 43 H 5.729891 6.189584 5.799905 4.838069 4.230016 44 H 6.218951 6.877709 6.809537 6.058503 5.294780 36 37 38 39 40 36 H 0.000000 37 H 2.477710 0.000000 38 H 4.304488 2.489696 0.000000 39 H 4.966099 4.304775 2.488509 0.000000 40 H 4.299209 4.964838 4.305341 2.481629 0.000000 41 O 3.338905 4.678797 5.463800 5.188509 4.017186 42 H 4.888686 6.446805 8.173788 8.612136 7.511052 43 H 3.772983 4.895223 6.491452 7.101624 6.374655 44 H 4.984998 6.338231 7.571226 7.677900 6.599655 41 42 43 44 41 O 0.000000 42 H 3.688089 0.000000 43 H 2.619849 1.795915 0.000000 44 H 2.598409 1.796613 1.776983 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601092 3.684629 -0.681589 2 8 0 -0.919018 2.419317 -0.706262 3 6 0 -1.436733 1.487843 0.125911 4 6 0 -0.741234 0.155076 -0.001518 5 6 0 -1.490033 -1.041772 0.047375 6 6 0 -0.789120 -2.257181 0.041738 7 6 0 0.602458 -2.291711 0.001970 8 6 0 1.353471 -1.111916 -0.048838 9 6 0 0.661170 0.108878 -0.077649 10 6 0 1.462664 1.371878 -0.237000 11 8 0 1.463839 2.065904 0.935509 12 6 0 2.273548 3.257421 0.929059 13 1 0 2.169928 3.697590 1.921395 14 1 0 3.316998 3.001204 0.727631 15 1 0 1.928028 3.954638 0.161204 16 8 0 2.080595 1.696646 -1.223805 17 6 0 2.848004 -1.170238 -0.043435 18 6 0 3.532409 -1.783763 -1.107269 19 6 0 4.924266 -1.882394 -1.092400 20 6 0 5.653474 -1.375776 -0.011533 21 6 0 4.983361 -0.775559 1.055687 22 6 0 3.588213 -0.675573 1.041422 23 1 0 3.067866 -0.232271 1.887618 24 1 0 5.541635 -0.393599 1.906527 25 1 0 6.737670 -1.453288 -0.000599 26 1 0 5.441427 -2.351895 -1.925079 27 1 0 2.966176 -2.170579 -1.949453 28 1 0 1.119975 -3.247272 0.022593 29 1 0 -1.348527 -3.188581 0.058024 30 6 0 -2.983948 -1.066483 0.044522 31 6 0 -3.685969 -1.679478 1.093839 32 6 0 -5.081129 -1.748611 1.070560 33 6 0 -5.792282 -1.214017 -0.006858 34 6 0 -5.101190 -0.606804 -1.059476 35 6 0 -3.707339 -0.532814 -1.033855 36 1 0 -3.172647 -0.068483 -1.859001 37 1 0 -5.646790 -0.193566 -1.903906 38 1 0 -6.877624 -1.269330 -0.026044 39 1 0 -5.611788 -2.217803 1.895084 40 1 0 -3.133879 -2.088284 1.936009 41 8 0 -2.381297 1.707022 0.855707 42 1 0 -1.074411 4.322304 -1.392482 43 1 0 -2.646958 3.561721 -0.975446 44 1 0 -1.567845 4.116583 0.322750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3767168 0.1341299 0.1082832 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2236.6399129425 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.47D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999912 -0.012495 0.001539 -0.004229 Ang= -1.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09289086 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002360124 -0.001727425 -0.001492592 2 8 0.002468408 0.002062714 -0.000695051 3 6 0.008471338 0.000183983 0.000655728 4 6 -0.000942181 -0.001794483 -0.003701590 5 6 0.000173142 -0.000317794 -0.000739949 6 6 -0.000714489 0.000510091 -0.001147714 7 6 0.000921802 -0.001013605 0.000133772 8 6 -0.001499138 0.000916052 0.001481500 9 6 -0.000511395 0.003634673 -0.001195950 10 6 -0.005961426 -0.008043474 -0.001107877 11 8 -0.003195795 0.005036456 0.000559369 12 6 0.001010844 0.001127661 0.000407666 13 1 0.000811319 -0.000222296 0.000413585 14 1 -0.000214445 -0.000155928 -0.000017622 15 1 0.000487433 -0.000020350 -0.000124671 16 8 0.002265918 -0.002950442 -0.000065371 17 6 0.001665571 0.001810011 0.003721430 18 6 -0.000999200 -0.002561635 -0.000772339 19 6 -0.000364791 -0.001359973 -0.000932567 20 6 0.001027278 0.000822556 -0.000012777 21 6 0.002530167 0.000923167 -0.000849063 22 6 -0.001017865 -0.000362928 0.000201850 23 1 -0.000356818 0.001294971 -0.000324965 24 1 0.000075830 0.000110701 -0.000026081 25 1 0.000212082 0.000085011 -0.000053095 26 1 0.000086593 0.000019668 -0.000118193 27 1 0.000003480 0.000404755 -0.000000479 28 1 -0.000113505 -0.000086924 -0.000293844 29 1 0.000051752 0.000070675 -0.000701643 30 6 0.000123527 -0.000492217 0.000630330 31 6 0.001001063 0.001709137 -0.000126271 32 6 -0.001214622 0.001365574 0.000085040 33 6 -0.001352031 -0.000081976 0.000476129 34 6 -0.000898613 -0.001168271 0.000941337 35 6 0.001418077 -0.001218655 -0.000338868 36 1 0.000187711 -0.000133902 0.000078283 37 1 -0.000000465 -0.000092278 0.000062636 38 1 -0.000146850 0.000038434 0.000087106 39 1 -0.000171253 0.000083676 0.000018399 40 1 0.000101556 0.000025730 -0.000157134 41 8 -0.003169434 0.000846022 0.003223938 42 1 0.000073403 0.000109868 0.001103589 43 1 0.000021928 0.000075996 0.000701170 44 1 0.000014218 0.000536972 0.000012848 ------------------------------------------------------------------- Cartesian Forces: Max 0.008471338 RMS 0.001687702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005938752 RMS 0.001407954 Search for a local minimum. Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -7.16D-04 DEPred=-2.44D-03 R= 2.94D-01 Trust test= 2.94D-01 RLast= 4.40D-01 DXMaxT set to 1.24D+00 ITU= 0 1 -1 1 1 0 1 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00286 0.00367 0.00369 0.00369 Eigenvalues --- 0.00599 0.00817 0.00956 0.01273 0.01286 Eigenvalues --- 0.01324 0.01396 0.01469 0.01700 0.01759 Eigenvalues --- 0.01761 0.01763 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01769 Eigenvalues --- 0.01775 0.01782 0.02258 0.03103 0.04464 Eigenvalues --- 0.06307 0.07397 0.09871 0.09910 0.10283 Eigenvalues --- 0.10298 0.15358 0.15806 0.15969 0.15979 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16033 0.16049 0.16083 0.16317 0.19471 Eigenvalues --- 0.21152 0.21989 0.22001 0.22004 0.22069 Eigenvalues --- 0.22527 0.22798 0.23474 0.23552 0.24187 Eigenvalues --- 0.24802 0.24934 0.24986 0.25196 0.25329 Eigenvalues --- 0.25749 0.26146 0.27075 0.28079 0.28565 Eigenvalues --- 0.28643 0.31704 0.32226 0.32591 0.34739 Eigenvalues --- 0.34760 0.34799 0.34809 0.34811 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.35014 0.35369 0.37084 0.38255 Eigenvalues --- 0.38261 0.38521 0.38610 0.39152 0.41102 Eigenvalues --- 0.41234 0.41595 0.41675 0.41774 0.41780 Eigenvalues --- 0.41784 0.41792 0.41818 0.41876 0.43066 Eigenvalues --- 0.48016 0.54246 0.71095 0.74656 0.89475 Eigenvalues --- 1.68905 RFO step: Lambda=-2.19995741D-03 EMin= 1.81485401D-03 Quartic linear search produced a step of -0.38990. Iteration 1 RMS(Cart)= 0.12888431 RMS(Int)= 0.00699024 Iteration 2 RMS(Cart)= 0.01234147 RMS(Int)= 0.00007454 Iteration 3 RMS(Cart)= 0.00012892 RMS(Int)= 0.00005648 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71677 -0.00041 -0.00271 0.00392 0.00121 2.71799 R2 2.06092 -0.00025 -0.00034 0.00008 -0.00026 2.06066 R3 2.06603 -0.00019 -0.00035 -0.00010 -0.00045 2.06557 R4 2.06697 -0.00048 -0.00042 -0.00028 -0.00070 2.06628 R5 2.55511 0.00072 -0.00097 -0.00030 -0.00127 2.55384 R6 2.85106 -0.00355 -0.00406 -0.00479 -0.00885 2.84221 R7 2.29338 -0.00414 -0.00083 -0.00629 -0.00712 2.28627 R8 2.66949 -0.00054 0.00137 -0.00040 0.00098 2.67047 R9 2.65550 0.00522 0.00135 0.00846 0.00982 2.66532 R10 2.65137 -0.00280 -0.00481 -0.00075 -0.00557 2.64580 R11 2.82348 -0.00164 0.00021 -0.00449 -0.00428 2.81920 R12 2.63158 -0.00203 0.00021 -0.00808 -0.00788 2.62370 R13 2.05338 -0.00033 -0.00029 -0.00050 -0.00079 2.05259 R14 2.64462 -0.00042 -0.00071 -0.00077 -0.00148 2.64313 R15 2.05394 -0.00028 -0.00037 -0.00015 -0.00052 2.05341 R16 2.65266 0.00291 0.00574 0.00098 0.00673 2.65939 R17 2.82643 -0.00207 -0.00201 -0.00475 -0.00676 2.81967 R18 2.84274 0.00311 0.00214 0.01098 0.01311 2.85585 R19 2.57478 -0.00502 -0.01352 0.00175 -0.01177 2.56301 R20 2.28422 -0.00370 0.00216 -0.00885 -0.00669 2.27753 R21 2.72238 -0.00210 -0.00042 -0.00372 -0.00414 2.71823 R22 2.06077 -0.00011 -0.00046 0.00043 -0.00002 2.06075 R23 2.06578 0.00012 -0.00080 0.00153 0.00073 2.06651 R24 2.06586 0.00008 -0.00086 0.00175 0.00089 2.06675 R25 2.65677 -0.00248 0.00074 -0.00871 -0.00798 2.64879 R26 2.65203 -0.00154 -0.00360 0.00266 -0.00095 2.65108 R27 2.63698 -0.00138 -0.00174 -0.00086 -0.00259 2.63438 R28 2.05235 0.00030 0.00011 0.00086 0.00096 2.05331 R29 2.64338 -0.00209 -0.00092 -0.00498 -0.00590 2.63747 R30 2.05385 -0.00008 -0.00012 -0.00007 -0.00019 2.05366 R31 2.63769 -0.00064 -0.00173 0.00091 -0.00082 2.63687 R32 2.05417 -0.00021 -0.00032 -0.00016 -0.00048 2.05369 R33 2.64335 -0.00271 -0.00105 -0.00607 -0.00712 2.63623 R34 2.05407 -0.00013 -0.00000 -0.00043 -0.00043 2.05363 R35 2.05566 -0.00083 -0.00018 -0.00245 -0.00263 2.05303 R36 2.65213 -0.00182 -0.00161 -0.00236 -0.00397 2.64816 R37 2.65303 -0.00138 -0.00188 -0.00065 -0.00253 2.65049 R38 2.64007 -0.00206 -0.00162 -0.00302 -0.00464 2.63543 R39 2.05379 -0.00013 -0.00022 -0.00012 -0.00034 2.05345 R40 2.64045 -0.00166 -0.00135 -0.00196 -0.00331 2.63714 R41 2.05414 -0.00017 -0.00011 -0.00034 -0.00045 2.05369 R42 2.64178 -0.00170 -0.00153 -0.00231 -0.00385 2.63793 R43 2.05398 -0.00017 -0.00012 -0.00036 -0.00048 2.05350 R44 2.63815 -0.00207 -0.00128 -0.00295 -0.00423 2.63392 R45 2.05408 -0.00011 -0.00010 -0.00014 -0.00024 2.05384 R46 2.05482 -0.00023 -0.00011 -0.00045 -0.00055 2.05427 A1 1.84866 -0.00165 -0.00388 -0.00406 -0.00792 1.84074 A2 1.92869 -0.00087 -0.00246 0.00476 0.00230 1.93098 A3 1.92720 0.00088 0.00076 0.00140 0.00216 1.92937 A4 1.93105 0.00060 0.00032 0.00128 0.00163 1.93267 A5 1.93151 0.00051 0.00224 -0.00153 0.00071 1.93222 A6 1.89681 0.00048 0.00281 -0.00179 0.00102 1.89783 A7 1.99775 0.00416 0.00140 0.01684 0.01825 2.01600 A8 1.96067 -0.00172 0.00166 -0.01204 -0.01018 1.95049 A9 2.14564 0.00209 -0.00245 0.01388 0.01163 2.15727 A10 2.17623 -0.00031 0.00052 -0.00154 -0.00082 2.17541 A11 2.09573 -0.00474 -0.01194 0.00417 -0.00778 2.08795 A12 2.08711 0.00529 0.01249 -0.00230 0.01017 2.09728 A13 2.09790 -0.00054 0.00007 -0.00124 -0.00118 2.09671 A14 2.05895 0.00150 0.00145 0.00356 0.00499 2.06393 A15 2.14593 0.00140 0.00115 0.01095 0.01211 2.15804 A16 2.07735 -0.00291 -0.00263 -0.01474 -0.01736 2.05998 A17 2.11859 0.00075 -0.00005 0.00017 0.00007 2.11866 A18 2.07749 -0.00102 -0.00055 -0.00325 -0.00379 2.07370 A19 2.08705 0.00027 0.00062 0.00315 0.00378 2.09083 A20 2.11343 0.00017 0.00165 -0.00251 -0.00091 2.11251 A21 2.09100 0.00003 -0.00152 0.00433 0.00280 2.09380 A22 2.07868 -0.00020 -0.00018 -0.00163 -0.00182 2.07687 A23 2.05923 0.00113 -0.00113 0.00833 0.00718 2.06641 A24 2.09812 -0.00226 -0.00340 -0.01543 -0.01885 2.07927 A25 2.12562 0.00113 0.00456 0.00680 0.01133 2.13696 A26 2.11727 -0.00299 -0.00171 -0.00915 -0.01083 2.10644 A27 2.10582 0.00499 0.01399 -0.00255 0.01146 2.11728 A28 2.05961 -0.00198 -0.01210 0.01165 -0.00043 2.05918 A29 1.91449 0.00594 0.01585 0.00983 0.02545 1.93994 A30 2.19497 -0.00327 -0.01797 0.01059 -0.00761 2.18736 A31 2.17151 -0.00258 0.00083 -0.01648 -0.01588 2.15563 A32 2.00196 -0.00001 -0.00195 0.00767 0.00572 2.00767 A33 1.85080 -0.00153 -0.00616 0.00070 -0.00545 1.84536 A34 1.92140 0.00069 -0.00142 0.01108 0.00967 1.93107 A35 1.93157 -0.00043 -0.00305 0.00068 -0.00236 1.92920 A36 1.93155 0.00030 0.00272 -0.00384 -0.00110 1.93045 A37 1.93018 0.00047 0.00342 -0.00456 -0.00112 1.92906 A38 1.89837 0.00046 0.00412 -0.00381 0.00031 1.89868 A39 2.09522 0.00148 -0.00876 0.01520 0.00650 2.10172 A40 2.11307 -0.00186 0.01074 -0.01802 -0.00723 2.10584 A41 2.07373 0.00040 -0.00161 0.00258 0.00100 2.07473 A42 2.10406 0.00003 0.00164 -0.00148 0.00015 2.10421 A43 2.08105 0.00016 -0.00086 0.00138 0.00053 2.08158 A44 2.09800 -0.00019 -0.00083 0.00010 -0.00072 2.09728 A45 2.09741 -0.00013 -0.00075 0.00078 0.00002 2.09742 A46 2.09092 -0.00005 -0.00018 -0.00043 -0.00061 2.09031 A47 2.09486 0.00018 0.00093 -0.00034 0.00059 2.09544 A48 2.09009 -0.00025 -0.00101 0.00044 -0.00057 2.08953 A49 2.09659 0.00001 0.00036 -0.00058 -0.00022 2.09637 A50 2.09649 0.00023 0.00065 0.00015 0.00080 2.09729 A51 2.09645 0.00029 0.00138 -0.00074 0.00064 2.09709 A52 2.09789 -0.00012 0.00082 -0.00207 -0.00126 2.09664 A53 2.08878 -0.00016 -0.00219 0.00284 0.00065 2.08943 A54 2.10453 -0.00033 0.00036 -0.00151 -0.00118 2.10335 A55 2.08595 -0.00015 0.00173 -0.00306 -0.00133 2.08462 A56 2.09242 0.00050 -0.00217 0.00487 0.00269 2.09512 A57 2.10127 -0.00023 -0.00136 0.00211 0.00075 2.10202 A58 2.10642 0.00037 0.00091 -0.00153 -0.00062 2.10580 A59 2.07441 -0.00015 0.00013 -0.00059 -0.00045 2.07396 A60 2.10445 0.00003 -0.00009 -0.00009 -0.00018 2.10427 A61 2.08238 0.00009 0.00028 0.00024 0.00052 2.08290 A62 2.09623 -0.00012 -0.00019 -0.00018 -0.00037 2.09587 A63 2.09691 0.00012 0.00007 0.00078 0.00084 2.09776 A64 2.09006 -0.00016 -0.00024 -0.00087 -0.00111 2.08895 A65 2.09621 0.00003 0.00018 0.00009 0.00026 2.09647 A66 2.08884 -0.00007 -0.00006 -0.00044 -0.00049 2.08834 A67 2.09712 0.00006 0.00019 0.00021 0.00040 2.09753 A68 2.09723 0.00001 -0.00013 0.00022 0.00009 2.09732 A69 2.09761 -0.00004 -0.00010 0.00000 -0.00010 2.09751 A70 2.09664 -0.00001 -0.00014 0.00027 0.00013 2.09676 A71 2.08893 0.00005 0.00024 -0.00028 -0.00004 2.08890 A72 2.10413 0.00011 0.00003 0.00034 0.00037 2.10450 A73 2.08499 -0.00002 0.00003 -0.00022 -0.00019 2.08480 A74 2.09401 -0.00008 -0.00005 -0.00011 -0.00016 2.09385 D1 3.13990 0.00043 0.00889 -0.00979 -0.00089 3.13901 D2 -1.05114 -0.00031 0.00570 -0.00809 -0.00241 -1.05355 D3 1.04801 0.00031 0.00810 -0.00632 0.00178 1.04979 D4 3.07854 0.00304 0.06992 0.05553 0.12563 -3.07901 D5 -0.02611 0.00134 0.03481 0.04690 0.08153 0.05542 D6 -2.45188 0.00053 0.01228 0.11750 0.12989 -2.32198 D7 0.76466 0.00032 0.00042 0.10786 0.10835 0.87301 D8 0.65201 0.00233 0.04823 0.12669 0.17486 0.82687 D9 -2.41464 0.00212 0.03637 0.11705 0.15331 -2.26133 D10 -3.04654 -0.00062 -0.01396 0.00119 -0.01287 -3.05942 D11 0.14272 -0.00036 -0.01324 0.00723 -0.00603 0.13669 D12 0.01964 -0.00015 -0.00170 0.01084 0.00916 0.02879 D13 -3.07428 0.00011 -0.00098 0.01688 0.01600 -3.05828 D14 3.01799 0.00067 0.01988 -0.01184 0.00804 3.02603 D15 -0.15780 0.00132 0.02950 -0.01352 0.01583 -0.14197 D16 -0.04857 0.00063 0.00830 -0.02172 -0.01333 -0.06190 D17 3.05883 0.00129 0.01792 -0.02340 -0.00554 3.05329 D18 0.01033 -0.00000 -0.00333 0.01171 0.00839 0.01872 D19 -3.11963 -0.00001 -0.00651 0.00471 -0.00175 -3.12138 D20 3.10617 -0.00014 -0.00392 0.00661 0.00273 3.10890 D21 -0.02378 -0.00014 -0.00710 -0.00038 -0.00742 -0.03120 D22 -2.13310 -0.00079 0.04804 -0.21728 -0.16924 -2.30234 D23 1.05942 -0.00052 0.05443 -0.21690 -0.16248 0.89695 D24 1.05665 -0.00064 0.04866 -0.21166 -0.16299 0.89366 D25 -2.03402 -0.00037 0.05505 -0.21129 -0.15623 -2.19024 D26 -0.01247 -0.00021 0.00196 -0.02379 -0.02177 -0.03423 D27 3.11606 0.00001 -0.00155 -0.00705 -0.00856 3.10751 D28 3.11743 -0.00021 0.00516 -0.01680 -0.01158 3.10585 D29 -0.03722 0.00001 0.00164 -0.00006 0.00163 -0.03559 D30 -0.01541 0.00052 0.00442 0.01233 0.01671 0.00130 D31 3.10479 0.00016 0.00662 -0.00313 0.00353 3.10831 D32 3.13915 0.00030 0.00794 -0.00434 0.00360 -3.14044 D33 -0.02383 -0.00006 0.01013 -0.01980 -0.00959 -0.03343 D34 0.04577 -0.00079 -0.00954 0.01014 0.00056 0.04633 D35 -3.06251 -0.00156 -0.01905 0.01203 -0.00721 -3.06971 D36 -3.07408 -0.00038 -0.01169 0.02615 0.01461 -3.05947 D37 0.10083 -0.00115 -0.02120 0.02804 0.00684 0.10767 D38 1.11219 -0.00066 0.00117 -0.01720 -0.01605 1.09613 D39 -1.97694 -0.00112 -0.01052 -0.01210 -0.02261 -1.99955 D40 -2.05163 -0.00104 0.00339 -0.03326 -0.02987 -2.08150 D41 1.14243 -0.00149 -0.00830 -0.02816 -0.03643 1.10600 D42 1.27731 -0.00108 0.01346 -0.07644 -0.06296 1.21434 D43 -1.93339 0.00024 -0.00170 -0.01572 -0.01748 -1.95087 D44 -1.89738 -0.00047 0.02282 -0.07846 -0.05559 -1.95297 D45 1.17511 0.00085 0.00766 -0.01774 -0.01010 1.16501 D46 3.07618 0.00200 0.01962 0.06454 0.08424 -3.12277 D47 0.00256 0.00073 0.03593 0.00353 0.03938 0.04194 D48 3.13792 -0.00007 -0.00027 0.00101 0.00075 3.13867 D49 -1.05521 -0.00024 -0.00135 0.00282 0.00144 -1.05377 D50 1.04397 0.00052 0.00091 0.00570 0.00662 1.05059 D51 -3.10535 -0.00015 -0.01102 0.00999 -0.00122 -3.10657 D52 0.04939 -0.00008 -0.00777 0.00976 0.00183 0.05122 D53 -0.01505 0.00023 0.00057 0.00438 0.00497 -0.01008 D54 3.13969 0.00029 0.00382 0.00415 0.00802 -3.13547 D55 3.10423 0.00023 0.00995 -0.00948 0.00030 3.10453 D56 -0.01207 -0.00024 0.01313 -0.02294 -0.00995 -0.02202 D57 0.01447 -0.00025 -0.00151 -0.00482 -0.00633 0.00814 D58 -3.10183 -0.00072 0.00168 -0.01829 -0.01657 -3.11840 D59 0.00566 -0.00005 -0.00010 0.00041 0.00027 0.00593 D60 -3.13289 -0.00001 0.00045 0.00115 0.00160 -3.13129 D61 3.13398 -0.00011 -0.00338 0.00065 -0.00280 3.13118 D62 -0.00458 -0.00007 -0.00283 0.00140 -0.00147 -0.00604 D63 0.00456 -0.00013 0.00056 -0.00482 -0.00424 0.00031 D64 3.14127 0.00004 0.00176 -0.00233 -0.00055 3.14071 D65 -3.14008 -0.00017 -0.00000 -0.00556 -0.00558 3.13752 D66 -0.00337 -0.00000 0.00120 -0.00308 -0.00189 -0.00526 D67 -0.00513 0.00011 -0.00149 0.00437 0.00290 -0.00223 D68 3.12463 0.00027 -0.00011 0.00709 0.00696 3.13159 D69 3.14134 -0.00005 -0.00270 0.00189 -0.00079 3.14055 D70 -0.01208 0.00011 -0.00131 0.00460 0.00327 -0.00881 D71 -0.00450 0.00008 0.00197 0.00051 0.00245 -0.00206 D72 3.11171 0.00054 -0.00115 0.01391 0.01269 3.12440 D73 -3.13433 -0.00008 0.00058 -0.00216 -0.00158 -3.13592 D74 -0.01812 0.00038 -0.00254 0.01124 0.00866 -0.00946 D75 -3.09984 0.00013 0.00364 0.00064 0.00429 -3.09556 D76 0.05819 0.00018 0.00308 0.00291 0.00600 0.06419 D77 -0.00825 -0.00012 -0.00260 0.00024 -0.00236 -0.01061 D78 -3.13341 -0.00007 -0.00316 0.00252 -0.00065 -3.13406 D79 3.09515 -0.00013 -0.00345 0.00164 -0.00179 3.09336 D80 -0.03480 -0.00012 -0.00392 0.00020 -0.00371 -0.03851 D81 0.00372 0.00014 0.00290 0.00194 0.00483 0.00855 D82 -3.12623 0.00016 0.00243 0.00049 0.00292 -3.12332 D83 0.00787 0.00001 0.00041 -0.00169 -0.00128 0.00659 D84 -3.13114 0.00004 0.00012 0.00108 0.00120 -3.12994 D85 3.13290 -0.00003 0.00097 -0.00398 -0.00300 3.12990 D86 -0.00611 -0.00000 0.00068 -0.00121 -0.00052 -0.00663 D87 -0.00282 0.00007 0.00153 0.00097 0.00250 -0.00032 D88 3.13962 -0.00000 0.00006 0.00070 0.00076 3.14038 D89 3.13618 0.00004 0.00182 -0.00181 0.00001 3.13619 D90 -0.00457 -0.00003 0.00036 -0.00208 -0.00172 -0.00630 D91 -0.00170 -0.00005 -0.00124 0.00119 -0.00005 -0.00175 D92 3.13553 -0.00008 -0.00112 -0.00122 -0.00234 3.13320 D93 3.13905 0.00003 0.00023 0.00146 0.00169 3.14074 D94 -0.00690 -0.00001 0.00035 -0.00095 -0.00060 -0.00750 D95 0.00122 -0.00006 -0.00099 -0.00267 -0.00366 -0.00244 D96 3.13111 -0.00007 -0.00052 -0.00122 -0.00173 3.12938 D97 -3.13603 -0.00003 -0.00112 -0.00026 -0.00138 -3.13741 D98 -0.00614 -0.00004 -0.00065 0.00119 0.00054 -0.00560 Item Value Threshold Converged? Maximum Force 0.005939 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.611579 0.001800 NO RMS Displacement 0.134312 0.001200 NO Predicted change in Energy=-1.922955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426219 1.000983 0.145459 2 8 0 0.535332 0.989558 1.579565 3 6 0 1.258479 -0.026533 2.100130 4 6 0 1.245719 -0.006579 3.603975 5 6 0 2.457249 -0.160080 4.315054 6 6 0 2.400694 -0.237703 5.711852 7 6 0 1.190394 -0.189027 6.390428 8 6 0 -0.015674 -0.019492 5.702694 9 6 0 0.024190 0.099676 4.301027 10 6 0 -1.272307 0.377293 3.575837 11 8 0 -1.651145 -0.687316 2.825765 12 6 0 -2.866412 -0.503708 2.078447 13 1 0 -3.024046 -1.436766 1.536466 14 1 0 -3.705438 -0.302388 2.750279 15 1 0 -2.765222 0.332563 1.380926 16 8 0 -1.913939 1.394049 3.659882 17 6 0 -1.295272 -0.016177 6.470150 18 6 0 -1.544535 0.974300 7.430113 19 6 0 -2.720721 0.956364 8.178214 20 6 0 -3.661316 -0.055990 7.982332 21 6 0 -3.419511 -1.050988 7.034402 22 6 0 -2.243896 -1.032748 6.283591 23 1 0 -2.050124 -1.817205 5.557383 24 1 0 -4.143071 -1.847567 6.883013 25 1 0 -4.577530 -0.069476 8.566651 26 1 0 -2.905146 1.736154 8.912337 27 1 0 -0.816796 1.767885 7.575865 28 1 0 1.170827 -0.283168 7.472786 29 1 0 3.328054 -0.336596 6.268651 30 6 0 3.800320 -0.176937 3.665808 31 6 0 4.729824 -1.176416 3.983347 32 6 0 6.005324 -1.163687 3.419539 33 6 0 6.372199 -0.147286 2.536482 34 6 0 5.455552 0.856800 2.219931 35 6 0 4.179824 0.843211 2.781216 36 1 0 3.472530 1.633059 2.541212 37 1 0 5.735593 1.656440 1.539207 38 1 0 7.366492 -0.136956 2.098167 39 1 0 6.711250 -1.951923 3.667367 40 1 0 4.442322 -1.974656 4.662272 41 8 0 1.835242 -0.850854 1.428151 42 1 0 -0.183146 1.873316 -0.092879 43 1 0 1.414085 1.081392 -0.315434 44 1 0 -0.053806 0.085180 -0.210158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438296 0.000000 3 C 2.359913 1.351433 0.000000 4 C 3.694333 2.365412 1.504032 0.000000 5 C 4.781075 3.535299 2.522058 1.413153 0.000000 6 C 6.034702 4.696972 3.793914 2.414649 1.400096 7 C 6.403103 4.996256 4.293914 2.792968 2.431653 8 C 5.667408 4.280419 3.821254 2.448653 2.839130 9 C 4.271151 2.908524 2.526528 1.410426 2.446926 10 C 3.878334 2.761799 2.957307 2.547274 3.839896 11 O 3.788118 3.024171 3.070683 3.075847 4.401689 12 C 4.103895 3.748412 4.152456 4.414068 5.784623 13 H 4.447679 4.307909 4.543841 4.954889 6.276550 14 H 5.055142 4.585175 5.013907 5.032917 6.359834 15 H 3.486898 3.371166 4.103215 4.598327 6.010492 16 O 4.240520 3.238867 3.809870 3.456634 4.685280 17 C 6.633239 5.317936 5.061504 3.830363 4.329730 18 C 7.546573 6.209267 6.104692 4.836007 5.196603 19 C 8.627304 7.358339 7.330976 6.130543 6.556052 20 C 8.901782 7.726607 7.668477 6.576582 7.134185 21 C 8.152163 7.039877 6.876055 5.884130 6.536427 22 C 6.995873 5.825950 5.548012 4.517828 5.170827 23 H 6.585088 5.512308 5.109399 4.237540 4.960429 24 H 8.624806 7.619927 7.441026 6.571177 7.280539 25 H 9.853926 8.722516 8.710725 7.651296 8.220243 26 H 9.407264 8.134116 8.176124 6.960280 7.313412 27 H 7.572593 6.195940 6.124572 4.814416 5.006926 28 H 7.476176 6.062486 5.379495 3.879408 3.411935 29 H 6.906754 5.616539 4.664316 3.397871 2.146159 30 C 5.016464 4.046389 2.989134 2.561022 1.491859 31 C 6.163722 5.297488 4.113268 3.694785 2.511487 32 C 6.821423 6.159771 5.056332 4.901710 3.794471 33 C 6.510775 6.023049 5.133724 5.238334 4.300037 34 C 5.442280 4.963492 4.290694 4.514831 3.796500 35 C 4.589298 3.840273 3.123234 3.163550 2.515257 36 H 3.926725 3.156896 2.801932 2.962528 2.718945 37 H 5.528256 5.243003 4.815765 5.214200 4.663970 38 H 7.298997 6.942818 6.109011 6.304627 5.386630 39 H 7.786212 7.152145 5.991333 5.801759 4.661193 40 H 6.736847 5.792600 4.527318 3.900204 2.711782 41 O 2.657056 2.258275 1.209841 2.407187 3.032865 42 H 1.090456 2.023439 3.239907 4.386615 5.525962 43 H 1.093054 2.090852 2.662079 4.071093 4.906207 44 H 1.093426 2.089997 2.659323 4.030483 5.181032 6 7 8 9 10 6 C 0.000000 7 C 1.388402 0.000000 8 C 2.426218 1.398685 0.000000 9 C 2.784245 2.410182 1.407289 0.000000 10 C 4.293218 3.782531 2.502017 1.511250 0.000000 11 O 4.994903 4.585789 3.376015 2.366961 1.356288 12 C 6.404280 5.928734 4.636415 3.695878 2.357861 13 H 6.949778 6.548230 5.330707 4.392630 3.243213 14 H 6.786748 6.101861 4.734041 4.059138 2.657750 15 H 6.765265 6.404223 5.134359 4.045003 2.654888 16 O 5.048688 4.427064 3.126434 2.417191 1.205217 17 C 3.779451 2.492944 1.492103 2.541554 2.921026 18 C 4.470593 3.148668 2.511775 3.607914 3.909727 19 C 5.808409 4.450271 3.794439 4.827114 4.859537 20 C 6.475806 5.107930 4.299859 5.211448 5.031133 21 C 6.023732 4.733804 3.797833 4.544716 4.314179 22 C 4.746704 3.538026 2.515771 3.218254 3.203768 23 H 4.725301 3.721006 2.718800 3.091220 3.057342 24 H 6.839892 5.607070 4.665877 5.274890 4.912097 25 H 7.541471 6.165970 5.386583 6.276941 6.002693 26 H 6.503164 5.180713 4.661882 5.702916 5.743770 27 H 4.224827 3.043612 2.710218 3.770245 4.259280 28 H 2.148377 1.086620 2.147215 3.394319 4.646647 29 H 1.086186 2.146205 3.406079 3.870063 5.378123 30 C 2.479706 3.772985 4.328452 3.839163 5.103607 31 C 3.048567 4.392784 5.178261 4.885931 6.213345 32 C 4.370984 5.741054 6.540214 6.176331 7.440629 33 C 5.085667 6.457999 7.130649 6.593316 7.732653 34 C 4.766929 6.056268 6.544604 5.865483 6.879862 35 C 3.594762 4.798815 5.184737 4.486865 5.529397 36 H 3.834260 4.831626 4.989335 4.164044 5.016063 37 H 5.667478 6.899199 7.295235 6.532327 7.409099 38 H 6.142314 7.521330 8.216008 7.669288 8.779340 39 H 5.069454 6.403336 7.288919 7.023343 8.316899 40 H 2.878692 4.092680 4.977838 4.894205 6.274471 41 O 4.364148 5.047577 4.731677 3.526589 3.972122 42 H 6.695336 6.940687 6.099134 4.742910 4.108994 43 H 6.248327 6.828806 6.282836 4.920090 4.780633 44 H 6.418647 6.722422 5.913902 4.511882 3.987961 11 12 13 14 15 11 O 0.000000 12 C 1.438426 0.000000 13 H 2.027023 1.090499 0.000000 14 H 2.091408 1.093551 1.795676 0.000000 15 H 2.090187 1.093675 1.794911 1.778285 0.000000 16 O 2.257630 2.647570 3.708740 2.629591 2.654257 17 C 3.722716 4.689693 5.417377 4.441650 5.308726 18 C 4.896157 5.707205 6.537375 5.310393 6.204399 19 C 5.700385 6.273770 7.066250 5.658321 6.825997 20 C 5.570416 5.973958 6.622827 5.238037 6.673269 21 C 4.579519 5.016665 5.525624 4.358424 5.856970 22 C 3.525228 4.283765 4.827739 3.892791 5.115856 23 H 2.982879 3.807176 4.154640 3.593684 4.751385 24 H 4.900728 5.149725 5.477822 4.433800 6.076544 25 H 6.473270 6.724081 7.328458 5.885997 7.421640 26 H 6.670238 7.191699 8.030257 6.539654 7.662362 27 H 5.411802 6.291476 7.184434 5.993043 6.650849 28 H 5.451758 6.741426 7.359867 6.788255 7.278899 29 H 6.063736 7.480451 7.997070 7.864485 7.840003 30 C 5.539371 6.860890 7.259011 7.562429 6.970410 31 C 6.503537 7.860279 8.134957 8.569600 8.076220 32 C 7.694219 8.996766 9.227679 9.771829 9.127824 33 C 8.046699 9.256823 9.536887 10.081098 9.222691 34 C 7.297704 8.433628 8.810854 9.249256 8.280089 35 C 6.028657 7.208156 7.657901 7.968106 7.103185 36 H 5.631800 6.705380 7.255264 7.437264 6.476659 37 H 7.855720 8.885467 9.289737 9.717859 8.604741 38 H 9.063668 10.239493 10.486577 11.092351 10.167915 39 H 8.499245 9.815987 9.979084 10.586284 10.012502 40 H 6.493100 7.890338 8.112130 8.534530 8.248587 41 O 3.759649 4.759091 4.895682 5.722584 4.750471 42 H 4.150944 4.191040 4.656406 5.022328 3.348602 43 H 4.731923 5.154209 5.428412 6.125599 4.572197 44 H 3.516401 3.673589 3.766874 4.716866 3.153494 16 17 18 19 20 16 O 0.000000 17 C 3.204542 0.000000 18 C 3.811468 1.401679 0.000000 19 C 4.610617 2.428008 1.394055 0.000000 20 C 4.882573 2.808281 2.418099 1.395690 0.000000 21 C 4.430840 2.429322 2.788173 2.413727 1.395371 22 C 3.589160 1.402893 2.414924 2.788104 2.418441 23 H 3.732453 2.155609 3.399299 3.874421 3.402674 24 H 5.085831 3.410924 3.874872 3.400390 2.156464 25 H 5.771742 3.895045 3.402976 2.156611 1.086765 26 H 5.356100 3.409785 2.151435 1.086748 2.156034 27 H 4.083920 2.152771 1.086566 2.155532 3.403385 28 H 5.183346 2.675483 2.992698 4.144661 4.864243 29 H 6.105677 4.638794 5.177795 6.473472 7.201856 30 C 5.926279 5.818525 6.637982 8.010627 8.621079 31 C 7.131024 6.620584 7.474848 8.812280 9.362610 32 C 8.325533 7.995105 8.812267 10.162847 10.746627 33 C 8.502812 8.618645 9.374447 10.757712 11.416525 34 C 7.528047 8.024966 8.727028 10.117435 10.823850 35 C 6.181376 6.657587 7.375480 8.761159 9.452177 36 H 5.506596 6.394410 7.036069 8.401789 9.129646 37 H 7.942383 8.748995 9.389801 10.773846 11.521640 38 H 9.534638 9.703349 10.443703 11.828532 12.499700 39 H 9.251457 8.700982 9.533048 10.852093 11.393138 40 H 7.263264 6.326457 7.224939 8.500700 8.965101 41 O 4.906787 5.993209 7.125842 8.341833 8.590765 42 H 4.160355 6.919563 7.697857 8.700060 9.001606 43 H 5.193904 7.388466 8.292068 9.447450 9.793174 44 H 4.488924 6.795442 7.834957 8.845122 8.952706 21 22 23 24 25 21 C 0.000000 22 C 1.395034 0.000000 23 H 2.154970 1.086415 0.000000 24 H 1.086736 2.151767 2.477628 0.000000 25 H 2.156887 3.403836 4.300933 2.486966 0.000000 26 H 3.399907 3.874839 4.961163 4.300426 2.485290 27 H 3.874707 3.398549 4.295141 4.961415 4.301241 28 H 4.674712 3.692749 4.049268 5.570699 5.855409 29 H 6.828350 5.615289 5.623425 7.647102 8.237136 30 C 8.014820 6.642119 6.363665 8.731487 9.706604 31 C 8.702663 7.344695 6.989700 9.358780 10.433544 32 C 10.094922 8.733245 8.359887 10.744917 11.818919 33 C 10.813212 9.437265 9.102198 11.504529 12.500622 34 C 10.275482 8.908717 8.638522 11.008701 11.908047 35 C 8.912209 7.553147 7.321009 9.661035 10.535440 36 H 8.654080 7.334130 7.176442 9.432040 10.198432 37 H 11.015592 9.665049 9.424932 11.765302 12.598582 38 H 11.897047 10.520445 10.171630 12.581373 13.583280 39 H 10.713585 9.374654 8.963927 11.321110 12.449222 40 H 8.263691 6.944162 6.555751 8.868868 10.011574 41 O 7.686516 6.344111 5.751561 8.154089 9.627687 42 H 8.356060 7.304195 7.002214 8.842456 9.903156 43 H 9.051563 7.835659 7.408953 9.553974 10.775685 44 H 8.068612 6.943705 6.392877 8.412530 9.875240 26 27 28 29 30 26 H 0.000000 27 H 2.479591 0.000000 28 H 4.771114 2.857987 0.000000 29 H 7.080829 4.828812 2.471117 0.000000 30 C 8.726354 6.355205 4.628022 2.650154 0.000000 31 C 9.543101 7.234645 5.063648 2.809426 1.401345 32 C 10.861693 8.509435 6.369967 3.996160 2.428244 33 C 11.413501 8.985817 7.172156 4.819932 2.809060 34 C 10.745364 8.298100 6.873927 4.726794 2.428779 35 C 9.411949 6.986408 5.686266 3.778844 1.402580 36 H 9.015355 6.615454 5.769765 4.218320 2.155980 37 H 11.359216 8.909965 7.733468 5.668870 3.410131 38 H 12.467878 10.029945 8.203302 5.808767 3.895726 39 H 11.557970 9.262008 6.925477 4.563110 3.409412 40 H 9.263825 7.081946 4.632796 2.550547 2.153346 41 O 9.229134 7.189262 6.107481 5.091502 3.053327 42 H 9.408613 7.695600 7.982665 7.594820 5.848014 43 H 10.209614 8.229260 7.910598 7.001724 4.809137 44 H 9.699266 8.002238 7.788647 7.320508 5.472303 31 32 33 34 35 31 C 0.000000 32 C 1.394611 0.000000 33 C 2.418661 1.395514 0.000000 34 C 2.787523 2.413230 1.395935 0.000000 35 C 2.413817 2.787032 2.418158 1.393811 0.000000 36 H 3.399072 3.874054 3.402606 2.153642 1.087072 37 H 3.874334 3.400224 2.157140 1.086846 2.150430 38 H 3.403879 2.157076 1.086667 2.157329 3.403254 39 H 2.151116 1.086768 2.156519 3.400114 3.873778 40 H 1.086639 2.155233 3.403335 3.874120 3.398184 41 O 3.874742 4.631746 4.723070 4.080397 3.193385 42 H 7.074868 7.736771 7.346354 6.178779 5.325133 43 H 5.879740 6.330077 5.850296 4.776188 4.158759 44 H 6.485385 7.172685 6.992253 6.070729 5.238945 36 37 38 39 40 36 H 0.000000 37 H 2.475079 0.000000 38 H 4.300253 2.487677 0.000000 39 H 4.960809 4.301309 2.487134 0.000000 40 H 4.295928 4.960942 4.301458 2.477576 0.000000 41 O 3.176388 4.638060 5.617232 5.477399 4.303410 42 H 4.512219 6.143469 8.114118 8.735250 7.668983 43 H 3.563981 4.737701 6.537659 7.288598 6.579301 44 H 4.732971 6.248702 7.774221 8.059216 6.942525 41 42 43 44 41 O 0.000000 42 H 3.715982 0.000000 43 H 2.636482 1.796614 0.000000 44 H 2.669965 1.796639 1.777139 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606761 3.696827 -0.660469 2 8 0 -1.036516 2.380845 -0.768665 3 6 0 -1.446775 1.490516 0.161589 4 6 0 -0.735837 0.172346 0.023359 5 6 0 -1.479413 -1.028993 0.053032 6 6 0 -0.780669 -2.241887 0.022815 7 6 0 0.606851 -2.276442 -0.012621 8 6 0 1.356642 -1.096675 -0.060403 9 6 0 0.670908 0.132200 -0.070231 10 6 0 1.484629 1.397114 -0.217637 11 8 0 1.458308 2.131555 0.922285 12 6 0 2.188700 3.369455 0.865721 13 1 0 2.064935 3.830826 1.846031 14 1 0 3.246275 3.183948 0.658413 15 1 0 1.784801 4.017790 0.083001 16 8 0 2.103929 1.716751 -1.200922 17 6 0 2.846293 -1.181928 -0.053905 18 6 0 3.525325 -1.818378 -1.102023 19 6 0 4.914179 -1.936371 -1.078545 20 6 0 5.643489 -1.426065 -0.003535 21 6 0 4.976601 -0.797212 1.048542 22 6 0 3.586995 -0.676536 1.025006 23 1 0 3.068279 -0.200835 1.852617 24 1 0 5.537085 -0.405739 1.893291 25 1 0 6.726101 -1.519316 0.014147 26 1 0 5.428246 -2.423816 -1.902652 27 1 0 2.958483 -2.207099 -1.943577 28 1 0 1.126415 -3.230755 -0.003540 29 1 0 -1.343795 -3.170692 0.026020 30 6 0 -2.970436 -1.078586 0.047153 31 6 0 -3.657583 -1.883639 0.965569 32 6 0 -5.048701 -1.974517 0.927204 33 6 0 -5.771900 -1.268080 -0.034767 34 6 0 -5.095620 -0.469397 -0.958555 35 6 0 -3.705483 -0.376270 -0.919122 36 1 0 -3.181501 0.237699 -1.647277 37 1 0 -5.650466 0.078001 -1.716008 38 1 0 -6.855762 -1.339935 -0.065173 39 1 0 -5.567814 -2.594599 1.653211 40 1 0 -3.096953 -2.425869 1.722182 41 8 0 -2.279769 1.737662 1.003464 42 1 0 -1.167695 4.271985 -1.476257 43 1 0 -2.694591 3.654558 -0.758486 44 1 0 -1.358269 4.144457 0.305688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684925 0.1355005 0.1078332 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2235.4343257356 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.46D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005697 -0.000626 -0.001681 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09451299 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041824 -0.000448182 -0.000050673 2 8 -0.000774615 0.001758470 -0.000513521 3 6 -0.000258055 -0.001596931 0.001249946 4 6 -0.000216260 0.001560306 0.001025050 5 6 0.001472607 -0.000317909 -0.001096569 6 6 -0.000020013 -0.001185352 0.000574172 7 6 0.000343964 0.000691587 0.000838811 8 6 -0.000992510 0.000429384 0.000385520 9 6 -0.000837941 -0.000164711 -0.000371715 10 6 0.001897397 -0.006681304 -0.003492444 11 8 0.001184831 -0.000068128 -0.000258583 12 6 -0.000365795 0.000549201 0.000066349 13 1 0.000449496 -0.000185004 0.000310819 14 1 0.000508591 -0.000118609 0.000187371 15 1 0.000220735 -0.000041374 0.000251118 16 8 -0.001122908 0.004510340 0.002596384 17 6 0.000226302 0.000271147 -0.000289799 18 6 0.000437369 -0.000043561 0.000401133 19 6 -0.000180950 0.000249511 0.000374435 20 6 -0.000517391 -0.000008326 0.000250250 21 6 0.000116919 -0.000061681 -0.000149838 22 6 -0.000372078 0.000254419 -0.000566005 23 1 -0.000115661 0.000183597 -0.000498666 24 1 -0.000037131 -0.000100175 -0.000006518 25 1 0.000012670 -0.000030269 -0.000019467 26 1 0.000075473 0.000064918 0.000001164 27 1 -0.000103117 0.000137131 0.000051208 28 1 -0.000077252 -0.000058223 -0.000185624 29 1 -0.000100351 0.000320633 -0.000063771 30 6 -0.003525924 0.001156959 -0.000629279 31 6 0.000605785 0.000028567 0.000234876 32 6 0.000154236 -0.000253593 0.000110518 33 6 0.000300839 -0.000175122 0.000024172 34 6 -0.000506524 0.000543578 0.000018944 35 6 0.001008005 -0.000351935 -0.001035961 36 1 0.000366536 0.000163656 0.000189972 37 1 0.000048441 -0.000022787 0.000011154 38 1 0.000005470 -0.000017310 0.000004848 39 1 0.000022071 -0.000023887 0.000005610 40 1 0.000123111 -0.000238918 -0.000257109 41 8 0.000178944 -0.000677481 -0.000766380 42 1 0.000206846 -0.000051227 0.000225511 43 1 0.000163640 0.000154503 0.000474350 44 1 -0.000047629 -0.000105909 0.000388238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006681304 RMS 0.001006615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004583966 RMS 0.000731676 Search for a local minimum. Step number 18 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -1.62D-03 DEPred=-1.92D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 2.0914D+00 1.4646D+00 Trust test= 8.44D-01 RLast= 4.88D-01 DXMaxT set to 1.46D+00 ITU= 1 0 1 -1 1 1 0 1 1 0 0 0 -1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00294 0.00369 0.00369 0.00370 Eigenvalues --- 0.00565 0.00859 0.00950 0.01278 0.01289 Eigenvalues --- 0.01330 0.01397 0.01465 0.01697 0.01758 Eigenvalues --- 0.01761 0.01762 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01770 Eigenvalues --- 0.01775 0.01794 0.02302 0.03035 0.04117 Eigenvalues --- 0.06324 0.07568 0.09840 0.09870 0.10306 Eigenvalues --- 0.10329 0.15379 0.15632 0.15940 0.15982 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16041 0.16053 0.16078 0.16225 0.18758 Eigenvalues --- 0.21400 0.21989 0.22001 0.22004 0.22083 Eigenvalues --- 0.22495 0.22800 0.23516 0.23612 0.24223 Eigenvalues --- 0.24792 0.24940 0.24975 0.25182 0.25313 Eigenvalues --- 0.26093 0.26543 0.27322 0.28246 0.28576 Eigenvalues --- 0.28934 0.31704 0.32260 0.32523 0.34725 Eigenvalues --- 0.34756 0.34797 0.34807 0.34809 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34989 0.35159 0.36965 0.38240 Eigenvalues --- 0.38252 0.38515 0.38598 0.39171 0.41103 Eigenvalues --- 0.41393 0.41591 0.41644 0.41773 0.41779 Eigenvalues --- 0.41789 0.41800 0.41822 0.41883 0.43653 Eigenvalues --- 0.48017 0.54806 0.71086 0.75745 0.90926 Eigenvalues --- 1.70297 RFO step: Lambda=-8.01129248D-04 EMin= 2.17459729D-03 Quartic linear search produced a step of -0.04313. Iteration 1 RMS(Cart)= 0.07624783 RMS(Int)= 0.00204671 Iteration 2 RMS(Cart)= 0.00363873 RMS(Int)= 0.00004413 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00004397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71799 -0.00107 -0.00005 -0.00110 -0.00115 2.71683 R2 2.06066 -0.00021 0.00001 -0.00061 -0.00060 2.06006 R3 2.06557 -0.00004 0.00002 -0.00057 -0.00055 2.06502 R4 2.06628 -0.00002 0.00003 -0.00053 -0.00050 2.06577 R5 2.55384 0.00100 0.00005 0.00505 0.00511 2.55895 R6 2.84221 -0.00100 0.00038 -0.00824 -0.00786 2.83435 R7 2.28627 0.00097 0.00031 0.00055 0.00085 2.28712 R8 2.67047 -0.00159 -0.00004 -0.00619 -0.00626 2.66421 R9 2.66532 -0.00224 -0.00042 0.00087 0.00045 2.66577 R10 2.64580 0.00148 0.00024 -0.00033 -0.00012 2.64568 R11 2.81920 -0.00069 0.00018 -0.00356 -0.00337 2.81583 R12 2.62370 0.00150 0.00034 0.00116 0.00151 2.62520 R13 2.05259 -0.00015 0.00003 -0.00065 -0.00062 2.05197 R14 2.64313 0.00113 0.00006 0.00333 0.00342 2.64655 R15 2.05341 -0.00018 0.00002 -0.00137 -0.00135 2.05207 R16 2.65939 -0.00044 -0.00029 0.00301 0.00275 2.66214 R17 2.81967 0.00016 0.00029 0.00289 0.00318 2.82284 R18 2.85585 -0.00259 -0.00057 -0.00920 -0.00977 2.84608 R19 2.56301 -0.00097 0.00051 -0.00458 -0.00407 2.55894 R20 2.27753 0.00458 0.00029 0.00591 0.00619 2.28372 R21 2.71823 -0.00108 0.00018 -0.00214 -0.00196 2.71627 R22 2.06075 -0.00006 0.00000 -0.00018 -0.00018 2.06056 R23 2.06651 -0.00030 -0.00003 -0.00105 -0.00108 2.06544 R24 2.06675 -0.00017 -0.00004 -0.00061 -0.00064 2.06610 R25 2.64879 0.00062 0.00034 0.00128 0.00163 2.65042 R26 2.65108 0.00016 0.00004 -0.00151 -0.00146 2.64962 R27 2.63438 0.00051 0.00011 -0.00034 -0.00023 2.63415 R28 2.05331 0.00004 -0.00004 -0.00011 -0.00016 2.05316 R29 2.63747 0.00042 0.00025 -0.00088 -0.00063 2.63684 R30 2.05366 0.00003 0.00001 -0.00007 -0.00006 2.05360 R31 2.63687 0.00041 0.00004 -0.00053 -0.00050 2.63637 R32 2.05369 -0.00002 0.00002 -0.00015 -0.00013 2.05356 R33 2.63623 0.00017 0.00031 -0.00109 -0.00078 2.63545 R34 2.05363 0.00010 0.00002 0.00003 0.00005 2.05368 R35 2.05303 0.00018 0.00011 -0.00118 -0.00106 2.05196 R36 2.64816 0.00099 0.00017 0.00055 0.00073 2.64889 R37 2.65049 0.00094 0.00011 0.00105 0.00117 2.65167 R38 2.63543 0.00013 0.00020 -0.00085 -0.00065 2.63478 R39 2.05345 -0.00002 0.00001 -0.00025 -0.00024 2.05321 R40 2.63714 -0.00001 0.00014 -0.00144 -0.00131 2.63583 R41 2.05369 0.00003 0.00002 -0.00011 -0.00009 2.05360 R42 2.63793 0.00032 0.00017 -0.00051 -0.00036 2.63758 R43 2.05350 0.00000 0.00002 -0.00012 -0.00010 2.05340 R44 2.63392 -0.00017 0.00018 -0.00173 -0.00155 2.63237 R45 2.05384 -0.00001 0.00001 -0.00016 -0.00015 2.05370 R46 2.05427 -0.00016 0.00002 -0.00070 -0.00068 2.05359 A1 1.84074 -0.00011 0.00034 -0.00551 -0.00518 1.83556 A2 1.93098 -0.00066 -0.00010 -0.00267 -0.00277 1.92821 A3 1.92937 -0.00039 -0.00009 -0.00107 -0.00117 1.92820 A4 1.93267 0.00021 -0.00007 0.00185 0.00177 1.93444 A5 1.93222 0.00038 -0.00003 0.00313 0.00310 1.93532 A6 1.89783 0.00053 -0.00004 0.00400 0.00395 1.90179 A7 2.01600 -0.00185 -0.00079 -0.00457 -0.00536 2.01064 A8 1.95049 -0.00065 0.00044 0.00285 0.00327 1.95376 A9 2.15727 0.00001 -0.00050 0.00283 0.00231 2.15958 A10 2.17541 0.00064 0.00004 -0.00578 -0.00575 2.16965 A11 2.08795 0.00018 0.00034 -0.01374 -0.01342 2.07453 A12 2.09728 -0.00148 -0.00044 0.00750 0.00703 2.10431 A13 2.09671 0.00128 0.00005 0.00566 0.00570 2.10241 A14 2.06393 -0.00098 -0.00022 -0.00269 -0.00291 2.06102 A15 2.15804 -0.00137 -0.00052 -0.00378 -0.00430 2.15374 A16 2.05998 0.00235 0.00075 0.00628 0.00703 2.06701 A17 2.11866 -0.00005 -0.00000 -0.00055 -0.00055 2.11811 A18 2.07370 0.00002 0.00016 -0.00021 -0.00006 2.07364 A19 2.09083 0.00003 -0.00016 0.00074 0.00056 2.09139 A20 2.11251 -0.00028 0.00004 0.00436 0.00442 2.11693 A21 2.09380 0.00022 -0.00012 -0.00295 -0.00314 2.09066 A22 2.07687 0.00007 0.00008 -0.00140 -0.00140 2.07547 A23 2.06641 -0.00100 -0.00031 -0.00614 -0.00652 2.05989 A24 2.07927 0.00195 0.00081 -0.00977 -0.00915 2.07012 A25 2.13696 -0.00095 -0.00049 0.01487 0.01416 2.15111 A26 2.10644 0.00106 0.00047 -0.00052 0.00000 2.10644 A27 2.11728 -0.00181 -0.00049 -0.00460 -0.00512 2.11216 A28 2.05918 0.00076 0.00002 0.00518 0.00517 2.06435 A29 1.93994 -0.00048 -0.00110 0.00892 0.00779 1.94773 A30 2.18736 -0.00271 0.00033 -0.01180 -0.01150 2.17586 A31 2.15563 0.00318 0.00068 0.00329 0.00395 2.15958 A32 2.00767 -0.00076 -0.00025 -0.00216 -0.00240 2.00527 A33 1.84536 -0.00070 0.00023 -0.00850 -0.00827 1.83708 A34 1.93107 -0.00055 -0.00042 0.00036 -0.00006 1.93101 A35 1.92920 -0.00013 0.00010 -0.00131 -0.00122 1.92799 A36 1.93045 0.00044 0.00005 0.00217 0.00221 1.93265 A37 1.92906 0.00051 0.00005 0.00365 0.00368 1.93274 A38 1.89868 0.00041 -0.00001 0.00341 0.00339 1.90207 A39 2.10172 0.00047 -0.00028 -0.00915 -0.00946 2.09226 A40 2.10584 -0.00039 0.00031 0.01323 0.01350 2.11935 A41 2.07473 -0.00007 -0.00004 -0.00458 -0.00463 2.07010 A42 2.10421 0.00001 -0.00001 0.00385 0.00383 2.10804 A43 2.08158 0.00015 -0.00002 0.00113 0.00109 2.08267 A44 2.09728 -0.00016 0.00003 -0.00514 -0.00513 2.09215 A45 2.09742 -0.00004 -0.00000 -0.00100 -0.00101 2.09642 A46 2.09031 -0.00007 0.00003 -0.00056 -0.00054 2.08978 A47 2.09544 0.00012 -0.00003 0.00156 0.00154 2.09698 A48 2.08953 -0.00012 0.00002 -0.00208 -0.00206 2.08746 A49 2.09637 0.00009 0.00001 0.00106 0.00107 2.09744 A50 2.09729 0.00003 -0.00003 0.00102 0.00098 2.09827 A51 2.09709 0.00016 -0.00003 0.00217 0.00214 2.09923 A52 2.09664 -0.00006 0.00005 -0.00029 -0.00024 2.09640 A53 2.08943 -0.00010 -0.00003 -0.00188 -0.00191 2.08752 A54 2.10335 0.00006 0.00005 0.00157 0.00161 2.10496 A55 2.08462 -0.00012 0.00006 0.00297 0.00301 2.08762 A56 2.09512 0.00006 -0.00012 -0.00468 -0.00482 2.09029 A57 2.10202 -0.00051 -0.00003 -0.00344 -0.00356 2.09846 A58 2.10580 0.00147 0.00003 0.00565 0.00558 2.11138 A59 2.07396 -0.00096 0.00002 -0.00337 -0.00340 2.07056 A60 2.10427 0.00046 0.00001 0.00179 0.00181 2.10608 A61 2.08290 0.00001 -0.00002 0.00061 0.00057 2.08348 A62 2.09587 -0.00047 0.00002 -0.00253 -0.00253 2.09334 A63 2.09776 0.00001 -0.00004 0.00002 -0.00002 2.09774 A64 2.08895 -0.00000 0.00005 -0.00003 0.00002 2.08896 A65 2.09647 -0.00001 -0.00001 0.00001 0.00000 2.09647 A66 2.08834 -0.00004 0.00002 -0.00042 -0.00041 2.08793 A67 2.09753 0.00000 -0.00002 0.00014 0.00013 2.09766 A68 2.09732 0.00004 -0.00000 0.00027 0.00027 2.09759 A69 2.09751 0.00009 0.00000 0.00004 0.00004 2.09755 A70 2.09676 -0.00010 -0.00001 -0.00060 -0.00061 2.09616 A71 2.08890 0.00001 0.00000 0.00055 0.00055 2.08945 A72 2.10450 0.00044 -0.00002 0.00187 0.00186 2.10635 A73 2.08480 -0.00001 0.00001 0.00014 0.00012 2.08492 A74 2.09385 -0.00044 0.00001 -0.00211 -0.00214 2.09171 D1 3.13901 0.00012 0.00004 -0.00178 -0.00175 3.13727 D2 -1.05355 -0.00004 0.00010 -0.00426 -0.00415 -1.05770 D3 1.04979 -0.00006 -0.00008 -0.00170 -0.00178 1.04801 D4 -3.07901 -0.00024 -0.00542 -0.01410 -0.01950 -3.09851 D5 0.05542 0.00000 -0.00352 -0.02916 -0.03269 0.02272 D6 -2.32198 0.00024 -0.00560 0.10968 0.10410 -2.21788 D7 0.87301 0.00069 -0.00467 0.12183 0.11715 0.99016 D8 0.82687 0.00000 -0.00754 0.12488 0.11734 0.94421 D9 -2.26133 0.00045 -0.00661 0.13703 0.13040 -2.13093 D10 -3.05942 0.00057 0.00056 0.01659 0.01708 -3.04234 D11 0.13669 0.00042 0.00026 0.02049 0.02069 0.15738 D12 0.02879 0.00003 -0.00039 0.00450 0.00408 0.03288 D13 -3.05828 -0.00011 -0.00069 0.00840 0.00770 -3.05059 D14 3.02603 -0.00016 -0.00035 -0.01350 -0.01393 3.01210 D15 -0.14197 0.00013 -0.00068 -0.01065 -0.01138 -0.15335 D16 -0.06190 0.00032 0.00057 -0.00069 -0.00008 -0.06198 D17 3.05329 0.00061 0.00024 0.00216 0.00247 3.05576 D18 0.01872 -0.00032 -0.00036 -0.00704 -0.00742 0.01130 D19 -3.12138 0.00010 0.00008 0.00195 0.00207 -3.11931 D20 3.10890 -0.00030 -0.00012 -0.01102 -0.01119 3.09771 D21 -0.03120 0.00012 0.00032 -0.00203 -0.00170 -0.03290 D22 -2.30234 0.00015 0.00730 0.03688 0.04414 -2.25819 D23 0.89695 0.00024 0.00701 0.06074 0.06775 0.96470 D24 0.89366 0.00010 0.00703 0.04103 0.04806 0.94171 D25 -2.19024 0.00020 0.00674 0.06490 0.07167 -2.11858 D26 -0.03423 0.00023 0.00094 0.00569 0.00670 -0.02753 D27 3.10751 0.00028 0.00037 -0.01092 -0.01044 3.09706 D28 3.10585 -0.00019 0.00050 -0.00339 -0.00289 3.10296 D29 -0.03559 -0.00014 -0.00007 -0.02001 -0.02003 -0.05562 D30 0.00130 0.00020 -0.00072 -0.00159 -0.00235 -0.00105 D31 3.10831 0.00018 -0.00015 -0.03444 -0.03435 3.07396 D32 -3.14044 0.00015 -0.00016 0.01487 0.01465 -3.12579 D33 -0.03343 0.00013 0.00041 -0.01799 -0.01736 -0.05078 D34 0.04633 -0.00049 -0.00002 -0.00106 -0.00109 0.04524 D35 -3.06971 -0.00074 0.00031 -0.00367 -0.00342 -3.07313 D36 -3.05947 -0.00053 -0.00063 0.03348 0.03302 -3.02645 D37 0.10767 -0.00078 -0.00029 0.03087 0.03069 0.13836 D38 1.09613 -0.00099 0.00069 -0.05704 -0.05630 1.03983 D39 -1.99955 -0.00123 0.00098 -0.04399 -0.04293 -2.04248 D40 -2.08150 -0.00100 0.00129 -0.09175 -0.09055 -2.17205 D41 1.10600 -0.00125 0.00157 -0.07869 -0.07717 1.02883 D42 1.21434 -0.00081 0.00272 -0.04838 -0.04565 1.16869 D43 -1.95087 -0.00104 0.00075 -0.02906 -0.02835 -1.97922 D44 -1.95297 -0.00051 0.00240 -0.04568 -0.04323 -1.99620 D45 1.16501 -0.00075 0.00044 -0.02636 -0.02594 1.13907 D46 -3.12277 -0.00052 -0.00363 -0.04760 -0.05117 3.10925 D47 0.04194 -0.00019 -0.00170 -0.06626 -0.06802 -0.02608 D48 3.13867 0.00008 -0.00003 -0.00297 -0.00300 3.13566 D49 -1.05377 -0.00011 -0.00006 -0.00524 -0.00530 -1.05906 D50 1.05059 -0.00005 -0.00029 -0.00160 -0.00189 1.04870 D51 -3.10657 -0.00006 0.00005 0.00282 0.00278 -3.10379 D52 0.05122 -0.00008 -0.00008 0.01393 0.01379 0.06501 D53 -0.01008 0.00017 -0.00021 -0.00955 -0.00974 -0.01982 D54 -3.13547 0.00015 -0.00035 0.00157 0.00127 -3.13420 D55 3.10453 0.00009 -0.00001 -0.00648 -0.00656 3.09796 D56 -0.02202 -0.00010 0.00043 0.00464 0.00503 -0.01699 D57 0.00814 -0.00016 0.00027 0.00651 0.00678 0.01492 D58 -3.11840 -0.00036 0.00071 0.01763 0.01838 -3.10003 D59 0.00593 -0.00008 -0.00001 0.00505 0.00503 0.01096 D60 -3.13129 -0.00005 -0.00007 0.00636 0.00629 -3.12500 D61 3.13118 -0.00005 0.00012 -0.00610 -0.00599 3.12519 D62 -0.00604 -0.00002 0.00006 -0.00480 -0.00473 -0.01077 D63 0.00031 -0.00004 0.00018 0.00263 0.00282 0.00313 D64 3.14071 0.00002 0.00002 -0.00079 -0.00075 3.13996 D65 3.13752 -0.00007 0.00024 0.00131 0.00155 3.13907 D66 -0.00526 -0.00001 0.00008 -0.00210 -0.00202 -0.00729 D67 -0.00223 0.00005 -0.00013 -0.00563 -0.00575 -0.00798 D68 3.13159 0.00010 -0.00030 -0.00637 -0.00667 3.12492 D69 3.14055 -0.00001 0.00003 -0.00222 -0.00217 3.13838 D70 -0.00881 0.00004 -0.00014 -0.00295 -0.00310 -0.01191 D71 -0.00206 0.00005 -0.00011 0.00100 0.00087 -0.00118 D72 3.12440 0.00024 -0.00055 -0.01012 -0.01067 3.11372 D73 -3.13592 0.00000 0.00007 0.00173 0.00178 -3.13413 D74 -0.00946 0.00020 -0.00037 -0.00939 -0.00976 -0.01922 D75 -3.09556 0.00003 -0.00018 0.01412 0.01386 -3.08169 D76 0.06419 0.00017 -0.00026 0.02191 0.02160 0.08579 D77 -0.01061 0.00002 0.00010 -0.00902 -0.00891 -0.01952 D78 -3.13406 0.00015 0.00003 -0.00123 -0.00117 -3.13523 D79 3.09336 -0.00016 0.00008 -0.01752 -0.01749 3.07587 D80 -0.03851 0.00011 0.00016 -0.00556 -0.00543 -0.04394 D81 0.00855 -0.00008 -0.00021 0.00598 0.00576 0.01431 D82 -3.12332 0.00019 -0.00013 0.01793 0.01782 -3.10550 D83 0.00659 0.00004 0.00006 0.00523 0.00528 0.01187 D84 -3.12994 0.00004 -0.00005 0.00462 0.00457 -3.12537 D85 3.12990 -0.00009 0.00013 -0.00259 -0.00247 3.12743 D86 -0.00663 -0.00009 0.00002 -0.00320 -0.00318 -0.00981 D87 -0.00032 -0.00003 -0.00011 0.00178 0.00168 0.00136 D88 3.14038 -0.00003 -0.00003 -0.00192 -0.00195 3.13843 D89 3.13619 -0.00003 -0.00000 0.00239 0.00239 3.13858 D90 -0.00630 -0.00003 0.00007 -0.00131 -0.00123 -0.00753 D91 -0.00175 -0.00003 0.00000 -0.00481 -0.00480 -0.00655 D92 3.13320 -0.00005 0.00010 -0.00631 -0.00621 3.12698 D93 3.14074 -0.00002 -0.00007 -0.00111 -0.00118 3.13957 D94 -0.00750 -0.00004 0.00003 -0.00261 -0.00259 -0.01009 D95 -0.00244 0.00008 0.00016 0.00088 0.00102 -0.00142 D96 3.12938 -0.00018 0.00007 -0.01112 -0.01107 3.11831 D97 -3.13741 0.00010 0.00006 0.00238 0.00243 -3.13498 D98 -0.00560 -0.00016 -0.00002 -0.00963 -0.00965 -0.01525 Item Value Threshold Converged? Maximum Force 0.004584 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.453964 0.001800 NO RMS Displacement 0.077933 0.001200 NO Predicted change in Energy=-4.489237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570519 0.969299 0.094913 2 8 0 0.637814 0.993748 1.530816 3 6 0 1.242499 -0.076922 2.098009 4 6 0 1.219824 -0.005005 3.595985 5 6 0 2.432416 -0.140884 4.302248 6 6 0 2.378703 -0.192943 5.700282 7 6 0 1.169068 -0.127114 6.380226 8 6 0 -0.042857 0.026821 5.695444 9 6 0 -0.002409 0.114985 4.290045 10 6 0 -1.291163 0.370495 3.553767 11 8 0 -1.642096 -0.685437 2.782059 12 6 0 -2.886184 -0.533564 2.078307 13 1 0 -3.009532 -1.456621 1.511093 14 1 0 -3.712248 -0.397922 2.781035 15 1 0 -2.843650 0.329609 1.408604 16 8 0 -1.942262 1.384992 3.639368 17 6 0 -1.314848 0.002503 6.478284 18 6 0 -1.529495 0.947642 7.492068 19 6 0 -2.689625 0.914659 8.264117 20 6 0 -3.649672 -0.073564 8.043333 21 6 0 -3.439107 -1.029021 7.048803 22 6 0 -2.281064 -0.992507 6.272552 23 1 0 -2.113384 -1.755464 5.518326 24 1 0 -4.174060 -1.811617 6.880159 25 1 0 -4.553744 -0.101080 8.645669 26 1 0 -2.845646 1.664676 9.034885 27 1 0 -0.791691 1.727942 7.657066 28 1 0 1.153444 -0.211533 7.462734 29 1 0 3.307312 -0.276342 6.256894 30 6 0 3.768314 -0.159543 3.642439 31 6 0 4.683614 -1.181328 3.930602 32 6 0 5.961682 -1.169223 3.373494 33 6 0 6.349637 -0.127782 2.530632 34 6 0 5.451796 0.903150 2.249257 35 6 0 4.172775 0.887920 2.800890 36 1 0 3.485527 1.704330 2.595680 37 1 0 5.750637 1.725339 1.604459 38 1 0 7.346714 -0.116906 2.098837 39 1 0 6.653378 -1.977391 3.595718 40 1 0 4.381175 -2.001346 4.576059 41 8 0 1.722174 -0.990891 1.466044 42 1 0 0.057082 1.890126 -0.182327 43 1 0 1.574970 0.939947 -0.334445 44 1 0 0.012323 0.093765 -0.246928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437686 0.000000 3 C 2.357653 1.354137 0.000000 4 C 3.691662 2.366679 1.499873 0.000000 5 C 4.732951 3.491249 2.505726 1.409840 0.000000 6 C 6.003373 4.671550 3.778994 2.409645 1.400034 7 C 6.408240 5.005531 4.283141 2.787380 2.431919 8 C 5.712306 4.329249 3.821576 2.450124 2.845364 9 C 4.319401 2.965713 2.528170 1.410664 2.448263 10 C 3.973424 2.863866 2.956156 2.539260 3.832333 11 O 3.854162 3.095684 3.026400 3.052220 4.382825 12 C 4.259254 3.879561 4.153905 4.409311 5.778202 13 H 4.550541 4.394068 4.508637 4.933702 6.255918 14 H 5.237045 4.735275 5.011894 5.014366 6.335381 15 H 3.713696 3.546351 4.163791 4.626923 6.035843 16 O 4.364633 3.354975 3.828273 3.454383 4.680332 17 C 6.725826 5.410444 5.072785 3.838264 4.335630 18 C 7.689501 6.343176 6.150573 4.862690 5.201594 19 C 8.795874 7.511022 7.380089 6.158005 6.560935 20 C 9.059523 7.869852 7.699365 6.595119 7.140871 21 C 8.272060 7.152697 6.879992 5.888651 6.542717 22 C 7.081202 5.911778 5.539007 4.516125 5.179214 23 H 6.636345 5.570233 5.077206 4.227266 4.974939 24 H 8.734076 7.722673 7.430830 6.568381 7.285773 25 H 10.025927 8.875363 8.744648 7.670896 8.226380 26 H 9.595667 8.300343 8.238103 6.992676 7.315452 27 H 7.721224 6.333519 6.188584 4.851977 5.014197 28 H 7.484581 6.075050 5.367153 3.872830 3.410196 29 H 6.856505 5.574511 4.647532 3.392885 2.145795 30 C 4.907659 3.948299 2.961728 2.553594 1.490074 31 C 6.021234 5.182512 4.052084 3.673356 2.507696 32 C 6.662358 6.034690 5.009060 4.887752 3.791542 33 C 6.366672 5.906131 5.125681 5.240708 4.299234 34 C 5.335957 4.868141 4.324535 4.532991 3.797557 35 C 4.506126 3.757690 3.164092 3.185814 2.518206 36 H 3.910419 3.122232 2.907182 3.009293 2.725111 37 H 5.448298 5.165424 4.880067 5.242951 4.665988 38 H 7.149291 6.823895 6.104346 6.308150 5.385714 39 H 7.611819 7.019865 5.927270 5.780468 4.657087 40 H 6.589878 5.679511 4.437953 3.865237 2.708128 41 O 2.654930 2.262482 1.210292 2.400203 3.044833 42 H 1.090139 2.018812 3.236421 4.383963 5.466135 43 H 1.092763 2.088146 2.657327 4.057997 4.837595 44 H 1.093160 2.088440 2.653525 4.029366 5.158188 6 7 8 9 10 6 C 0.000000 7 C 1.389199 0.000000 8 C 2.431515 1.400494 0.000000 9 C 2.784471 2.408283 1.408743 0.000000 10 C 4.288695 3.780109 2.502631 1.506080 0.000000 11 O 4.992534 4.600127 3.398925 2.367123 1.354135 12 C 6.399512 5.925941 4.634892 3.691688 2.353380 13 H 6.941128 6.552613 5.339527 4.385807 3.234758 14 H 6.757492 6.070812 4.705169 4.037708 2.655039 15 H 6.779714 6.405273 5.129631 4.052334 2.648322 16 O 5.040633 4.413518 3.111241 2.408179 1.208495 17 C 3.779657 2.489228 1.493785 2.554122 2.947674 18 C 4.448082 3.110230 2.507162 3.643935 3.987495 19 C 5.786879 4.418579 3.793642 4.863523 4.943602 20 C 6.468805 5.097945 4.304855 5.236912 5.090771 21 C 6.030294 4.742964 3.805378 4.553064 4.334465 22 C 4.762376 3.558639 2.526194 3.217008 3.198354 23 H 4.759561 3.764158 2.737699 3.076275 3.009193 24 H 6.852073 5.624633 4.674424 5.274766 4.913002 25 H 7.532766 6.154957 5.391502 6.303396 6.065829 26 H 6.470250 5.135723 4.657259 5.744479 5.842428 27 H 4.191681 2.985988 2.702318 3.815943 4.350769 28 H 2.146588 1.085907 2.147385 3.392428 4.647030 29 H 1.085858 2.146990 3.410390 3.869869 5.373199 30 C 2.483315 3.775263 4.332965 3.835768 5.087938 31 C 3.069412 4.411809 5.187853 4.875289 6.184507 32 C 4.382329 5.752876 6.548012 6.169250 7.416670 33 C 5.081264 6.454275 7.134697 6.595677 7.725083 34 C 4.749200 6.038883 6.544874 5.876596 6.888612 35 C 3.576791 4.781652 5.185700 4.499686 5.539781 36 H 3.803059 4.800308 4.987190 4.190774 5.051120 37 H 5.641411 6.872431 7.292852 6.550050 7.431175 38 H 6.136557 7.516230 8.219610 7.672338 8.773101 39 H 5.087858 6.422979 7.298306 7.011393 8.284327 40 H 2.923029 4.133449 4.993850 4.876112 6.232667 41 O 4.358500 5.020082 4.694560 3.488858 3.910520 42 H 6.658393 6.955061 6.166854 4.812149 4.252698 43 H 6.192524 6.811033 6.309574 4.955259 4.863865 44 H 6.407126 6.730974 5.943005 4.537046 4.027523 11 12 13 14 15 11 O 0.000000 12 C 1.437389 0.000000 13 H 2.019891 1.090403 0.000000 14 H 2.090023 1.092981 1.796498 0.000000 15 H 2.088164 1.093334 1.796842 1.779699 0.000000 16 O 2.260919 2.647406 3.707207 2.654876 2.627287 17 C 3.773915 4.702793 5.447383 4.424649 5.305270 18 C 4.986363 5.774373 6.613853 5.363654 6.254398 19 C 5.806082 6.356118 7.164400 5.729992 6.882155 20 C 5.664429 6.031256 6.707666 5.272656 6.695659 21 C 4.642457 5.025638 5.570782 4.322816 5.832006 22 C 3.561757 4.262451 4.839168 3.820014 5.071733 23 H 2.975605 3.731486 4.117074 3.448485 4.665900 24 H 4.947075 5.133208 5.505362 4.360576 6.024346 25 H 6.572754 6.789554 7.424571 5.932130 7.448827 26 H 6.787444 7.295744 8.147195 6.641983 7.742258 27 H 5.505750 6.373685 7.268647 6.068329 6.723774 28 H 5.472509 6.739018 7.369033 6.754851 7.274756 29 H 6.061227 7.475704 7.988629 7.833939 7.855407 30 C 5.503576 6.846075 7.222482 7.533767 6.996238 31 C 6.448229 7.820002 8.069344 8.510331 8.081034 32 C 7.642073 8.964726 9.166996 9.722697 9.145554 33 C 8.015109 9.255789 9.507855 10.068624 9.272792 34 C 7.289087 8.462581 8.815185 9.271207 8.357636 35 C 6.023996 7.236825 7.664592 7.989203 7.174983 36 H 5.660233 6.773075 7.304364 7.500785 6.584640 37 H 7.864546 8.939902 9.320631 9.769276 8.709086 38 H 9.032647 10.241398 10.459068 11.083546 10.223468 39 H 8.434813 9.766802 9.898924 10.516874 10.014951 40 H 6.421047 7.823532 8.019557 8.443730 8.225826 41 O 3.625397 4.671293 4.754785 5.622611 4.753290 42 H 4.278821 4.432556 4.844844 5.312676 3.657939 43 H 4.764869 5.281524 5.492469 6.280986 4.789043 44 H 3.538222 3.768501 3.824388 4.825220 3.309530 16 17 18 19 20 16 O 0.000000 17 C 3.219374 0.000000 18 C 3.899353 1.402540 0.000000 19 C 4.708298 2.431303 1.393933 0.000000 20 C 4.943435 2.811861 2.417004 1.395357 0.000000 21 C 4.437596 2.429405 2.783936 2.411764 1.395107 22 C 3.563838 1.402121 2.411691 2.787568 2.419341 23 H 3.663636 2.156299 3.397553 3.873109 3.400680 24 H 5.069710 3.409930 3.870616 3.398745 2.156104 25 H 5.838776 3.898555 3.402455 2.156908 1.086698 26 H 5.477767 3.412091 2.150971 1.086716 2.156643 27 H 4.193248 2.154149 1.086484 2.152230 3.400394 28 H 5.172081 2.665975 2.922791 4.084079 4.840047 29 H 6.096679 4.635853 5.139892 6.435112 7.185548 30 C 5.915765 5.822956 6.641708 8.013663 8.625647 31 C 7.111473 6.623722 7.471230 8.805519 9.358705 32 C 8.310658 7.997535 8.806901 10.154106 10.741787 33 C 8.501374 8.622370 9.372998 10.754895 11.418362 34 C 7.539010 8.030151 8.730835 10.122322 10.833375 35 C 6.192237 6.664923 7.384213 8.771550 9.465640 36 H 5.536438 6.404251 7.049655 8.419457 9.151442 37 H 7.964759 8.754623 9.395162 10.781756 11.535205 38 H 9.534883 9.706517 10.440655 11.823827 12.500377 39 H 9.229981 8.701827 9.523485 10.837416 11.382384 40 H 7.233984 6.330763 7.220502 8.491235 8.957278 41 O 4.878139 5.944148 7.116476 8.325196 8.541601 42 H 4.342567 7.057553 7.893152 8.935231 9.233504 43 H 5.325427 7.459432 8.419742 9.598055 9.925283 44 H 4.537726 6.855523 7.937151 8.967289 9.064581 21 22 23 24 25 21 C 0.000000 22 C 1.394620 0.000000 23 H 2.151191 1.085853 0.000000 24 H 1.086762 2.150247 2.470653 0.000000 25 H 2.157190 3.404615 4.297978 2.487392 0.000000 26 H 3.398929 3.874255 4.959813 4.300248 2.487365 27 H 3.870354 3.396462 4.295951 4.957063 4.298338 28 H 4.683071 3.717836 4.103244 5.593028 5.829540 29 H 6.834312 5.634100 5.667207 7.662666 8.217856 30 C 8.019117 6.648782 6.376542 8.734614 9.710427 31 C 8.702010 7.350315 7.003548 9.357111 10.427252 32 C 10.094672 8.739487 8.375600 10.744423 11.811476 33 C 10.818762 9.446624 9.121315 11.510946 12.501124 34 C 10.286744 8.920625 8.659503 11.021448 11.917777 35 C 8.925255 7.565744 7.340826 9.674584 10.549488 36 H 8.674795 7.351590 7.201377 9.454518 10.222121 37 H 11.030811 9.679153 9.448660 11.783152 12.613276 38 H 11.902439 10.529990 10.191724 12.588142 13.582421 39 H 10.708943 9.378683 8.977850 11.315849 12.434715 40 H 8.259340 6.948473 6.567163 8.862106 10.000276 41 O 7.603123 6.255273 5.631791 8.046851 9.577366 42 H 8.545994 7.445936 7.106243 9.026858 10.156680 43 H 9.139484 7.890233 7.424562 9.626679 10.921873 44 H 8.148663 6.995943 6.416886 8.482432 9.998261 26 27 28 29 30 26 H 0.000000 27 H 2.474090 0.000000 28 H 4.688767 2.753702 0.000000 29 H 7.024505 4.772783 2.469290 0.000000 30 C 8.726438 6.361876 4.629784 2.657356 0.000000 31 C 9.531170 7.233903 5.087097 2.850411 1.401734 32 C 10.846721 8.505916 6.384216 4.019567 2.429537 33 C 11.404886 8.984575 7.164709 4.812779 2.810756 34 C 10.745800 8.300952 6.848262 4.695868 2.429894 35 C 9.419356 6.995284 5.661974 3.748133 1.403201 36 H 9.030431 6.626671 5.726897 4.166450 2.156315 37 H 11.362702 8.912694 7.694481 5.623319 3.411121 38 H 12.456604 10.026515 8.193713 5.799279 3.897367 39 H 11.536058 9.254895 6.951355 4.601259 3.410329 40 H 9.249205 7.082283 4.685571 2.637049 2.153946 41 O 9.230621 7.213897 6.073808 5.096615 3.100730 42 H 9.666109 7.886875 8.004121 7.531345 5.709924 43 H 10.385153 8.371753 7.893009 6.922869 4.672819 44 H 9.838079 8.111109 7.799631 7.300249 5.412837 31 32 33 34 35 31 C 0.000000 32 C 1.394265 0.000000 33 C 2.417748 1.394821 0.000000 34 C 2.786050 2.412182 1.395747 0.000000 35 C 2.412260 2.785661 2.417317 1.392992 0.000000 36 H 3.397713 3.872163 3.400587 2.151305 1.086713 37 H 3.872751 3.398900 2.156538 1.086769 2.149969 38 H 3.403008 2.156487 1.086613 2.157279 3.402418 39 H 2.150775 1.086720 2.155857 3.399157 3.872358 40 H 1.086514 2.153275 3.401301 3.872509 3.397428 41 O 3.857518 4.652268 4.826149 4.255690 3.364103 42 H 6.910487 7.541074 7.143413 5.999139 5.181016 43 H 5.688066 6.118877 5.669757 4.659040 4.072053 44 H 6.395200 7.077957 6.922822 6.039364 5.218164 36 37 38 39 40 36 H 0.000000 37 H 2.472587 0.000000 38 H 4.297967 2.487114 0.000000 39 H 4.958873 4.300031 2.486518 0.000000 40 H 4.296058 4.959235 4.299088 2.474782 0.000000 41 O 3.413167 4.860615 5.727105 5.461270 4.214677 42 H 4.416569 5.969618 7.897508 8.528918 7.515556 43 H 3.580522 4.670373 6.352230 7.053174 6.374875 44 H 4.768384 6.246432 7.703265 7.947278 6.836487 41 42 43 44 41 O 0.000000 42 H 3.713478 0.000000 43 H 2.644156 1.797210 0.000000 44 H 2.652233 1.798079 1.779199 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814698 3.629368 -0.697090 2 8 0 -1.188845 2.340569 -0.816452 3 6 0 -1.459366 1.473028 0.187478 4 6 0 -0.724412 0.176225 0.020855 5 6 0 -1.454570 -1.029277 0.056672 6 6 0 -0.741104 -2.233362 0.021439 7 6 0 0.646911 -2.249884 -0.033461 8 6 0 1.386888 -1.062127 -0.088685 9 6 0 0.681891 0.157518 -0.088379 10 6 0 1.465742 1.434793 -0.238122 11 8 0 1.396736 2.195898 0.879751 12 6 0 2.155916 3.415398 0.829240 13 1 0 1.985592 3.899489 1.791334 14 1 0 3.218295 3.202181 0.686070 15 1 0 1.806851 4.049337 0.009696 16 8 0 2.087873 1.747758 -1.225779 17 6 0 2.877977 -1.146243 -0.057507 18 6 0 3.558535 -1.859589 -1.055052 19 6 0 4.946084 -1.988038 -1.019563 20 6 0 5.675775 -1.415377 0.022853 21 6 0 5.007895 -0.717773 1.029634 22 6 0 3.620208 -0.584374 0.990987 23 1 0 3.106337 -0.062105 1.792392 24 1 0 5.566447 -0.281732 1.853612 25 1 0 6.757384 -1.516220 0.052272 26 1 0 5.457481 -2.531350 -1.809649 27 1 0 2.995717 -2.293965 -1.876635 28 1 0 1.176138 -3.197974 -0.017933 29 1 0 -1.292566 -3.168746 0.027266 30 6 0 -2.943537 -1.086699 0.057592 31 6 0 -3.619695 -1.853340 1.016722 32 6 0 -5.008582 -1.970940 0.982989 33 6 0 -5.742231 -1.335384 -0.018686 34 6 0 -5.078100 -0.582274 -0.988152 35 6 0 -3.691014 -0.459664 -0.950911 36 1 0 -3.177565 0.110007 -1.720839 37 1 0 -5.640924 -0.095062 -1.779935 38 1 0 -6.824400 -1.429498 -0.046613 39 1 0 -5.517752 -2.556999 1.743411 40 1 0 -3.053374 -2.339252 1.806457 41 8 0 -2.190495 1.728231 1.117602 42 1 0 -1.487433 4.187759 -1.574302 43 1 0 -2.902545 3.526491 -0.685398 44 1 0 -1.494925 4.126080 0.222704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669459 0.1351004 0.1076764 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2232.6539330446 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.46D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999951 0.007339 -0.001454 -0.006472 Ang= 1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09455250 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592402 0.000076126 0.000440039 2 8 0.001159756 -0.000409105 0.001358858 3 6 -0.003662621 -0.001257887 -0.002434481 4 6 -0.000368340 0.001474586 0.002512177 5 6 0.000095925 0.000468199 0.000422932 6 6 -0.000126551 0.000278599 0.000807473 7 6 0.000382375 -0.000071250 0.000112619 8 6 0.000184450 -0.002673394 0.000500749 9 6 0.000225885 -0.001437010 0.000166559 10 6 0.001158003 -0.000223076 -0.003521016 11 8 0.000331312 -0.000220248 0.002144292 12 6 0.000595261 0.000012851 -0.002084795 13 1 -0.000400571 0.000118924 -0.000107795 14 1 0.000281363 0.000064587 0.000427465 15 1 -0.000237618 -0.000108964 0.000053661 16 8 -0.000824666 -0.000082060 0.002176538 17 6 0.001717430 0.002880595 -0.000050883 18 6 -0.000260787 0.001053491 0.000026117 19 6 0.000037173 0.000167535 0.000153804 20 6 -0.000456388 -0.000176340 0.000413859 21 6 -0.000374397 -0.000195182 -0.000099760 22 6 0.000062954 -0.000523549 -0.001075829 23 1 0.000099793 0.000223176 -0.001244844 24 1 -0.000065177 -0.000052515 -0.000023912 25 1 -0.000023025 -0.000058589 -0.000038149 26 1 0.000058062 -0.000003926 0.000070760 27 1 0.000242303 -0.000035182 -0.000042523 28 1 -0.000065376 0.000181329 0.000291157 29 1 0.000090798 -0.000118444 0.000185487 30 6 -0.000264734 0.000547847 0.000951228 31 6 0.000207948 -0.000849579 -0.000402515 32 6 0.000086874 -0.000619973 0.000195052 33 6 0.000601038 0.000380671 -0.000249102 34 6 0.000527753 -0.000011285 -0.000588244 35 6 -0.001257934 0.000024801 -0.000429586 36 1 -0.000438762 -0.000014412 -0.000253844 37 1 -0.000048315 0.000046217 -0.000044466 38 1 0.000046042 0.000010283 -0.000027039 39 1 0.000038955 -0.000041300 0.000056486 40 1 -0.000059975 -0.000019482 0.000116960 41 8 0.001136863 0.001274417 -0.000252237 42 1 0.000039252 -0.000087021 -0.000567870 43 1 0.000173647 0.000018381 -0.000017367 44 1 -0.000053577 -0.000012840 -0.000028017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662621 RMS 0.000866709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003997045 RMS 0.000845638 Search for a local minimum. Step number 19 out of a maximum of 228 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 18 19 DE= -3.95D-05 DEPred=-4.49D-04 R= 8.80D-02 Trust test= 8.80D-02 RLast= 3.37D-01 DXMaxT set to 7.32D-01 ITU= -1 1 0 1 -1 1 1 0 1 1 0 0 0 -1 0 1 0 0 0 Eigenvalues --- 0.00220 0.00319 0.00369 0.00369 0.00460 Eigenvalues --- 0.00588 0.00930 0.01071 0.01279 0.01315 Eigenvalues --- 0.01332 0.01401 0.01562 0.01717 0.01759 Eigenvalues --- 0.01762 0.01763 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01768 0.01774 Eigenvalues --- 0.01776 0.01994 0.02517 0.03252 0.03904 Eigenvalues --- 0.06376 0.07406 0.09855 0.09898 0.10343 Eigenvalues --- 0.10369 0.15185 0.15582 0.15934 0.15979 Eigenvalues --- 0.15987 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16034 0.16051 0.16102 0.16358 0.18832 Eigenvalues --- 0.21524 0.21987 0.22001 0.22004 0.22142 Eigenvalues --- 0.22625 0.22965 0.23222 0.23513 0.24119 Eigenvalues --- 0.24569 0.24833 0.25021 0.25221 0.25289 Eigenvalues --- 0.25665 0.26338 0.27269 0.28015 0.28587 Eigenvalues --- 0.29276 0.31710 0.32336 0.33041 0.34728 Eigenvalues --- 0.34763 0.34793 0.34808 0.34810 0.34811 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34838 0.35063 0.35172 0.36968 0.38214 Eigenvalues --- 0.38246 0.38473 0.38609 0.39263 0.41104 Eigenvalues --- 0.41245 0.41587 0.41612 0.41760 0.41776 Eigenvalues --- 0.41780 0.41791 0.41818 0.41932 0.43204 Eigenvalues --- 0.48200 0.53435 0.71131 0.74238 0.87981 Eigenvalues --- 1.69035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 RFO step: Lambda=-8.56684019D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76904 0.23096 Iteration 1 RMS(Cart)= 0.08414767 RMS(Int)= 0.00241730 Iteration 2 RMS(Cart)= 0.00467076 RMS(Int)= 0.00003399 Iteration 3 RMS(Cart)= 0.00001443 RMS(Int)= 0.00003331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71683 0.00019 0.00027 0.00038 0.00064 2.71748 R2 2.06006 0.00005 0.00014 -0.00040 -0.00026 2.05981 R3 2.06502 0.00017 0.00013 -0.00001 0.00012 2.06514 R4 2.06577 0.00005 0.00012 -0.00015 -0.00003 2.06574 R5 2.55895 -0.00115 -0.00118 0.00397 0.00279 2.56174 R6 2.83435 0.00149 0.00182 0.00372 0.00554 2.83989 R7 2.28712 -0.00038 -0.00020 0.00129 0.00109 2.28821 R8 2.66421 -0.00034 0.00145 -0.00207 -0.00062 2.66360 R9 2.66577 -0.00400 -0.00010 -0.00298 -0.00308 2.66269 R10 2.64568 0.00149 0.00003 0.00379 0.00382 2.64950 R11 2.81583 -0.00020 0.00078 -0.00243 -0.00165 2.81418 R12 2.62520 0.00076 -0.00035 0.00205 0.00170 2.62690 R13 2.05197 0.00018 0.00014 -0.00007 0.00007 2.05204 R14 2.64655 0.00073 -0.00079 0.00337 0.00257 2.64912 R15 2.05207 0.00028 0.00031 -0.00046 -0.00015 2.05192 R16 2.66214 -0.00161 -0.00063 -0.00043 -0.00106 2.66108 R17 2.82284 -0.00194 -0.00073 0.00056 -0.00017 2.82267 R18 2.84608 -0.00040 0.00226 -0.00783 -0.00557 2.84051 R19 2.55894 -0.00029 0.00094 0.00188 0.00282 2.56176 R20 2.28372 0.00053 -0.00143 0.00649 0.00506 2.28879 R21 2.71627 0.00064 0.00045 0.00024 0.00070 2.71697 R22 2.06056 0.00000 0.00004 -0.00005 -0.00001 2.06056 R23 2.06544 0.00007 0.00025 -0.00074 -0.00049 2.06494 R24 2.06610 -0.00013 0.00015 -0.00062 -0.00048 2.06563 R25 2.65042 0.00049 -0.00038 0.00286 0.00249 2.65290 R26 2.64962 0.00046 0.00034 0.00046 0.00080 2.65042 R27 2.63415 0.00051 0.00005 0.00178 0.00184 2.63599 R28 2.05316 0.00013 0.00004 0.00004 0.00007 2.05323 R29 2.63684 0.00092 0.00015 0.00194 0.00209 2.63893 R30 2.05360 0.00004 0.00001 0.00011 0.00012 2.05372 R31 2.63637 0.00063 0.00012 0.00139 0.00151 2.63788 R32 2.05356 -0.00000 0.00003 0.00003 0.00006 2.05362 R33 2.63545 0.00045 0.00018 0.00126 0.00144 2.63689 R34 2.05368 0.00009 -0.00001 0.00030 0.00029 2.05397 R35 2.05196 0.00072 0.00025 0.00110 0.00134 2.05331 R36 2.64889 0.00086 -0.00017 0.00313 0.00296 2.65185 R37 2.65167 0.00025 -0.00027 0.00301 0.00274 2.65441 R38 2.63478 0.00044 0.00015 0.00131 0.00146 2.63624 R39 2.05321 0.00010 0.00005 0.00009 0.00015 2.05336 R40 2.63583 0.00087 0.00030 0.00096 0.00127 2.63710 R41 2.05360 0.00007 0.00002 0.00015 0.00017 2.05377 R42 2.63758 0.00050 0.00008 0.00174 0.00182 2.63940 R43 2.05340 0.00005 0.00002 0.00011 0.00013 2.05354 R44 2.63237 0.00097 0.00036 0.00063 0.00099 2.63336 R45 2.05370 0.00005 0.00003 0.00003 0.00007 2.05376 R46 2.05359 0.00031 0.00016 0.00000 0.00016 2.05375 A1 1.83556 0.00092 0.00120 0.00135 0.00255 1.83811 A2 1.92821 -0.00024 0.00064 -0.00429 -0.00365 1.92456 A3 1.92820 -0.00010 0.00027 -0.00179 -0.00152 1.92668 A4 1.93444 -0.00026 -0.00041 0.00040 -0.00001 1.93444 A5 1.93532 -0.00027 -0.00072 0.00151 0.00080 1.93612 A6 1.90179 -0.00003 -0.00091 0.00264 0.00173 1.90352 A7 2.01064 -0.00064 0.00124 -0.00930 -0.00806 2.00257 A8 1.95376 -0.00130 -0.00076 0.00459 0.00364 1.95739 A9 2.15958 0.00009 -0.00053 -0.00648 -0.00721 2.15237 A10 2.16965 0.00123 0.00133 0.00252 0.00365 2.17330 A11 2.07453 0.00226 0.00310 0.00149 0.00458 2.07910 A12 2.10431 -0.00286 -0.00162 -0.00584 -0.00747 2.09685 A13 2.10241 0.00061 -0.00132 0.00375 0.00246 2.10487 A14 2.06102 -0.00013 0.00067 -0.00323 -0.00255 2.05847 A15 2.15374 -0.00271 0.00099 -0.00516 -0.00417 2.14956 A16 2.06701 0.00285 -0.00162 0.00847 0.00684 2.07385 A17 2.11811 -0.00080 0.00013 -0.00042 -0.00031 2.11780 A18 2.07364 0.00051 0.00001 0.00091 0.00093 2.07456 A19 2.09139 0.00029 -0.00013 -0.00059 -0.00072 2.09067 A20 2.11693 -0.00092 -0.00102 0.00197 0.00095 2.11788 A21 2.09066 0.00055 0.00073 -0.00136 -0.00062 2.09005 A22 2.07547 0.00038 0.00032 -0.00072 -0.00038 2.07509 A23 2.05989 0.00053 0.00151 -0.00400 -0.00246 2.05743 A24 2.07012 0.00351 0.00211 -0.00054 0.00161 2.07174 A25 2.15111 -0.00399 -0.00327 0.00404 0.00081 2.15192 A26 2.10644 0.00072 -0.00000 0.00214 0.00209 2.10853 A27 2.11216 -0.00211 0.00118 -0.01361 -0.01249 2.09966 A28 2.06435 0.00139 -0.00119 0.01107 0.00980 2.07415 A29 1.94773 -0.00080 -0.00180 -0.00037 -0.00217 1.94556 A30 2.17586 -0.00053 0.00266 -0.00260 0.00007 2.17593 A31 2.15958 0.00133 -0.00091 0.00303 0.00212 2.16170 A32 2.00527 0.00048 0.00056 -0.00153 -0.00097 2.00430 A33 1.83708 0.00080 0.00191 -0.00183 0.00008 1.83716 A34 1.93101 -0.00104 0.00001 -0.00547 -0.00545 1.92556 A35 1.92799 0.00040 0.00028 0.00134 0.00162 1.92961 A36 1.93265 -0.00000 -0.00051 0.00134 0.00083 1.93349 A37 1.93274 -0.00016 -0.00085 0.00272 0.00187 1.93461 A38 1.90207 0.00000 -0.00078 0.00176 0.00098 1.90305 A39 2.09226 0.00218 0.00218 -0.00184 0.00034 2.09260 A40 2.11935 -0.00293 -0.00312 0.00279 -0.00034 2.11901 A41 2.07010 0.00077 0.00107 -0.00150 -0.00043 2.06966 A42 2.10804 -0.00063 -0.00089 0.00110 0.00022 2.10826 A43 2.08267 0.00013 -0.00025 0.00114 0.00089 2.08357 A44 2.09215 0.00051 0.00119 -0.00229 -0.00110 2.09105 A45 2.09642 0.00013 0.00023 -0.00034 -0.00010 2.09631 A46 2.08978 -0.00010 0.00012 -0.00062 -0.00050 2.08928 A47 2.09698 -0.00003 -0.00036 0.00096 0.00060 2.09758 A48 2.08746 0.00015 0.00048 -0.00097 -0.00049 2.08697 A49 2.09744 0.00000 -0.00025 0.00090 0.00066 2.09809 A50 2.09827 -0.00015 -0.00023 0.00006 -0.00017 2.09811 A51 2.09923 -0.00015 -0.00049 0.00101 0.00052 2.09975 A52 2.09640 0.00008 0.00005 -0.00004 0.00002 2.09642 A53 2.08752 0.00007 0.00044 -0.00100 -0.00056 2.08697 A54 2.10496 -0.00026 -0.00037 0.00064 0.00028 2.10524 A55 2.08762 -0.00035 -0.00069 0.00091 0.00022 2.08785 A56 2.09029 0.00062 0.00111 -0.00169 -0.00057 2.08972 A57 2.09846 0.00088 0.00082 -0.00099 -0.00016 2.09830 A58 2.11138 -0.00100 -0.00129 0.00405 0.00277 2.11415 A59 2.07056 0.00017 0.00078 -0.00277 -0.00199 2.06857 A60 2.10608 -0.00004 -0.00042 0.00165 0.00123 2.10731 A61 2.08348 -0.00004 -0.00013 0.00031 0.00018 2.08366 A62 2.09334 0.00008 0.00059 -0.00205 -0.00147 2.09187 A63 2.09774 -0.00003 0.00000 -0.00017 -0.00016 2.09758 A64 2.08896 -0.00001 -0.00000 0.00015 0.00014 2.08911 A65 2.09647 0.00004 -0.00000 0.00002 0.00002 2.09650 A66 2.08793 -0.00002 0.00009 -0.00028 -0.00019 2.08774 A67 2.09766 0.00002 -0.00003 0.00006 0.00003 2.09769 A68 2.09759 0.00000 -0.00006 0.00023 0.00017 2.09776 A69 2.09755 0.00006 -0.00001 0.00029 0.00028 2.09783 A70 2.09616 0.00003 0.00014 -0.00043 -0.00029 2.09587 A71 2.08945 -0.00009 -0.00013 0.00013 0.00001 2.08945 A72 2.10635 -0.00014 -0.00043 0.00134 0.00091 2.10726 A73 2.08492 -0.00010 -0.00003 -0.00015 -0.00017 2.08475 A74 2.09171 0.00024 0.00049 -0.00131 -0.00081 2.09090 D1 3.13727 0.00005 0.00040 0.00320 0.00360 3.14087 D2 -1.05770 0.00015 0.00096 0.00221 0.00317 -1.05453 D3 1.04801 -0.00012 0.00041 0.00154 0.00196 1.04997 D4 -3.09851 -0.00012 0.00450 0.02676 0.03134 -3.06716 D5 0.02272 0.00095 0.00755 0.06029 0.06776 0.09048 D6 -2.21788 0.00008 -0.02404 0.02806 0.00405 -2.21383 D7 0.99016 -0.00003 -0.02706 0.03806 0.01104 1.00121 D8 0.94421 -0.00099 -0.02710 -0.00558 -0.03273 0.91148 D9 -2.13093 -0.00109 -0.03012 0.00442 -0.02574 -2.15667 D10 -3.04234 -0.00010 -0.00395 0.01008 0.00621 -3.03612 D11 0.15738 -0.00045 -0.00478 0.00837 0.00365 0.16103 D12 0.03288 -0.00013 -0.00094 -0.00028 -0.00120 0.03168 D13 -3.05059 -0.00048 -0.00178 -0.00200 -0.00376 -3.05435 D14 3.01210 0.00045 0.00322 -0.00783 -0.00460 3.00750 D15 -0.15335 0.00021 0.00263 -0.02795 -0.02520 -0.17855 D16 -0.06198 0.00028 0.00002 0.00242 0.00243 -0.05955 D17 3.05576 0.00004 -0.00057 -0.01769 -0.01817 3.03759 D18 0.01130 0.00007 0.00171 -0.00450 -0.00279 0.00851 D19 -3.11931 -0.00001 -0.00048 0.00525 0.00475 -3.11456 D20 3.09771 0.00021 0.00258 -0.00331 -0.00070 3.09701 D21 -0.03290 0.00014 0.00039 0.00643 0.00684 -0.02606 D22 -2.25819 -0.00014 -0.01020 -0.02147 -0.03164 -2.28984 D23 0.96470 -0.00089 -0.01565 -0.02555 -0.04119 0.92351 D24 0.94171 -0.00040 -0.01110 -0.02283 -0.03393 0.90778 D25 -2.11858 -0.00114 -0.01655 -0.02690 -0.04348 -2.16205 D26 -0.02753 -0.00013 -0.00155 0.00715 0.00557 -0.02196 D27 3.09706 0.00030 0.00241 0.00007 0.00246 3.09952 D28 3.10296 -0.00006 0.00067 -0.00269 -0.00203 3.10094 D29 -0.05562 0.00038 0.00463 -0.00977 -0.00514 -0.06076 D30 -0.00105 0.00033 0.00054 -0.00464 -0.00406 -0.00511 D31 3.07396 0.00087 0.00793 -0.01266 -0.00474 3.06922 D32 -3.12579 -0.00010 -0.00338 0.00239 -0.00098 -3.12677 D33 -0.05078 0.00044 0.00401 -0.00563 -0.00165 -0.05243 D34 0.04524 -0.00037 0.00025 -0.00015 0.00009 0.04533 D35 -3.07313 -0.00009 0.00079 0.01975 0.02069 -3.05245 D36 -3.02645 -0.00126 -0.00763 0.00847 0.00077 -3.02568 D37 0.13836 -0.00098 -0.00709 0.02837 0.02137 0.15973 D38 1.03983 -0.00117 0.01300 -0.03821 -0.02522 1.01461 D39 -2.04248 -0.00171 0.00991 -0.02703 -0.01714 -2.05962 D40 -2.17205 -0.00039 0.02091 -0.04701 -0.02607 -2.19812 D41 1.02883 -0.00093 0.01782 -0.03583 -0.01798 1.01084 D42 1.16869 -0.00053 0.01054 -0.02660 -0.01607 1.15262 D43 -1.97922 -0.00111 0.00655 -0.01624 -0.00970 -1.98892 D44 -1.99620 -0.00077 0.00998 -0.04635 -0.03636 -2.03256 D45 1.13907 -0.00135 0.00599 -0.03600 -0.02999 1.10908 D46 3.10925 0.00096 0.01182 0.12227 0.13407 -3.03986 D47 -0.02608 0.00154 0.01571 0.11205 0.12777 0.10169 D48 3.13566 0.00025 0.00069 0.00734 0.00803 -3.13949 D49 -1.05906 0.00018 0.00122 0.00497 0.00620 -1.05287 D50 1.04870 -0.00024 0.00044 0.00447 0.00490 1.05360 D51 -3.10379 0.00005 -0.00064 0.00795 0.00733 -3.09646 D52 0.06501 -0.00023 -0.00319 0.00973 0.00656 0.07157 D53 -0.01982 0.00045 0.00225 -0.00277 -0.00052 -0.02034 D54 -3.13420 0.00016 -0.00029 -0.00099 -0.00129 -3.13549 D55 3.09796 0.00023 0.00152 -0.00801 -0.00647 3.09149 D56 -0.01699 -0.00016 -0.00116 -0.00226 -0.00341 -0.02040 D57 0.01492 -0.00035 -0.00157 0.00305 0.00148 0.01640 D58 -3.10003 -0.00074 -0.00424 0.00879 0.00454 -3.09548 D59 0.01096 -0.00022 -0.00116 0.00057 -0.00059 0.01037 D60 -3.12500 -0.00023 -0.00145 0.00029 -0.00116 -3.12616 D61 3.12519 0.00006 0.00138 -0.00117 0.00022 3.12541 D62 -0.01077 0.00005 0.00109 -0.00145 -0.00036 -0.01113 D63 0.00313 -0.00012 -0.00065 0.00141 0.00075 0.00389 D64 3.13996 0.00006 0.00017 -0.00050 -0.00033 3.13963 D65 3.13907 -0.00011 -0.00036 0.00168 0.00132 3.14040 D66 -0.00729 0.00007 0.00047 -0.00023 0.00024 -0.00704 D67 -0.00798 0.00021 0.00133 -0.00112 0.00020 -0.00778 D68 3.12492 0.00027 0.00154 -0.00356 -0.00202 3.12290 D69 3.13838 0.00003 0.00050 0.00078 0.00128 3.13966 D70 -0.01191 0.00009 0.00072 -0.00165 -0.00094 -0.01284 D71 -0.00118 0.00004 -0.00020 -0.00114 -0.00134 -0.00252 D72 3.11372 0.00041 0.00247 -0.00686 -0.00439 3.10933 D73 -3.13413 -0.00002 -0.00041 0.00128 0.00087 -3.13327 D74 -0.01922 0.00035 0.00225 -0.00444 -0.00219 -0.02141 D75 -3.08169 -0.00032 -0.00320 -0.00063 -0.00380 -3.08549 D76 0.08579 -0.00043 -0.00499 0.00373 -0.00124 0.08455 D77 -0.01952 0.00035 0.00206 0.00367 0.00571 -0.01381 D78 -3.13523 0.00024 0.00027 0.00802 0.00828 -3.12695 D79 3.07587 0.00048 0.00404 -0.00096 0.00310 3.07897 D80 -0.04394 0.00027 0.00125 0.00522 0.00648 -0.03746 D81 0.01431 -0.00028 -0.00133 -0.00504 -0.00637 0.00794 D82 -3.10550 -0.00049 -0.00412 0.00113 -0.00298 -3.10848 D83 0.01187 -0.00016 -0.00122 0.00024 -0.00098 0.01089 D84 -3.12537 -0.00014 -0.00105 -0.00015 -0.00121 -3.12658 D85 3.12743 -0.00005 0.00057 -0.00410 -0.00353 3.12390 D86 -0.00981 -0.00003 0.00073 -0.00450 -0.00376 -0.01357 D87 0.00136 -0.00012 -0.00039 -0.00281 -0.00320 -0.00184 D88 3.13843 0.00004 0.00045 -0.00081 -0.00036 3.13807 D89 3.13858 -0.00013 -0.00055 -0.00241 -0.00297 3.13562 D90 -0.00753 0.00003 0.00028 -0.00041 -0.00013 -0.00766 D91 -0.00655 0.00018 0.00111 0.00145 0.00256 -0.00399 D92 3.12698 0.00020 0.00144 0.00096 0.00240 3.12938 D93 3.13957 0.00003 0.00027 -0.00055 -0.00028 3.13928 D94 -0.01009 0.00004 0.00060 -0.00104 -0.00044 -0.01053 D95 -0.00142 0.00002 -0.00024 0.00251 0.00228 0.00086 D96 3.11831 0.00022 0.00256 -0.00367 -0.00111 3.11720 D97 -3.13498 -0.00000 -0.00056 0.00300 0.00244 -3.13254 D98 -0.01525 0.00020 0.00223 -0.00318 -0.00095 -0.01620 Item Value Threshold Converged? Maximum Force 0.003997 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.508917 0.001800 NO RMS Displacement 0.085874 0.001200 NO Predicted change in Energy=-4.519745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500020 0.901357 0.115683 2 8 0 0.610012 0.971751 1.547767 3 6 0 1.217165 -0.094972 2.123229 4 6 0 1.209713 -0.009876 3.623602 5 6 0 2.426238 -0.137353 4.323993 6 6 0 2.376294 -0.183851 5.724385 7 6 0 1.167387 -0.117231 6.407374 8 6 0 -0.048834 0.025330 5.724967 9 6 0 -0.009929 0.105886 4.319629 10 6 0 -1.286536 0.375164 3.573191 11 8 0 -1.621280 -0.665185 2.771104 12 6 0 -2.759598 -0.432858 1.924106 13 1 0 -2.888910 -1.355525 1.357594 14 1 0 -3.645312 -0.221430 2.528134 15 1 0 -2.574342 0.411568 1.255186 16 8 0 -1.940138 1.390262 3.669754 17 6 0 -1.319408 -0.003577 6.509779 18 6 0 -1.526478 0.926666 7.540593 19 6 0 -2.682216 0.882995 8.320414 20 6 0 -3.645990 -0.100965 8.090050 21 6 0 -3.442415 -1.041387 7.078756 22 6 0 -2.288392 -0.994727 6.295721 23 1 0 -2.125114 -1.749264 5.531106 24 1 0 -4.178566 -1.821567 6.903306 25 1 0 -4.546152 -0.137643 8.697783 26 1 0 -2.831112 1.620728 9.104423 27 1 0 -0.786885 1.703475 7.714086 28 1 0 1.155368 -0.194980 7.490349 29 1 0 3.306484 -0.256237 6.279969 30 6 0 3.755081 -0.155057 3.651993 31 6 0 4.692240 -1.151237 3.966016 32 6 0 5.964108 -1.139837 3.392991 33 6 0 6.324953 -0.124664 2.506081 34 6 0 5.404683 0.878524 2.193801 35 6 0 4.131847 0.863251 2.760847 36 1 0 3.428641 1.659403 2.531130 37 1 0 5.681539 1.679021 1.512848 38 1 0 7.316781 -0.113873 2.062186 39 1 0 6.671855 -1.927557 3.637423 40 1 0 4.411187 -1.953251 4.643116 41 8 0 1.719153 -0.996435 1.489526 42 1 0 -0.004056 1.821475 -0.179942 43 1 0 1.492430 0.838927 -0.337634 44 1 0 -0.082855 0.024755 -0.178915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438026 0.000000 3 C 2.353127 1.355614 0.000000 4 C 3.693170 2.373251 1.502803 0.000000 5 C 4.743322 3.498030 2.511377 1.409514 0.000000 6 C 6.012954 4.679669 3.784151 2.409246 1.402054 7 C 6.408454 5.011220 4.284492 2.786163 2.434253 8 C 5.703747 4.333450 3.819652 2.449676 2.848714 9 C 4.308826 2.969388 2.523941 1.409035 2.448283 10 C 3.927216 2.838160 2.931201 2.526273 3.822443 11 O 3.742357 3.025686 2.966759 3.028317 4.367204 12 C 3.959247 3.669990 3.996056 4.338505 5.721859 13 H 4.256842 4.206522 4.362916 4.872809 6.207596 14 H 4.925885 4.526873 4.880945 4.981573 6.332131 15 H 3.315127 3.246463 3.922450 4.483981 5.892766 16 O 4.338758 3.343837 3.816572 3.447328 4.671923 17 C 6.709224 5.412530 5.067976 3.837513 4.338827 18 C 7.696534 6.362435 6.157853 4.868949 5.206017 19 C 8.800261 7.530962 7.386928 6.164769 6.565729 20 C 9.043482 7.878180 7.697614 6.598128 7.145380 21 C 8.234163 7.146098 6.867652 5.885949 6.545768 22 C 7.040117 5.900071 5.523421 4.510752 5.181750 23 H 6.576012 5.545432 5.051845 4.217239 4.976965 24 H 8.681895 7.708105 7.412434 6.562943 7.287857 25 H 10.009786 8.884790 8.743135 7.674217 8.230690 26 H 9.613085 8.328599 8.250410 7.001895 7.320048 27 H 7.748242 6.364764 6.205507 4.863541 5.020512 28 H 7.484460 6.080539 5.368408 3.871557 3.412367 29 H 6.871294 5.583247 4.655078 3.393144 2.148211 30 C 4.921069 3.948281 2.963401 2.549663 1.489201 31 C 6.050861 5.198037 4.072801 3.680754 2.508162 32 C 6.690551 6.044005 5.023694 4.892266 3.793186 33 C 6.379386 5.897545 5.122202 5.237148 4.301737 34 C 5.326801 4.838897 4.299765 4.520106 3.800113 35 C 4.493163 3.726480 3.133707 3.169474 2.520661 36 H 3.871155 3.063419 2.852164 2.983895 2.729011 37 H 5.422635 5.120726 4.842546 5.225408 4.668911 38 H 7.161550 6.813513 6.099951 6.304373 5.388296 39 H 7.648330 7.036945 5.950193 5.789015 4.658484 40 H 6.629002 5.708393 4.472674 3.881437 2.709124 41 O 2.641088 2.259943 1.210871 2.405641 3.045027 42 H 1.090002 2.020913 3.235544 4.392497 5.479850 43 H 1.092827 2.085915 2.646466 4.061008 4.853441 44 H 1.093143 2.087653 2.646555 4.016350 5.157325 6 7 8 9 10 6 C 0.000000 7 C 1.390097 0.000000 8 C 2.434133 1.401855 0.000000 9 C 2.784124 2.407184 1.408182 0.000000 10 C 4.284444 3.781109 2.506877 1.503133 0.000000 11 O 4.993411 4.615125 3.416827 2.364093 1.355627 12 C 6.393865 5.968293 4.690919 3.686388 2.354207 13 H 6.940032 6.594482 5.389502 4.381541 3.236008 14 H 6.817416 6.182348 4.818224 4.066030 2.647997 15 H 6.696048 6.389461 5.148428 4.007552 2.651964 16 O 5.032983 4.407245 3.108692 2.407834 1.211174 17 C 3.782532 2.491496 1.493695 2.554109 2.961094 18 C 4.445615 3.103355 2.508453 3.653520 4.012731 19 C 5.784985 4.413572 3.795608 4.873531 4.974128 20 C 6.470791 5.099044 4.306866 5.242118 5.118177 21 C 6.035484 4.749220 3.806182 4.550932 4.352404 22 C 4.768987 3.567194 2.526242 3.210558 3.208190 23 H 4.769753 3.777821 2.738193 3.063212 3.008295 24 H 6.858437 5.632931 4.674847 5.269535 4.927385 25 H 7.534155 6.155559 5.393521 6.309109 6.095040 26 H 6.465156 5.126653 4.659087 5.757437 5.876366 27 H 4.186479 2.973490 2.705085 3.831226 4.377337 28 H 2.146955 1.085829 2.148305 3.391446 4.651032 29 H 1.085895 2.147392 3.412545 3.869452 5.368533 30 C 2.489315 3.780174 4.335842 3.832639 5.070034 31 C 3.064524 4.410668 5.191917 4.880143 6.183040 32 C 4.384257 5.756801 6.553716 6.172487 7.409422 33 C 5.094398 6.466888 7.142050 6.593393 7.702164 34 C 4.771247 6.058086 6.552703 5.868060 6.850438 35 C 3.600131 4.800680 5.192899 4.489733 5.500637 36 H 3.834304 4.826486 4.996360 4.175632 4.996805 37 H 5.668507 6.896411 7.301631 6.538010 7.382352 38 H 6.150204 7.529656 8.227249 7.669747 8.748678 39 H 5.084070 6.422545 7.303373 7.017587 8.285086 40 H 2.905290 4.123811 4.997697 4.887838 6.247424 41 O 4.361898 5.026199 4.701993 3.494899 3.906036 42 H 6.674464 6.965888 6.172203 4.815539 4.221679 43 H 6.210907 6.820193 6.308135 4.948185 4.819988 44 H 6.398427 6.705406 5.903980 4.499867 3.956000 11 12 13 14 15 11 O 0.000000 12 C 1.437758 0.000000 13 H 2.020263 1.090400 0.000000 14 H 2.086302 1.092721 1.796796 0.000000 15 H 2.089434 1.093082 1.797792 1.779904 0.000000 16 O 2.265857 2.653784 3.712896 2.609304 2.681455 17 C 3.808746 4.825643 5.553026 4.616361 5.418298 18 C 5.029016 5.908792 6.730088 5.561684 6.392941 19 C 5.858096 6.530713 7.316731 5.974765 7.081761 20 C 5.719176 6.238165 6.890068 5.563220 6.937325 21 C 4.691900 5.235166 5.756452 4.628354 6.064536 22 C 3.602299 4.432691 4.987573 4.078471 5.240842 23 H 3.007771 3.891779 4.261058 3.696366 4.811912 24 H 4.995199 5.360449 5.712733 4.689022 6.281853 25 H 6.630135 7.011535 7.622864 6.235632 7.718932 26 H 6.841055 7.468553 8.299083 6.877794 7.945976 27 H 5.544352 6.479150 7.360773 6.226553 6.825058 28 H 5.495648 6.809303 7.437320 6.904405 7.290810 29 H 6.063187 7.470080 7.988811 7.899680 7.763925 30 C 5.471878 6.745651 7.130778 7.485537 6.791711 31 C 6.443959 7.759856 8.019939 8.511569 7.911648 32 C 7.625625 8.874711 9.086544 9.691872 8.937684 33 C 7.969004 9.108389 9.366392 9.970758 9.002763 34 C 7.216680 8.273327 8.629825 9.122723 8.047601 35 C 5.952705 7.062014 7.495539 7.855882 6.887961 36 H 5.564441 6.560513 7.097776 7.319723 6.262662 37 H 7.772367 8.711025 9.093138 9.572495 8.356578 38 H 8.983065 10.082373 10.305061 10.972518 9.937890 39 H 8.433279 9.701644 9.845459 10.515955 9.830500 40 H 6.446255 7.818233 8.027661 8.507616 8.115914 41 O 3.593142 4.534942 4.623916 5.518770 4.524544 42 H 4.184205 4.135462 4.558479 4.976533 3.264017 43 H 4.649925 4.981229 5.185128 5.977739 4.388433 44 H 3.397850 3.434685 3.484247 4.481051 2.900652 16 17 18 19 20 16 O 0.000000 17 C 3.223947 0.000000 18 C 3.920386 1.403855 0.000000 19 C 4.736733 2.433446 1.394905 0.000000 20 C 4.967162 2.814200 2.418730 1.396461 0.000000 21 C 4.448713 2.430626 2.785200 2.413060 1.395905 22 C 3.564429 1.402544 2.412876 2.789323 2.421053 23 H 3.654514 2.157402 3.399559 3.875485 3.402667 24 H 5.077623 3.410972 3.872013 3.400281 2.156958 25 H 5.865737 3.900925 3.404449 2.158324 1.086728 26 H 5.512039 3.414059 2.151595 1.086780 2.158056 27 H 4.217193 2.155914 1.086523 2.152465 3.401740 28 H 5.166439 2.668833 2.907389 4.071620 4.839578 29 H 6.086971 4.638482 5.132831 6.428514 7.185916 30 C 5.901173 5.825832 6.647270 8.019383 8.629896 31 C 7.108827 6.627802 7.467780 8.802357 9.361453 32 C 8.303920 8.003440 8.808059 10.155307 10.746887 33 C 8.482975 8.630209 9.385978 10.768052 11.428078 34 C 7.509108 8.038605 8.753942 10.145608 10.846189 35 C 6.162211 6.672485 7.407201 8.794352 9.477597 36 H 5.494787 6.413978 7.084125 8.453473 9.167926 37 H 7.926259 8.764343 9.426307 10.813372 11.551221 38 H 9.515106 9.714783 10.454611 11.838037 12.510701 39 H 9.229051 8.707032 9.518087 10.831817 11.385088 40 H 7.243331 6.334459 7.207299 8.478395 8.957143 41 O 4.882636 5.951601 7.130768 8.340584 8.552984 42 H 4.330649 7.057856 7.919919 8.961548 9.238626 43 H 5.305248 7.450054 8.437296 9.612045 9.915271 44 H 4.486242 6.802095 7.904954 8.929270 9.004860 21 22 23 24 25 21 C 0.000000 22 C 1.395382 0.000000 23 H 2.152114 1.086564 0.000000 24 H 1.086914 2.150716 2.470794 0.000000 25 H 2.157831 3.406167 4.299603 2.488145 0.000000 26 H 3.400570 3.876076 4.962245 4.302319 2.489696 27 H 3.871660 3.398026 4.298566 4.958507 4.299938 28 H 4.693125 3.731785 4.125045 5.607250 5.828251 29 H 6.841210 5.643425 5.682620 7.672338 8.217285 30 C 8.020737 6.649654 6.375676 8.734474 9.714461 31 C 8.710559 7.360791 7.020218 9.368469 10.429040 32 C 10.103327 8.749323 8.389186 10.754575 11.815700 33 C 10.823641 9.450296 9.121060 11.512557 12.510726 34 C 10.286884 8.917299 8.645271 11.014017 11.931198 35 C 8.924204 7.560878 7.324556 9.665980 10.562038 36 H 8.671019 7.341731 7.173775 9.439421 10.239839 37 H 11.028440 9.671846 9.425675 11.769996 12.630487 38 H 11.907416 10.533664 10.191040 12.589506 13.592678 39 H 10.720379 9.392696 9.000249 11.331763 12.436024 40 H 8.273023 6.966651 6.599497 8.883110 9.998534 41 O 7.608107 6.257789 5.628455 8.048164 9.589084 42 H 8.526839 7.421819 7.061525 8.992813 10.162813 43 H 9.104456 7.852280 7.363930 9.574426 10.911321 44 H 8.068277 6.915536 6.318410 8.386990 9.936959 26 27 28 29 30 26 H 0.000000 27 H 2.473611 0.000000 28 H 4.668411 2.725167 0.000000 29 H 7.012177 4.759499 2.469022 0.000000 30 C 8.732717 6.370572 4.636063 2.667908 0.000000 31 C 9.523017 7.226218 5.083780 2.841782 1.403301 32 C 10.844218 8.504833 6.387885 4.022233 2.432421 33 C 11.420072 9.002425 7.181399 4.834325 2.813944 34 C 10.776637 8.336042 6.874774 4.731479 2.432242 35 C 9.449737 7.030965 5.687483 3.784005 1.404651 36 H 9.077125 6.680990 5.761975 4.211697 2.157582 37 H 11.406167 8.960829 7.728429 5.666706 3.413360 38 H 12.473239 10.045702 8.211854 5.821722 3.900627 39 H 11.523229 9.243180 6.948272 4.593700 3.413142 40 H 9.226456 7.058502 4.668898 2.603750 2.155528 41 O 9.248844 7.232903 6.080301 5.100574 3.086937 42 H 9.707316 7.933626 8.015218 7.550299 5.720272 43 H 10.414254 8.412664 7.903158 6.948586 4.693050 44 H 9.812259 8.100199 7.771686 7.299572 5.425674 31 32 33 34 35 31 C 0.000000 32 C 1.395039 0.000000 33 C 2.418887 1.395491 0.000000 34 C 2.787158 2.413461 1.396711 0.000000 35 C 2.413428 2.787319 2.418801 1.393516 0.000000 36 H 3.399305 3.873905 3.401786 2.151349 1.086796 37 H 3.873900 3.400109 2.157260 1.086803 2.150472 38 H 3.404248 2.157167 1.086684 2.158308 3.403925 39 H 2.151632 1.086810 2.156549 3.400568 3.874099 40 H 1.086592 2.153141 3.401933 3.873645 3.399066 41 O 3.872494 4.654394 4.796536 4.194592 3.300876 42 H 6.934059 7.560039 7.145525 5.981493 5.164506 43 H 5.720222 6.150527 5.689332 4.659984 4.070344 44 H 6.431558 7.119027 6.949210 6.039186 5.206629 36 37 38 39 40 36 H 0.000000 37 H 2.472414 0.000000 38 H 4.299076 2.488023 0.000000 39 H 4.960706 4.301390 2.487319 0.000000 40 H 4.298506 4.960421 4.299650 2.474408 0.000000 41 O 3.325773 4.781120 5.695638 5.478111 4.255311 42 H 4.377167 5.933955 7.897301 8.555425 7.550153 43 H 3.556952 4.656037 6.371031 7.090907 6.412743 44 H 4.727263 6.231123 7.732811 8.000129 6.881926 41 42 43 44 41 O 0.000000 42 H 3.700972 0.000000 43 H 2.599707 1.797146 0.000000 44 H 2.659654 1.798447 1.780334 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792125 3.626039 -0.627404 2 8 0 -1.189780 2.331015 -0.794776 3 6 0 -1.450014 1.451064 0.203048 4 6 0 -0.711699 0.154690 0.022151 5 6 0 -1.434030 -1.055412 0.047045 6 6 0 -0.708604 -2.254498 0.005747 7 6 0 0.680459 -2.257718 -0.047743 8 6 0 1.411433 -1.062233 -0.088844 9 6 0 0.693570 0.149205 -0.080659 10 6 0 1.447316 1.439757 -0.241122 11 8 0 1.338702 2.218472 0.863202 12 6 0 1.922336 3.526610 0.739536 13 1 0 1.750250 4.009816 1.701758 14 1 0 2.992118 3.446845 0.531584 15 1 0 1.442907 4.086056 -0.067927 16 8 0 2.075016 1.752875 -1.228489 17 6 0 2.903022 -1.131771 -0.050756 18 6 0 3.595130 -1.855597 -1.034561 19 6 0 4.983864 -1.977653 -0.986832 20 6 0 5.703634 -1.387315 0.054099 21 6 0 5.023990 -0.679600 1.046960 22 6 0 3.635216 -0.553676 0.996539 23 1 0 3.112755 -0.026567 1.790145 24 1 0 5.573733 -0.231389 1.870532 25 1 0 6.785417 -1.482903 0.093906 26 1 0 5.503051 -2.529957 -1.765611 27 1 0 3.041394 -2.304038 -1.854810 28 1 0 1.217818 -3.201221 -0.039274 29 1 0 -1.250908 -3.195253 -0.001513 30 6 0 -2.921995 -1.116070 0.045434 31 6 0 -3.597087 -1.922816 0.974231 32 6 0 -4.986794 -2.039740 0.939924 33 6 0 -5.724092 -1.362114 -0.031987 34 6 0 -5.062831 -0.564525 -0.968676 35 6 0 -3.675228 -0.442231 -0.930079 36 1 0 -3.165312 0.161813 -1.675895 37 1 0 -5.628540 -0.042499 -1.735881 38 1 0 -6.806353 -1.455723 -0.060825 39 1 0 -5.493424 -2.658136 1.676177 40 1 0 -3.029605 -2.439571 1.743393 41 8 0 -2.205903 1.688267 1.118785 42 1 0 -1.486997 4.200696 -1.501915 43 1 0 -2.880198 3.534569 -0.582676 44 1 0 -1.435217 4.096057 0.292738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3645707 0.1359520 0.1075945 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2234.4565236902 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.47D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000543 0.001187 -0.005017 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09468890 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000949166 0.000961934 0.000371595 2 8 -0.001267063 -0.001885985 0.001925045 3 6 0.002057892 0.000860380 -0.002800009 4 6 -0.000912865 0.000165935 -0.000029383 5 6 0.000102892 0.000257604 0.000879458 6 6 -0.000614572 0.001186389 -0.000304177 7 6 0.000224539 -0.000587130 -0.000685654 8 6 0.000753495 -0.002389997 0.001181382 9 6 -0.000388520 -0.000567179 0.001602354 10 6 -0.003054307 0.001386056 -0.002078652 11 8 0.002030349 0.002527878 -0.000683084 12 6 -0.001262755 -0.001600653 0.001323554 13 1 -0.000350716 0.000251224 -0.000326778 14 1 -0.000319132 0.000071022 -0.000337502 15 1 0.000260625 0.000141374 0.000160909 16 8 0.002016035 -0.003666124 0.000538847 17 6 0.001785490 0.002951422 0.000848425 18 6 -0.000983735 0.000472165 -0.000075707 19 6 0.000183825 -0.000403399 -0.000615041 20 6 0.000394940 -0.000077275 -0.000064128 21 6 0.000061098 0.000193407 0.000047013 22 6 -0.000133791 -0.000517239 -0.000903405 23 1 -0.000075429 0.000684908 -0.001009585 24 1 -0.000013870 0.000089590 -0.000034089 25 1 0.000028748 -0.000012648 -0.000044062 26 1 0.000005123 -0.000046298 0.000009877 27 1 0.000268132 -0.000088057 -0.000130804 28 1 -0.000043606 0.000114969 0.000317140 29 1 0.000081926 -0.000246282 0.000069865 30 6 0.001304532 0.000078150 0.000529524 31 6 0.000100824 -0.000166025 -0.000712350 32 6 -0.000384436 0.000042027 0.000092344 33 6 -0.000146435 0.000294172 -0.000125439 34 6 0.000384542 -0.000632143 -0.000015878 35 6 -0.000786406 -0.000219145 0.000540119 36 1 -0.000338000 -0.000101371 -0.000223450 37 1 -0.000104525 0.000008537 -0.000020233 38 1 -0.000010900 0.000038669 0.000007891 39 1 -0.000040841 0.000002550 0.000043970 40 1 -0.000061291 0.000116906 0.000202845 41 8 -0.001439557 0.000337223 0.001534693 42 1 -0.000135888 0.000043132 -0.000372169 43 1 -0.000225528 -0.000065169 -0.000431548 44 1 0.000099993 -0.000005508 -0.000203724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666124 RMS 0.000940493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281173 RMS 0.000784636 Search for a local minimum. Step number 20 out of a maximum of 228 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 18 19 20 DE= -1.36D-04 DEPred=-4.52D-04 R= 3.02D-01 Trust test= 3.02D-01 RLast= 2.36D-01 DXMaxT set to 7.32D-01 ITU= 0 -1 1 0 1 -1 1 1 0 1 1 0 0 0 -1 0 1 0 0 0 Eigenvalues --- 0.00174 0.00360 0.00369 0.00370 0.00472 Eigenvalues --- 0.00751 0.00952 0.01271 0.01290 0.01330 Eigenvalues --- 0.01397 0.01562 0.01701 0.01755 0.01758 Eigenvalues --- 0.01762 0.01763 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01771 0.01776 Eigenvalues --- 0.01972 0.02306 0.02512 0.03372 0.03435 Eigenvalues --- 0.06423 0.07369 0.09880 0.09927 0.10356 Eigenvalues --- 0.10391 0.14832 0.15585 0.15939 0.15980 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16049 0.16070 0.16248 0.16371 0.18897 Eigenvalues --- 0.21482 0.21847 0.21998 0.22004 0.22027 Eigenvalues --- 0.22187 0.22635 0.23232 0.23509 0.23941 Eigenvalues --- 0.24435 0.24818 0.25011 0.25174 0.25386 Eigenvalues --- 0.25474 0.26358 0.27354 0.27894 0.28601 Eigenvalues --- 0.29659 0.31701 0.32369 0.33707 0.34744 Eigenvalues --- 0.34763 0.34789 0.34807 0.34809 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34874 0.35061 0.35354 0.37087 0.38210 Eigenvalues --- 0.38247 0.38557 0.38613 0.39540 0.41090 Eigenvalues --- 0.41455 0.41586 0.41603 0.41752 0.41776 Eigenvalues --- 0.41781 0.41791 0.41851 0.42225 0.43297 Eigenvalues --- 0.48077 0.52889 0.71431 0.75729 0.85904 Eigenvalues --- 1.66664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 RFO step: Lambda=-6.61216249D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78545 0.49214 -0.27759 Iteration 1 RMS(Cart)= 0.05133500 RMS(Int)= 0.00092606 Iteration 2 RMS(Cart)= 0.00146449 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71748 0.00053 -0.00046 0.00068 0.00022 2.71769 R2 2.05981 0.00020 -0.00011 0.00013 0.00002 2.05983 R3 2.06514 -0.00002 -0.00018 0.00022 0.00004 2.06518 R4 2.06574 0.00001 -0.00013 0.00009 -0.00005 2.06569 R5 2.56174 -0.00104 0.00082 -0.00058 0.00024 2.56198 R6 2.83989 -0.00004 -0.00337 0.00778 0.00441 2.84429 R7 2.28821 -0.00165 0.00000 -0.00058 -0.00058 2.28764 R8 2.66360 0.00053 -0.00161 0.00258 0.00097 2.66456 R9 2.66269 -0.00125 0.00078 0.00009 0.00087 2.66356 R10 2.64950 -0.00019 -0.00085 0.00106 0.00020 2.64970 R11 2.81418 -0.00021 -0.00058 -0.00063 -0.00121 2.81297 R12 2.62690 -0.00047 0.00005 -0.00120 -0.00115 2.62576 R13 2.05204 0.00012 -0.00019 0.00023 0.00005 2.05209 R14 2.64912 -0.00054 0.00040 -0.00005 0.00035 2.64947 R15 2.05192 0.00031 -0.00034 0.00060 0.00026 2.05218 R16 2.66108 -0.00133 0.00099 0.00119 0.00219 2.66327 R17 2.82267 -0.00239 0.00092 -0.00390 -0.00298 2.81969 R18 2.84051 0.00111 -0.00152 0.00476 0.00325 2.84376 R19 2.56176 -0.00124 -0.00173 -0.00055 -0.00229 2.55947 R20 2.28879 -0.00412 0.00063 -0.00118 -0.00054 2.28824 R21 2.71697 0.00066 -0.00069 0.00060 -0.00009 2.71688 R22 2.06056 -0.00000 -0.00005 -0.00004 -0.00008 2.06047 R23 2.06494 0.00009 -0.00019 0.00015 -0.00004 2.06490 R24 2.06563 0.00005 -0.00008 0.00002 -0.00006 2.06557 R25 2.65290 -0.00056 -0.00008 -0.00022 -0.00030 2.65260 R26 2.65042 -0.00008 -0.00058 0.00110 0.00053 2.65095 R27 2.63599 -0.00053 -0.00046 0.00068 0.00022 2.63621 R28 2.05323 0.00010 -0.00006 0.00037 0.00031 2.05354 R29 2.63893 -0.00005 -0.00062 0.00064 0.00001 2.63894 R30 2.05372 -0.00003 -0.00004 0.00007 0.00002 2.05374 R31 2.63788 -0.00020 -0.00046 0.00087 0.00040 2.63828 R32 2.05362 -0.00005 -0.00005 -0.00006 -0.00011 2.05351 R33 2.63689 -0.00040 -0.00053 0.00003 -0.00050 2.63639 R34 2.05397 -0.00005 -0.00005 0.00011 0.00007 2.05403 R35 2.05331 0.00022 -0.00058 0.00134 0.00076 2.05407 R36 2.65185 -0.00036 -0.00043 0.00111 0.00068 2.65253 R37 2.65441 -0.00090 -0.00026 0.00049 0.00023 2.65463 R38 2.63624 -0.00038 -0.00050 0.00029 -0.00021 2.63603 R39 2.05336 0.00006 -0.00010 0.00020 0.00010 2.05347 R40 2.63710 0.00008 -0.00064 0.00085 0.00021 2.63731 R41 2.05377 -0.00002 -0.00006 0.00008 0.00002 2.05379 R42 2.63940 -0.00035 -0.00049 0.00063 0.00013 2.63953 R43 2.05354 -0.00001 -0.00006 0.00003 -0.00002 2.05351 R44 2.63336 0.00011 -0.00064 0.00053 -0.00011 2.63326 R45 2.05376 -0.00001 -0.00005 0.00004 -0.00002 2.05374 R46 2.05375 0.00019 -0.00022 0.00041 0.00018 2.05393 A1 1.83811 0.00039 -0.00199 0.00300 0.00101 1.83912 A2 1.92456 0.00064 0.00001 -0.00039 -0.00037 1.92419 A3 1.92668 0.00007 0.00000 -0.00039 -0.00039 1.92629 A4 1.93444 -0.00032 0.00049 -0.00101 -0.00052 1.93391 A5 1.93612 -0.00029 0.00069 -0.00058 0.00011 1.93623 A6 1.90352 -0.00044 0.00073 -0.00055 0.00017 1.90369 A7 2.00257 0.00134 0.00024 0.00049 0.00074 2.00331 A8 1.95739 -0.00183 0.00013 0.00041 0.00057 1.95796 A9 2.15237 0.00180 0.00219 -0.00369 -0.00146 2.15091 A10 2.17330 0.00004 -0.00238 0.00335 0.00101 2.17431 A11 2.07910 0.00066 -0.00471 0.00312 -0.00160 2.07750 A12 2.09685 -0.00026 0.00355 -0.00223 0.00131 2.09816 A13 2.10487 -0.00039 0.00106 -0.00067 0.00037 2.10524 A14 2.05847 0.00030 -0.00026 0.00109 0.00083 2.05929 A15 2.14956 -0.00098 -0.00030 -0.00108 -0.00138 2.14818 A16 2.07385 0.00068 0.00048 0.00026 0.00075 2.07460 A17 2.11780 -0.00016 -0.00009 -0.00025 -0.00034 2.11746 A18 2.07456 0.00010 -0.00022 0.00034 0.00011 2.07468 A19 2.09067 0.00007 0.00031 -0.00005 0.00025 2.09092 A20 2.11788 -0.00077 0.00102 -0.00125 -0.00023 2.11765 A21 2.09005 0.00045 -0.00074 0.00170 0.00093 2.09097 A22 2.07509 0.00033 -0.00031 -0.00027 -0.00061 2.07448 A23 2.05743 0.00120 -0.00128 0.00302 0.00171 2.05914 A24 2.07174 0.00312 -0.00289 0.00143 -0.00152 2.07021 A25 2.15192 -0.00428 0.00376 -0.00339 0.00029 2.15221 A26 2.10853 -0.00016 -0.00045 -0.00193 -0.00235 2.10618 A27 2.09966 0.00117 0.00126 -0.00409 -0.00283 2.09684 A28 2.07415 -0.00100 -0.00067 0.00557 0.00491 2.07906 A29 1.94556 0.00060 0.00263 -0.00031 0.00230 1.94786 A30 2.17593 -0.00071 -0.00321 0.00338 0.00016 2.17608 A31 2.16170 0.00011 0.00064 -0.00308 -0.00246 2.15924 A32 2.00430 0.00056 -0.00046 0.00106 0.00060 2.00490 A33 1.83716 0.00085 -0.00231 0.00325 0.00093 1.83810 A34 1.92556 0.00071 0.00115 -0.00184 -0.00069 1.92487 A35 1.92961 -0.00084 -0.00069 -0.00047 -0.00116 1.92844 A36 1.93349 -0.00032 0.00043 -0.00015 0.00028 1.93377 A37 1.93461 -0.00018 0.00062 -0.00006 0.00056 1.93517 A38 1.90305 -0.00019 0.00073 -0.00066 0.00007 1.90313 A39 2.09260 0.00209 -0.00270 0.00610 0.00339 2.09599 A40 2.11901 -0.00288 0.00382 -0.00801 -0.00422 2.11479 A41 2.06966 0.00083 -0.00119 0.00237 0.00117 2.07083 A42 2.10826 -0.00065 0.00102 -0.00198 -0.00097 2.10730 A43 2.08357 0.00004 0.00011 -0.00024 -0.00014 2.08343 A44 2.09105 0.00061 -0.00119 0.00239 0.00119 2.09224 A45 2.09631 0.00018 -0.00026 0.00055 0.00029 2.09660 A46 2.08928 -0.00007 -0.00004 -0.00032 -0.00036 2.08892 A47 2.09758 -0.00011 0.00030 -0.00023 0.00007 2.09765 A48 2.08697 0.00026 -0.00047 0.00072 0.00024 2.08721 A49 2.09809 -0.00010 0.00016 -0.00006 0.00010 2.09819 A50 2.09811 -0.00015 0.00031 -0.00064 -0.00033 2.09777 A51 2.09975 -0.00026 0.00048 -0.00059 -0.00010 2.09965 A52 2.09642 0.00012 -0.00007 0.00011 0.00004 2.09645 A53 2.08697 0.00014 -0.00041 0.00049 0.00008 2.08704 A54 2.10524 -0.00035 0.00039 -0.00092 -0.00054 2.10470 A55 2.08785 -0.00029 0.00079 -0.00162 -0.00084 2.08700 A56 2.08972 0.00065 -0.00122 0.00271 0.00148 2.09120 A57 2.09830 0.00066 -0.00095 0.00207 0.00108 2.09938 A58 2.11415 -0.00107 0.00095 -0.00080 0.00012 2.11427 A59 2.06857 0.00044 -0.00052 0.00005 -0.00048 2.06809 A60 2.10731 -0.00014 0.00024 0.00013 0.00037 2.10768 A61 2.08366 -0.00005 0.00012 -0.00008 0.00003 2.08369 A62 2.09187 0.00020 -0.00039 0.00001 -0.00039 2.09148 A63 2.09758 -0.00003 0.00003 -0.00006 -0.00003 2.09755 A64 2.08911 -0.00004 -0.00003 -0.00014 -0.00017 2.08894 A65 2.09650 0.00007 -0.00000 0.00020 0.00020 2.09669 A66 2.08774 -0.00008 -0.00007 -0.00015 -0.00022 2.08752 A67 2.09769 0.00007 0.00003 0.00013 0.00016 2.09784 A68 2.09776 0.00001 0.00004 0.00003 0.00007 2.09782 A69 2.09783 0.00005 -0.00005 0.00035 0.00031 2.09814 A70 2.09587 0.00007 -0.00011 0.00018 0.00007 2.09594 A71 2.08945 -0.00013 0.00015 -0.00052 -0.00037 2.08908 A72 2.10726 -0.00023 0.00032 -0.00022 0.00010 2.10736 A73 2.08475 -0.00002 0.00007 -0.00014 -0.00009 2.08466 A74 2.09090 0.00026 -0.00042 0.00047 0.00004 2.09094 D1 3.14087 -0.00016 -0.00126 0.00045 -0.00081 3.14006 D2 -1.05453 0.00002 -0.00183 0.00079 -0.00104 -1.05557 D3 1.04997 -0.00008 -0.00091 -0.00041 -0.00132 1.04865 D4 -3.06716 -0.00080 -0.01214 -0.02232 -0.03451 -3.10167 D5 0.09048 -0.00151 -0.02361 -0.02699 -0.05055 0.03993 D6 -2.21383 -0.00036 0.02803 0.01320 0.04121 -2.17262 D7 1.00121 -0.00051 0.03015 0.00977 0.03989 1.04110 D8 0.91148 0.00037 0.03960 0.01785 0.05748 0.96896 D9 -2.15667 0.00022 0.04172 0.01443 0.05616 -2.10050 D10 -3.03612 -0.00024 0.00341 -0.00448 -0.00109 -3.03721 D11 0.16103 -0.00041 0.00496 -0.01029 -0.00534 0.15569 D12 0.03168 -0.00009 0.00139 -0.00111 0.00028 0.03195 D13 -3.05435 -0.00026 0.00294 -0.00691 -0.00397 -3.05833 D14 3.00750 0.00053 -0.00288 0.00448 0.00157 3.00907 D15 -0.17855 0.00064 0.00225 -0.00726 -0.00503 -0.18358 D16 -0.05955 0.00033 -0.00054 0.00085 0.00031 -0.05924 D17 3.03759 0.00045 0.00458 -0.01090 -0.00629 3.03129 D18 0.00851 0.00008 -0.00146 0.00267 0.00121 0.00972 D19 -3.11456 -0.00011 -0.00044 -0.00005 -0.00048 -3.11504 D20 3.09701 0.00019 -0.00296 0.00817 0.00520 3.10221 D21 -0.02606 -0.00000 -0.00194 0.00545 0.00352 -0.02254 D22 -2.28984 -0.00009 0.01904 -0.05851 -0.03948 -2.32932 D23 0.92351 -0.00053 0.02765 -0.08018 -0.05254 0.87097 D24 0.90778 -0.00025 0.02062 -0.06439 -0.04377 0.86401 D25 -2.16205 -0.00069 0.02922 -0.08606 -0.05682 -2.21888 D26 -0.02196 -0.00029 0.00066 -0.00387 -0.00318 -0.02515 D27 3.09952 0.00022 -0.00343 0.00671 0.00332 3.10284 D28 3.10094 -0.00010 -0.00037 -0.00112 -0.00149 3.09945 D29 -0.06076 0.00041 -0.00446 0.00946 0.00502 -0.05575 D30 -0.00511 0.00051 0.00022 0.00334 0.00355 -0.00157 D31 3.06922 0.00094 -0.00852 0.02012 0.01166 3.08088 D32 -3.12677 -0.00001 0.00428 -0.00717 -0.00291 -3.12968 D33 -0.05243 0.00042 -0.00446 0.00960 0.00521 -0.04723 D34 0.04533 -0.00050 -0.00032 -0.00182 -0.00213 0.04319 D35 -3.05245 -0.00067 -0.00539 0.01000 0.00459 -3.04786 D36 -3.02568 -0.00127 0.00900 -0.01964 -0.01059 -3.03627 D37 0.15973 -0.00144 0.00393 -0.00782 -0.00386 0.15587 D38 1.01461 -0.00111 -0.01022 0.00980 -0.00040 1.01421 D39 -2.05962 -0.00183 -0.00824 0.00156 -0.00664 -2.06626 D40 -2.19812 -0.00041 -0.01954 0.02781 0.00823 -2.18989 D41 1.01084 -0.00113 -0.01756 0.01958 0.00200 1.01284 D42 1.15262 -0.00026 -0.00922 -0.00187 -0.01108 1.14154 D43 -1.98892 -0.00150 -0.00579 -0.00791 -0.01371 -2.00263 D44 -2.03256 -0.00013 -0.00420 -0.01357 -0.01776 -2.05032 D45 1.10908 -0.00137 -0.00077 -0.01961 -0.02039 1.08869 D46 -3.03986 -0.00251 -0.04297 -0.02821 -0.07115 -3.11101 D47 0.10169 -0.00129 -0.04629 -0.02223 -0.06855 0.03314 D48 -3.13949 -0.00034 -0.00256 -0.00417 -0.00673 3.13697 D49 -1.05287 0.00013 -0.00280 -0.00341 -0.00621 -1.05908 D50 1.05360 -0.00019 -0.00158 -0.00575 -0.00733 1.04628 D51 -3.09646 -0.00009 -0.00080 0.00097 0.00011 -3.09635 D52 0.07157 -0.00033 0.00242 -0.00631 -0.00392 0.06765 D53 -0.02034 0.00047 -0.00259 0.00856 0.00598 -0.01436 D54 -3.13549 0.00023 0.00063 0.00129 0.00195 -3.13355 D55 3.09149 0.00036 -0.00043 0.00219 0.00171 3.09320 D56 -0.02040 -0.00013 0.00213 -0.00450 -0.00240 -0.02280 D57 0.01640 -0.00040 0.00156 -0.00608 -0.00452 0.01188 D58 -3.09548 -0.00089 0.00413 -0.01278 -0.00863 -3.10412 D59 0.01037 -0.00020 0.00152 -0.00456 -0.00305 0.00732 D60 -3.12616 -0.00020 0.00199 -0.00563 -0.00363 -3.12980 D61 3.12541 0.00003 -0.00171 0.00271 0.00099 3.12639 D62 -0.01113 0.00004 -0.00124 0.00164 0.00040 -0.01073 D63 0.00389 -0.00016 0.00062 -0.00208 -0.00145 0.00243 D64 3.13963 0.00007 -0.00014 0.00131 0.00118 3.14081 D65 3.14040 -0.00016 0.00015 -0.00101 -0.00086 3.13953 D66 -0.00704 0.00007 -0.00061 0.00238 0.00177 -0.00528 D67 -0.00778 0.00022 -0.00164 0.00452 0.00289 -0.00489 D68 3.12290 0.00036 -0.00142 0.00535 0.00393 3.12683 D69 3.13966 -0.00001 -0.00088 0.00113 0.00026 3.13992 D70 -0.01284 0.00013 -0.00066 0.00196 0.00130 -0.01154 D71 -0.00252 0.00007 0.00053 -0.00037 0.00015 -0.00238 D72 3.10933 0.00054 -0.00202 0.00625 0.00422 3.11356 D73 -3.13327 -0.00007 0.00031 -0.00119 -0.00089 -3.13415 D74 -0.02141 0.00041 -0.00224 0.00543 0.00319 -0.01822 D75 -3.08549 -0.00022 0.00466 -0.01184 -0.00720 -3.09270 D76 0.08455 -0.00034 0.00626 -0.01403 -0.00778 0.07677 D77 -0.01381 0.00015 -0.00370 0.00923 0.00553 -0.00827 D78 -3.12695 0.00003 -0.00210 0.00704 0.00495 -3.12199 D79 3.07897 0.00037 -0.00552 0.01410 0.00857 3.08754 D80 -0.03746 0.00011 -0.00290 0.00896 0.00605 -0.03141 D81 0.00794 -0.00007 0.00297 -0.00728 -0.00432 0.00362 D82 -3.10848 -0.00033 0.00559 -0.01243 -0.00684 -3.11533 D83 0.01089 -0.00011 0.00167 -0.00421 -0.00254 0.00835 D84 -3.12658 -0.00009 0.00153 -0.00363 -0.00210 -3.12868 D85 3.12390 0.00001 0.00007 -0.00202 -0.00195 3.12195 D86 -0.01357 0.00003 -0.00008 -0.00144 -0.00151 -0.01508 D87 -0.00184 -0.00002 0.00115 -0.00292 -0.00176 -0.00360 D88 3.13807 0.00004 -0.00046 0.00102 0.00056 3.13863 D89 3.13562 -0.00004 0.00130 -0.00351 -0.00221 3.13341 D90 -0.00766 0.00002 -0.00032 0.00043 0.00011 -0.00754 D91 -0.00399 0.00010 -0.00188 0.00485 0.00297 -0.00102 D92 3.12938 0.00012 -0.00224 0.00546 0.00322 3.13260 D93 3.13928 0.00004 -0.00027 0.00091 0.00065 3.13993 D94 -0.01053 0.00006 -0.00062 0.00152 0.00090 -0.00963 D95 0.00086 -0.00005 -0.00020 0.00032 0.00011 0.00097 D96 3.11720 0.00021 -0.00283 0.00548 0.00264 3.11984 D97 -3.13254 -0.00008 0.00015 -0.00029 -0.00014 -3.13268 D98 -0.01620 0.00018 -0.00248 0.00486 0.00239 -0.01381 Item Value Threshold Converged? Maximum Force 0.004281 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.227796 0.001800 NO RMS Displacement 0.051459 0.001200 NO Predicted change in Energy=-3.372779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590543 0.953506 0.110169 2 8 0 0.654960 0.995228 1.546261 3 6 0 1.218755 -0.095187 2.121726 4 6 0 1.206462 -0.014935 3.624670 5 6 0 2.422909 -0.140342 4.326598 6 6 0 2.372423 -0.190685 5.726942 7 6 0 1.163165 -0.131208 6.408735 8 6 0 -0.052775 0.011516 5.725478 9 6 0 -0.015083 0.095525 4.319149 10 6 0 -1.289351 0.371002 3.567530 11 8 0 -1.615321 -0.655028 2.745674 12 6 0 -2.802993 -0.448410 1.962247 13 1 0 -2.914450 -1.353199 1.364077 14 1 0 -3.667527 -0.306026 2.615160 15 1 0 -2.691016 0.430445 1.322061 16 8 0 -1.950275 1.379552 3.678223 17 6 0 -1.320936 -0.010298 6.511420 18 6 0 -1.528087 0.923033 7.539206 19 6 0 -2.684849 0.881263 8.317822 20 6 0 -3.650202 -0.100985 8.086716 21 6 0 -3.448474 -1.041159 7.074528 22 6 0 -2.293118 -0.997915 6.293735 23 1 0 -2.131748 -1.749425 5.525174 24 1 0 -4.187769 -1.817766 6.896253 25 1 0 -4.551488 -0.135346 8.692813 26 1 0 -2.832807 1.619097 9.101930 27 1 0 -0.786144 1.697720 7.713183 28 1 0 1.149827 -0.208595 7.491859 29 1 0 3.302502 -0.261966 6.282903 30 6 0 3.750906 -0.157117 3.654326 31 6 0 4.708254 -1.122911 4.002162 32 6 0 5.976153 -1.112446 3.420660 33 6 0 6.312353 -0.129862 2.488347 34 6 0 5.370348 0.840117 2.137969 35 6 0 4.101932 0.826415 2.714736 36 1 0 3.380926 1.596296 2.452495 37 1 0 5.626565 1.613855 1.419079 38 1 0 7.300911 -0.119818 2.037230 39 1 0 6.699934 -1.875791 3.693834 40 1 0 4.446269 -1.901308 4.713685 41 8 0 1.675315 -1.019217 1.486753 42 1 0 0.116489 1.889553 -0.185157 43 1 0 1.595914 0.877621 -0.311478 44 1 0 -0.000741 0.095202 -0.219381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438141 0.000000 3 C 2.353884 1.355739 0.000000 4 C 3.697154 2.375788 1.505135 0.000000 5 C 4.725711 3.485030 2.512665 1.410026 0.000000 6 C 6.002700 4.672704 3.786509 2.410374 1.402158 7 C 6.416887 5.017049 4.287520 2.786829 2.433585 8 C 5.730000 4.351371 3.822983 2.449443 2.847620 9 C 4.338021 2.991209 2.527329 1.409495 2.449387 10 C 3.978274 2.873245 2.932282 2.526123 3.823419 11 O 3.794616 3.052231 2.955456 3.024040 4.367096 12 C 4.112377 3.770222 4.040377 4.362027 5.744137 13 H 4.379287 4.276563 4.386344 4.887039 6.223742 14 H 5.098291 4.638934 4.915656 4.985942 6.328498 15 H 3.537076 3.400706 4.025178 4.548704 5.958630 16 O 4.400941 3.388247 3.826263 3.451442 4.674956 17 C 6.749717 5.437651 5.072143 3.836807 4.336673 18 C 7.725291 6.378581 6.158815 4.866327 5.202114 19 C 8.837363 7.551248 7.388043 6.162074 6.562221 20 C 9.095118 7.906557 7.699862 6.595790 7.143019 21 C 8.294254 7.179609 6.870818 5.884139 6.544902 22 C 7.096481 5.933152 5.527552 4.509681 5.181311 23 H 6.636188 5.579481 5.054288 4.214738 4.977011 24 H 8.750037 7.745152 7.415786 6.561340 7.288206 25 H 10.064187 8.913950 8.745084 7.671673 8.228370 26 H 9.644382 8.345170 8.250889 6.999010 7.315872 27 H 7.762406 6.371908 6.204718 4.860001 5.014525 28 H 7.493505 6.086396 5.371772 3.872449 3.412371 29 H 6.850893 5.570080 4.656738 3.394202 2.148396 30 C 4.876723 3.918765 2.960488 2.548586 1.488559 31 C 6.034456 5.191065 4.094980 3.692242 2.508685 32 C 6.650737 6.022520 5.035363 4.898581 3.793580 33 C 6.290352 5.844608 5.106893 5.232070 4.301982 34 C 5.193396 4.754899 4.255677 4.503259 3.799841 35 C 4.373759 3.643548 3.084432 3.149539 2.520284 36 H 3.699447 2.934865 2.765051 2.949297 2.728731 37 H 5.245076 5.011559 4.779470 5.201432 4.668435 38 H 7.063613 6.756704 6.082794 6.298672 5.388555 39 H 7.627072 7.028266 5.973726 5.800500 4.658875 40 H 6.648980 5.726824 4.516322 3.903934 2.710133 41 O 2.638816 2.258905 1.210566 2.408130 3.065296 42 H 1.090013 2.021776 3.236648 4.396578 5.458569 43 H 1.092847 2.085766 2.647468 4.054823 4.819950 44 H 1.093118 2.087458 2.646545 4.030657 5.157081 6 7 8 9 10 6 C 0.000000 7 C 1.389491 0.000000 8 C 2.433613 1.402041 0.000000 9 C 2.786393 2.409574 1.409340 0.000000 10 C 4.288023 3.786752 2.512984 1.504851 0.000000 11 O 5.000568 4.627352 3.430024 2.366414 1.354416 12 C 6.405020 5.966765 4.683710 3.690974 2.353610 13 H 6.952486 6.600666 5.391980 4.386067 3.235587 14 H 6.795402 6.144701 4.779261 4.050329 2.649735 15 H 6.739970 6.406591 5.150330 4.031789 2.647703 16 O 5.034741 4.408129 3.108583 2.409249 1.210887 17 C 3.780058 2.489160 1.492117 2.553918 2.968648 18 C 4.442820 3.103583 2.509387 3.652769 4.016957 19 C 5.782537 4.413266 3.795329 4.871798 4.977253 20 C 6.469048 5.097551 4.304600 5.239013 5.120491 21 C 6.035076 4.747474 3.802478 4.546685 4.353739 22 C 4.768663 3.565151 2.522103 3.206875 3.211491 23 H 4.770528 3.775680 2.731879 3.055913 3.006362 24 H 6.859358 5.631576 4.670670 5.264357 4.926655 25 H 7.532595 6.154209 5.391203 6.305649 6.096429 26 H 6.462219 5.126857 4.659756 5.756373 5.879590 27 H 4.181838 2.974284 2.707783 3.831584 4.381762 28 H 2.147089 1.085967 2.148209 3.393463 4.656810 29 H 1.085919 2.147020 3.412243 3.871757 5.372058 30 C 2.489394 3.779398 4.334293 3.832557 5.068593 31 C 3.049593 4.398036 5.188847 4.888249 6.196123 32 C 4.376694 5.749459 6.551599 6.177491 7.416855 33 C 5.100515 6.471753 7.142399 6.590834 7.694245 34 C 4.788616 6.073163 6.554927 5.857887 6.827541 35 C 3.619265 4.816536 5.195211 4.478633 5.477280 36 H 3.864245 4.853305 5.001425 4.155670 4.955415 37 H 5.692407 6.918371 7.305304 6.522571 7.347817 38 H 6.157028 7.535391 8.227826 7.666636 8.739298 39 H 5.069563 6.408594 7.299903 7.026277 8.300163 40 H 2.872935 4.096977 4.992395 4.903740 6.274902 41 O 4.376257 5.027600 4.692067 3.481747 3.879637 42 H 6.661047 6.975559 6.204134 4.850219 4.285446 43 H 6.181162 6.809279 6.317686 4.964846 4.860877 44 H 6.408775 6.733339 5.945675 4.538552 4.009648 11 12 13 14 15 11 O 0.000000 12 C 1.437711 0.000000 13 H 2.020889 1.090355 0.000000 14 H 2.085758 1.092698 1.796915 0.000000 15 H 2.088551 1.093052 1.798075 1.779907 0.000000 16 O 2.263041 2.648234 3.708481 2.630632 2.645939 17 C 3.831864 4.804519 5.553180 4.557936 5.385240 18 C 5.047359 5.882917 6.725731 5.507632 6.344126 19 C 5.878172 6.494253 7.307537 5.907254 7.010274 20 C 5.742337 6.192543 6.877736 5.475423 6.852956 21 C 4.716834 5.186851 5.743850 4.524861 5.985837 22 C 3.628459 4.395875 4.981347 3.987433 5.188070 23 H 3.031505 3.851968 4.252570 3.593076 4.767680 24 H 5.019637 5.304447 5.695800 4.569876 6.194057 25 H 6.652789 6.961018 7.607459 6.143971 7.622956 26 H 6.859731 7.433071 8.289486 6.817700 7.871426 27 H 5.558696 6.461178 7.358597 6.189281 6.788296 28 H 5.511045 6.801390 7.441652 6.855551 7.295673 29 H 6.070541 7.481971 8.002258 7.876267 7.810995 30 C 5.465342 6.775070 7.148624 7.492342 6.876267 31 C 6.464153 7.812492 8.069581 8.529055 8.021536 32 C 7.635137 8.924198 9.128545 9.710804 9.050108 33 C 7.949216 9.136070 9.375204 9.982240 9.095868 34 C 7.169683 8.276151 8.605082 9.122749 8.112899 35 C 5.906151 7.061827 7.470249 7.852186 6.945536 36 H 5.487887 6.531617 7.036757 7.302464 6.285346 37 H 7.704064 8.695137 9.041868 9.565391 8.401906 38 H 8.960332 10.109524 10.311546 10.985232 10.032590 39 H 8.457703 9.764293 9.906425 10.540965 9.956604 40 H 6.493778 7.888797 8.105584 8.531261 8.238993 41 O 3.542005 4.539510 4.603535 5.507077 4.603638 42 H 4.250157 4.312863 4.701293 5.194336 3.504681 43 H 4.691186 5.126262 5.303530 6.137593 4.609358 44 H 3.458506 3.592719 3.618688 4.651981 3.118656 16 17 18 19 20 16 O 0.000000 17 C 3.217881 0.000000 18 C 3.910735 1.403696 0.000000 19 C 4.723745 2.432741 1.395022 0.000000 20 C 4.951419 2.813408 2.419039 1.396469 0.000000 21 C 4.431629 2.430265 2.786012 2.413422 1.396118 22 C 3.551168 1.402823 2.413816 2.789567 2.420937 23 H 3.637947 2.157466 3.400406 3.876251 3.403609 24 H 5.058156 3.410831 3.872890 3.400644 2.157202 25 H 5.848704 3.900075 3.404692 2.158345 1.086670 26 H 5.500259 3.413419 2.151489 1.086792 2.158118 27 H 4.211572 2.155821 1.086687 2.153433 3.402601 28 H 5.164946 2.665568 2.907585 4.071210 4.837945 29 H 6.088564 4.635918 5.130021 6.426216 7.184689 30 C 5.904693 5.823068 6.642800 8.015321 8.627029 31 C 7.120623 6.624606 7.455770 8.792019 9.359043 32 C 8.312921 8.000939 8.798819 10.147415 10.745317 33 C 8.483228 8.629398 9.385748 10.768231 11.427820 34 C 7.500327 8.038878 8.761773 10.152758 10.846363 35 C 6.153331 6.672510 7.414982 8.801021 9.477015 36 H 5.474587 6.415881 7.101150 8.467997 9.168532 37 H 7.909939 8.765704 9.440458 10.826308 11.552336 38 H 9.514485 9.714248 10.455166 11.839063 12.510936 39 H 9.242490 8.703632 9.503717 10.819277 11.382999 40 H 7.263057 6.329962 7.187030 8.460812 8.953845 41 O 4.868422 5.936557 7.118027 8.323842 8.530169 42 H 4.411045 7.107726 7.956417 9.009150 9.304519 43 H 5.361446 7.473175 8.449538 9.632744 9.950330 44 H 4.543297 6.859863 7.950708 8.983660 9.074596 21 22 23 24 25 21 C 0.000000 22 C 1.395118 0.000000 23 H 2.153116 1.086966 0.000000 24 H 1.086949 2.150554 2.472195 0.000000 25 H 2.157772 3.405853 4.300503 2.488063 0.000000 26 H 3.400936 3.876335 4.963024 4.302669 2.489841 27 H 3.872640 3.398860 4.298935 4.959543 4.300886 28 H 4.691663 3.729933 4.124408 5.606613 5.826890 29 H 6.841747 5.643821 5.684872 7.674691 8.216378 30 C 8.019376 6.648583 6.375040 8.734438 9.711672 31 C 8.716555 7.367913 7.035461 9.380714 10.426903 32 C 10.108385 8.754915 8.400761 10.764875 11.814464 33 C 10.822998 9.449267 9.118561 11.512220 12.510734 34 C 10.280100 8.909404 8.629041 11.002873 11.931486 35 C 8.916516 7.552091 7.307002 9.653803 10.561442 36 H 8.657949 7.326653 7.143164 9.417428 10.240281 37 H 11.017692 9.659451 9.400164 11.751451 12.631693 38 H 11.906827 10.532535 10.188054 12.588999 13.593248 39 H 10.729208 9.402401 9.020443 11.349049 12.434365 40 H 8.284951 6.980832 6.629622 8.906020 9.995584 41 O 7.581354 6.233458 5.597837 8.017239 9.564601 42 H 8.602387 7.491310 7.134747 9.078393 10.232721 43 H 9.147714 7.891201 7.406979 9.626395 10.949608 44 H 8.147349 6.990750 6.398730 8.474839 10.009478 26 27 28 29 30 26 H 0.000000 27 H 2.474597 0.000000 28 H 4.668422 2.725987 0.000000 29 H 7.009090 4.754272 2.469501 0.000000 30 C 8.727921 6.363927 4.636262 2.668609 0.000000 31 C 9.507567 7.205279 5.067184 2.814097 1.403660 32 C 10.832172 8.488313 6.378482 4.008012 2.432895 33 C 11.420696 9.001535 7.189785 4.845132 2.814473 34 C 10.788667 8.349904 6.897589 4.761413 2.432367 35 C 9.461247 7.045348 5.710260 3.815163 1.404772 36 H 9.100879 6.711900 5.799192 4.258088 2.157717 37 H 11.427476 8.985857 7.761518 5.707605 3.413322 38 H 12.475018 10.045912 8.221720 5.833799 3.901144 39 H 11.503691 9.217728 6.928796 4.566207 3.413527 40 H 9.199723 7.023399 4.631420 2.541277 2.155915 41 O 9.234435 7.225577 6.082314 5.120959 3.122446 42 H 9.747896 7.952064 8.025371 7.524328 5.669169 43 H 10.429555 8.410824 7.891193 6.906299 4.630581 44 H 9.860512 8.130836 7.802520 7.301964 5.398530 31 32 33 34 35 31 C 0.000000 32 C 1.394928 0.000000 33 C 2.418868 1.395604 0.000000 34 C 2.786946 2.413462 1.396781 0.000000 35 C 2.413496 2.787510 2.419024 1.393459 0.000000 36 H 3.399611 3.874252 3.402083 2.151403 1.086893 37 H 3.873694 3.400184 2.157356 1.086793 2.150185 38 H 3.404266 2.157353 1.086671 2.158402 3.404092 39 H 2.151438 1.086821 2.156777 3.400687 3.874296 40 H 1.086647 2.152850 3.401826 3.873454 3.399240 41 O 3.941669 4.716556 4.826621 4.187419 3.286757 42 H 6.906004 7.506635 7.043748 5.839629 5.042162 43 H 5.682982 6.088983 5.576634 4.499728 3.929469 44 H 6.440485 7.101519 6.872961 5.912748 5.096630 36 37 38 39 40 36 H 0.000000 37 H 2.472074 0.000000 38 H 4.299276 2.488206 0.000000 39 H 4.961061 4.301658 2.487760 0.000000 40 H 4.298973 4.960231 4.299546 2.473814 0.000000 41 O 3.268436 4.748686 5.723572 5.554433 4.343887 42 H 4.207108 5.745478 7.784119 8.518576 7.557531 43 H 3.367835 4.447810 6.249665 7.048037 6.410868 44 H 4.563757 6.054538 7.645433 8.006067 6.935206 41 42 43 44 41 O 0.000000 42 H 3.699481 0.000000 43 H 2.614944 1.796848 0.000000 44 H 2.638557 1.798502 1.780440 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883866 3.586886 -0.668358 2 8 0 -1.236882 2.310466 -0.811229 3 6 0 -1.456170 1.444867 0.208908 4 6 0 -0.709250 0.150895 0.026760 5 6 0 -1.427576 -1.062299 0.045235 6 6 0 -0.698670 -2.259329 0.002077 7 6 0 0.689999 -2.258103 -0.045663 8 6 0 1.417167 -1.059948 -0.082695 9 6 0 0.696777 0.151317 -0.072061 10 6 0 1.442482 1.448355 -0.233903 11 8 0 1.315811 2.236314 0.860408 12 6 0 1.969850 3.513099 0.765194 13 1 0 1.766618 4.012185 1.713078 14 1 0 3.044483 3.378415 0.620237 15 1 0 1.566376 4.088209 -0.072194 16 8 0 2.081569 1.757923 -1.214710 17 6 0 2.907480 -1.127337 -0.053717 18 6 0 3.599038 -1.842358 -1.044099 19 6 0 4.988453 -1.959298 -1.000090 20 6 0 5.708817 -1.369848 0.040943 21 6 0 5.029565 -0.666316 1.037338 22 6 0 3.640323 -0.546675 0.992077 23 1 0 3.117094 -0.019599 1.785750 24 1 0 5.580403 -0.215806 1.858968 25 1 0 6.791085 -1.460628 0.077081 26 1 0 5.507479 -2.507560 -1.781843 27 1 0 3.043771 -2.290581 -1.863649 28 1 0 1.231037 -3.199691 -0.041967 29 1 0 -1.238251 -3.201633 -0.009633 30 6 0 -2.914767 -1.126088 0.044061 31 6 0 -3.587582 -1.975123 0.936654 32 6 0 -4.977713 -2.086287 0.905018 33 6 0 -5.718797 -1.357798 -0.026544 34 6 0 -5.060570 -0.513678 -0.923871 35 6 0 -3.672332 -0.398415 -0.888661 36 1 0 -3.165390 0.244793 -1.603244 37 1 0 -5.629235 0.050856 -1.658065 38 1 0 -6.801530 -1.446288 -0.053242 39 1 0 -5.481670 -2.739808 1.612208 40 1 0 -3.017531 -2.530830 1.676272 41 8 0 -2.172903 1.697672 1.151168 42 1 0 -1.607051 4.152388 -1.558139 43 1 0 -2.967569 3.457442 -0.612252 44 1 0 -1.536823 4.090023 0.237910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3658541 0.1357829 0.1075117 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2233.8724226510 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.47D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001697 -0.000667 -0.001308 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09500320 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020427 0.000291529 0.000563886 2 8 0.000220982 -0.000765254 0.002426599 3 6 -0.001084429 -0.000395269 -0.002885744 4 6 -0.000438411 0.000130059 -0.000138324 5 6 0.000225540 0.000024937 0.000781839 6 6 -0.000513590 0.000850817 -0.000460975 7 6 -0.000090087 -0.000148927 -0.000828166 8 6 0.001038184 -0.001477078 0.000527170 9 6 0.000592232 -0.000138598 0.000469751 10 6 -0.002387089 0.001141035 -0.001397582 11 8 0.001169102 0.000889535 0.000806800 12 6 0.000045394 -0.000664178 -0.000048554 13 1 -0.000291191 0.000184080 -0.000185353 14 1 -0.000310399 0.000115535 -0.000134487 15 1 -0.000041348 0.000037487 -0.000025745 16 8 0.001552130 -0.002932369 0.001245156 17 6 0.000708268 0.002379048 0.000137480 18 6 -0.000646338 0.000036608 0.000146375 19 6 0.000234902 -0.000380275 -0.000567046 20 6 0.000405017 -0.000038465 -0.000239585 21 6 -0.000110551 0.000126133 0.000088896 22 6 -0.000206008 -0.000189012 -0.000846667 23 1 -0.000058194 0.000651427 -0.000619470 24 1 -0.000012294 0.000079680 0.000036046 25 1 0.000027846 -0.000017608 0.000013533 26 1 -0.000055825 -0.000021585 -0.000030352 27 1 0.000118065 -0.000130257 -0.000133965 28 1 -0.000044754 0.000025700 0.000185255 29 1 0.000015130 -0.000138006 0.000100032 30 6 0.000804474 -0.000116646 -0.000205815 31 6 0.000091916 -0.000010087 -0.000498216 32 6 -0.000361715 0.000135441 0.000137424 33 6 -0.000257947 0.000226392 -0.000196272 34 6 0.000425601 -0.000534953 0.000064307 35 6 -0.000471629 -0.000099410 0.000594135 36 1 -0.000016315 -0.000009855 -0.000009603 37 1 -0.000055509 0.000017103 -0.000003167 38 1 -0.000014164 0.000036214 0.000011737 39 1 -0.000045612 0.000007955 0.000008221 40 1 -0.000025957 0.000127382 0.000115265 41 8 0.000001309 0.000692280 0.001905351 42 1 -0.000128010 0.000055211 -0.000223994 43 1 -0.000130377 -0.000128294 -0.000404187 44 1 0.000101221 0.000074539 -0.000281988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932369 RMS 0.000699345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004344702 RMS 0.000751523 Search for a local minimum. Step number 21 out of a maximum of 228 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 18 19 20 21 DE= -3.14D-04 DEPred=-3.37D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.2316D+00 5.6422D-01 Trust test= 9.32D-01 RLast= 1.88D-01 DXMaxT set to 7.32D-01 ITU= 1 0 -1 1 0 1 -1 1 1 0 1 1 0 0 0 -1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00297 0.00368 0.00369 0.00385 0.00441 Eigenvalues --- 0.00749 0.00949 0.01279 0.01298 0.01340 Eigenvalues --- 0.01408 0.01557 0.01708 0.01753 0.01760 Eigenvalues --- 0.01763 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01769 0.01774 0.01790 Eigenvalues --- 0.01980 0.02390 0.02603 0.02870 0.03405 Eigenvalues --- 0.06454 0.07437 0.09884 0.09924 0.10362 Eigenvalues --- 0.10392 0.15260 0.15574 0.15950 0.15981 Eigenvalues --- 0.15993 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16041 Eigenvalues --- 0.16050 0.16069 0.16238 0.16332 0.18564 Eigenvalues --- 0.21708 0.21954 0.21994 0.22004 0.22142 Eigenvalues --- 0.22209 0.22635 0.23319 0.23530 0.24092 Eigenvalues --- 0.24806 0.24921 0.25015 0.25359 0.25440 Eigenvalues --- 0.25976 0.26366 0.27398 0.27792 0.28615 Eigenvalues --- 0.29534 0.31901 0.32362 0.33440 0.34749 Eigenvalues --- 0.34767 0.34788 0.34806 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34821 Eigenvalues --- 0.34846 0.35042 0.35569 0.37058 0.38245 Eigenvalues --- 0.38249 0.38570 0.38700 0.39373 0.41101 Eigenvalues --- 0.41544 0.41584 0.41664 0.41750 0.41777 Eigenvalues --- 0.41785 0.41800 0.41877 0.42061 0.44343 Eigenvalues --- 0.47859 0.52973 0.70978 0.77343 0.83461 Eigenvalues --- 1.60696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 RFO step: Lambda=-2.31142189D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88074 0.15306 0.17486 -0.20866 Iteration 1 RMS(Cart)= 0.01987981 RMS(Int)= 0.00015687 Iteration 2 RMS(Cart)= 0.00029253 RMS(Int)= 0.00001388 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71769 0.00034 -0.00024 0.00263 0.00238 2.72008 R2 2.05983 0.00016 -0.00014 0.00035 0.00021 2.06004 R3 2.06518 0.00004 -0.00012 0.00016 0.00005 2.06523 R4 2.06569 -0.00003 -0.00010 -0.00018 -0.00028 2.06541 R5 2.56198 -0.00130 0.00113 -0.00159 -0.00045 2.56152 R6 2.84429 -0.00110 -0.00198 0.00369 0.00171 2.84600 R7 2.28764 -0.00153 0.00028 -0.00046 -0.00017 2.28746 R8 2.66456 0.00032 -0.00144 0.00211 0.00066 2.66523 R9 2.66356 -0.00217 -0.00011 -0.00095 -0.00106 2.66250 R10 2.64970 -0.00001 0.00008 0.00078 0.00085 2.65055 R11 2.81297 0.00006 -0.00061 -0.00013 -0.00075 2.81222 R12 2.62576 0.00005 0.00051 -0.00129 -0.00079 2.62497 R13 2.05209 0.00007 -0.00013 0.00026 0.00012 2.05221 R14 2.64947 -0.00074 0.00076 -0.00075 0.00001 2.64948 R15 2.05218 0.00018 -0.00032 0.00080 0.00049 2.05266 R16 2.66327 -0.00259 0.00028 0.00034 0.00063 2.66389 R17 2.81969 -0.00144 0.00101 -0.00470 -0.00369 2.81600 R18 2.84376 -0.00013 -0.00261 0.00371 0.00109 2.84485 R19 2.55947 -0.00082 -0.00048 -0.00145 -0.00193 2.55755 R20 2.28824 -0.00318 0.00153 -0.00152 0.00001 2.28826 R21 2.71688 0.00066 -0.00037 0.00348 0.00310 2.71998 R22 2.06047 -0.00002 -0.00003 -0.00008 -0.00010 2.06037 R23 2.06490 0.00018 -0.00024 0.00020 -0.00004 2.06486 R24 2.06557 0.00004 -0.00014 -0.00014 -0.00029 2.06528 R25 2.65260 -0.00062 0.00046 -0.00047 -0.00001 2.65260 R26 2.65095 -0.00006 -0.00034 0.00141 0.00107 2.65202 R27 2.63621 -0.00054 -0.00001 0.00014 0.00013 2.63634 R28 2.05354 -0.00003 -0.00007 0.00028 0.00021 2.05375 R29 2.63894 -0.00016 -0.00006 0.00076 0.00069 2.63964 R30 2.05374 -0.00003 -0.00001 0.00004 0.00003 2.05377 R31 2.63828 -0.00035 -0.00010 0.00052 0.00042 2.63870 R32 2.05351 -0.00001 -0.00001 -0.00002 -0.00003 2.05348 R33 2.63639 -0.00025 -0.00006 0.00018 0.00012 2.63651 R34 2.05403 -0.00005 0.00001 0.00008 0.00009 2.05413 R35 2.05407 -0.00002 -0.00027 0.00093 0.00067 2.05473 R36 2.65253 -0.00040 0.00017 0.00095 0.00112 2.65366 R37 2.65463 -0.00063 0.00031 0.00003 0.00034 2.65497 R38 2.63603 -0.00039 -0.00006 0.00007 0.00001 2.63604 R39 2.05347 -0.00001 -0.00006 0.00016 0.00010 2.05356 R40 2.63731 -0.00003 -0.00026 0.00100 0.00074 2.63805 R41 2.05379 -0.00003 -0.00002 0.00006 0.00004 2.05383 R42 2.63953 -0.00048 -0.00003 0.00021 0.00018 2.63972 R43 2.05351 -0.00002 -0.00001 0.00005 0.00004 2.05355 R44 2.63326 0.00010 -0.00028 0.00101 0.00073 2.63399 R45 2.05374 0.00000 -0.00003 0.00008 0.00005 2.05379 R46 2.05393 0.00001 -0.00016 0.00022 0.00006 2.05399 A1 1.83912 0.00015 -0.00112 0.00332 0.00220 1.84133 A2 1.92419 0.00055 -0.00066 0.00159 0.00093 1.92512 A3 1.92629 0.00027 -0.00025 0.00053 0.00028 1.92657 A4 1.93391 -0.00020 0.00043 -0.00149 -0.00106 1.93285 A5 1.93623 -0.00029 0.00066 -0.00179 -0.00113 1.93510 A6 1.90369 -0.00045 0.00086 -0.00197 -0.00111 1.90258 A7 2.00331 0.00114 -0.00148 0.00172 0.00024 2.00355 A8 1.95796 -0.00265 0.00074 -0.00057 0.00017 1.95814 A9 2.15091 0.00281 0.00041 0.00149 0.00191 2.15282 A10 2.17431 -0.00016 -0.00120 -0.00091 -0.00210 2.17221 A11 2.07750 0.00205 -0.00246 -0.00024 -0.00275 2.07475 A12 2.09816 -0.00197 0.00106 0.00040 0.00140 2.09956 A13 2.10524 -0.00008 0.00123 0.00093 0.00215 2.10739 A14 2.05929 -0.00049 -0.00079 0.00014 -0.00065 2.05865 A15 2.14818 -0.00020 -0.00087 -0.00202 -0.00289 2.14529 A16 2.07460 0.00070 0.00161 0.00188 0.00348 2.07808 A17 2.11746 -0.00004 -0.00008 -0.00055 -0.00064 2.11682 A18 2.07468 0.00010 0.00000 0.00099 0.00099 2.07566 A19 2.09092 -0.00006 0.00006 -0.00039 -0.00034 2.09059 A20 2.11765 -0.00067 0.00098 -0.00084 0.00014 2.11780 A21 2.09097 0.00039 -0.00079 0.00121 0.00041 2.09139 A22 2.07448 0.00029 -0.00023 -0.00027 -0.00051 2.07397 A23 2.05914 0.00060 -0.00165 0.00323 0.00158 2.06071 A24 2.07021 0.00376 -0.00167 0.00196 0.00024 2.07045 A25 2.15221 -0.00434 0.00295 -0.00418 -0.00129 2.15092 A26 2.10618 0.00069 0.00035 -0.00290 -0.00254 2.10363 A27 2.09684 0.00095 -0.00115 -0.00138 -0.00258 2.09426 A28 2.07906 -0.00163 0.00083 0.00356 0.00432 2.08339 A29 1.94786 -0.00028 0.00128 0.00424 0.00551 1.95337 A30 2.17608 -0.00079 -0.00242 -0.00072 -0.00315 2.17293 A31 2.15924 0.00106 0.00119 -0.00352 -0.00235 2.15689 A32 2.00490 0.00055 -0.00061 0.00246 0.00185 2.00675 A33 1.83810 0.00055 -0.00183 0.00474 0.00290 1.84100 A34 1.92487 0.00038 -0.00012 -0.00020 -0.00032 1.92454 A35 1.92844 -0.00016 -0.00006 -0.00126 -0.00132 1.92712 A36 1.93377 -0.00025 0.00045 -0.00072 -0.00027 1.93350 A37 1.93517 -0.00025 0.00077 -0.00080 -0.00003 1.93514 A38 1.90313 -0.00025 0.00073 -0.00160 -0.00088 1.90225 A39 2.09599 0.00158 -0.00237 0.00529 0.00291 2.09890 A40 2.11479 -0.00206 0.00331 -0.00675 -0.00345 2.11134 A41 2.07083 0.00051 -0.00112 0.00167 0.00055 2.07138 A42 2.10730 -0.00045 0.00092 -0.00172 -0.00080 2.10650 A43 2.08343 0.00001 0.00027 -0.00032 -0.00005 2.08338 A44 2.09224 0.00045 -0.00125 0.00212 0.00087 2.09311 A45 2.09660 0.00020 -0.00025 0.00085 0.00060 2.09720 A46 2.08892 -0.00004 -0.00009 -0.00050 -0.00059 2.08833 A47 2.09765 -0.00015 0.00033 -0.00035 -0.00001 2.09764 A48 2.08721 0.00021 -0.00048 0.00051 0.00004 2.08725 A49 2.09819 -0.00011 0.00023 0.00006 0.00029 2.09849 A50 2.09777 -0.00011 0.00024 -0.00057 -0.00033 2.09745 A51 2.09965 -0.00031 0.00048 -0.00086 -0.00039 2.09926 A52 2.09645 0.00009 -0.00005 0.00014 0.00008 2.09654 A53 2.08704 0.00022 -0.00043 0.00072 0.00030 2.08734 A54 2.10470 -0.00015 0.00041 -0.00040 0.00001 2.10471 A55 2.08700 -0.00030 0.00074 -0.00130 -0.00057 2.08643 A56 2.09120 0.00046 -0.00120 0.00182 0.00061 2.09182 A57 2.09938 0.00030 -0.00088 0.00172 0.00084 2.10022 A58 2.11427 -0.00047 0.00124 -0.00074 0.00051 2.11478 A59 2.06809 0.00018 -0.00072 -0.00029 -0.00099 2.06710 A60 2.10768 -0.00004 0.00038 0.00039 0.00077 2.10845 A61 2.08369 -0.00006 0.00012 -0.00017 -0.00005 2.08363 A62 2.09148 0.00011 -0.00053 -0.00017 -0.00071 2.09077 A63 2.09755 0.00003 -0.00001 0.00006 0.00005 2.09760 A64 2.08894 -0.00005 0.00003 -0.00029 -0.00026 2.08868 A65 2.09669 0.00002 -0.00002 0.00023 0.00020 2.09690 A66 2.08752 -0.00009 -0.00006 -0.00054 -0.00060 2.08692 A67 2.09784 0.00007 0.00001 0.00042 0.00043 2.09827 A68 2.09782 0.00002 0.00005 0.00012 0.00017 2.09800 A69 2.09814 0.00003 -0.00002 0.00053 0.00052 2.09865 A70 2.09594 0.00004 -0.00014 0.00014 -0.00001 2.09593 A71 2.08908 -0.00008 0.00016 -0.00067 -0.00052 2.08857 A72 2.10736 -0.00011 0.00041 -0.00013 0.00027 2.10764 A73 2.08466 0.00005 0.00003 0.00015 0.00017 2.08484 A74 2.09094 0.00007 -0.00048 0.00008 -0.00041 2.09053 D1 3.14006 -0.00009 -0.00015 0.00076 0.00061 3.14068 D2 -1.05557 0.00005 -0.00063 0.00175 0.00112 -1.05445 D3 1.04865 0.00003 -0.00015 0.00066 0.00052 1.04917 D4 -3.10167 0.00010 0.00111 0.01038 0.01147 -3.09020 D5 0.03993 0.00009 0.00150 0.01624 0.01775 0.05768 D6 -2.17262 -0.00022 0.01694 0.00157 0.01851 -2.15411 D7 1.04110 -0.00026 0.02006 -0.01559 0.00447 1.04556 D8 0.96896 -0.00020 0.01652 -0.00438 0.01214 0.98111 D9 -2.10050 -0.00024 0.01964 -0.02155 -0.00190 -2.10240 D10 -3.03721 0.00004 0.00390 -0.02031 -0.01639 -3.05360 D11 0.15569 -0.00010 0.00508 -0.02028 -0.01519 0.14050 D12 0.03195 -0.00000 0.00078 -0.00310 -0.00231 0.02964 D13 -3.05833 -0.00014 0.00195 -0.00307 -0.00112 -3.05945 D14 3.00907 0.00036 -0.00325 0.01917 0.01591 3.02498 D15 -0.18358 0.00055 -0.00263 0.00274 0.00016 -0.18342 D16 -0.05924 0.00024 0.00003 0.00178 0.00180 -0.05744 D17 3.03129 0.00043 0.00065 -0.01465 -0.01394 3.01735 D18 0.00972 -0.00004 -0.00179 0.00452 0.00273 0.01244 D19 -3.11504 -0.00010 0.00065 0.00166 0.00231 -3.11272 D20 3.10221 0.00007 -0.00298 0.00438 0.00140 3.10361 D21 -0.02254 0.00000 -0.00054 0.00152 0.00098 -0.02155 D22 -2.32932 0.00015 0.01285 0.01764 0.03049 -2.29883 D23 0.87097 0.00002 0.01901 0.00366 0.02267 0.89364 D24 0.86401 0.00004 0.01410 0.01772 0.03182 0.89583 D25 -2.21888 -0.00008 0.02026 0.00373 0.02399 -2.19489 D26 -0.02515 -0.00018 0.00197 -0.00446 -0.00249 -0.02763 D27 3.10284 0.00019 -0.00249 0.00503 0.00256 3.10540 D28 3.09945 -0.00012 -0.00049 -0.00156 -0.00206 3.09739 D29 -0.05575 0.00026 -0.00495 0.00793 0.00299 -0.05276 D30 -0.00157 0.00044 -0.00105 0.00282 0.00177 0.00020 D31 3.08088 0.00069 -0.00872 0.02090 0.01225 3.09313 D32 -3.12968 0.00007 0.00337 -0.00659 -0.00324 -3.13292 D33 -0.04723 0.00032 -0.00430 0.01149 0.00724 -0.03998 D34 0.04319 -0.00044 0.00003 -0.00151 -0.00148 0.04172 D35 -3.04786 -0.00071 -0.00056 0.01490 0.01437 -3.03348 D36 -3.03627 -0.00101 0.00818 -0.02074 -0.01254 -3.04881 D37 0.15587 -0.00127 0.00759 -0.00434 0.00331 0.15918 D38 1.01421 -0.00106 -0.01255 -0.01142 -0.02397 0.99024 D39 -2.06626 -0.00163 -0.00874 -0.01553 -0.02426 -2.09051 D40 -2.18989 -0.00060 -0.02076 0.00797 -0.01280 -2.20269 D41 1.01284 -0.00117 -0.01695 0.00386 -0.01309 0.99974 D42 1.14154 -0.00057 -0.00875 -0.01322 -0.02196 1.11959 D43 -2.00263 -0.00123 -0.00461 -0.01305 -0.01766 -2.02029 D44 -2.05032 -0.00032 -0.00813 -0.02959 -0.03772 -2.08804 D45 1.08869 -0.00098 -0.00399 -0.02941 -0.03342 1.05527 D46 -3.11101 -0.00031 0.00234 -0.00978 -0.00743 -3.11843 D47 0.03314 0.00034 -0.00170 -0.00996 -0.01168 0.02146 D48 3.13697 -0.00010 0.00045 -0.00402 -0.00358 3.13339 D49 -1.05908 0.00013 -0.00016 -0.00223 -0.00238 -1.06146 D50 1.04628 -0.00004 0.00064 -0.00519 -0.00455 1.04173 D51 -3.09635 -0.00014 0.00081 0.00086 0.00166 -3.09469 D52 0.06765 -0.00026 0.00357 -0.00318 0.00038 0.06803 D53 -0.01436 0.00032 -0.00276 0.00456 0.00180 -0.01256 D54 -3.13355 0.00020 -0.00001 0.00052 0.00052 -3.13302 D55 3.09320 0.00031 -0.00179 0.00145 -0.00035 3.09285 D56 -0.02280 -0.00006 0.00122 -0.00413 -0.00292 -0.02571 D57 0.01188 -0.00029 0.00200 -0.00272 -0.00072 0.01116 D58 -3.10412 -0.00066 0.00502 -0.00831 -0.00328 -3.10740 D59 0.00732 -0.00012 0.00139 -0.00220 -0.00082 0.00651 D60 -3.12980 -0.00010 0.00171 -0.00285 -0.00114 -3.13094 D61 3.12639 -0.00000 -0.00136 0.00182 0.00046 3.12685 D62 -0.01073 0.00002 -0.00105 0.00117 0.00013 -0.01060 D63 0.00243 -0.00012 0.00079 -0.00205 -0.00126 0.00117 D64 3.14081 0.00003 -0.00031 -0.00021 -0.00052 3.14029 D65 3.13953 -0.00014 0.00047 -0.00140 -0.00093 3.13860 D66 -0.00528 0.00001 -0.00062 0.00043 -0.00019 -0.00547 D67 -0.00489 0.00015 -0.00154 0.00387 0.00233 -0.00256 D68 3.12683 0.00024 -0.00193 0.00351 0.00158 3.12841 D69 3.13992 -0.00000 -0.00044 0.00203 0.00159 3.14151 D70 -0.01154 0.00010 -0.00083 0.00167 0.00084 -0.01070 D71 -0.00238 0.00007 0.00012 -0.00145 -0.00133 -0.00371 D72 3.11356 0.00042 -0.00288 0.00410 0.00122 3.11478 D73 -3.13415 -0.00003 0.00051 -0.00109 -0.00059 -3.13474 D74 -0.01822 0.00032 -0.00249 0.00446 0.00197 -0.01625 D75 -3.09270 -0.00011 0.00362 -0.00956 -0.00594 -3.09864 D76 0.07677 -0.00016 0.00539 -0.01156 -0.00617 0.07060 D77 -0.00827 -0.00001 -0.00232 0.00404 0.00172 -0.00655 D78 -3.12199 -0.00006 -0.00056 0.00204 0.00149 -3.12050 D79 3.08754 0.00018 -0.00457 0.01271 0.00814 3.09568 D80 -0.03141 0.00009 -0.00164 0.00754 0.00591 -0.02550 D81 0.00362 0.00006 0.00150 -0.00110 0.00040 0.00403 D82 -3.11533 -0.00004 0.00443 -0.00627 -0.00183 -3.11716 D83 0.00835 -0.00004 0.00137 -0.00366 -0.00229 0.00606 D84 -3.12868 -0.00002 0.00116 -0.00246 -0.00130 -3.12998 D85 3.12195 0.00001 -0.00040 -0.00166 -0.00206 3.11989 D86 -0.01508 0.00004 -0.00061 -0.00046 -0.00107 -0.01615 D87 -0.00360 0.00005 0.00045 0.00027 0.00072 -0.00288 D88 3.13863 0.00002 -0.00049 0.00097 0.00049 3.13912 D89 3.13341 0.00002 0.00066 -0.00093 -0.00027 3.13314 D90 -0.00754 -0.00001 -0.00028 -0.00023 -0.00051 -0.00805 D91 -0.00102 0.00000 -0.00127 0.00266 0.00139 0.00037 D92 3.13260 -0.00001 -0.00160 0.00225 0.00065 3.13325 D93 3.13993 0.00003 -0.00033 0.00196 0.00162 3.14156 D94 -0.00963 0.00002 -0.00066 0.00155 0.00089 -0.00874 D95 0.00097 -0.00005 0.00028 -0.00224 -0.00196 -0.00099 D96 3.11984 0.00004 -0.00266 0.00295 0.00029 3.12013 D97 -3.13268 -0.00005 0.00061 -0.00184 -0.00123 -3.13391 D98 -0.01381 0.00005 -0.00233 0.00335 0.00102 -0.01279 Item Value Threshold Converged? Maximum Force 0.004345 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.099600 0.001800 NO RMS Displacement 0.019852 0.001200 NO Predicted change in Energy=-1.157550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594083 0.943887 0.119070 2 8 0 0.665587 0.986372 1.556067 3 6 0 1.224156 -0.107226 2.130020 4 6 0 1.205137 -0.032666 3.634092 5 6 0 2.423135 -0.141301 4.336835 6 6 0 2.372705 -0.177763 5.738063 7 6 0 1.162584 -0.124111 6.417954 8 6 0 -0.054023 0.001572 5.732534 9 6 0 -0.018204 0.072441 4.325100 10 6 0 -1.289359 0.348080 3.567139 11 8 0 -1.600068 -0.659294 2.718412 12 6 0 -2.790377 -0.450103 1.936656 13 1 0 -2.887664 -1.337969 1.311370 14 1 0 -3.658464 -0.339745 2.591018 15 1 0 -2.690634 0.449046 1.323459 16 8 0 -1.959692 1.348619 3.692983 17 6 0 -1.320422 -0.009768 6.517832 18 6 0 -1.522319 0.922204 7.547890 19 6 0 -2.680062 0.884639 8.325383 20 6 0 -3.651840 -0.090874 8.090497 21 6 0 -3.456336 -1.028227 7.074177 22 6 0 -2.299517 -0.990226 6.295164 23 1 0 -2.142731 -1.738654 5.522160 24 1 0 -4.201206 -1.798630 6.891943 25 1 0 -4.553513 -0.121985 8.696166 26 1 0 -2.823562 1.620640 9.112057 27 1 0 -0.775065 1.691241 7.724881 28 1 0 1.148752 -0.188013 7.502208 29 1 0 3.302794 -0.233803 6.295876 30 6 0 3.748722 -0.152501 3.660578 31 6 0 4.703314 -1.129209 3.987273 32 6 0 5.967115 -1.118579 3.396904 33 6 0 6.302299 -0.126339 2.473912 34 6 0 5.362943 0.853186 2.143143 35 6 0 4.099100 0.840809 2.730817 36 1 0 3.380940 1.618163 2.483082 37 1 0 5.617616 1.634095 1.431455 38 1 0 7.287443 -0.116127 2.015347 39 1 0 6.688085 -1.889778 3.655129 40 1 0 4.442080 -1.916186 4.689654 41 8 0 1.687809 -1.028071 1.495736 42 1 0 0.126014 1.882770 -0.177215 43 1 0 1.596445 0.859348 -0.308119 44 1 0 -0.005139 0.090038 -0.207203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439402 0.000000 3 C 2.354942 1.355499 0.000000 4 C 3.698977 2.376498 1.506039 0.000000 5 C 4.723622 3.477541 2.511721 1.410378 0.000000 6 C 5.999557 4.664606 3.787098 2.410593 1.402609 7 C 6.414029 5.011799 4.288410 2.785689 2.433176 8 C 5.728785 4.350924 3.824093 2.447471 2.846875 9 C 4.338779 2.995059 2.528659 1.408936 2.450705 10 C 3.973855 2.876394 2.930934 2.524275 3.822896 11 O 3.760461 3.031905 2.937214 3.016672 4.367352 12 C 4.086734 3.761914 4.033786 4.361155 5.747775 13 H 4.330244 4.253002 4.369437 4.883633 6.228164 14 H 5.083541 4.639733 4.909843 4.983665 6.330331 15 H 3.533382 3.406911 4.035538 4.555009 5.964862 16 O 4.411171 3.404368 3.833957 3.453630 4.673711 17 C 6.746773 5.436510 5.073192 3.833397 4.334544 18 C 7.724442 6.379106 6.160858 4.865039 5.196973 19 C 8.835560 7.551646 7.389806 6.159905 6.557720 20 C 9.090778 7.905657 7.700837 6.591901 7.141278 21 C 8.286654 7.176238 6.870221 5.878321 6.545827 22 C 7.089278 5.929403 5.526698 4.503424 5.182583 23 H 6.624165 5.571562 5.050158 4.205165 4.980327 24 H 8.740024 7.740380 7.414265 6.554447 7.290899 25 H 10.059842 8.913387 8.746197 7.667765 8.226649 26 H 9.644279 8.346822 8.253386 6.997995 7.309926 27 H 7.764115 6.373899 6.207563 4.860824 5.006551 28 H 7.489966 6.080232 5.373325 3.871645 3.412598 29 H 6.846679 5.559629 4.657372 3.394954 2.149465 30 C 4.867864 3.902784 2.952642 2.546544 1.488163 31 C 6.012197 5.166206 4.074111 3.682986 2.509457 32 C 6.623250 5.993805 5.012334 4.889979 3.794514 33 C 6.266929 5.818340 5.089809 5.228370 4.303326 34 C 5.181422 4.735774 4.248779 4.504999 3.800495 35 C 4.372299 3.631837 3.086265 3.154978 2.520455 36 H 3.716150 2.937968 2.784481 2.963811 2.729378 37 H 5.237808 4.995765 4.777309 5.205735 4.668830 38 H 7.037085 6.728701 6.064378 6.294580 5.389938 39 H 7.594092 6.996341 5.946257 5.788957 4.659581 40 H 6.623997 5.701413 4.492115 3.890971 2.711243 41 O 2.641982 2.259770 1.210474 2.407566 3.065764 42 H 1.090125 2.024582 3.238724 4.399939 5.454380 43 H 1.092871 2.087539 2.649035 4.060768 4.822894 44 H 1.092968 2.088638 2.648149 4.029314 5.157355 6 7 8 9 10 6 C 0.000000 7 C 1.389073 0.000000 8 C 2.433351 1.402045 0.000000 9 C 2.788460 2.411002 1.409672 0.000000 10 C 4.289538 3.789741 2.516954 1.505430 0.000000 11 O 5.013291 4.648148 3.451366 2.370480 1.353395 12 C 6.417342 5.984497 4.701099 3.696304 2.355552 13 H 6.972314 6.629869 5.419463 4.393817 3.238183 14 H 6.804787 6.159094 4.793497 4.053200 2.653030 15 H 6.746779 6.413243 5.156733 4.036529 2.647237 16 O 5.028107 4.398069 3.099335 2.407816 1.210893 17 C 3.778287 2.487643 1.490164 2.551589 2.972476 18 C 4.433578 3.095195 2.509776 3.656616 4.028681 19 C 5.775239 4.407016 3.794569 4.873133 4.986265 20 C 6.468125 5.096782 4.302654 5.235284 5.121989 21 C 6.040382 4.752102 3.799504 4.537582 4.346185 22 C 4.774946 3.570907 2.518424 3.196061 3.202125 23 H 4.782484 3.786067 2.726783 3.037537 2.984092 24 H 6.868403 5.639054 4.667343 5.252343 4.913404 25 H 7.531665 6.153374 5.389230 6.301829 6.097752 26 H 6.451301 5.117783 4.659711 5.760375 5.892309 27 H 4.165223 2.959399 2.710043 3.840816 4.399478 28 H 2.147178 1.086223 2.148105 3.394649 4.660102 29 H 1.085984 2.146493 3.411887 3.873857 5.373310 30 C 2.491988 3.780481 4.333314 3.831699 5.063751 31 C 3.066310 4.410806 5.191999 4.883730 6.186358 32 C 4.391576 5.761877 6.554693 6.172853 7.405166 33 C 5.108721 6.478591 7.144075 6.589018 7.684627 34 C 4.788301 6.072243 6.553815 5.858945 6.821732 35 C 3.614064 4.811360 5.192596 4.481553 5.475191 36 H 3.851855 4.841471 4.997126 4.163708 4.959837 37 H 5.688510 6.914028 7.302869 6.524907 7.343112 38 H 6.165797 7.543004 8.229729 7.664397 8.728406 39 H 5.088430 6.425103 7.304029 7.019507 8.285853 40 H 2.898894 4.117481 4.998033 4.897108 6.263891 41 O 4.380576 5.032022 4.695168 3.482371 3.879180 42 H 6.654617 6.971248 6.204550 4.854784 4.287043 43 H 6.183404 6.811423 6.320546 4.969208 4.858691 44 H 6.408748 6.730687 5.940597 4.532356 3.995180 11 12 13 14 15 11 O 0.000000 12 C 1.439353 0.000000 13 H 2.024419 1.090299 0.000000 14 H 2.086944 1.092677 1.796687 0.000000 15 H 2.088934 1.092900 1.797885 1.779211 0.000000 16 O 2.260715 2.647664 3.708230 2.636423 2.637831 17 C 3.864671 4.831339 5.597108 4.582051 5.391615 18 C 5.082425 5.914148 6.772498 5.543122 6.350778 19 C 5.915086 6.527598 7.360670 5.944688 7.015468 20 C 5.778596 6.224221 6.935112 5.505111 6.856255 21 C 4.749161 5.212662 5.799075 4.540217 5.986601 22 C 3.659495 4.419193 5.030412 3.998820 5.190601 23 H 3.052950 3.864666 4.294907 3.584129 4.766059 24 H 5.048007 5.325771 5.751556 4.573934 6.192083 25 H 6.689177 6.993375 7.667391 6.174250 7.625825 26 H 6.897371 7.468297 8.343152 6.860329 7.877345 27 H 5.591992 6.492333 7.400832 6.228599 6.796371 28 H 5.537402 6.823547 7.479407 6.874018 7.302306 29 H 6.084188 7.495086 8.024104 7.886463 7.817442 30 C 5.454729 6.769069 7.139029 7.486349 6.876722 31 C 6.446973 7.798822 8.051521 8.514230 8.016063 32 C 7.611409 8.903530 9.099708 9.690604 9.039538 33 C 7.924091 9.114286 9.342107 9.963736 9.084462 34 C 7.148570 8.259409 8.577035 9.110953 8.105265 35 C 5.893299 7.054222 7.454983 7.848124 6.945116 36 H 5.482027 6.531574 7.029012 7.307411 6.290912 37 H 7.681852 8.677181 9.010404 9.554386 8.393035 38 H 8.931807 10.083659 10.272355 10.963315 10.017992 39 H 8.431193 9.739972 9.873838 10.515988 9.943197 40 H 6.478667 7.876346 8.091494 8.515177 8.234149 41 O 3.527190 4.536806 4.589661 5.500552 4.624103 42 H 4.222097 4.291397 4.655245 5.188927 3.498728 43 H 4.656593 5.098812 5.249589 6.120203 4.605371 44 H 3.415336 3.556042 3.557277 4.621854 3.111864 16 17 18 19 20 16 O 0.000000 17 C 3.199009 0.000000 18 C 3.903003 1.403693 0.000000 19 C 4.710981 2.432247 1.395090 0.000000 20 C 4.926828 2.813426 2.419837 1.396835 0.000000 21 C 4.395658 2.430824 2.787294 2.413954 1.396338 22 C 3.515256 1.403391 2.414694 2.789574 2.420916 23 H 3.593139 2.157916 3.401273 3.876654 3.404254 24 H 5.016265 3.411584 3.874228 3.401258 2.157490 25 H 5.824297 3.900078 3.405438 2.158840 1.086654 26 H 5.494236 3.412867 2.151201 1.086806 2.158451 27 H 4.216270 2.155879 1.086799 2.154118 3.403740 28 H 5.151102 2.664130 2.892972 4.060544 4.837479 29 H 6.080532 4.633960 5.117187 6.415947 7.183873 30 C 5.902576 5.820696 6.637022 8.010327 8.625329 31 C 7.114906 6.628897 7.459544 8.797104 9.366066 32 C 8.307165 8.004864 8.802676 10.152658 10.752223 33 C 8.480691 8.629760 9.384527 10.767757 11.429443 34 C 7.501229 8.034299 8.753450 10.144507 10.841060 35 C 6.155696 6.666048 7.403457 8.789661 9.469492 36 H 5.482596 6.405636 7.083685 8.450224 9.155540 37 H 7.912749 8.758419 9.428481 10.813852 11.543015 38 H 9.511542 9.714887 10.454619 11.839309 12.513033 39 H 9.234322 8.710092 9.511655 10.829167 11.393972 40 H 7.254997 6.339013 7.197223 8.472783 8.967109 41 O 4.876558 5.942041 7.122996 8.329516 8.537041 42 H 4.428760 7.106162 7.957194 9.009134 9.301748 43 H 5.375343 7.473760 8.452663 9.634651 9.949079 44 H 4.540457 6.853177 7.945804 8.977284 9.065483 21 22 23 24 25 21 C 0.000000 22 C 1.395183 0.000000 23 H 2.153839 1.087318 0.000000 24 H 1.086997 2.150834 2.473302 0.000000 25 H 2.157758 3.405753 4.301140 2.488067 0.000000 26 H 3.401449 3.876356 4.963441 4.303280 2.490469 27 H 3.874033 3.399751 4.299613 4.960991 4.302075 28 H 4.700639 3.740462 4.142335 5.620371 5.826295 29 H 6.850014 5.653146 5.702364 7.688563 8.215561 30 C 8.020749 6.650114 6.378917 8.738010 9.710056 31 C 8.724624 7.374640 7.042417 9.390193 10.434415 32 C 10.115924 8.760912 8.406593 10.773696 11.821971 33 C 10.826208 9.451957 9.121946 11.516908 12.512598 34 C 10.277864 8.907903 8.629631 11.002554 11.925987 35 C 8.913063 7.549805 7.307919 9.652808 10.553676 36 H 8.650426 7.321424 7.142489 9.412835 10.226733 37 H 11.012033 9.655244 9.398526 11.747758 12.621875 38 H 11.910183 10.535211 10.191099 12.593691 13.595647 39 H 10.739713 9.410418 9.027290 11.360543 12.446312 40 H 8.298156 6.991723 6.639602 8.920218 10.009594 41 O 7.588230 6.239769 5.602683 8.024545 9.571901 42 H 8.595918 7.485252 7.123538 9.069208 10.230049 43 H 9.142856 7.886875 7.397513 9.618654 10.948157 44 H 8.135095 6.979393 6.382712 8.460019 10.000132 26 27 28 29 30 26 H 0.000000 27 H 2.474991 0.000000 28 H 4.652109 2.698564 0.000000 29 H 6.993002 4.730411 2.469257 0.000000 30 C 8.721099 6.354730 4.638882 2.673996 0.000000 31 C 9.512042 7.206753 5.086800 2.844795 1.404255 32 C 10.837080 8.490198 6.398132 4.035527 2.433947 33 C 11.419205 8.998075 7.200459 4.859629 2.815957 34 C 10.778386 8.338662 6.896599 4.761402 2.433049 35 C 9.447307 7.030036 5.703438 3.807695 1.404951 36 H 9.079602 6.689857 5.782436 4.239491 2.158012 37 H 11.412507 8.970890 7.755313 5.701758 3.413749 38 H 12.474457 10.043376 8.233732 5.849291 3.902647 39 H 11.514015 9.224164 6.955591 4.601738 3.414383 40 H 9.211750 7.031695 4.662944 2.590045 2.156461 41 O 9.239940 7.229292 6.088842 5.126440 3.114567 42 H 9.749835 7.955611 8.019206 7.514833 5.656412 43 H 10.433395 8.416959 7.892946 6.907919 4.626737 44 H 9.855702 8.128629 7.800243 7.303241 5.395371 31 32 33 34 35 31 C 0.000000 32 C 1.394934 0.000000 33 C 2.419248 1.395996 0.000000 34 C 2.786721 2.413462 1.396877 0.000000 35 C 2.413447 2.787894 2.419805 1.393848 0.000000 36 H 3.399899 3.874678 3.402603 2.151531 1.086925 37 H 3.873500 3.400347 2.157461 1.086820 2.150241 38 H 3.404783 2.157980 1.086690 2.158610 3.404871 39 H 2.151302 1.086842 2.157272 3.400875 3.874700 40 H 1.086699 2.152466 3.401982 3.873258 3.399367 41 O 3.912960 4.683491 4.802443 4.179100 3.291270 42 H 6.882343 7.476689 7.015089 5.819753 5.032668 43 H 5.661924 6.061530 5.554847 4.493910 3.936846 44 H 6.422595 7.079418 6.857038 5.909554 5.102979 36 37 38 39 40 36 H 0.000000 37 H 2.471618 0.000000 38 H 4.299686 2.488479 0.000000 39 H 4.961507 4.302129 2.488765 0.000000 40 H 4.299604 4.960065 4.299793 2.472950 0.000000 41 O 3.293037 4.747067 5.697151 5.514370 4.309973 42 H 4.212094 5.727770 7.751708 8.484088 7.533054 43 H 3.398679 4.449288 6.223945 7.013545 6.385840 44 H 4.586755 6.056789 7.626532 7.977251 6.912445 41 42 43 44 41 O 0.000000 42 H 3.702832 0.000000 43 H 2.612392 1.796301 0.000000 44 H 2.648819 1.797774 1.779633 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890263 3.570732 -0.682284 2 8 0 -1.246238 2.290733 -0.819080 3 6 0 -1.460413 1.433828 0.209133 4 6 0 -0.704312 0.142339 0.040257 5 6 0 -1.420887 -1.072414 0.048115 6 6 0 -0.688928 -2.267833 -0.002115 7 6 0 0.699525 -2.262309 -0.043234 8 6 0 1.423549 -1.061958 -0.069251 9 6 0 0.701570 0.148675 -0.052258 10 6 0 1.438788 1.450392 -0.220667 11 8 0 1.283595 2.261320 0.851708 12 6 0 1.938124 3.538989 0.747346 13 1 0 1.707864 4.060707 1.676616 14 1 0 3.016633 3.403783 0.635627 15 1 0 1.557936 4.092823 -0.114719 16 8 0 2.093264 1.746814 -1.195376 17 6 0 2.912228 -1.125526 -0.049683 18 6 0 3.602302 -1.849083 -1.034881 19 6 0 4.992280 -1.961063 -0.993657 20 6 0 5.714691 -1.357516 0.038333 21 6 0 5.036885 -0.643185 1.028317 22 6 0 3.646970 -0.529398 0.986798 23 1 0 3.124081 0.007200 1.774776 24 1 0 5.589338 -0.180423 1.842079 25 1 0 6.797285 -1.444997 0.072279 26 1 0 5.510203 -2.517002 -1.770724 27 1 0 3.045186 -2.308563 -1.847058 28 1 0 1.243653 -3.202409 -0.047678 29 1 0 -1.225476 -3.211754 -0.024291 30 6 0 -2.907749 -1.134279 0.041386 31 6 0 -3.587286 -1.961026 0.950590 32 6 0 -4.977948 -2.065578 0.919484 33 6 0 -5.714566 -1.350557 -0.026530 34 6 0 -5.050277 -0.527506 -0.938984 35 6 0 -3.660917 -0.420727 -0.905962 36 1 0 -3.150273 0.206262 -1.632277 37 1 0 -5.614831 0.026901 -1.684028 38 1 0 -6.797781 -1.433325 -0.052803 39 1 0 -5.485832 -2.702575 1.638868 40 1 0 -3.021642 -2.504609 1.702574 41 8 0 -2.183947 1.686393 1.146126 42 1 0 -1.619869 4.130119 -1.578023 43 1 0 -2.973896 3.444914 -0.616876 44 1 0 -1.536161 4.080881 0.217126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3663453 0.1358321 0.1075640 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2234.3092194800 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.47D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002150 0.000350 -0.001103 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09513323 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518079 0.000341955 0.000818137 2 8 -0.000347551 -0.000865629 0.001516774 3 6 -0.000364641 -0.000650226 -0.002355971 4 6 0.000208038 0.000630561 -0.000849617 5 6 -0.000613548 0.000268457 0.001137182 6 6 0.000032447 0.000335027 -0.001131306 7 6 -0.000410925 0.000050954 -0.000697670 8 6 0.001057496 -0.000536727 0.000310917 9 6 0.000832191 0.000097241 0.000164644 10 6 -0.002502395 0.001772183 -0.001087455 11 8 0.000574979 -0.000609046 0.000479135 12 6 0.000829657 -0.000007901 0.000392320 13 1 0.000047743 0.000025976 0.000037492 14 1 -0.000249679 0.000075116 -0.000028748 15 1 -0.000063891 0.000061251 -0.000105688 16 8 0.001253494 -0.002468506 0.001514806 17 6 -0.000242276 0.001214052 0.000143627 18 6 -0.000592171 -0.000259476 0.000120207 19 6 0.000100266 -0.000482328 -0.000544238 20 6 0.000639652 0.000104311 -0.000376616 21 6 0.000090540 0.000131569 0.000101898 22 6 -0.000402258 0.000211149 -0.000638854 23 1 -0.000068286 0.000680720 -0.000339676 24 1 0.000011286 0.000099899 0.000059402 25 1 0.000035325 0.000039196 0.000025607 26 1 -0.000105277 -0.000033205 -0.000031648 27 1 -0.000000454 -0.000144848 -0.000122913 28 1 -0.000031102 -0.000048067 -0.000022500 29 1 0.000114046 -0.000249550 -0.000033727 30 6 0.001841600 -0.000587462 -0.000608614 31 6 -0.000262405 0.000296992 -0.000224110 32 6 -0.000324487 0.000373378 -0.000097525 33 6 -0.000553738 0.000145680 0.000047707 34 6 0.000406065 -0.000499752 0.000274112 35 6 -0.000423056 -0.000209921 0.000628057 36 1 -0.000076547 -0.000074877 -0.000027376 37 1 -0.000040807 0.000014994 0.000013182 38 1 -0.000043638 0.000002412 0.000002900 39 1 -0.000046412 0.000023632 -0.000011906 40 1 -0.000092960 0.000204347 0.000191821 41 8 -0.000509764 0.000630038 0.001541536 42 1 -0.000125879 0.000064448 0.000124693 43 1 -0.000093648 -0.000100280 -0.000214572 44 1 -0.000005110 -0.000067739 -0.000095427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502395 RMS 0.000637562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884563 RMS 0.000726605 Search for a local minimum. Step number 22 out of a maximum of 228 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 18 19 20 21 22 DE= -1.30D-04 DEPred=-1.16D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.2316D+00 3.1651D-01 Trust test= 1.12D+00 RLast= 1.06D-01 DXMaxT set to 7.32D-01 ITU= 1 1 0 -1 1 0 1 -1 1 1 0 1 1 0 0 0 -1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00184 0.00368 0.00370 0.00389 0.00650 Eigenvalues --- 0.00861 0.00929 0.01286 0.01298 0.01337 Eigenvalues --- 0.01412 0.01593 0.01716 0.01749 0.01762 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01768 0.01771 0.01783 0.01824 Eigenvalues --- 0.01996 0.02182 0.02442 0.02701 0.03413 Eigenvalues --- 0.06545 0.07427 0.09889 0.09935 0.10355 Eigenvalues --- 0.10376 0.15379 0.15592 0.15952 0.15983 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16020 0.16037 Eigenvalues --- 0.16047 0.16085 0.16237 0.16384 0.19046 Eigenvalues --- 0.21704 0.21983 0.21997 0.22004 0.22137 Eigenvalues --- 0.22636 0.22910 0.23450 0.23756 0.24138 Eigenvalues --- 0.24841 0.24942 0.25064 0.25349 0.25581 Eigenvalues --- 0.25917 0.26684 0.27451 0.27720 0.28613 Eigenvalues --- 0.29953 0.32309 0.32579 0.33139 0.34727 Eigenvalues --- 0.34772 0.34782 0.34806 0.34809 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34815 0.34825 Eigenvalues --- 0.34827 0.35145 0.35726 0.37341 0.38246 Eigenvalues --- 0.38249 0.38636 0.38769 0.39370 0.41082 Eigenvalues --- 0.41489 0.41606 0.41699 0.41758 0.41777 Eigenvalues --- 0.41798 0.41804 0.41892 0.41991 0.46810 Eigenvalues --- 0.47128 0.52849 0.70123 0.77176 0.80173 Eigenvalues --- 1.51863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 RFO step: Lambda=-3.42121263D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61099 0.08374 -0.20966 -0.35789 -0.12718 Iteration 1 RMS(Cart)= 0.04827085 RMS(Int)= 0.00047586 Iteration 2 RMS(Cart)= 0.00110769 RMS(Int)= 0.00004582 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72008 -0.00065 0.00177 0.00034 0.00211 2.72219 R2 2.06004 0.00008 -0.00006 0.00031 0.00025 2.06029 R3 2.06523 0.00001 0.00004 -0.00009 -0.00005 2.06518 R4 2.06541 0.00008 -0.00029 -0.00002 -0.00031 2.06510 R5 2.56152 -0.00139 0.00189 -0.00222 -0.00033 2.56119 R6 2.84600 -0.00131 0.00579 -0.00321 0.00258 2.84858 R7 2.28746 -0.00148 0.00013 -0.00101 -0.00088 2.28659 R8 2.66523 0.00008 -0.00002 0.00074 0.00072 2.66595 R9 2.66250 -0.00145 -0.00148 0.00115 -0.00031 2.66220 R10 2.65055 -0.00064 0.00249 -0.00283 -0.00036 2.65019 R11 2.81222 0.00026 -0.00253 0.00127 -0.00125 2.81097 R12 2.62497 0.00045 -0.00026 -0.00100 -0.00129 2.62368 R13 2.05221 0.00009 0.00006 0.00017 0.00023 2.05244 R14 2.64948 -0.00081 0.00193 -0.00215 -0.00022 2.64926 R15 2.05266 -0.00002 0.00023 -0.00000 0.00023 2.05289 R16 2.66389 -0.00260 0.00174 -0.00022 0.00154 2.66544 R17 2.81600 -0.00040 -0.00400 0.00095 -0.00306 2.81295 R18 2.84485 -0.00072 -0.00102 0.00041 -0.00061 2.84424 R19 2.55755 -0.00041 -0.00192 -0.00032 -0.00224 2.55531 R20 2.28826 -0.00258 0.00287 -0.00311 -0.00023 2.28802 R21 2.71998 -0.00060 0.00192 0.00094 0.00286 2.72285 R22 2.06037 -0.00005 -0.00015 -0.00008 -0.00022 2.06014 R23 2.06486 0.00019 -0.00043 0.00033 -0.00010 2.06476 R24 2.06528 0.00010 -0.00053 0.00009 -0.00043 2.06485 R25 2.65260 -0.00069 0.00120 -0.00090 0.00030 2.65289 R26 2.65202 -0.00033 0.00122 -0.00025 0.00098 2.65300 R27 2.63634 -0.00062 0.00109 -0.00156 -0.00046 2.63587 R28 2.05375 -0.00012 0.00036 -0.00037 -0.00001 2.05375 R29 2.63964 -0.00058 0.00137 -0.00129 0.00007 2.63971 R30 2.05377 -0.00003 0.00008 -0.00011 -0.00002 2.05374 R31 2.63870 -0.00052 0.00120 -0.00145 -0.00025 2.63844 R32 2.05348 -0.00002 -0.00008 0.00000 -0.00008 2.05340 R33 2.63651 -0.00044 0.00033 -0.00053 -0.00020 2.63631 R34 2.05413 -0.00009 0.00025 -0.00022 0.00002 2.05415 R35 2.05473 -0.00024 0.00145 -0.00120 0.00026 2.05499 R36 2.65366 -0.00101 0.00269 -0.00212 0.00057 2.65423 R37 2.65497 -0.00093 0.00184 -0.00198 -0.00013 2.65484 R38 2.63604 -0.00046 0.00049 -0.00086 -0.00038 2.63567 R39 2.05356 -0.00000 0.00017 -0.00004 0.00013 2.05370 R40 2.63805 -0.00031 0.00105 -0.00067 0.00037 2.63842 R41 2.05383 -0.00005 0.00011 -0.00013 -0.00002 2.05382 R42 2.63972 -0.00063 0.00104 -0.00128 -0.00024 2.63947 R43 2.05355 -0.00004 0.00006 -0.00008 -0.00002 2.05352 R44 2.63399 -0.00018 0.00066 -0.00031 0.00035 2.63434 R45 2.05379 -0.00001 0.00003 -0.00002 0.00002 2.05381 R46 2.05399 0.00000 0.00015 -0.00011 0.00005 2.05404 A1 1.84133 -0.00029 0.00263 -0.00129 0.00134 1.84267 A2 1.92512 0.00041 -0.00182 0.00324 0.00143 1.92654 A3 1.92657 0.00004 -0.00099 0.00074 -0.00025 1.92632 A4 1.93285 0.00005 -0.00079 -0.00005 -0.00084 1.93201 A5 1.93510 -0.00003 0.00017 -0.00103 -0.00086 1.93424 A6 1.90258 -0.00019 0.00078 -0.00153 -0.00074 1.90183 A7 2.00355 0.00077 -0.00393 0.00353 -0.00040 2.00315 A8 1.95814 -0.00276 0.00268 -0.00253 0.00010 1.95823 A9 2.15282 0.00241 -0.00305 0.00583 0.00273 2.15554 A10 2.17221 0.00036 0.00046 -0.00328 -0.00288 2.16934 A11 2.07475 0.00225 -0.00228 -0.00165 -0.00399 2.07077 A12 2.09956 -0.00177 -0.00096 0.00283 0.00181 2.10137 A13 2.10739 -0.00049 0.00349 -0.00084 0.00268 2.11007 A14 2.05865 -0.00029 -0.00143 0.00021 -0.00122 2.05743 A15 2.14529 0.00055 -0.00530 0.00282 -0.00249 2.14280 A16 2.07808 -0.00025 0.00686 -0.00298 0.00388 2.08196 A17 2.11682 0.00010 -0.00085 0.00033 -0.00054 2.11628 A18 2.07566 -0.00014 0.00112 -0.00014 0.00099 2.07665 A19 2.09059 0.00004 -0.00031 -0.00009 -0.00040 2.09018 A20 2.11780 -0.00057 0.00095 0.00075 0.00171 2.11950 A21 2.09139 0.00031 0.00020 -0.00071 -0.00052 2.09086 A22 2.07397 0.00025 -0.00110 -0.00007 -0.00118 2.07279 A23 2.06071 0.00017 0.00013 -0.00019 -0.00004 2.06068 A24 2.07045 0.00372 -0.00129 -0.00005 -0.00140 2.06905 A25 2.15092 -0.00388 0.00161 0.00015 0.00168 2.15260 A26 2.10363 0.00109 -0.00217 -0.00029 -0.00254 2.10110 A27 2.09426 0.00141 -0.01025 0.00492 -0.00551 2.08874 A28 2.08339 -0.00247 0.01146 -0.00392 0.00732 2.09071 A29 1.95337 -0.00149 0.00490 0.00008 0.00496 1.95833 A30 2.17293 -0.00039 -0.00325 -0.00001 -0.00328 2.16965 A31 2.15689 0.00188 -0.00161 -0.00007 -0.00170 2.15519 A32 2.00675 -0.00017 0.00077 0.00056 0.00133 2.00809 A33 1.84100 -0.00014 0.00141 0.00002 0.00142 1.84242 A34 1.92454 0.00028 -0.00333 0.00249 -0.00084 1.92370 A35 1.92712 0.00009 -0.00098 0.00003 -0.00096 1.92617 A36 1.93350 -0.00004 0.00072 -0.00056 0.00015 1.93365 A37 1.93514 -0.00006 0.00174 -0.00097 0.00078 1.93592 A38 1.90225 -0.00013 0.00042 -0.00094 -0.00052 1.90173 A39 2.09890 0.00108 0.00309 -0.00178 0.00131 2.10021 A40 2.11134 -0.00129 -0.00348 0.00300 -0.00049 2.11085 A41 2.07138 0.00023 0.00035 -0.00115 -0.00081 2.07058 A42 2.10650 -0.00024 -0.00056 0.00054 -0.00002 2.10648 A43 2.08338 -0.00003 0.00044 -0.00068 -0.00024 2.08314 A44 2.09311 0.00027 0.00017 0.00008 0.00025 2.09336 A45 2.09720 0.00011 0.00039 0.00025 0.00064 2.09785 A46 2.08833 0.00005 -0.00092 0.00029 -0.00062 2.08771 A47 2.09764 -0.00016 0.00053 -0.00055 -0.00002 2.09762 A48 2.08725 0.00020 -0.00031 0.00008 -0.00023 2.08701 A49 2.09849 -0.00015 0.00070 -0.00030 0.00041 2.09889 A50 2.09745 -0.00004 -0.00039 0.00022 -0.00017 2.09727 A51 2.09926 -0.00026 0.00022 -0.00044 -0.00022 2.09904 A52 2.09654 0.00006 0.00006 0.00002 0.00007 2.09661 A53 2.08734 0.00021 -0.00028 0.00043 0.00015 2.08749 A54 2.10471 -0.00004 -0.00003 0.00068 0.00065 2.10536 A55 2.08643 -0.00029 -0.00045 0.00021 -0.00024 2.08619 A56 2.09182 0.00033 0.00051 -0.00092 -0.00041 2.09141 A57 2.10022 -0.00006 0.00074 -0.00060 0.00006 2.10029 A58 2.11478 -0.00047 0.00245 -0.00134 0.00104 2.11582 A59 2.06710 0.00053 -0.00234 0.00150 -0.00088 2.06622 A60 2.10845 -0.00024 0.00155 -0.00079 0.00077 2.10922 A61 2.08363 -0.00007 0.00015 -0.00042 -0.00028 2.08336 A62 2.09077 0.00031 -0.00174 0.00128 -0.00046 2.09031 A63 2.09760 -0.00000 -0.00007 0.00006 -0.00001 2.09759 A64 2.08868 -0.00001 -0.00020 -0.00008 -0.00028 2.08840 A65 2.09690 0.00002 0.00027 0.00001 0.00029 2.09718 A66 2.08692 0.00002 -0.00067 0.00006 -0.00062 2.08630 A67 2.09827 0.00000 0.00040 0.00005 0.00046 2.09873 A68 2.09800 -0.00002 0.00027 -0.00012 0.00016 2.09816 A69 2.09865 -0.00008 0.00067 -0.00008 0.00059 2.09924 A70 2.09593 0.00009 -0.00017 0.00024 0.00007 2.09600 A71 2.08857 -0.00001 -0.00050 -0.00016 -0.00065 2.08791 A72 2.10764 -0.00023 0.00091 -0.00078 0.00014 2.10778 A73 2.08484 0.00005 -0.00002 0.00025 0.00022 2.08505 A74 2.09053 0.00018 -0.00089 0.00058 -0.00031 2.09022 D1 3.14068 -0.00012 0.00134 -0.00360 -0.00226 3.13841 D2 -1.05445 -0.00000 0.00097 -0.00269 -0.00172 -1.05617 D3 1.04917 0.00006 0.00012 -0.00201 -0.00189 1.04728 D4 -3.09020 -0.00015 -0.00424 -0.04138 -0.04561 -3.13581 D5 0.05768 -0.00036 0.00443 -0.04382 -0.03940 0.01828 D6 -2.15411 -0.00031 0.05514 -0.01096 0.04416 -2.10995 D7 1.04556 -0.00015 0.05070 -0.01758 0.03315 1.07872 D8 0.98111 -0.00009 0.04640 -0.00845 0.03791 1.01902 D9 -2.10240 0.00007 0.04196 -0.01507 0.02691 -2.07549 D10 -3.05360 0.00022 -0.00558 -0.00762 -0.01311 -3.06671 D11 0.14050 0.00004 -0.00859 -0.00870 -0.01722 0.12328 D12 0.02964 0.00002 -0.00128 -0.00084 -0.00207 0.02757 D13 -3.05945 -0.00017 -0.00429 -0.00193 -0.00618 -3.06563 D14 3.02498 0.00015 0.00681 0.00615 0.01291 3.03788 D15 -0.18342 0.00060 -0.01707 0.01834 0.00154 -0.18188 D16 -0.05744 0.00022 0.00248 -0.00057 0.00187 -0.05556 D17 3.01735 0.00067 -0.02139 0.01162 -0.00949 3.00786 D18 0.01244 -0.00012 0.00021 0.00136 0.00154 0.01399 D19 -3.11272 -0.00022 0.00365 -0.00550 -0.00188 -3.11460 D20 3.10361 0.00008 0.00271 0.00257 0.00532 3.10893 D21 -0.02155 -0.00001 0.00615 -0.00429 0.00190 -0.01966 D22 -2.29883 -0.00007 -0.01853 0.01038 -0.00812 -2.30695 D23 0.89364 -0.00002 -0.03401 0.02042 -0.01359 0.88006 D24 0.89583 -0.00025 -0.02132 0.00919 -0.01213 0.88369 D25 -2.19489 -0.00020 -0.03679 0.01923 -0.01760 -2.21249 D26 -0.02763 -0.00007 -0.00018 -0.00048 -0.00069 -0.02832 D27 3.10540 0.00009 0.00373 -0.00479 -0.00103 3.10437 D28 3.09739 0.00002 -0.00364 0.00644 0.00277 3.10017 D29 -0.05276 0.00018 0.00027 0.00213 0.00243 -0.05033 D30 0.00020 0.00035 0.00127 -0.00098 0.00034 0.00054 D31 3.09313 0.00035 0.00892 -0.00304 0.00598 3.09911 D32 -3.13292 0.00019 -0.00261 0.00329 0.00068 -3.13224 D33 -0.03998 0.00019 0.00503 0.00123 0.00631 -0.03367 D34 0.04172 -0.00040 -0.00248 0.00148 -0.00100 0.04072 D35 -3.03348 -0.00099 0.02157 -0.01097 0.01087 -3.02261 D36 -3.04881 -0.00063 -0.01044 0.00366 -0.00683 -3.05563 D37 0.15918 -0.00123 0.01361 -0.00879 0.00504 0.16422 D38 0.99024 -0.00085 -0.03432 -0.00184 -0.03618 0.95406 D39 -2.09051 -0.00138 -0.03320 -0.00317 -0.03639 -2.12690 D40 -2.20269 -0.00071 -0.02627 -0.00403 -0.03029 -2.23298 D41 0.99974 -0.00125 -0.02515 -0.00536 -0.03050 0.96925 D42 1.11959 -0.00045 -0.03472 -0.01475 -0.04943 1.07015 D43 -2.02029 -0.00136 -0.02863 -0.01631 -0.04492 -2.06521 D44 -2.08804 0.00013 -0.05852 -0.00256 -0.06110 -2.14914 D45 1.05527 -0.00078 -0.05243 -0.00413 -0.05659 0.99868 D46 -3.11843 -0.00014 0.00456 0.02282 0.02740 -3.09104 D47 0.02146 0.00076 -0.00143 0.02437 0.02293 0.04439 D48 3.13339 -0.00001 -0.00335 0.00227 -0.00107 3.13231 D49 -1.06146 0.00000 -0.00344 0.00293 -0.00051 -1.06197 D50 1.04173 0.00009 -0.00573 0.00340 -0.00233 1.03941 D51 -3.09469 -0.00020 0.00500 -0.00494 0.00005 -3.09465 D52 0.06803 -0.00026 0.00244 -0.00155 0.00089 0.06892 D53 -0.01256 0.00027 0.00376 -0.00350 0.00026 -0.01230 D54 -3.13302 0.00021 0.00120 -0.00010 0.00111 -3.13192 D55 3.09285 0.00029 -0.00300 0.00333 0.00032 3.09317 D56 -0.02571 0.00001 -0.00446 0.00476 0.00030 -0.02542 D57 0.01116 -0.00027 -0.00200 0.00204 0.00004 0.01119 D58 -3.10740 -0.00055 -0.00346 0.00348 0.00001 -3.10739 D59 0.00651 -0.00009 -0.00226 0.00230 0.00004 0.00655 D60 -3.13094 -0.00005 -0.00299 0.00302 0.00004 -3.13091 D61 3.12685 -0.00004 0.00031 -0.00112 -0.00081 3.12604 D62 -0.01060 0.00000 -0.00042 -0.00040 -0.00082 -0.01142 D63 0.00117 -0.00009 -0.00106 0.00042 -0.00064 0.00054 D64 3.14029 0.00003 0.00024 -0.00055 -0.00030 3.13999 D65 3.13860 -0.00013 -0.00033 -0.00030 -0.00063 3.13797 D66 -0.00547 -0.00001 0.00097 -0.00126 -0.00029 -0.00576 D67 -0.00256 0.00008 0.00280 -0.00187 0.00093 -0.00163 D68 3.12841 0.00020 0.00187 -0.00112 0.00075 3.12916 D69 3.14151 -0.00004 0.00150 -0.00090 0.00059 -3.14109 D70 -0.01070 0.00008 0.00057 -0.00016 0.00041 -0.01029 D71 -0.00371 0.00010 -0.00125 0.00062 -0.00063 -0.00434 D72 3.11478 0.00037 0.00019 -0.00081 -0.00061 3.11417 D73 -3.13474 -0.00001 -0.00033 -0.00012 -0.00045 -3.13519 D74 -0.01625 0.00026 0.00112 -0.00155 -0.00043 -0.01668 D75 -3.09864 0.00001 -0.00872 0.00285 -0.00585 -3.10449 D76 0.07060 -0.00008 -0.00703 -0.00017 -0.00718 0.06342 D77 -0.00655 -0.00007 0.00653 -0.00701 -0.00048 -0.00704 D78 -3.12050 -0.00015 0.00822 -0.01002 -0.00181 -3.12231 D79 3.09568 0.00000 0.01021 -0.00265 0.00756 3.10324 D80 -0.02550 -0.00007 0.01026 -0.00547 0.00479 -0.02071 D81 0.00403 0.00007 -0.00511 0.00727 0.00217 0.00620 D82 -3.11716 -0.00000 -0.00505 0.00444 -0.00060 -3.11776 D83 0.00606 0.00001 -0.00297 0.00159 -0.00138 0.00468 D84 -3.12998 0.00000 -0.00226 0.00122 -0.00104 -3.13103 D85 3.11989 0.00009 -0.00464 0.00459 -0.00004 3.11985 D86 -0.01615 0.00008 -0.00393 0.00422 0.00029 -0.01586 D87 -0.00288 0.00004 -0.00212 0.00369 0.00157 -0.00131 D88 3.13912 0.00001 0.00026 0.00020 0.00046 3.13958 D89 3.13314 0.00005 -0.00283 0.00406 0.00123 3.13437 D90 -0.00805 0.00002 -0.00045 0.00057 0.00012 -0.00793 D91 0.00037 -0.00004 0.00354 -0.00343 0.00011 0.00048 D92 3.13325 -0.00002 0.00301 -0.00300 0.00001 3.13326 D93 3.14156 -0.00001 0.00116 0.00006 0.00122 -3.14041 D94 -0.00874 0.00001 0.00062 0.00050 0.00112 -0.00762 D95 -0.00099 -0.00001 0.00011 -0.00212 -0.00201 -0.00300 D96 3.12013 0.00006 0.00006 0.00071 0.00078 3.12091 D97 -3.13391 -0.00003 0.00064 -0.00255 -0.00191 -3.13582 D98 -0.01279 0.00003 0.00059 0.00028 0.00087 -0.01192 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.185613 0.001800 NO RMS Displacement 0.048124 0.001200 NO Predicted change in Energy=-1.443488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663357 0.960161 0.124089 2 8 0 0.678406 0.979116 1.564407 3 6 0 1.205627 -0.128121 2.141444 4 6 0 1.185384 -0.050421 3.646709 5 6 0 2.408149 -0.137487 4.344924 6 6 0 2.363196 -0.155854 5.746500 7 6 0 1.155209 -0.107216 6.429169 8 6 0 -0.065887 -0.004038 5.748226 9 6 0 -0.037506 0.049028 4.339021 10 6 0 -1.306935 0.313943 3.575007 11 8 0 -1.580994 -0.665613 2.684034 12 6 0 -2.749912 -0.442092 1.871772 13 1 0 -2.818383 -1.308129 1.213148 14 1 0 -3.638622 -0.363301 2.502493 15 1 0 -2.641309 0.479353 1.294647 16 8 0 -2.004675 1.291437 3.728716 17 6 0 -1.325546 -0.012203 6.541299 18 6 0 -1.512135 0.907800 7.585127 19 6 0 -2.665264 0.870913 8.369042 20 6 0 -3.648376 -0.091653 8.127772 21 6 0 -3.468987 -1.016744 7.097523 22 6 0 -2.316596 -0.979806 6.312115 23 1 0 -2.172317 -1.719578 5.528230 24 1 0 -4.222917 -1.776867 6.909396 25 1 0 -4.546384 -0.122217 8.738816 26 1 0 -2.796259 1.597868 9.166222 27 1 0 -0.756605 1.667526 7.767101 28 1 0 1.145943 -0.157801 7.514295 29 1 0 3.295321 -0.196885 6.302451 30 6 0 3.728005 -0.149083 3.658992 31 6 0 4.697033 -1.106472 4.001299 32 6 0 5.953776 -1.099952 3.396455 33 6 0 6.267886 -0.131666 2.440890 34 6 0 5.314525 0.828517 2.094399 35 6 0 4.058088 0.821342 2.698256 36 1 0 3.329294 1.584095 2.436482 37 1 0 5.552082 1.591098 1.357356 38 1 0 7.247374 -0.124462 1.970337 39 1 0 6.685577 -1.855933 3.668789 40 1 0 4.452632 -1.875436 4.729332 41 8 0 1.651638 -1.060901 1.512858 42 1 0 0.212406 1.906192 -0.176462 43 1 0 1.680694 0.876030 -0.266115 44 1 0 0.072668 0.115513 -0.239061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440521 0.000000 3 C 2.355448 1.355325 0.000000 4 C 3.701708 2.377594 1.507405 0.000000 5 C 4.697295 3.459782 2.510273 1.410759 0.000000 6 C 5.978834 4.649363 3.786445 2.409872 1.402418 7 C 6.413676 5.007331 4.288072 2.783203 2.432047 8 C 5.752599 4.361755 3.826358 2.446263 2.847442 9 C 4.368870 3.012653 2.531029 1.408775 2.452765 10 C 4.025976 2.902852 2.926344 2.519833 3.820787 11 O 3.772740 3.010579 2.889387 2.993000 4.353244 12 C 4.083028 3.723932 3.977133 4.334785 5.728426 13 H 4.295778 4.193138 4.294975 4.851206 6.204439 14 H 5.090715 4.617231 4.863374 4.967711 6.325266 15 H 3.538672 3.367943 3.985599 4.522878 5.931417 16 O 4.496829 3.461315 3.852351 3.461760 4.679162 17 C 6.788359 5.456006 5.077302 3.832086 4.333618 18 C 7.771911 6.407232 6.171956 4.868874 5.192318 19 C 8.891959 7.582539 7.400327 6.162530 6.553619 20 C 9.151847 7.933811 7.707062 6.591424 7.140977 21 C 8.343453 7.197201 6.870544 5.874101 6.549093 22 C 7.136895 5.945431 5.525027 4.498001 5.186768 23 H 6.665343 5.578662 5.041187 4.195278 4.988376 24 H 8.798147 7.758048 7.410858 6.547935 7.296240 25 H 10.125535 8.943350 8.752770 7.667325 8.226303 26 H 9.702360 8.381154 8.266900 7.002525 7.303577 27 H 7.805914 6.403638 6.222758 4.868295 4.998504 28 H 7.489852 6.075553 5.373265 3.869278 3.411523 29 H 6.814554 5.538979 4.656772 3.395034 2.150003 30 C 4.808121 3.867838 2.943770 2.544565 1.487500 31 C 5.964417 5.141739 4.075064 3.684109 2.509182 32 C 6.552937 5.958897 5.006439 4.888938 3.794391 33 C 6.162013 5.765791 5.071109 5.224216 4.303829 34 C 5.053001 4.668744 4.219054 4.498000 3.800663 35 C 4.262606 3.568299 3.057459 3.148327 2.520549 36 H 3.583807 2.855472 2.743846 2.955104 2.730293 37 H 5.081207 4.916311 4.739429 5.196516 4.668820 38 H 6.923462 6.673380 6.044171 6.289947 5.390448 39 H 7.534084 6.967928 5.945416 5.788997 4.659034 40 H 6.603596 5.692978 4.504810 3.895852 2.710746 41 O 2.643874 2.260864 1.210010 2.406612 3.073369 42 H 1.090258 2.026636 3.240001 4.403596 5.425942 43 H 1.092845 2.089501 2.651480 4.051399 4.776828 44 H 1.092805 2.089312 2.647595 4.045353 5.150864 6 7 8 9 10 6 C 0.000000 7 C 1.388392 0.000000 8 C 2.433823 1.401929 0.000000 9 C 2.790402 2.411576 1.410489 0.000000 10 C 4.290216 3.792858 2.522735 1.505107 0.000000 11 O 5.019481 4.671686 3.481738 2.373194 1.352209 12 C 6.421785 6.010988 4.735269 3.699414 2.356858 13 H 6.980529 6.666221 5.462950 4.398436 3.239440 14 H 6.825572 6.202030 4.840277 4.063359 2.654375 15 H 6.728116 6.412560 5.167284 4.029042 2.647254 16 O 5.024380 4.385606 3.084732 2.405370 1.210769 17 C 3.776130 2.485106 1.488547 2.552024 2.984227 18 C 4.419286 3.079159 2.509439 3.667318 4.059044 19 C 5.763452 4.394981 3.793544 4.880745 5.013785 20 C 6.466342 5.095089 4.301644 5.235724 5.135614 21 C 6.048202 4.759950 3.798324 4.529930 4.342040 22 C 4.785318 3.581696 2.517099 3.185255 3.191389 23 H 4.802473 3.805763 2.725532 3.016555 2.949437 24 H 6.881634 5.651778 4.666062 5.240074 4.898222 25 H 7.529766 6.151655 5.388177 6.302182 6.111398 26 H 6.433507 5.100282 4.658726 5.771610 5.926908 27 H 4.140132 2.931690 2.710549 3.858545 4.439449 28 H 2.146347 1.086345 2.147365 3.394951 4.664456 29 H 1.086104 2.145735 3.412049 3.875986 5.374073 30 C 2.494082 3.780861 4.333539 3.831548 5.056884 31 C 3.065322 4.408807 5.191582 4.885192 6.184411 32 C 4.393894 5.762736 6.555014 6.172848 7.399251 33 C 5.116078 6.484322 7.146429 6.587376 7.672204 34 C 4.797622 6.079945 6.556861 5.855781 6.804463 35 C 3.622067 4.817534 5.195261 4.479115 5.459819 36 H 3.862252 4.850641 5.001706 4.160700 4.940055 37 H 5.699599 6.923875 7.306557 6.520108 7.320876 38 H 6.173783 7.549566 8.232299 7.662261 8.714550 39 H 5.088235 6.423603 7.303139 7.019824 8.282355 40 H 2.890906 4.109628 4.995728 4.900739 6.268849 41 O 4.387386 5.032501 4.690969 3.474528 3.859508 42 H 6.630190 6.969724 6.231240 4.888875 4.349388 43 H 6.138578 6.787468 6.324346 4.984317 4.898580 44 H 6.414601 6.759201 5.990083 4.579891 4.060763 11 12 13 14 15 11 O 0.000000 12 C 1.440868 0.000000 13 H 2.026688 1.090180 0.000000 14 H 2.087626 1.092622 1.796636 0.000000 15 H 2.089404 1.092670 1.798079 1.778649 0.000000 16 O 2.258519 2.647403 3.707823 2.628986 2.643761 17 C 3.920548 4.900827 5.683061 4.667498 5.431410 18 C 5.147920 5.999727 6.871589 5.654274 6.405368 19 C 5.987977 6.629153 7.481877 6.073475 7.085263 20 C 5.851307 6.329897 7.069705 5.631843 6.930500 21 C 4.813180 5.306201 5.927399 4.644358 6.049523 22 C 3.715212 4.493723 5.134107 4.079344 5.235415 23 H 3.090301 3.916028 4.382537 3.625552 4.793587 24 H 5.105715 5.415628 5.885547 4.664800 6.254391 25 H 6.763816 7.105345 7.812045 6.306653 7.707584 26 H 6.972731 7.574470 8.467390 6.997217 7.952155 27 H 5.653382 6.571048 7.487307 6.336117 6.845183 28 H 5.570052 6.862695 7.532835 6.931988 7.309806 29 H 6.090246 7.499059 8.032014 7.908662 7.796087 30 C 5.422436 6.726323 7.083837 7.459931 6.822992 31 C 6.429865 7.773884 8.018474 8.501874 7.980731 32 C 7.580828 8.860679 9.042176 9.662087 8.988175 33 C 7.870777 9.041070 9.244009 9.909407 9.003387 34 C 7.080132 8.166955 8.454943 9.041339 8.003550 35 C 5.831851 6.973393 7.350242 7.789804 6.853393 36 H 5.406791 6.432812 6.903292 7.235230 6.178376 37 H 7.598263 8.562803 8.859515 9.465731 8.268710 38 H 8.873685 10.002816 10.163360 10.901612 9.930116 39 H 8.409685 9.708587 9.831354 10.496536 9.903580 40 H 6.484717 7.880150 8.096484 8.527236 8.225940 41 O 3.460898 4.459303 4.486874 5.427050 4.566113 42 H 4.244161 4.299422 4.631259 5.211316 3.513363 43 H 4.660327 5.092963 5.215407 6.123418 4.612270 44 H 3.448078 3.568403 3.534664 4.638864 3.138521 16 17 18 19 20 16 O 0.000000 17 C 3.173534 0.000000 18 C 3.906620 1.403850 0.000000 19 C 4.705937 2.432155 1.394844 0.000000 20 C 4.895548 2.814027 2.420103 1.396872 0.000000 21 C 4.338291 2.431630 2.787632 2.413706 1.396205 22 C 3.453953 1.403909 2.414699 2.788848 2.420551 23 H 3.511776 2.158346 3.401438 3.876061 3.403897 24 H 4.944877 3.412373 3.874582 3.401115 2.157426 25 H 5.793083 3.900638 3.405672 2.159086 1.086612 26 H 5.503361 3.412557 2.150589 1.086794 2.158463 27 H 4.243545 2.155870 1.086796 2.154044 3.403988 28 H 5.133936 2.660109 2.864594 4.039078 4.833863 29 H 6.076938 4.630721 5.096785 6.398404 7.180376 30 C 5.911309 5.819348 6.632541 8.006176 8.624633 31 C 7.123002 6.627253 7.446803 8.785821 9.365014 32 C 8.316615 8.003861 8.792944 10.143904 10.751901 33 C 8.492289 8.630634 9.384689 10.767977 11.431294 34 C 7.513719 8.035688 8.761145 10.151353 10.843519 35 C 6.167652 6.666881 7.410558 8.795666 9.471156 36 H 5.496065 6.408215 7.099672 8.463960 9.158973 37 H 7.925763 8.760457 9.442202 10.826227 11.546368 38 H 9.523501 9.716031 10.455641 11.840380 12.515289 39 H 9.242835 8.707971 9.496231 10.815096 11.392357 40 H 7.261345 6.335788 7.174985 8.453069 8.964241 41 O 4.879768 5.937054 7.124443 8.329154 8.531511 42 H 4.532525 7.153590 8.013307 9.076256 9.373224 43 H 5.450979 7.494486 8.475680 9.667125 9.989631 44 H 4.630487 6.924204 8.022296 9.064565 9.159312 21 22 23 24 25 21 C 0.000000 22 C 1.395075 0.000000 23 H 2.153604 1.087453 0.000000 24 H 1.087010 2.150839 2.473026 0.000000 25 H 2.157500 3.405332 4.300653 2.487826 0.000000 26 H 3.401216 3.875617 4.962835 4.303191 2.490845 27 H 3.874359 3.399842 4.299914 4.961333 4.302306 28 H 4.712649 3.756342 4.170666 5.640207 5.822655 29 H 6.860041 5.666275 5.728270 7.706402 8.211808 30 C 8.023280 6.653297 6.385476 8.742537 9.709318 31 C 8.733758 7.385588 7.063666 9.405953 10.433292 32 C 10.123897 8.770095 8.423882 10.787217 11.821597 33 C 10.829325 9.455108 9.126344 11.520902 12.514487 34 C 10.275520 8.904671 8.621878 10.997045 11.928524 35 C 8.910049 7.545907 7.299519 9.646732 10.555359 36 H 8.643279 7.312331 7.123263 9.398878 10.230210 37 H 11.005909 9.647553 9.382063 11.735371 12.625388 38 H 11.913211 10.538130 10.194782 12.597314 13.597980 39 H 10.750610 9.423051 9.051983 11.379939 12.444593 40 H 8.312504 7.009266 6.674764 8.945811 10.006599 41 O 7.577020 6.227867 5.583879 8.009096 9.566142 42 H 8.660662 7.538333 7.167749 9.134899 10.307410 43 H 9.182862 7.918053 7.426797 9.663251 10.993715 44 H 8.225010 7.058769 6.455166 8.551818 10.099230 26 27 28 29 30 26 H 0.000000 27 H 2.474385 0.000000 28 H 4.620844 2.648664 0.000000 29 H 6.966324 4.694607 2.467776 0.000000 30 C 8.714783 6.347311 4.640095 2.679062 0.000000 31 C 9.494172 7.184601 5.084423 2.843843 1.404558 32 C 10.822734 8.472939 6.399962 4.040758 2.434571 33 C 11.418411 8.997171 7.209329 4.873607 2.816926 34 C 10.788299 8.351173 6.908340 4.778737 2.433248 35 C 9.456196 7.042051 5.712577 3.822149 1.404882 36 H 9.100109 6.716921 5.795291 4.256613 2.158103 37 H 11.431239 8.993898 7.770496 5.722221 3.413651 38 H 12.474845 10.043773 8.244031 5.864399 3.903604 39 H 11.491550 9.197662 6.954072 4.602439 3.414771 40 H 9.181299 6.994053 4.651933 2.575190 2.156619 41 O 9.242663 7.235987 6.090038 5.136966 3.122275 42 H 9.820024 8.006006 8.017438 7.476872 5.594131 43 H 10.465808 8.432049 7.866991 6.848666 4.544096 44 H 9.944218 8.197260 7.832060 7.298936 5.350357 31 32 33 34 35 31 C 0.000000 32 C 1.394734 0.000000 33 C 2.419236 1.396190 0.000000 34 C 2.785991 2.413086 1.396748 0.000000 35 C 2.413015 2.787918 2.420262 1.394033 0.000000 36 H 3.399782 3.874734 3.402820 2.151526 1.086949 37 H 3.872781 3.400152 2.157392 1.086828 2.150013 38 H 3.404907 2.158423 1.086678 2.158580 3.405284 39 H 2.150944 1.086832 2.157613 3.400700 3.874717 40 H 1.086770 2.152062 3.401889 3.872608 3.399051 41 O 3.933045 4.696579 4.799424 4.162311 3.277043 42 H 6.829474 7.400404 6.904509 5.687690 4.922416 43 H 5.589225 5.964743 5.420854 4.333476 3.800328 44 H 6.392077 7.020097 6.754552 5.781910 5.000960 36 37 38 39 40 36 H 0.000000 37 H 2.470901 0.000000 38 H 4.299746 2.488555 0.000000 39 H 4.961553 4.302273 2.489648 0.000000 40 H 4.299698 4.959423 4.299831 2.472079 0.000000 41 O 3.265519 4.719189 5.691965 5.533594 4.342205 42 H 4.079977 5.564533 7.630405 8.416738 7.506467 43 H 3.243959 4.258477 6.081992 6.927910 6.341033 44 H 4.463281 5.894903 7.511021 7.930224 6.916133 41 42 43 44 41 O 0.000000 42 H 3.705244 0.000000 43 H 2.630074 1.795868 0.000000 44 H 2.635587 1.797214 1.779007 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997279 3.507616 -0.724385 2 8 0 -1.287858 2.258289 -0.829291 3 6 0 -1.463562 1.415796 0.217724 4 6 0 -0.690564 0.132342 0.051926 5 6 0 -1.398985 -1.087624 0.043980 6 6 0 -0.657383 -2.276264 -0.018789 7 6 0 0.730422 -2.258388 -0.054990 8 6 0 1.446190 -1.052984 -0.064209 9 6 0 0.715382 0.153057 -0.034869 10 6 0 1.432614 1.466145 -0.198352 11 8 0 1.214984 2.300440 0.843309 12 6 0 1.820731 3.601924 0.719576 13 1 0 1.542676 4.141256 1.625280 14 1 0 2.906513 3.507321 0.642439 15 1 0 1.444815 4.113218 -0.169915 16 8 0 2.121242 1.753607 -1.151830 17 6 0 2.933605 -1.108742 -0.048045 18 6 0 3.625928 -1.849173 -1.019254 19 6 0 5.016355 -1.952353 -0.978556 20 6 0 5.738099 -1.323330 0.038630 21 6 0 5.058772 -0.591395 1.014424 22 6 0 3.668236 -0.486553 0.973796 23 1 0 3.144329 0.063836 1.751709 24 1 0 5.610530 -0.107937 1.816559 25 1 0 6.821172 -1.404304 0.072124 26 1 0 5.535332 -2.521793 -1.745055 27 1 0 3.069697 -2.328148 -1.820699 28 1 0 1.282195 -3.194074 -0.068435 29 1 0 -1.185331 -3.224853 -0.051522 30 6 0 -2.884908 -1.155867 0.038546 31 6 0 -3.559333 -2.005535 0.930734 32 6 0 -4.949846 -2.110909 0.905184 33 6 0 -5.692953 -1.372221 -0.017571 34 6 0 -5.034157 -0.526565 -0.912982 35 6 0 -3.644410 -0.420540 -0.886734 36 1 0 -3.139008 0.225347 -1.600078 37 1 0 -5.603116 0.046707 -1.640196 38 1 0 -6.776254 -1.454929 -0.039651 39 1 0 -5.452498 -2.766917 1.611017 40 1 0 -2.989023 -2.568078 1.665146 41 8 0 -2.172189 1.667263 1.165741 42 1 0 -1.750211 4.061562 -1.630346 43 1 0 -3.073769 3.329962 -0.661792 44 1 0 -1.675200 4.054398 0.165288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3666747 0.1359949 0.1074822 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2235.0849810888 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.47D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.001447 0.000169 -0.005131 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09521808 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539186 -0.000155862 0.001101428 2 8 0.000752586 -0.000111548 0.000575459 3 6 -0.000782825 -0.001450968 -0.001393277 4 6 0.000243759 0.000836155 -0.001296010 5 6 -0.001245751 0.000310127 0.000802336 6 6 0.000498974 -0.000088466 -0.001303911 7 6 -0.000701283 -0.000003865 -0.000207200 8 6 0.000931850 0.000109901 -0.000029903 9 6 0.001404213 -0.000109849 -0.000155090 10 6 -0.002727737 0.001914602 0.000081287 11 8 0.000462741 -0.001336314 -0.000617348 12 6 0.001128513 -0.000021227 0.001495749 13 1 0.000270262 -0.000062871 0.000120989 14 1 -0.000270549 0.000032333 -0.000076960 15 1 0.000077236 0.000159798 -0.000181956 16 8 0.000832600 -0.001401108 0.001293196 17 6 -0.001158787 0.000443204 0.000093428 18 6 -0.000433287 -0.000381631 -0.000132990 19 6 -0.000045972 -0.000424870 -0.000357329 20 6 0.000687532 0.000235776 -0.000333634 21 6 0.000273812 -0.000000288 -0.000047084 22 6 -0.000332516 0.000417508 -0.000452706 23 1 -0.000062554 0.000679286 -0.000261627 24 1 0.000036777 0.000101355 0.000060356 25 1 0.000027756 0.000086651 0.000054578 26 1 -0.000141104 -0.000029161 -0.000008624 27 1 -0.000045954 -0.000102414 -0.000087525 28 1 0.000005112 -0.000052526 -0.000133012 29 1 0.000095787 -0.000155495 -0.000109265 30 6 0.002303556 -0.000672060 -0.000553484 31 6 -0.000459888 0.000352936 0.000021276 32 6 -0.000215458 0.000458365 -0.000222198 33 6 -0.000613289 0.000083022 0.000236092 34 6 0.000291171 -0.000312937 0.000316012 35 6 -0.000210781 -0.000163253 0.000450498 36 1 0.000081466 -0.000046464 0.000085798 37 1 0.000011602 0.000033897 0.000032739 38 1 -0.000057536 -0.000037855 -0.000010951 39 1 -0.000033963 0.000019675 -0.000046863 40 1 -0.000112704 0.000178924 0.000088730 41 8 -0.000243987 0.000822668 0.000858982 42 1 -0.000065448 0.000061814 0.000352627 43 1 0.000098511 -0.000133011 0.000082934 44 1 -0.000015259 -0.000083955 -0.000185548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727737 RMS 0.000629612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832451 RMS 0.000792587 Search for a local minimum. Step number 23 out of a maximum of 228 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 19 20 21 22 23 DE= -8.49D-05 DEPred=-1.44D-04 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.2316D+00 5.0457D-01 Trust test= 5.88D-01 RLast= 1.68D-01 DXMaxT set to 7.32D-01 ITU= 1 1 1 0 -1 1 0 1 -1 1 1 0 1 1 0 0 0 -1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00259 0.00369 0.00370 0.00467 0.00576 Eigenvalues --- 0.00868 0.01159 0.01287 0.01298 0.01334 Eigenvalues --- 0.01466 0.01571 0.01635 0.01742 0.01762 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01769 0.01773 0.01780 0.01811 Eigenvalues --- 0.01900 0.02041 0.02487 0.02691 0.03384 Eigenvalues --- 0.06473 0.07435 0.09889 0.09942 0.10351 Eigenvalues --- 0.10379 0.15376 0.15605 0.15938 0.15981 Eigenvalues --- 0.15992 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16021 0.16045 Eigenvalues --- 0.16049 0.16155 0.16237 0.16368 0.19312 Eigenvalues --- 0.21711 0.21984 0.22000 0.22005 0.22190 Eigenvalues --- 0.22637 0.22825 0.23473 0.23721 0.24150 Eigenvalues --- 0.24834 0.24915 0.25055 0.25314 0.25570 Eigenvalues --- 0.25829 0.26634 0.27386 0.27963 0.28596 Eigenvalues --- 0.29688 0.32187 0.32437 0.33206 0.34702 Eigenvalues --- 0.34766 0.34781 0.34805 0.34810 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34816 0.34825 Eigenvalues --- 0.34829 0.35120 0.35477 0.37669 0.38245 Eigenvalues --- 0.38250 0.38628 0.38754 0.39185 0.41066 Eigenvalues --- 0.41499 0.41664 0.41689 0.41754 0.41777 Eigenvalues --- 0.41798 0.41842 0.41871 0.42000 0.45384 Eigenvalues --- 0.46885 0.52835 0.69339 0.76695 0.79883 Eigenvalues --- 1.50594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 RFO step: Lambda=-1.99420850D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76068 0.70488 -0.28583 -0.09233 -0.10940 RFO-DIIS coefs: 0.02200 Iteration 1 RMS(Cart)= 0.01200617 RMS(Int)= 0.00007797 Iteration 2 RMS(Cart)= 0.00010024 RMS(Int)= 0.00001982 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72219 -0.00134 0.00072 -0.00111 -0.00038 2.72181 R2 2.06029 -0.00002 0.00003 0.00006 0.00009 2.06038 R3 2.06518 0.00007 0.00006 -0.00005 0.00001 2.06519 R4 2.06510 0.00013 -0.00006 0.00009 0.00004 2.06514 R5 2.56119 -0.00125 0.00004 -0.00129 -0.00125 2.55995 R6 2.84858 -0.00135 0.00163 -0.00268 -0.00105 2.84753 R7 2.28659 -0.00117 0.00010 -0.00057 -0.00047 2.28612 R8 2.66595 0.00023 0.00039 -0.00023 0.00016 2.66611 R9 2.66220 -0.00098 -0.00054 0.00072 0.00019 2.66239 R10 2.65019 -0.00049 0.00086 -0.00205 -0.00121 2.64898 R11 2.81097 0.00069 -0.00034 0.00123 0.00090 2.81186 R12 2.62368 0.00087 -0.00015 0.00022 0.00005 2.62373 R13 2.05244 0.00003 0.00003 0.00010 0.00013 2.05257 R14 2.64926 -0.00080 0.00027 -0.00109 -0.00082 2.64844 R15 2.05289 -0.00013 0.00023 -0.00031 -0.00007 2.05282 R16 2.66544 -0.00279 0.00016 -0.00050 -0.00033 2.66511 R17 2.81295 0.00022 -0.00161 0.00236 0.00075 2.81370 R18 2.84424 -0.00101 0.00097 -0.00187 -0.00090 2.84334 R19 2.55531 0.00006 -0.00044 0.00057 0.00014 2.55544 R20 2.28802 -0.00145 0.00027 -0.00105 -0.00078 2.28724 R21 2.72285 -0.00173 0.00085 -0.00121 -0.00036 2.72248 R22 2.06014 -0.00004 -0.00001 -0.00009 -0.00009 2.06005 R23 2.06476 0.00018 -0.00002 0.00013 0.00011 2.06486 R24 2.06485 0.00024 -0.00007 0.00014 0.00007 2.06492 R25 2.65289 -0.00071 0.00005 -0.00018 -0.00013 2.65276 R26 2.65300 -0.00062 0.00046 -0.00063 -0.00016 2.65284 R27 2.63587 -0.00048 0.00038 -0.00103 -0.00066 2.63522 R28 2.05375 -0.00012 0.00017 -0.00035 -0.00019 2.05356 R29 2.63971 -0.00071 0.00050 -0.00109 -0.00059 2.63912 R30 2.05374 -0.00001 0.00003 -0.00006 -0.00002 2.05372 R31 2.63844 -0.00035 0.00047 -0.00102 -0.00055 2.63790 R32 2.05340 0.00001 -0.00001 0.00002 0.00002 2.05342 R33 2.63631 -0.00056 0.00016 -0.00043 -0.00027 2.63604 R34 2.05415 -0.00011 0.00007 -0.00018 -0.00011 2.05404 R35 2.05499 -0.00028 0.00053 -0.00111 -0.00058 2.05441 R36 2.65423 -0.00112 0.00075 -0.00174 -0.00098 2.65325 R37 2.65484 -0.00073 0.00044 -0.00133 -0.00088 2.65396 R38 2.63567 -0.00037 0.00020 -0.00052 -0.00032 2.63535 R39 2.05370 -0.00004 0.00005 -0.00005 -0.00000 2.05370 R40 2.63842 -0.00045 0.00043 -0.00066 -0.00023 2.63819 R41 2.05382 -0.00005 0.00004 -0.00009 -0.00005 2.05377 R42 2.63947 -0.00061 0.00033 -0.00090 -0.00057 2.63891 R43 2.05352 -0.00005 0.00003 -0.00007 -0.00004 2.05349 R44 2.63434 -0.00031 0.00036 -0.00036 -0.00000 2.63434 R45 2.05381 0.00000 0.00003 -0.00001 0.00002 2.05383 R46 2.05404 -0.00011 0.00008 -0.00015 -0.00007 2.05397 A1 1.84267 -0.00055 0.00122 -0.00186 -0.00064 1.84203 A2 1.92654 -0.00014 -0.00023 0.00068 0.00045 1.92699 A3 1.92632 0.00034 0.00001 0.00063 0.00064 1.92696 A4 1.93201 0.00027 -0.00043 0.00061 0.00018 1.93220 A5 1.93424 0.00012 -0.00030 0.00013 -0.00017 1.93406 A6 1.90183 -0.00004 -0.00024 -0.00020 -0.00044 1.90139 A7 2.00315 0.00050 -0.00024 0.00078 0.00053 2.00368 A8 1.95823 -0.00274 0.00041 -0.00160 -0.00121 1.95702 A9 2.15554 0.00170 -0.00071 0.00302 0.00229 2.15784 A10 2.16934 0.00104 0.00034 -0.00142 -0.00110 2.16823 A11 2.07077 0.00284 0.00008 -0.00090 -0.00087 2.06990 A12 2.10137 -0.00191 -0.00035 0.00166 0.00126 2.10263 A13 2.11007 -0.00094 0.00051 -0.00086 -0.00034 2.10974 A14 2.05743 -0.00034 -0.00002 -0.00013 -0.00014 2.05728 A15 2.14280 0.00171 -0.00127 0.00244 0.00116 2.14396 A16 2.08196 -0.00137 0.00127 -0.00217 -0.00091 2.08105 A17 2.11628 0.00038 -0.00025 0.00046 0.00021 2.11649 A18 2.07665 -0.00034 0.00033 -0.00042 -0.00009 2.07656 A19 2.09018 -0.00004 -0.00009 -0.00001 -0.00009 2.09009 A20 2.11950 -0.00074 -0.00040 0.00085 0.00046 2.11996 A21 2.09086 0.00036 0.00050 -0.00097 -0.00048 2.09038 A22 2.07279 0.00038 -0.00007 0.00007 -0.00001 2.07278 A23 2.06068 -0.00002 0.00098 -0.00164 -0.00065 2.06002 A24 2.06905 0.00383 0.00052 0.00035 0.00083 2.06988 A25 2.15260 -0.00382 -0.00119 0.00096 -0.00027 2.15233 A26 2.10110 0.00166 -0.00082 0.00135 0.00051 2.10160 A27 2.08874 0.00195 -0.00137 0.00277 0.00131 2.09005 A28 2.09071 -0.00356 0.00189 -0.00320 -0.00143 2.08928 A29 1.95833 -0.00259 0.00143 -0.00273 -0.00131 1.95702 A30 2.16965 0.00020 -0.00040 0.00060 0.00020 2.16985 A31 2.15519 0.00239 -0.00103 0.00215 0.00111 2.15630 A32 2.00809 -0.00059 0.00062 -0.00101 -0.00039 2.00770 A33 1.84242 -0.00056 0.00137 -0.00204 -0.00067 1.84175 A34 1.92370 0.00048 -0.00055 0.00160 0.00105 1.92475 A35 1.92617 -0.00002 -0.00043 0.00011 -0.00032 1.92585 A36 1.93365 0.00006 -0.00009 0.00013 0.00005 1.93370 A37 1.93592 0.00005 -0.00002 -0.00007 -0.00009 1.93583 A38 1.90173 -0.00001 -0.00026 0.00024 -0.00002 1.90171 A39 2.10021 0.00080 0.00189 -0.00293 -0.00104 2.09917 A40 2.11085 -0.00100 -0.00257 0.00439 0.00182 2.11266 A41 2.07058 0.00023 0.00072 -0.00151 -0.00079 2.06978 A42 2.10648 -0.00015 -0.00060 0.00104 0.00043 2.10691 A43 2.08314 -0.00001 0.00006 -0.00039 -0.00033 2.08281 A44 2.09336 0.00015 0.00058 -0.00071 -0.00013 2.09322 A45 2.09785 -0.00002 0.00019 -0.00015 0.00004 2.09789 A46 2.08771 0.00015 -0.00022 0.00045 0.00023 2.08794 A47 2.09762 -0.00013 0.00003 -0.00030 -0.00027 2.09735 A48 2.08701 0.00018 0.00012 -0.00012 -0.00000 2.08701 A49 2.09889 -0.00020 0.00009 -0.00028 -0.00019 2.09870 A50 2.09727 0.00002 -0.00021 0.00040 0.00019 2.09747 A51 2.09904 -0.00022 -0.00015 -0.00002 -0.00017 2.09887 A52 2.09661 0.00005 0.00004 -0.00001 0.00003 2.09664 A53 2.08749 0.00017 0.00011 0.00003 0.00014 2.08763 A54 2.10536 -0.00002 -0.00026 0.00073 0.00047 2.10583 A55 2.08619 -0.00028 -0.00041 0.00051 0.00010 2.08629 A56 2.09141 0.00031 0.00070 -0.00130 -0.00059 2.09081 A57 2.10029 -0.00038 0.00064 -0.00127 -0.00067 2.09961 A58 2.11582 -0.00014 0.00013 -0.00039 -0.00030 2.11552 A59 2.06622 0.00051 -0.00044 0.00126 0.00080 2.06702 A60 2.10922 -0.00028 0.00031 -0.00073 -0.00042 2.10880 A61 2.08336 -0.00005 0.00005 -0.00034 -0.00029 2.08307 A62 2.09031 0.00033 -0.00036 0.00111 0.00074 2.09105 A63 2.09759 0.00001 0.00001 -0.00000 0.00000 2.09759 A64 2.08840 0.00001 -0.00007 0.00007 -0.00000 2.08840 A65 2.09718 -0.00002 0.00006 -0.00006 0.00000 2.09719 A66 2.08630 0.00010 -0.00018 0.00029 0.00010 2.08640 A67 2.09873 -0.00006 0.00012 -0.00014 -0.00003 2.09870 A68 2.09816 -0.00004 0.00006 -0.00014 -0.00008 2.09808 A69 2.09924 -0.00015 0.00018 -0.00026 -0.00008 2.09916 A70 2.09600 0.00008 -0.00002 0.00016 0.00014 2.09614 A71 2.08791 0.00007 -0.00016 0.00011 -0.00005 2.08786 A72 2.10778 -0.00019 0.00015 -0.00058 -0.00042 2.10736 A73 2.08505 0.00007 -0.00000 0.00016 0.00015 2.08520 A74 2.09022 0.00012 -0.00013 0.00040 0.00027 2.09049 D1 3.13841 0.00006 0.00103 -0.00017 0.00086 3.13928 D2 -1.05617 -0.00002 0.00111 -0.00017 0.00095 -1.05522 D3 1.04728 0.00006 0.00066 0.00044 0.00110 1.04838 D4 -3.13581 0.00074 0.01322 0.00162 0.01485 -3.12097 D5 0.01828 0.00047 0.01525 0.00135 0.01660 0.03488 D6 -2.10995 -0.00034 0.00352 -0.01149 -0.00798 -2.11793 D7 1.07872 -0.00004 -0.00030 -0.00911 -0.00939 1.06932 D8 1.01902 -0.00005 0.00147 -0.01117 -0.00971 1.00931 D9 -2.07549 0.00025 -0.00235 -0.00880 -0.01113 -2.08662 D10 -3.06671 0.00044 -0.00452 0.00304 -0.00144 -3.06815 D11 0.12328 0.00031 -0.00405 -0.00021 -0.00423 0.11905 D12 0.02757 0.00012 -0.00073 0.00072 0.00002 0.02759 D13 -3.06563 -0.00002 -0.00025 -0.00252 -0.00277 -3.06840 D14 3.03788 -0.00002 0.00450 -0.00260 0.00190 3.03978 D15 -0.18188 0.00051 -0.00315 0.01080 0.00777 -0.17411 D16 -0.05556 0.00018 0.00066 -0.00017 0.00046 -0.05510 D17 3.00786 0.00072 -0.00699 0.01323 0.00633 3.01419 D18 0.01399 -0.00026 0.00104 -0.00212 -0.00109 0.01289 D19 -3.11460 -0.00022 0.00181 -0.00540 -0.00360 -3.11820 D20 3.10893 -0.00004 0.00050 0.00114 0.00165 3.11058 D21 -0.01966 -0.00001 0.00127 -0.00214 -0.00086 -0.02052 D22 -2.30695 0.00009 0.00531 -0.00520 0.00012 -2.30682 D23 0.88006 0.00031 -0.00073 0.00519 0.00446 0.88452 D24 0.88369 -0.00007 0.00583 -0.00855 -0.00272 0.88097 D25 -2.21249 0.00015 -0.00021 0.00184 0.00161 -2.21087 D26 -0.02832 0.00001 -0.00123 0.00291 0.00167 -0.02665 D27 3.10437 0.00011 0.00248 -0.00446 -0.00197 3.10240 D28 3.10017 -0.00002 -0.00200 0.00621 0.00420 3.10436 D29 -0.05033 0.00007 0.00170 -0.00116 0.00055 -0.04977 D30 0.00054 0.00034 0.00107 -0.00221 -0.00112 -0.00058 D31 3.09911 0.00014 0.00671 -0.01030 -0.00355 3.09555 D32 -3.13224 0.00025 -0.00260 0.00508 0.00249 -3.12975 D33 -0.03367 0.00005 0.00303 -0.00300 0.00005 -0.03362 D34 0.04072 -0.00041 -0.00080 0.00086 0.00007 0.04079 D35 -3.02261 -0.00119 0.00680 -0.01282 -0.00592 -3.02853 D36 -3.05563 -0.00040 -0.00676 0.00938 0.00260 -3.05304 D37 0.16422 -0.00118 0.00083 -0.00430 -0.00339 0.16082 D38 0.95406 -0.00062 -0.00354 -0.00147 -0.00501 0.94905 D39 -2.12690 -0.00111 -0.00433 -0.00029 -0.00463 -2.13153 D40 -2.23298 -0.00072 0.00248 -0.01007 -0.00759 -2.24056 D41 0.96925 -0.00121 0.00169 -0.00890 -0.00721 0.96204 D42 1.07015 -0.00030 -0.00078 -0.01461 -0.01538 1.05478 D43 -2.06521 -0.00124 -0.00016 -0.01682 -0.01696 -2.08217 D44 -2.14914 0.00046 -0.00836 -0.00109 -0.00946 -2.15860 D45 0.99868 -0.00048 -0.00773 -0.00330 -0.01104 0.98764 D46 -3.09104 -0.00047 -0.00996 -0.00450 -0.01446 -3.10550 D47 0.04439 0.00045 -0.01058 -0.00232 -0.01290 0.03149 D48 3.13231 -0.00007 -0.00185 0.00205 0.00020 3.13251 D49 -1.06197 -0.00008 -0.00144 0.00187 0.00042 -1.06156 D50 1.03941 0.00021 -0.00241 0.00328 0.00087 1.04028 D51 -3.09465 -0.00019 0.00136 -0.00300 -0.00164 -3.09629 D52 0.06892 -0.00023 -0.00047 0.00051 0.00003 0.06895 D53 -0.01230 0.00024 0.00202 -0.00394 -0.00193 -0.01423 D54 -3.13192 0.00021 0.00019 -0.00044 -0.00025 -3.13217 D55 3.09317 0.00024 -0.00035 0.00107 0.00071 3.09388 D56 -0.02542 -0.00000 -0.00227 0.00409 0.00182 -0.02360 D57 0.01119 -0.00026 -0.00118 0.00228 0.00110 0.01229 D58 -3.10739 -0.00050 -0.00309 0.00529 0.00220 -3.10518 D59 0.00655 -0.00008 -0.00110 0.00227 0.00117 0.00772 D60 -3.13091 -0.00004 -0.00143 0.00295 0.00152 -3.12939 D61 3.12604 -0.00004 0.00073 -0.00125 -0.00052 3.12553 D62 -0.01142 -0.00000 0.00040 -0.00057 -0.00017 -0.01159 D63 0.00054 -0.00007 -0.00069 0.00114 0.00045 0.00099 D64 3.13999 0.00003 0.00003 -0.00020 -0.00017 3.13981 D65 3.13797 -0.00012 -0.00036 0.00046 0.00010 3.13808 D66 -0.00576 -0.00001 0.00036 -0.00089 -0.00053 -0.00628 D67 -0.00163 0.00006 0.00153 -0.00280 -0.00127 -0.00291 D68 3.12916 0.00017 0.00123 -0.00202 -0.00078 3.12838 D69 -3.14109 -0.00005 0.00080 -0.00145 -0.00065 3.14145 D70 -0.01029 0.00007 0.00051 -0.00067 -0.00016 -0.01045 D71 -0.00434 0.00012 -0.00058 0.00107 0.00049 -0.00386 D72 3.11417 0.00035 0.00133 -0.00194 -0.00061 3.11356 D73 -3.13519 -0.00000 -0.00029 0.00029 -0.00000 -3.13520 D74 -0.01668 0.00023 0.00162 -0.00272 -0.00110 -0.01778 D75 -3.10449 0.00012 -0.00330 0.00464 0.00135 -3.10315 D76 0.06342 0.00009 -0.00314 0.00286 -0.00027 0.06314 D77 -0.00704 -0.00011 0.00261 -0.00550 -0.00290 -0.00994 D78 -3.12231 -0.00015 0.00277 -0.00728 -0.00452 -3.12683 D79 3.10324 -0.00018 0.00418 -0.00610 -0.00193 3.10131 D80 -0.02071 -0.00011 0.00338 -0.00529 -0.00191 -0.02263 D81 0.00620 0.00006 -0.00179 0.00415 0.00237 0.00856 D82 -3.11776 0.00013 -0.00259 0.00497 0.00238 -3.11538 D83 0.00468 0.00007 -0.00140 0.00253 0.00114 0.00582 D84 -3.13103 0.00005 -0.00094 0.00159 0.00064 -3.13038 D85 3.11985 0.00010 -0.00155 0.00430 0.00275 3.12260 D86 -0.01586 0.00008 -0.00110 0.00335 0.00225 -0.01360 D87 -0.00131 0.00002 -0.00067 0.00188 0.00121 -0.00010 D88 3.13958 -0.00001 0.00023 -0.00013 0.00009 3.13967 D89 3.13437 0.00005 -0.00113 0.00283 0.00170 3.13607 D90 -0.00793 0.00001 -0.00023 0.00082 0.00059 -0.00734 D91 0.00048 -0.00008 0.00148 -0.00322 -0.00174 -0.00126 D92 3.13326 -0.00007 0.00123 -0.00269 -0.00147 3.13180 D93 -3.14041 -0.00005 0.00058 -0.00121 -0.00062 -3.14103 D94 -0.00762 -0.00004 0.00033 -0.00068 -0.00035 -0.00798 D95 -0.00300 0.00004 -0.00024 0.00017 -0.00007 -0.00307 D96 3.12091 -0.00004 0.00057 -0.00066 -0.00009 3.12082 D97 -3.13582 0.00003 0.00002 -0.00036 -0.00034 -3.13617 D98 -0.01192 -0.00005 0.00082 -0.00118 -0.00036 -0.01228 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.066669 0.001800 NO RMS Displacement 0.012014 0.001200 NO Predicted change in Energy=-7.971580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642305 0.962678 0.125619 2 8 0 0.674665 0.985023 1.565401 3 6 0 1.210005 -0.119297 2.138991 4 6 0 1.187951 -0.044665 3.643830 5 6 0 2.410519 -0.133541 4.342337 6 6 0 2.364992 -0.153046 5.743239 7 6 0 1.156959 -0.102508 6.425743 8 6 0 -0.063858 0.001793 5.745363 9 6 0 -0.034877 0.055411 4.336365 10 6 0 -1.305874 0.313987 3.573725 11 8 0 -1.567877 -0.661532 2.674624 12 6 0 -2.748371 -0.453041 1.875555 13 1 0 -2.804902 -1.313434 1.208537 14 1 0 -3.633280 -0.398581 2.514239 15 1 0 -2.663063 0.476264 1.307113 16 8 0 -2.014264 1.281878 3.736006 17 6 0 -1.324446 -0.008916 6.537674 18 6 0 -1.508399 0.904933 7.587267 19 6 0 -2.662067 0.868151 8.369777 20 6 0 -3.648380 -0.089162 8.122550 21 6 0 -3.471385 -1.009512 7.088042 22 6 0 -2.318672 -0.971902 6.303392 23 1 0 -2.176470 -1.708570 5.516637 24 1 0 -4.227620 -1.766183 6.895641 25 1 0 -4.546888 -0.119564 8.732883 26 1 0 -2.791409 1.591370 9.170602 27 1 0 -0.750558 1.661105 7.773781 28 1 0 1.147782 -0.155935 7.510695 29 1 0 3.296830 -0.198894 6.299434 30 6 0 3.731622 -0.149449 3.657865 31 6 0 4.696884 -1.108742 4.003333 32 6 0 5.954899 -1.105551 3.401499 33 6 0 6.273939 -0.137903 2.447099 34 6 0 5.324896 0.825814 2.099771 35 6 0 4.066812 0.821605 2.700217 36 1 0 3.341052 1.587078 2.438109 37 1 0 5.566763 1.588829 1.364567 38 1 0 7.254499 -0.133369 1.978797 39 1 0 6.684071 -1.863391 3.675605 40 1 0 4.448791 -1.875434 4.732510 41 8 0 1.665510 -1.047046 1.510249 42 1 0 0.187150 1.907976 -0.171048 43 1 0 1.654740 0.878097 -0.277052 44 1 0 0.047682 0.117175 -0.229082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440319 0.000000 3 C 2.355127 1.354665 0.000000 4 C 3.700038 2.375624 1.506849 0.000000 5 C 4.702020 3.460600 2.509216 1.410845 0.000000 6 C 5.980815 4.648305 3.784935 2.409293 1.401778 7 C 6.410231 5.003825 4.287113 2.782688 2.431658 8 C 5.744866 4.357091 3.826657 2.446554 2.847690 9 C 4.360286 3.007636 2.531542 1.408875 2.452693 10 C 4.013183 2.899343 2.928454 2.520458 3.821338 11 O 3.744381 2.995082 2.880548 2.985712 4.345996 12 C 4.069794 3.725776 3.981147 4.334536 5.727237 13 H 4.270437 4.185409 4.290827 4.845958 6.197860 14 H 5.083223 4.623099 4.865822 4.964423 6.319786 15 H 3.543724 3.386145 4.005917 4.534526 5.943542 16 O 4.493789 3.468428 3.861303 3.467333 4.685057 17 C 6.776914 5.450492 5.077799 3.832461 4.334167 18 C 7.765633 6.405861 6.174340 4.870600 5.192872 19 C 8.882227 7.579379 7.402073 6.163640 6.553991 20 C 9.136042 7.927093 7.707645 6.591739 7.141586 21 C 8.323901 7.188009 6.870299 5.873921 6.550040 22 C 7.118628 5.936176 5.524557 4.497716 5.187855 23 H 6.644105 5.567466 5.040088 4.194677 4.990006 24 H 8.774740 7.746806 7.409840 6.547237 7.297245 25 H 10.108609 8.936304 8.753355 7.667624 8.226944 26 H 9.695224 8.379762 8.269295 7.004080 7.303939 27 H 7.805271 6.405649 6.226114 4.870726 4.998797 28 H 7.486398 6.072244 5.372189 3.868674 3.410792 29 H 6.819952 5.539718 4.655154 3.394612 2.149429 30 C 4.822600 3.874328 2.943881 2.545866 1.487973 31 C 5.980557 5.148360 4.075916 3.684306 2.508666 32 C 6.575152 5.968469 5.008057 4.889580 3.793758 33 C 6.189980 5.778427 5.073332 5.225718 4.303249 34 C 5.083569 4.683540 4.222215 4.500685 3.800402 35 C 4.286690 3.580667 3.059676 3.150979 2.520351 36 H 3.608424 2.869444 2.746369 2.958410 2.729927 37 H 5.116381 4.933309 4.743286 5.199744 4.668570 38 H 6.953898 6.686995 6.046632 6.291518 5.389847 39 H 7.555925 6.977061 5.947137 5.789309 4.658342 40 H 6.615714 5.697089 4.505562 3.894870 2.709424 41 O 2.646345 2.261442 1.209761 2.405202 3.067613 42 H 1.090305 2.026023 3.239190 4.400875 5.429715 43 H 1.092851 2.089644 2.651386 4.054959 4.788879 44 H 1.092824 2.089602 2.648525 4.040526 5.152061 6 7 8 9 10 6 C 0.000000 7 C 1.388421 0.000000 8 C 2.433782 1.401495 0.000000 9 C 2.789645 2.410583 1.410315 0.000000 10 C 4.289542 3.791177 2.521127 1.504631 0.000000 11 O 5.014222 4.669918 3.483032 2.371810 1.352281 12 C 6.418369 6.006554 4.731691 3.698265 2.356462 13 H 6.974083 6.661976 5.461313 4.396600 3.238781 14 H 6.816597 6.191438 4.831277 4.058911 2.654634 15 H 6.734730 6.413105 5.165177 4.032474 2.646852 16 O 5.026518 4.382678 3.078997 2.404710 1.210358 17 C 3.776752 2.485690 1.488944 2.552036 2.981545 18 C 4.418475 3.077045 2.508978 3.668967 4.061866 19 C 5.763061 4.393905 3.793259 4.881709 5.014825 20 C 6.467291 5.096137 4.302103 5.235791 5.132414 21 C 6.050234 4.762653 3.799575 4.529391 4.334918 22 C 4.787589 3.584804 2.518663 3.184382 3.182821 23 H 4.805817 3.810204 2.727780 3.015143 2.936593 24 H 6.884242 5.655290 4.667526 5.239007 4.888644 25 H 7.530815 6.152808 5.388651 6.302240 6.108114 26 H 6.432595 5.098341 4.658170 5.772996 5.929887 27 H 4.137741 2.926799 2.709124 3.860865 4.445624 28 H 2.146045 1.086305 2.146939 3.394071 4.662723 29 H 1.086175 2.145762 3.411963 3.875381 5.373771 30 C 2.493285 3.780508 4.334303 3.832602 5.059468 31 C 3.062409 4.405866 5.189665 4.884232 6.183997 32 C 4.390722 5.759547 6.553269 6.172457 7.400241 33 C 5.113182 6.481848 7.146029 6.588463 7.676395 34 C 4.795211 6.078447 6.558050 5.858587 6.811873 35 C 3.620238 4.816719 5.196869 4.481952 5.466850 36 H 3.860648 4.850380 5.004445 4.164886 4.950182 37 H 5.697213 6.922608 7.308485 6.523904 7.330671 38 H 6.170793 7.546938 8.231867 7.663469 8.719169 39 H 5.084765 6.419731 7.300504 7.018737 8.281943 40 H 2.886245 4.104445 4.991378 4.897792 6.265183 41 O 4.382547 5.031189 4.693290 3.477594 3.865161 42 H 6.630958 6.964211 6.220969 4.878326 4.335118 43 H 6.149115 6.792410 6.323841 4.981489 4.889983 44 H 6.411830 6.750219 5.976600 4.566611 4.041310 11 12 13 14 15 11 O 0.000000 12 C 1.440675 0.000000 13 H 2.025986 1.090131 0.000000 14 H 2.088242 1.092678 1.796670 0.000000 15 H 2.089042 1.092708 1.798014 1.778715 0.000000 16 O 2.258901 2.647666 3.707944 2.633983 2.639976 17 C 3.925344 4.894913 5.682713 4.655168 5.420892 18 C 5.156686 6.000440 6.876792 5.652423 6.399793 19 C 5.997662 6.627814 7.487528 6.069201 7.073529 20 C 5.859692 6.321975 7.072049 5.616861 6.909468 21 C 4.818993 5.291732 5.924960 4.617264 6.023293 22 C 3.718599 4.478794 5.129387 4.051490 5.213309 23 H 3.089289 3.893700 4.371588 3.585074 4.767637 24 H 5.109938 5.395719 5.879818 4.628203 6.221580 25 H 6.772794 7.097099 7.815090 6.291587 7.684131 26 H 6.983575 7.576225 8.475408 6.998273 7.943198 27 H 5.662513 6.576469 7.494708 6.341544 6.846848 28 H 5.569382 6.857338 7.528659 6.919682 7.307985 29 H 6.084296 7.495315 8.024374 7.898987 7.803809 30 C 5.414211 6.727489 7.076738 7.457327 6.841750 31 C 6.419712 7.771049 8.008095 8.491958 7.996916 32 C 7.570843 8.860089 9.032520 9.655061 9.008766 33 C 7.862572 9.045886 9.238034 9.910875 9.030325 34 C 7.074813 8.177004 8.453656 9.050958 8.034798 35 C 5.826670 6.982229 7.348739 7.798388 6.881223 36 H 5.404607 6.446676 6.906343 7.251892 6.209868 37 H 7.594964 8.577401 8.861843 9.482212 8.304887 38 H 8.865520 10.008509 10.157628 10.904162 9.958958 39 H 8.398874 9.705680 9.819852 10.485331 9.922331 40 H 6.473697 7.873026 8.083953 8.510093 8.236643 41 O 3.458206 4.468628 4.488494 5.431913 4.593287 42 H 4.216675 4.287222 4.607941 5.208326 3.515462 43 H 4.633369 5.078684 5.186347 6.114275 4.616760 44 H 3.412906 3.545781 3.500090 4.619664 3.136396 16 17 18 19 20 16 O 0.000000 17 C 3.160909 0.000000 18 C 3.902589 1.403781 0.000000 19 C 4.697090 2.432093 1.394498 0.000000 20 C 4.877690 2.814062 2.419560 1.396562 0.000000 21 C 4.313910 2.431758 2.787048 2.413185 1.395914 22 C 3.429819 1.403822 2.413997 2.788129 2.420060 23 H 3.484212 2.158075 3.400621 3.875010 3.402908 24 H 4.916596 3.412412 3.873935 3.400552 2.157133 25 H 5.774687 3.900682 3.405061 2.158698 1.086621 26 H 5.498598 3.412507 2.150409 1.086782 2.158009 27 H 4.247870 2.155522 1.086696 2.153568 3.403300 28 H 5.129730 2.660882 2.861224 4.037539 4.835494 29 H 6.080425 4.631311 5.095800 6.397918 7.181347 30 C 5.921994 5.820384 6.633984 8.007301 8.625629 31 C 7.129239 6.624871 7.443454 8.782261 9.362208 32 C 8.325820 8.001691 8.789967 10.140581 10.749155 33 C 8.507136 8.630463 9.384754 10.767658 11.430903 34 C 7.533162 8.037755 8.764291 10.154129 10.845770 35 C 6.185807 6.669446 7.414391 8.799085 9.473932 36 H 5.518795 6.412527 7.106077 8.469886 9.163777 37 H 7.949209 8.763709 9.447097 10.830789 11.550102 38 H 9.539428 9.715819 10.455687 11.840015 12.514808 39 H 9.249725 8.704416 9.491116 10.809573 11.387834 40 H 7.261730 6.330306 7.167161 8.445192 8.958087 41 O 4.890667 5.940754 7.128399 8.333609 8.536832 42 H 4.528056 7.139072 8.004526 9.063386 9.353268 43 H 5.452455 7.490183 8.476655 9.664501 9.980581 44 H 4.618450 6.905623 8.008575 9.046938 9.135273 21 22 23 24 25 21 C 0.000000 22 C 1.394933 0.000000 23 H 2.152859 1.087145 0.000000 24 H 1.086950 2.150750 2.472285 0.000000 25 H 2.157363 3.404975 4.299775 2.487719 0.000000 26 H 3.400590 3.874885 4.961775 4.302478 2.490100 27 H 3.873673 3.399081 4.299143 4.960585 4.301486 28 H 4.716348 3.760277 4.175834 5.645010 5.824460 29 H 6.862051 5.668458 5.731396 7.709034 8.212909 30 C 8.024284 6.654419 6.386817 8.743372 9.710325 31 C 8.731890 7.384242 7.063489 9.404491 10.430457 32 C 10.121989 8.768741 8.423573 10.785600 11.818771 33 C 10.829099 9.455131 9.126799 11.520571 12.514060 34 C 10.277443 8.906533 8.623721 10.998608 11.930802 35 C 8.912375 7.548109 7.301546 9.648619 10.558158 36 H 8.647165 7.315823 7.126126 9.402061 10.235057 37 H 11.008982 9.650359 9.384571 11.737923 12.629197 38 H 11.912876 10.538067 10.195133 12.596845 13.597448 39 H 10.747425 9.420690 9.051108 11.377306 12.439913 40 H 8.308282 7.005897 6.673588 8.942661 10.000415 41 O 7.582934 6.233264 5.590131 8.015522 9.571863 42 H 8.636609 7.516064 7.142539 9.106467 10.286011 43 H 9.169779 7.906500 7.411872 9.645823 10.983371 44 H 8.197168 7.032705 6.426000 8.519796 10.073874 26 27 28 29 30 26 H 0.000000 27 H 2.474075 0.000000 28 H 4.617964 2.640936 0.000000 29 H 6.965293 4.691976 2.467267 0.000000 30 C 8.716114 6.348921 4.639026 2.677569 0.000000 31 C 9.490301 7.180735 5.079917 2.839024 1.404038 32 C 10.819142 8.469615 6.394969 4.035515 2.433684 33 C 11.418249 8.997417 7.205401 4.869023 2.815930 34 C 10.791530 8.354833 6.905810 4.774960 2.432554 35 C 9.460107 7.046479 5.711132 3.819510 1.404418 36 H 9.106786 6.724295 5.794795 4.254583 2.157747 37 H 11.436487 8.999544 7.768300 5.718519 3.413000 38 H 12.474656 10.044048 8.239805 5.859636 3.902588 39 H 11.485429 9.191889 6.947936 4.596568 3.413923 40 H 9.172561 6.984960 4.644529 2.567694 2.155973 41 O 9.246966 7.239013 6.088306 5.129996 3.112355 42 H 9.810121 8.003784 8.011973 7.481721 5.608641 43 H 10.465905 8.438867 7.872435 6.863420 4.566493 44 H 9.929136 8.189428 7.822337 7.299204 5.361982 31 32 33 34 35 31 C 0.000000 32 C 1.394566 0.000000 33 C 2.418986 1.396069 0.000000 34 C 2.785759 2.412793 1.396449 0.000000 35 C 2.412746 2.787579 2.419944 1.394033 0.000000 36 H 3.399360 3.874347 3.402567 2.151658 1.086912 37 H 3.872553 3.399915 2.157215 1.086838 2.149987 38 H 3.404628 2.158281 1.086658 2.158248 3.404962 39 H 2.150770 1.086806 2.157485 3.400357 3.874355 40 H 1.086769 2.152364 3.401953 3.872417 3.398551 41 O 3.925366 4.688188 4.789764 4.152860 3.267129 42 H 6.845710 7.423703 6.934646 5.720501 4.947337 43 H 5.614612 5.996496 5.458045 4.372879 3.832155 44 H 6.405567 7.040695 6.781834 5.811602 5.022989 36 37 38 39 40 36 H 0.000000 37 H 2.471090 0.000000 38 H 4.299531 2.488312 0.000000 39 H 4.961139 4.301987 2.489481 0.000000 40 H 4.298878 4.959236 4.299968 2.472584 0.000000 41 O 3.256835 4.710502 5.682529 5.526404 4.337724 42 H 4.105822 5.603589 7.663964 8.439782 7.518022 43 H 3.273897 4.301625 6.121210 6.959412 6.362733 44 H 4.485622 5.930071 7.541598 7.950527 6.925146 41 42 43 44 41 O 0.000000 42 H 3.707353 0.000000 43 H 2.626925 1.796026 0.000000 44 H 2.645383 1.797161 1.778746 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970042 3.520351 -0.726561 2 8 0 -1.278098 2.261784 -0.834921 3 6 0 -1.464421 1.419108 0.209253 4 6 0 -0.692382 0.135238 0.047307 5 6 0 -1.402723 -1.083722 0.041324 6 6 0 -0.663121 -2.272948 -0.019601 7 6 0 0.724702 -2.257313 -0.057221 8 6 0 1.442720 -1.053765 -0.067765 9 6 0 0.713692 0.153181 -0.039661 10 6 0 1.435365 1.464035 -0.197030 11 8 0 1.204437 2.300386 0.840205 12 6 0 1.829091 3.593993 0.730964 13 1 0 1.537227 4.135850 1.630737 14 1 0 2.915205 3.486838 0.677856 15 1 0 1.478991 4.110348 -0.166152 16 8 0 2.138264 1.747122 -1.140831 17 6 0 2.930426 -1.111295 -0.048458 18 6 0 3.622272 -1.860053 -1.013504 19 6 0 5.012260 -1.964266 -0.972302 20 6 0 5.734646 -1.329097 0.040172 21 6 0 5.056313 -0.590382 1.011119 22 6 0 3.666089 -0.483783 0.969258 23 1 0 3.143316 0.071561 1.743975 24 1 0 5.608571 -0.102572 1.810190 25 1 0 6.817638 -1.411162 0.073959 26 1 0 5.530814 -2.539152 -1.734996 27 1 0 3.065675 -2.343612 -1.811801 28 1 0 1.274582 -3.194109 -0.067329 29 1 0 -1.192457 -3.221002 -0.047393 30 6 0 -2.889153 -1.151452 0.039571 31 6 0 -3.560603 -2.000586 0.933692 32 6 0 -4.950921 -2.106908 0.910795 33 6 0 -5.696061 -1.370681 -0.012105 34 6 0 -5.039550 -0.527697 -0.911238 35 6 0 -3.649874 -0.420214 -0.887242 36 1 0 -3.145826 0.223486 -1.603455 37 1 0 -5.610027 0.042667 -1.639564 38 1 0 -6.779329 -1.454094 -0.032039 39 1 0 -5.451861 -2.762120 1.618541 40 1 0 -2.987779 -2.562908 1.666312 41 8 0 -2.181165 1.667956 1.151523 42 1 0 -1.716084 4.072227 -1.631936 43 1 0 -3.048868 3.357862 -0.662876 44 1 0 -1.639643 4.061436 0.163566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3666990 0.1360316 0.1074616 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2235.5117303517 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.46D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 0.000216 0.000751 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09531967 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217168 0.000105749 0.000970817 2 8 0.000334229 -0.000163305 0.000152876 3 6 -0.000622927 -0.001314278 -0.000657320 4 6 0.000489213 0.001032545 -0.000968078 5 6 -0.001109752 0.000104914 0.000394743 6 6 0.000504682 -0.000126234 -0.000826600 7 6 -0.000513595 -0.000175245 0.000139555 8 6 0.000495651 -0.000103314 -0.000053636 9 6 0.001520166 -0.000223274 -0.000464301 10 6 -0.001957842 0.001617298 0.000008522 11 8 -0.000138742 -0.001487649 -0.000275160 12 6 0.001351696 0.000145198 0.001068404 13 1 0.000175466 -0.000079234 0.000074819 14 1 -0.000182728 0.000017587 0.000006270 15 1 -0.000024754 0.000134321 -0.000201535 16 8 0.000265366 -0.001009959 0.001186731 17 6 -0.000880808 0.000550361 0.000281209 18 6 -0.000273410 -0.000196729 -0.000324256 19 6 -0.000123582 -0.000273618 -0.000153319 20 6 0.000466735 0.000199327 -0.000129821 21 6 0.000271911 -0.000055925 -0.000157799 22 6 -0.000185376 0.000334378 -0.000444484 23 1 -0.000022931 0.000550279 -0.000461275 24 1 0.000024949 0.000065265 0.000038058 25 1 0.000016997 0.000072855 0.000040314 26 1 -0.000102179 -0.000023695 0.000011401 27 1 0.000004355 -0.000043538 -0.000053478 28 1 0.000009864 0.000009705 -0.000088950 29 1 0.000033766 -0.000026676 -0.000098794 30 6 0.001715150 -0.000305062 -0.000086551 31 6 -0.000335428 0.000172286 0.000084148 32 6 -0.000087293 0.000313341 -0.000179998 33 6 -0.000404257 0.000035880 0.000249680 34 6 0.000092314 -0.000127048 0.000179669 35 6 -0.000076297 -0.000082750 0.000210787 36 1 0.000054656 -0.000045316 0.000033526 37 1 0.000017593 0.000022118 0.000028362 38 1 -0.000036208 -0.000041995 -0.000009942 39 1 -0.000011188 0.000005925 -0.000046501 40 1 -0.000082364 0.000079546 -0.000015301 41 8 -0.000437379 0.000540011 0.000232909 42 1 -0.000038352 0.000014793 0.000272520 43 1 0.000088488 -0.000088327 0.000085741 44 1 -0.000068690 -0.000130510 -0.000053963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957842 RMS 0.000499767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003517170 RMS 0.000707849 Search for a local minimum. Step number 24 out of a maximum of 228 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 19 20 21 22 23 24 DE= -1.02D-04 DEPred=-7.97D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 1.2316D+00 1.5176D-01 Trust test= 1.27D+00 RLast= 5.06D-02 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 0 -1 1 0 1 -1 1 1 0 1 1 0 0 0 -1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00304 0.00368 0.00370 0.00420 0.00808 Eigenvalues --- 0.00901 0.01268 0.01294 0.01323 0.01405 Eigenvalues --- 0.01500 0.01631 0.01644 0.01732 0.01761 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01769 0.01773 0.01803 0.01822 Eigenvalues --- 0.01935 0.02053 0.02459 0.02791 0.03344 Eigenvalues --- 0.06545 0.07428 0.09885 0.09932 0.10346 Eigenvalues --- 0.10401 0.15238 0.15597 0.15911 0.15979 Eigenvalues --- 0.15993 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16040 0.16051 Eigenvalues --- 0.16054 0.16198 0.16301 0.16397 0.19398 Eigenvalues --- 0.21681 0.21917 0.21995 0.22005 0.22023 Eigenvalues --- 0.22294 0.22644 0.23110 0.23527 0.24158 Eigenvalues --- 0.24766 0.24980 0.25108 0.25178 0.25417 Eigenvalues --- 0.25722 0.26359 0.27052 0.28035 0.28648 Eigenvalues --- 0.29801 0.31006 0.32380 0.32977 0.33976 Eigenvalues --- 0.34770 0.34774 0.34799 0.34809 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34821 0.34825 Eigenvalues --- 0.34828 0.34862 0.35311 0.36996 0.38246 Eigenvalues --- 0.38262 0.38557 0.38804 0.39269 0.40926 Eigenvalues --- 0.41247 0.41620 0.41686 0.41765 0.41777 Eigenvalues --- 0.41798 0.41845 0.41951 0.42332 0.42403 Eigenvalues --- 0.46892 0.52761 0.58268 0.72968 0.80818 Eigenvalues --- 1.08289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 RFO step: Lambda=-4.27062205D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.35489 -0.60292 -0.47616 -0.71388 0.08958 RFO-DIIS coefs: 0.22311 0.12537 Iteration 1 RMS(Cart)= 0.03684110 RMS(Int)= 0.00048798 Iteration 2 RMS(Cart)= 0.00069176 RMS(Int)= 0.00001877 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72181 -0.00127 0.00155 -0.00375 -0.00220 2.71961 R2 2.06038 -0.00004 0.00052 -0.00034 0.00018 2.06056 R3 2.06519 0.00006 0.00000 0.00007 0.00007 2.06526 R4 2.06514 0.00016 -0.00017 0.00056 0.00039 2.06553 R5 2.55995 -0.00085 -0.00378 0.00002 -0.00376 2.55619 R6 2.84753 -0.00097 -0.00189 -0.00192 -0.00381 2.84373 R7 2.28612 -0.00070 -0.00158 0.00095 -0.00064 2.28548 R8 2.66611 0.00031 0.00152 -0.00152 0.00001 2.66612 R9 2.66239 -0.00095 0.00037 -0.00111 -0.00073 2.66165 R10 2.64898 0.00001 -0.00308 0.00022 -0.00285 2.64612 R11 2.81186 0.00055 0.00159 0.00182 0.00341 2.81527 R12 2.62373 0.00081 -0.00139 0.00254 0.00115 2.62488 R13 2.05257 -0.00002 0.00042 -0.00007 0.00035 2.05292 R14 2.64844 -0.00051 -0.00275 0.00045 -0.00231 2.64613 R15 2.05282 -0.00009 0.00031 -0.00009 0.00022 2.05304 R16 2.66511 -0.00232 -0.00004 0.00028 0.00023 2.66534 R17 2.81370 -0.00005 -0.00133 0.00135 0.00002 2.81371 R18 2.84334 -0.00063 0.00037 0.00047 0.00083 2.84417 R19 2.55544 0.00024 -0.00150 0.00247 0.00096 2.55640 R20 2.28724 -0.00080 -0.00353 0.00175 -0.00178 2.28547 R21 2.72248 -0.00158 0.00256 -0.00480 -0.00224 2.72024 R22 2.06005 0.00001 -0.00026 0.00004 -0.00022 2.05983 R23 2.06486 0.00015 0.00038 0.00007 0.00045 2.06531 R24 2.06492 0.00022 -0.00004 0.00053 0.00049 2.06541 R25 2.65276 -0.00057 -0.00089 0.00006 -0.00084 2.65192 R26 2.65284 -0.00059 0.00048 -0.00127 -0.00079 2.65205 R27 2.63522 -0.00020 -0.00191 0.00056 -0.00135 2.63387 R28 2.05356 -0.00004 -0.00034 0.00027 -0.00007 2.05348 R29 2.63912 -0.00043 -0.00120 -0.00005 -0.00126 2.63786 R30 2.05372 0.00000 -0.00008 0.00014 0.00006 2.05378 R31 2.63790 -0.00006 -0.00146 0.00094 -0.00052 2.63737 R32 2.05342 0.00001 0.00000 0.00009 0.00009 2.05351 R33 2.63604 -0.00046 -0.00067 -0.00043 -0.00110 2.63494 R34 2.05404 -0.00007 -0.00024 -0.00005 -0.00030 2.05374 R35 2.05441 -0.00004 -0.00108 0.00010 -0.00098 2.05342 R36 2.65325 -0.00068 -0.00201 -0.00043 -0.00245 2.65080 R37 2.65396 -0.00040 -0.00240 -0.00011 -0.00251 2.65146 R38 2.63535 -0.00021 -0.00105 0.00033 -0.00071 2.63464 R39 2.05370 -0.00005 0.00006 -0.00011 -0.00005 2.05364 R40 2.63819 -0.00032 -0.00020 -0.00004 -0.00024 2.63795 R41 2.05377 -0.00002 -0.00013 0.00005 -0.00008 2.05368 R42 2.63891 -0.00034 -0.00155 0.00009 -0.00145 2.63745 R43 2.05349 -0.00003 -0.00008 -0.00000 -0.00008 2.05340 R44 2.63434 -0.00027 0.00036 0.00010 0.00046 2.63480 R45 2.05383 0.00000 0.00005 0.00006 0.00011 2.05394 R46 2.05397 -0.00008 -0.00010 -0.00010 -0.00020 2.05376 A1 1.84203 -0.00038 0.00007 -0.00120 -0.00113 1.84090 A2 1.92699 -0.00011 0.00371 -0.00265 0.00106 1.92805 A3 1.92696 0.00009 0.00160 -0.00086 0.00074 1.92770 A4 1.93220 0.00023 -0.00066 0.00153 0.00086 1.93306 A5 1.93406 0.00013 -0.00191 0.00153 -0.00038 1.93369 A6 1.90139 0.00004 -0.00264 0.00153 -0.00111 1.90029 A7 2.00368 0.00040 0.00364 0.00033 0.00397 2.00766 A8 1.95702 -0.00240 -0.00345 -0.00313 -0.00656 1.95047 A9 2.15784 0.00102 0.00855 -0.00003 0.00854 2.16638 A10 2.16823 0.00138 -0.00523 0.00320 -0.00201 2.16622 A11 2.06990 0.00297 -0.00415 0.00125 -0.00297 2.06693 A12 2.10263 -0.00208 0.00461 -0.00045 0.00408 2.10671 A13 2.10974 -0.00090 0.00042 -0.00120 -0.00083 2.10890 A14 2.05728 -0.00026 -0.00040 0.00081 0.00043 2.05772 A15 2.14396 0.00154 0.00151 -0.00013 0.00137 2.14533 A16 2.08105 -0.00128 -0.00094 -0.00073 -0.00168 2.07937 A17 2.11649 0.00034 0.00003 0.00045 0.00048 2.11698 A18 2.07656 -0.00028 0.00052 -0.00059 -0.00007 2.07648 A19 2.09009 -0.00007 -0.00045 0.00006 -0.00040 2.08969 A20 2.11996 -0.00083 0.00116 -0.00149 -0.00034 2.11963 A21 2.09038 0.00041 -0.00073 0.00032 -0.00041 2.08997 A22 2.07278 0.00042 -0.00047 0.00120 0.00074 2.07351 A23 2.06002 0.00012 0.00045 -0.00055 -0.00011 2.05991 A24 2.06988 0.00339 0.00138 0.00306 0.00445 2.07433 A25 2.15233 -0.00352 -0.00165 -0.00254 -0.00418 2.14814 A26 2.10160 0.00152 -0.00162 0.00224 0.00065 2.10225 A27 2.09005 0.00182 0.00315 0.00226 0.00543 2.09548 A28 2.08928 -0.00331 -0.00145 -0.00369 -0.00511 2.08417 A29 1.95702 -0.00221 0.00225 -0.00747 -0.00522 1.95180 A30 2.16985 0.00035 -0.00171 0.00486 0.00315 2.17301 A31 2.15630 0.00186 -0.00057 0.00264 0.00207 2.15837 A32 2.00770 -0.00047 0.00136 -0.00184 -0.00048 2.00722 A33 1.84175 -0.00040 0.00156 -0.00315 -0.00159 1.84016 A34 1.92475 0.00022 0.00291 -0.00036 0.00255 1.92730 A35 1.92585 0.00016 -0.00141 0.00112 -0.00029 1.92556 A36 1.93370 0.00004 -0.00059 0.00046 -0.00013 1.93356 A37 1.93583 0.00000 -0.00091 0.00038 -0.00052 1.93531 A38 1.90171 -0.00002 -0.00145 0.00143 -0.00002 1.90169 A39 2.09917 0.00092 -0.00004 -0.00053 -0.00056 2.09861 A40 2.11266 -0.00129 0.00141 -0.00017 0.00125 2.11391 A41 2.06978 0.00039 -0.00131 0.00079 -0.00051 2.06927 A42 2.10691 -0.00022 0.00021 0.00000 0.00022 2.10713 A43 2.08281 0.00005 -0.00103 -0.00008 -0.00111 2.08170 A44 2.09322 0.00017 0.00075 0.00014 0.00089 2.09412 A45 2.09789 -0.00007 0.00074 -0.00074 -0.00000 2.09788 A46 2.08794 0.00014 0.00008 0.00090 0.00098 2.08892 A47 2.09735 -0.00007 -0.00082 -0.00016 -0.00098 2.09637 A48 2.08701 0.00015 0.00015 0.00021 0.00037 2.08738 A49 2.09870 -0.00016 -0.00028 -0.00070 -0.00098 2.09772 A50 2.09747 0.00001 0.00012 0.00049 0.00061 2.09808 A51 2.09887 -0.00017 -0.00091 0.00014 -0.00076 2.09811 A52 2.09664 0.00005 0.00012 0.00017 0.00029 2.09693 A53 2.08763 0.00012 0.00079 -0.00030 0.00048 2.08812 A54 2.10583 -0.00008 0.00107 -0.00037 0.00070 2.10653 A55 2.08629 -0.00028 -0.00029 -0.00038 -0.00067 2.08562 A56 2.09081 0.00036 -0.00079 0.00081 0.00002 2.09083 A57 2.09961 -0.00024 -0.00060 -0.00123 -0.00179 2.09782 A58 2.11552 -0.00011 -0.00120 0.00006 -0.00111 2.11441 A59 2.06702 0.00035 0.00148 0.00138 0.00288 2.06990 A60 2.10880 -0.00022 -0.00059 -0.00096 -0.00157 2.10723 A61 2.08307 0.00000 -0.00076 0.00002 -0.00074 2.08233 A62 2.09105 0.00022 0.00146 0.00092 0.00238 2.09344 A63 2.09759 0.00000 0.00008 -0.00016 -0.00008 2.09751 A64 2.08840 0.00003 -0.00026 0.00037 0.00011 2.08850 A65 2.09719 -0.00003 0.00018 -0.00021 -0.00003 2.09716 A66 2.08640 0.00012 -0.00028 0.00090 0.00063 2.08703 A67 2.09870 -0.00008 0.00033 -0.00066 -0.00033 2.09837 A68 2.09808 -0.00004 -0.00006 -0.00024 -0.00030 2.09778 A69 2.09916 -0.00013 0.00024 -0.00068 -0.00045 2.09871 A70 2.09614 0.00006 0.00038 0.00018 0.00056 2.09670 A71 2.08786 0.00007 -0.00062 0.00051 -0.00011 2.08775 A72 2.10736 -0.00012 -0.00098 -0.00043 -0.00142 2.10594 A73 2.08520 0.00006 0.00050 0.00020 0.00070 2.08590 A74 2.09049 0.00006 0.00055 0.00014 0.00070 2.09119 D1 3.13928 0.00001 -0.00104 0.00178 0.00074 3.14002 D2 -1.05522 0.00000 0.00017 0.00149 0.00167 -1.05355 D3 1.04838 0.00004 0.00034 0.00112 0.00146 1.04984 D4 -3.12097 0.00044 -0.00438 0.01078 0.00636 -3.11461 D5 0.03488 0.00014 0.00039 0.00762 0.00804 0.04292 D6 -2.11793 -0.00021 -0.00502 0.00120 -0.00384 -2.12177 D7 1.06932 0.00003 -0.02258 0.01127 -0.01132 1.05801 D8 1.00931 0.00008 -0.00979 0.00435 -0.00542 1.00389 D9 -2.08662 0.00033 -0.02735 0.01443 -0.01290 -2.09952 D10 -3.06815 0.00038 -0.02016 0.01201 -0.00812 -3.07627 D11 0.11905 0.00034 -0.02440 0.01304 -0.01134 0.10771 D12 0.02759 0.00010 -0.00238 0.00191 -0.00050 0.02709 D13 -3.06840 0.00006 -0.00662 0.00294 -0.00372 -3.07212 D14 3.03978 0.00004 0.01932 -0.00625 0.01317 3.05294 D15 -0.17411 0.00051 0.02414 0.00660 0.03070 -0.14342 D16 -0.05510 0.00020 0.00156 0.00400 0.00556 -0.04954 D17 3.01419 0.00067 0.00638 0.01684 0.02309 3.03728 D18 0.01289 -0.00023 0.00180 -0.00646 -0.00464 0.00826 D19 -3.11820 -0.00012 -0.00736 0.00186 -0.00549 -3.12369 D20 3.11058 -0.00012 0.00598 -0.00744 -0.00146 3.10911 D21 -0.02052 -0.00001 -0.00318 0.00088 -0.00232 -0.02284 D22 -2.30682 0.00010 0.02526 0.00392 0.02917 -2.27766 D23 0.88452 0.00023 0.03095 -0.00127 0.02968 0.91420 D24 0.88097 0.00003 0.02093 0.00492 0.02585 0.90682 D25 -2.21087 0.00017 0.02663 -0.00026 0.02637 -2.18450 D26 -0.02665 -0.00001 -0.00033 0.00510 0.00477 -0.02188 D27 3.10240 0.00016 -0.00374 0.00783 0.00407 3.10647 D28 3.10436 -0.00012 0.00892 -0.00329 0.00564 3.11000 D29 -0.04977 0.00005 0.00551 -0.00056 0.00493 -0.04484 D30 -0.00058 0.00035 -0.00062 0.00100 0.00035 -0.00023 D31 3.09555 0.00019 0.00391 0.00019 0.00406 3.09962 D32 -3.12975 0.00018 0.00276 -0.00170 0.00106 -3.12870 D33 -0.03362 0.00002 0.00729 -0.00251 0.00477 -0.02885 D34 0.04079 -0.00041 -0.00002 -0.00542 -0.00541 0.03538 D35 -3.02853 -0.00109 -0.00468 -0.01850 -0.02327 -3.05180 D36 -3.05304 -0.00044 -0.00484 -0.00472 -0.00954 -3.06257 D37 0.16082 -0.00112 -0.00950 -0.01781 -0.02739 0.13343 D38 0.94905 -0.00058 -0.02458 0.01183 -0.01275 0.93630 D39 -2.13153 -0.00105 -0.02607 0.00988 -0.01619 -2.14772 D40 -2.24056 -0.00064 -0.01975 0.01104 -0.00871 -2.24928 D41 0.96204 -0.00111 -0.02124 0.00909 -0.01215 0.94989 D42 1.05478 -0.00010 -0.04788 -0.01089 -0.05878 0.99600 D43 -2.08217 -0.00108 -0.04868 -0.01751 -0.06619 -2.14836 D44 -2.15860 0.00057 -0.04330 0.00211 -0.04119 -2.19979 D45 0.98764 -0.00041 -0.04410 -0.00451 -0.04860 0.93903 D46 -3.10550 -0.00020 -0.01018 0.00728 -0.00291 -3.10841 D47 0.03149 0.00076 -0.00943 0.01384 0.00443 0.03592 D48 3.13251 0.00002 -0.00100 0.00605 0.00505 3.13756 D49 -1.06156 -0.00006 0.00075 0.00456 0.00531 -1.05624 D50 1.04028 0.00016 -0.00009 0.00684 0.00675 1.04703 D51 -3.09629 -0.00013 -0.00469 0.00108 -0.00359 -3.09988 D52 0.06895 -0.00021 -0.00148 -0.00207 -0.00355 0.06541 D53 -0.01423 0.00027 -0.00313 0.00295 -0.00018 -0.01441 D54 -3.13217 0.00020 0.00008 -0.00020 -0.00013 -3.13230 D55 3.09388 0.00021 0.00344 -0.00077 0.00267 3.09655 D56 -0.02360 -0.00004 0.00349 -0.00315 0.00034 -0.02326 D57 0.01229 -0.00027 0.00193 -0.00264 -0.00070 0.01159 D58 -3.10518 -0.00053 0.00198 -0.00502 -0.00304 -3.10823 D59 0.00772 -0.00010 0.00230 -0.00179 0.00052 0.00824 D60 -3.12939 -0.00007 0.00298 -0.00192 0.00106 -3.12833 D61 3.12553 -0.00003 -0.00094 0.00138 0.00044 3.12597 D62 -0.01159 0.00001 -0.00027 0.00125 0.00098 -0.01060 D63 0.00099 -0.00008 -0.00019 0.00024 0.00004 0.00103 D64 3.13981 0.00004 -0.00091 0.00133 0.00042 3.14024 D65 3.13808 -0.00011 -0.00087 0.00037 -0.00050 3.13758 D66 -0.00628 0.00001 -0.00159 0.00147 -0.00012 -0.00640 D67 -0.00291 0.00008 -0.00100 0.00008 -0.00092 -0.00383 D68 3.12838 0.00018 -0.00024 0.00126 0.00102 3.12940 D69 3.14145 -0.00004 -0.00028 -0.00102 -0.00130 3.14015 D70 -0.01045 0.00006 0.00048 0.00017 0.00064 -0.00980 D71 -0.00386 0.00010 0.00011 0.00115 0.00126 -0.00260 D72 3.11356 0.00035 0.00007 0.00353 0.00360 3.11715 D73 -3.13520 -0.00000 -0.00064 -0.00003 -0.00067 -3.13587 D74 -0.01778 0.00024 -0.00068 0.00235 0.00166 -0.01612 D75 -3.10315 0.00010 -0.00147 0.00097 -0.00052 -3.10367 D76 0.06314 0.00010 -0.00634 0.00205 -0.00430 0.05884 D77 -0.00994 -0.00004 -0.00712 0.00598 -0.00113 -0.01107 D78 -3.12683 -0.00004 -0.01198 0.00706 -0.00491 -3.13175 D79 3.10131 -0.00015 0.00268 -0.00399 -0.00132 3.09999 D80 -0.02263 -0.00008 -0.00159 0.00173 0.00013 -0.02250 D81 0.00856 0.00000 0.00834 -0.00901 -0.00068 0.00788 D82 -3.11538 0.00006 0.00407 -0.00330 0.00077 -3.11461 D83 0.00582 0.00005 0.00066 0.00073 0.00140 0.00721 D84 -3.13038 0.00004 0.00050 0.00061 0.00110 -3.12928 D85 3.12260 0.00004 0.00552 -0.00036 0.00516 3.12775 D86 -0.01360 0.00003 0.00535 -0.00048 0.00487 -0.00874 D87 -0.00010 -0.00001 0.00469 -0.00455 0.00014 0.00004 D88 3.13967 -0.00000 0.00073 0.00042 0.00115 3.14082 D89 3.13607 0.00000 0.00486 -0.00442 0.00044 3.13651 D90 -0.00734 0.00001 0.00090 0.00055 0.00144 -0.00590 D91 -0.00126 -0.00003 -0.00348 0.00153 -0.00195 -0.00321 D92 3.13180 -0.00003 -0.00327 0.00197 -0.00130 3.13050 D93 -3.14103 -0.00004 0.00048 -0.00344 -0.00296 3.13920 D94 -0.00798 -0.00004 0.00070 -0.00300 -0.00231 -0.01029 D95 -0.00307 0.00004 -0.00311 0.00536 0.00224 -0.00083 D96 3.12082 -0.00002 0.00117 -0.00038 0.00079 3.12160 D97 -3.13617 0.00003 -0.00333 0.00493 0.00159 -3.13457 D98 -0.01228 -0.00003 0.00095 -0.00081 0.00014 -0.01214 Item Value Threshold Converged? Maximum Force 0.003517 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.214688 0.001800 NO RMS Displacement 0.036628 0.001200 NO Predicted change in Energy=-2.053177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621358 0.992253 0.144019 2 8 0 0.665343 0.994740 1.582499 3 6 0 1.211646 -0.109870 2.140284 4 6 0 1.186527 -0.046158 3.643560 5 6 0 2.410455 -0.132766 4.339980 6 6 0 2.367979 -0.152866 5.739460 7 6 0 1.161373 -0.099582 6.425508 8 6 0 -0.060057 0.002444 5.748407 9 6 0 -0.034467 0.050504 4.339022 10 6 0 -1.316455 0.277041 3.583754 11 8 0 -1.530142 -0.683844 2.655809 12 6 0 -2.718704 -0.510103 1.862547 13 1 0 -2.734490 -1.355501 1.174664 14 1 0 -3.606432 -0.512189 2.500040 15 1 0 -2.675849 0.435742 1.316544 16 8 0 -2.071839 1.201363 3.777954 17 6 0 -1.321954 0.000742 6.538717 18 6 0 -1.498300 0.912660 7.590698 19 6 0 -2.654423 0.887517 8.368765 20 6 0 -3.651000 -0.056463 8.115262 21 6 0 -3.482147 -0.975710 7.078787 22 6 0 -2.327133 -0.948613 6.298131 23 1 0 -2.192371 -1.681895 5.507630 24 1 0 -4.247249 -1.721748 6.880892 25 1 0 -4.551755 -0.076744 8.722785 26 1 0 -2.778869 1.609665 9.171372 27 1 0 -0.731251 1.658292 7.781726 28 1 0 1.155663 -0.149795 7.510755 29 1 0 3.301071 -0.202223 6.293609 30 6 0 3.732810 -0.149892 3.654036 31 6 0 4.683031 -1.129589 3.978018 32 6 0 5.940495 -1.129301 3.375896 33 6 0 6.272597 -0.143426 2.445081 34 6 0 5.338025 0.841354 2.121499 35 6 0 4.079121 0.838945 2.720797 36 1 0 3.363405 1.619837 2.477684 37 1 0 5.590722 1.619241 1.405688 38 1 0 7.252669 -0.142022 1.975840 39 1 0 6.659283 -1.903355 3.631314 40 1 0 4.423883 -1.906346 4.692507 41 8 0 1.679291 -1.028702 1.508017 42 1 0 0.157571 1.938978 -0.134529 43 1 0 1.630514 0.918995 -0.269073 44 1 0 0.028716 0.148392 -0.218457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439155 0.000000 3 C 2.355460 1.352677 0.000000 4 C 3.693846 2.367081 1.504835 0.000000 5 C 4.698151 3.452591 2.505260 1.410851 0.000000 6 C 5.972516 4.636410 3.780611 2.408322 1.400269 7 C 6.398502 4.989822 4.285531 2.782575 2.431200 8 C 5.731772 4.343460 3.827322 2.446776 2.846994 9 C 4.349144 2.996621 2.532383 1.408487 2.451781 10 C 4.012284 2.906481 2.936767 2.524470 3.824875 11 O 3.707742 2.964759 2.848266 2.960167 4.320697 12 C 4.045545 3.714129 3.960427 4.317184 5.708619 13 H 4.223257 4.153171 4.249237 4.814998 6.163178 14 H 5.068372 4.621772 4.848212 4.949472 6.303354 15 H 3.543458 3.398055 4.011092 4.534884 5.944313 16 O 4.527971 3.514951 3.896482 3.491607 4.710280 17 C 6.756605 5.431526 5.077162 3.831006 4.333952 18 C 7.742888 6.386434 6.172227 4.869038 5.190226 19 C 8.853709 7.555511 7.398327 6.160536 6.551723 20 C 9.104591 7.900179 7.703800 6.587708 7.141415 21 C 8.294736 7.161950 6.868055 5.870380 6.552432 22 C 7.094622 5.913435 5.523960 4.495217 5.190828 23 H 6.620911 5.544146 5.039605 4.191342 4.994919 24 H 8.743833 7.719187 7.407500 6.543229 7.301104 25 H 10.074675 8.907854 8.749126 7.663376 8.227058 26 H 9.666222 8.356537 8.265422 7.001630 7.301198 27 H 7.785097 6.389146 6.223111 4.869029 4.992376 28 H 7.473858 6.057606 5.370910 3.868706 3.410073 29 H 6.813596 5.529407 4.650197 3.393879 2.148182 30 C 4.827613 3.874378 2.940971 2.548417 1.489778 31 C 5.974860 5.137422 4.058030 3.675763 2.507843 32 C 6.575655 5.962805 4.992793 4.883140 3.792588 33 C 6.206541 5.786257 5.070231 5.226272 4.301964 34 C 5.116654 4.706167 4.234641 4.509910 3.800163 35 C 4.315022 3.601926 3.075655 3.162594 2.520005 36 H 3.654952 2.910608 2.781328 2.978859 2.729080 37 H 5.165220 4.967959 4.765055 5.213306 4.668372 38 H 6.972548 6.696253 6.043346 6.291944 5.388532 39 H 7.549987 6.965911 5.925918 5.779308 4.657224 40 H 6.599228 5.675832 4.478798 3.878282 2.706244 41 O 2.657814 2.264500 1.209424 2.401823 3.058973 42 H 1.090401 2.024253 3.237842 4.390156 5.421147 43 H 1.092889 2.089405 2.653114 4.054299 4.791439 44 H 1.093030 2.089269 2.651355 4.036527 5.150833 6 7 8 9 10 6 C 0.000000 7 C 1.389028 0.000000 8 C 2.433014 1.400274 0.000000 9 C 2.788249 2.409561 1.410436 0.000000 10 C 4.290331 3.789069 2.517868 1.505072 0.000000 11 O 4.998619 4.668645 3.492320 2.368442 1.352791 12 C 6.405655 6.003677 4.736139 3.694907 2.355515 13 H 6.951179 6.657811 5.469527 4.390916 3.237241 14 H 6.805626 6.189629 4.836684 4.056774 2.653548 15 H 6.734155 6.411892 5.164448 4.032454 2.648279 16 O 5.039190 4.376719 3.060615 2.406276 1.209418 17 C 3.778626 2.487930 1.488952 2.549266 2.967857 18 C 4.417074 3.075088 2.508202 3.668722 4.061118 19 C 5.763693 4.394418 3.792146 4.878892 5.005913 20 C 6.471618 5.100594 4.301203 5.229794 5.108414 21 C 6.057626 4.770393 3.799657 4.521717 4.298239 22 C 4.794727 3.592597 2.519195 3.176895 3.145082 23 H 4.815441 3.820185 2.727955 3.003898 2.882006 24 H 6.893874 5.664980 4.667756 5.229677 4.843123 25 H 7.535830 6.157746 5.387815 6.295987 6.082924 26 H 6.432307 5.097725 4.657445 5.771857 5.927564 27 H 4.129936 2.917443 2.706792 3.862991 4.457946 28 H 2.146439 1.086422 2.146397 3.393584 4.659924 29 H 1.086360 2.146215 3.411204 3.874286 5.375365 30 C 2.492342 3.780989 4.335370 3.834285 5.067769 31 C 3.068572 4.410578 5.187741 4.876241 6.174778 32 C 4.393487 5.761984 6.551051 6.166013 7.394884 33 C 5.108724 6.478451 7.143930 6.588146 7.685510 34 C 4.785321 6.070772 6.557249 5.865707 6.836574 35 C 3.608881 4.808219 5.196051 4.490200 5.492965 36 H 3.843506 4.836390 5.003367 4.180062 4.992752 37 H 5.684014 6.911735 7.307841 6.535146 7.365769 38 H 6.166453 7.543555 8.229768 7.663161 8.728738 39 H 5.091541 6.425584 7.298197 7.008902 8.268542 40 H 2.897852 4.112379 4.986394 4.881711 6.240833 41 O 4.375670 5.031225 4.697818 3.480839 3.871452 42 H 6.615547 6.942437 6.197294 4.859616 4.331329 43 H 6.147782 6.787858 6.317290 4.976041 4.892955 44 H 6.407784 6.744382 5.969309 4.558969 4.035201 11 12 13 14 15 11 O 0.000000 12 C 1.439489 0.000000 13 H 2.023701 1.090013 0.000000 14 H 2.089188 1.092914 1.796685 0.000000 15 H 2.088001 1.092968 1.797810 1.779106 0.000000 16 O 2.259790 2.648836 3.708608 2.631406 2.647554 17 C 3.948287 4.906978 5.710316 4.668281 5.412332 18 C 5.186807 6.027052 6.916517 5.691152 6.401490 19 C 6.030841 6.654949 7.536088 6.107981 7.066709 20 C 5.890439 6.338092 7.120350 5.633862 6.885910 21 C 4.843371 5.292333 5.963380 4.603827 5.987132 22 C 3.737887 4.474374 5.155716 4.031447 5.182108 23 H 3.093143 3.864809 4.378929 3.523262 4.720523 24 H 5.129448 5.384080 5.914695 4.589722 6.171388 25 H 6.804918 7.114122 7.868405 6.309184 7.657288 26 H 7.019406 7.610253 8.528863 7.049383 7.942734 27 H 5.691999 6.609734 7.533205 6.393267 6.861098 28 H 5.573980 6.858775 7.532135 6.922149 7.306955 29 H 6.066809 7.481096 7.997603 7.886751 7.803957 30 C 5.383329 6.705313 7.030416 7.438241 6.846732 31 C 6.367924 7.722996 7.932809 8.442796 7.980403 32 C 7.518469 8.812227 8.952762 9.606860 8.996203 33 C 7.824270 9.017610 9.176639 9.886061 9.037904 34 C 7.055738 8.173394 8.419512 9.054208 8.064407 35 C 5.812654 6.983333 7.323347 7.806537 6.911159 36 H 5.411606 6.473568 6.909039 7.288666 6.262820 37 H 7.587734 8.590075 8.843733 9.504116 8.351336 38 H 8.825741 9.978807 10.092461 10.878045 9.967143 39 H 8.336997 9.644498 9.725135 10.421134 9.898193 40 H 6.410388 7.808631 7.995058 8.440175 8.202969 41 O 3.425904 4.442634 4.438399 5.402755 4.598750 42 H 4.184920 4.273087 4.575106 5.207388 3.520455 43 H 4.594973 5.049933 5.129422 6.094413 4.614377 44 H 3.374028 3.508919 3.440610 4.587036 3.123055 16 17 18 19 20 16 O 0.000000 17 C 3.102520 0.000000 18 C 3.866435 1.403338 0.000000 19 C 4.638259 2.431238 1.393786 0.000000 20 C 4.784153 2.813045 2.418363 1.395897 0.000000 21 C 4.198108 2.431371 2.786330 2.412630 1.395638 22 C 3.322479 1.403404 2.412889 2.786758 2.418786 23 H 3.364444 2.156857 3.398915 3.873172 3.401378 24 H 4.785940 3.411951 3.873067 3.399872 2.156933 25 H 5.677578 3.899714 3.403546 2.157544 1.086671 26 H 5.454866 3.412053 2.150396 1.086813 2.156840 27 H 4.246899 2.154408 1.086657 2.153438 3.402434 28 H 5.116269 2.665729 2.859847 4.040911 4.845426 29 H 6.096453 4.633966 5.095034 6.400134 7.188251 30 C 5.961141 5.821917 6.632560 8.006350 8.627394 31 C 7.148541 6.625306 7.445207 8.785534 9.366134 32 C 8.354109 8.001475 8.790326 10.142431 10.752179 33 C 8.556554 8.628780 9.379741 10.763111 11.429623 34 C 7.601285 8.035780 8.755145 10.144441 10.841303 35 C 6.251659 6.667136 7.404661 8.788772 9.468726 36 H 5.604257 6.408279 7.090782 8.453128 9.153914 37 H 8.032254 8.760857 9.434397 10.816759 11.542781 38 H 9.591598 9.714133 10.450763 11.835536 12.513585 39 H 9.267863 8.705098 9.494885 10.815615 11.393803 40 H 7.258697 6.329307 7.170674 8.451211 8.963318 41 O 4.919023 5.947703 7.131969 8.338035 8.544761 42 H 4.563098 7.104784 7.967080 9.017698 9.303013 43 H 5.492320 7.477049 8.459641 9.642298 9.957057 44 H 4.635988 6.892424 7.993672 9.026956 9.112253 21 22 23 24 25 21 C 0.000000 22 C 1.394351 0.000000 23 H 2.151919 1.086625 0.000000 24 H 1.086793 2.150394 2.471834 0.000000 25 H 2.157529 3.404122 4.298886 2.488239 0.000000 26 H 3.399657 3.873547 4.959975 4.301250 2.487635 27 H 3.872920 3.397624 4.296886 4.959679 4.300254 28 H 4.730540 3.773386 4.191560 5.662087 5.835150 29 H 6.872178 5.677482 5.743266 7.722111 8.220920 30 C 8.029103 6.659738 6.394577 8.750125 9.712445 31 C 8.735478 7.386344 7.065120 9.408892 10.435640 32 C 10.125274 8.770734 8.425744 10.790094 11.823045 33 C 10.831387 9.457783 9.132457 11.525393 12.513217 34 C 10.279682 8.910830 8.633628 11.004490 11.925922 35 C 8.913911 7.552004 7.311134 9.653599 10.552457 36 H 8.646883 7.319492 7.137833 9.406194 10.223963 37 H 11.010666 9.655169 9.396806 11.744179 12.620860 38 H 11.915174 10.540654 10.200663 12.601714 13.596689 39 H 10.751474 9.422267 9.051044 11.381792 12.447769 40 H 8.310579 7.005106 6.670055 8.944923 10.007631 41 O 7.594520 6.245241 5.604760 8.029445 9.580451 42 H 8.589230 7.476031 7.104006 9.056461 10.231954 43 H 9.149877 7.891710 7.399282 9.625156 10.957438 44 H 8.175545 7.015652 6.408686 8.496004 10.048742 26 27 28 29 30 26 H 0.000000 27 H 2.475120 0.000000 28 H 4.618863 2.627366 0.000000 29 H 6.966357 4.683549 2.467178 0.000000 30 C 8.714299 6.343123 4.638531 2.675161 0.000000 31 C 9.494967 7.180176 5.087489 2.851628 1.402744 32 C 10.822051 8.467243 6.399305 4.042163 2.431147 33 C 11.412509 8.987761 7.200284 4.862570 2.812851 34 C 10.778450 8.339165 6.893374 4.758649 2.430628 35 C 9.446478 7.030221 5.698061 3.801891 1.403091 36 H 9.084773 6.700788 5.773866 4.229075 2.156897 37 H 11.417355 8.979016 7.750553 5.696666 3.411266 38 H 12.468995 10.034561 8.234611 5.853364 3.899462 39 H 11.494010 9.194088 6.958079 4.610776 3.411655 40 H 9.181624 6.987513 4.659319 2.593891 2.154329 41 O 9.250037 7.238099 6.089296 5.120071 3.097522 42 H 9.763755 7.970940 7.988086 7.469089 5.612391 43 H 10.442303 8.422581 7.867243 6.864160 4.577440 44 H 9.908923 8.176814 7.816626 7.296454 5.367074 31 32 33 34 35 31 C 0.000000 32 C 1.394190 0.000000 33 C 2.418497 1.395943 0.000000 34 C 2.785731 2.412460 1.395680 0.000000 35 C 2.412558 2.787088 2.419175 1.394275 0.000000 36 H 3.398788 3.873750 3.401993 2.152215 1.086805 37 H 3.872576 3.399786 2.156916 1.086898 2.150188 38 H 3.403974 2.157934 1.086614 2.157338 3.404213 39 H 2.150463 1.086763 2.157318 3.399808 3.873821 40 H 1.086740 2.153456 3.402433 3.872414 3.397517 41 O 3.890185 4.653702 4.770771 4.154492 3.273855 42 H 6.841705 7.428298 6.955884 5.756000 4.974083 43 H 5.617147 6.004769 5.481269 4.412086 3.865412 44 H 6.395803 7.035695 6.794530 5.843317 5.051916 36 37 38 39 40 36 H 0.000000 37 H 2.471865 0.000000 38 H 4.299112 2.487808 0.000000 39 H 4.960500 4.301617 2.488974 0.000000 40 H 4.296978 4.959279 4.300598 2.474500 0.000000 41 O 3.285004 4.724549 5.662826 5.483952 4.294650 42 H 4.147634 5.656290 7.689253 8.439037 7.502546 43 H 3.322464 4.356422 6.146057 6.961839 6.356315 44 H 4.533704 5.978055 7.555446 7.936928 6.903406 41 42 43 44 41 O 0.000000 42 H 3.717622 0.000000 43 H 2.637035 1.796671 0.000000 44 H 2.662830 1.797177 1.778242 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939258 3.514151 -0.784406 2 8 0 -1.259209 2.248292 -0.863779 3 6 0 -1.464978 1.421224 0.186627 4 6 0 -0.692104 0.137745 0.045648 5 6 0 -1.405711 -1.079328 0.044997 6 6 0 -0.670445 -2.269921 -0.006220 7 6 0 0.717996 -2.259356 -0.045182 8 6 0 1.439236 -1.059219 -0.061027 9 6 0 0.713931 0.150186 -0.036491 10 6 0 1.449846 1.456269 -0.169981 11 8 0 1.162240 2.301851 0.846049 12 6 0 1.797720 3.590825 0.763349 13 1 0 1.459636 4.137913 1.643419 14 1 0 2.885094 3.481061 0.768952 15 1 0 1.497349 4.104071 -0.153676 16 8 0 2.210400 1.725106 -1.071078 17 6 0 2.927091 -1.114939 -0.048276 18 6 0 3.614067 -1.876944 -1.005757 19 6 0 5.003933 -1.976255 -0.973362 20 6 0 5.731501 -1.323311 0.023050 21 6 0 5.058686 -0.571472 0.987345 22 6 0 3.668507 -0.469241 0.953182 23 1 0 3.149864 0.099076 1.720501 24 1 0 5.615418 -0.068761 1.773761 25 1 0 6.815020 -1.401871 0.048912 26 1 0 5.519572 -2.560909 -1.730631 27 1 0 3.052216 -2.374712 -1.791489 28 1 0 1.264236 -3.198449 -0.051479 29 1 0 -1.202727 -3.216767 -0.024561 30 6 0 -2.894031 -1.145197 0.043080 31 6 0 -3.565248 -1.962809 0.964312 32 6 0 -4.955325 -2.067738 0.943335 33 6 0 -5.698018 -1.362963 -0.005536 34 6 0 -5.040110 -0.553149 -0.932510 35 6 0 -3.650215 -0.445200 -0.909209 36 1 0 -3.143767 0.172676 -1.646017 37 1 0 -5.608722 -0.008524 -1.681785 38 1 0 -6.781410 -1.444715 -0.023067 39 1 0 -5.458224 -2.697335 1.672550 40 1 0 -2.991695 -2.503006 1.712797 41 8 0 -2.194873 1.674812 1.117032 42 1 0 -1.667137 4.048241 -1.695270 43 1 0 -3.020555 3.364443 -0.731576 44 1 0 -1.615079 4.066943 0.101056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681906 0.1360002 0.1075980 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.1881625961 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.44D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002697 0.000791 0.000508 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09550841 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129293 -0.000009248 0.000436437 2 8 0.000117908 0.000473479 -0.000957332 3 6 -0.000721547 -0.001974595 0.000975096 4 6 0.001183092 0.001111205 0.000085433 5 6 -0.000633611 0.000036226 -0.000382810 6 6 0.000359312 -0.000216220 0.000400542 7 6 0.000174282 -0.000162766 0.000734321 8 6 -0.000480756 0.000220181 -0.000583492 9 6 0.000729895 -0.000543434 -0.000709271 10 6 0.000400218 0.000496906 0.000227189 11 8 -0.000608877 -0.001156776 0.000024022 12 6 0.001061090 0.000183920 0.000487824 13 1 -0.000032286 -0.000099055 -0.000080340 14 1 0.000030202 0.000009765 0.000047815 15 1 -0.000156361 0.000057912 -0.000150232 16 8 -0.000523883 0.000212284 0.000428153 17 6 -0.000468802 0.000246228 0.000769961 18 6 0.000449047 -0.000083604 -0.000498805 19 6 -0.000395948 0.000040944 0.000321613 20 6 -0.000005889 0.000116309 0.000182329 21 6 0.000216057 -0.000108769 -0.000254371 22 6 -0.000091020 0.000165363 -0.000192619 23 1 0.000017901 0.000117494 -0.000589459 24 1 -0.000029106 -0.000016377 0.000022904 25 1 0.000003439 -0.000010086 -0.000011370 26 1 0.000005860 0.000000357 -0.000001476 27 1 -0.000041991 0.000072930 0.000035386 28 1 -0.000003684 -0.000038349 -0.000157722 29 1 -0.000052815 0.000085776 -0.000116666 30 6 -0.000235372 -0.000183120 0.000625405 31 6 0.000076830 -0.000021273 0.000378825 32 6 0.000218098 0.000034167 -0.000108678 33 6 0.000058219 -0.000266009 0.000147939 34 6 -0.000403295 0.000310693 -0.000056761 35 6 0.000417539 0.000316466 -0.000225106 36 1 -0.000101824 -0.000051377 -0.000060293 37 1 0.000037047 -0.000043975 0.000010135 38 1 0.000040507 -0.000011422 0.000038501 39 1 0.000049532 0.000007524 -0.000032484 40 1 0.000007513 -0.000084044 -0.000153071 41 8 -0.000629478 0.000919103 -0.001285448 42 1 0.000070383 -0.000084465 0.000041322 43 1 0.000130285 0.000028578 0.000116800 44 1 -0.000108416 -0.000098849 0.000069851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974595 RMS 0.000422837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002947140 RMS 0.000452692 Search for a local minimum. Step number 25 out of a maximum of 228 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 19 20 21 22 23 24 25 DE= -1.89D-04 DEPred=-2.05D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.2316D+00 4.2802D-01 Trust test= 9.19D-01 RLast= 1.43D-01 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 1 0 -1 1 0 1 -1 1 1 0 1 1 0 0 0 -1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00270 0.00369 0.00369 0.00540 0.00794 Eigenvalues --- 0.00850 0.01265 0.01294 0.01328 0.01388 Eigenvalues --- 0.01497 0.01592 0.01689 0.01727 0.01762 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01773 0.01776 0.01784 0.01812 Eigenvalues --- 0.01974 0.02081 0.02456 0.02746 0.03420 Eigenvalues --- 0.06554 0.07415 0.09876 0.09918 0.10357 Eigenvalues --- 0.10400 0.15136 0.15599 0.15945 0.15980 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16034 0.16052 Eigenvalues --- 0.16059 0.16219 0.16269 0.16407 0.19338 Eigenvalues --- 0.21714 0.21875 0.21988 0.22005 0.22043 Eigenvalues --- 0.22276 0.22647 0.23195 0.23556 0.24150 Eigenvalues --- 0.24867 0.24981 0.25110 0.25267 0.25563 Eigenvalues --- 0.25893 0.26576 0.27191 0.27950 0.28678 Eigenvalues --- 0.29883 0.31668 0.32380 0.33135 0.33824 Eigenvalues --- 0.34769 0.34777 0.34798 0.34809 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34821 0.34824 Eigenvalues --- 0.34829 0.34852 0.35362 0.36855 0.38247 Eigenvalues --- 0.38256 0.38575 0.39125 0.39331 0.41036 Eigenvalues --- 0.41187 0.41593 0.41695 0.41770 0.41777 Eigenvalues --- 0.41795 0.41848 0.41967 0.42249 0.43027 Eigenvalues --- 0.46816 0.52576 0.56555 0.72859 0.81550 Eigenvalues --- 1.06408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.65491864D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02275 0.31213 -0.31852 -0.14789 0.28903 RFO-DIIS coefs: -0.00825 -0.10964 -0.03960 Iteration 1 RMS(Cart)= 0.01457591 RMS(Int)= 0.00006252 Iteration 2 RMS(Cart)= 0.00008919 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71961 -0.00066 -0.00037 -0.00049 -0.00086 2.71874 R2 2.06056 -0.00011 -0.00005 -0.00010 -0.00015 2.06041 R3 2.06526 0.00007 0.00000 0.00009 0.00010 2.06536 R4 2.06553 0.00011 0.00002 0.00019 0.00021 2.06574 R5 2.55619 0.00034 0.00021 0.00087 0.00107 2.55726 R6 2.84373 0.00061 0.00059 -0.00111 -0.00052 2.84320 R7 2.28548 -0.00027 -0.00006 -0.00025 -0.00030 2.28518 R8 2.66612 0.00026 -0.00021 -0.00105 -0.00126 2.66486 R9 2.66165 -0.00057 -0.00012 -0.00091 -0.00103 2.66063 R10 2.64612 0.00082 0.00001 0.00045 0.00045 2.64657 R11 2.81527 -0.00011 -0.00012 -0.00038 -0.00049 2.81478 R12 2.62488 0.00036 0.00026 0.00035 0.00061 2.62549 R13 2.05292 -0.00011 0.00003 -0.00021 -0.00018 2.05274 R14 2.64613 0.00028 0.00024 0.00016 0.00040 2.64654 R15 2.05304 -0.00016 -0.00011 -0.00019 -0.00030 2.05274 R16 2.66534 -0.00077 0.00013 -0.00047 -0.00033 2.66500 R17 2.81371 0.00017 0.00032 0.00116 0.00148 2.81519 R18 2.84417 -0.00068 -0.00114 -0.00071 -0.00185 2.84232 R19 2.55640 0.00044 0.00018 0.00126 0.00144 2.55784 R20 2.28547 0.00056 0.00061 -0.00110 -0.00049 2.28498 R21 2.72024 -0.00089 -0.00052 -0.00091 -0.00144 2.71880 R22 2.05983 0.00013 -0.00005 0.00028 0.00024 2.06006 R23 2.06531 0.00000 -0.00007 0.00015 0.00008 2.06538 R24 2.06541 0.00012 -0.00004 0.00037 0.00033 2.06574 R25 2.65192 -0.00019 0.00033 -0.00076 -0.00043 2.65149 R26 2.65205 -0.00018 -0.00005 -0.00022 -0.00027 2.65178 R27 2.63387 0.00046 0.00003 0.00034 0.00036 2.63424 R28 2.05348 0.00003 -0.00004 0.00004 0.00001 2.05349 R29 2.63786 0.00007 -0.00003 -0.00032 -0.00035 2.63751 R30 2.05378 -0.00000 0.00001 -0.00004 -0.00003 2.05375 R31 2.63737 0.00030 0.00001 0.00006 0.00007 2.63745 R32 2.05351 -0.00001 -0.00000 0.00000 -0.00000 2.05351 R33 2.63494 -0.00015 -0.00003 -0.00040 -0.00042 2.63452 R34 2.05374 0.00003 -0.00000 -0.00002 -0.00002 2.05372 R35 2.05342 0.00035 -0.00002 -0.00004 -0.00006 2.05336 R36 2.65080 0.00030 0.00006 0.00001 0.00007 2.65087 R37 2.65146 0.00039 0.00009 0.00003 0.00012 2.65158 R38 2.63464 0.00020 0.00003 0.00011 0.00014 2.63478 R39 2.05364 -0.00004 0.00002 -0.00016 -0.00014 2.05350 R40 2.63795 -0.00010 -0.00000 -0.00038 -0.00038 2.63757 R41 2.05368 0.00002 0.00000 -0.00001 -0.00001 2.05367 R42 2.63745 0.00031 0.00003 0.00010 0.00013 2.63758 R43 2.05340 0.00002 -0.00001 0.00002 0.00002 2.05342 R44 2.63480 -0.00020 -0.00001 -0.00036 -0.00037 2.63443 R45 2.05394 -0.00003 0.00000 -0.00009 -0.00008 2.05386 R46 2.05376 0.00004 -0.00001 0.00002 0.00001 2.05377 A1 1.84090 0.00003 -0.00017 -0.00005 -0.00022 1.84068 A2 1.92805 -0.00021 -0.00064 0.00075 0.00011 1.92815 A3 1.92770 -0.00012 -0.00014 0.00007 -0.00007 1.92763 A4 1.93306 0.00006 0.00019 -0.00004 0.00016 1.93321 A5 1.93369 0.00007 0.00033 -0.00034 -0.00002 1.93367 A6 1.90029 0.00016 0.00040 -0.00036 0.00004 1.90033 A7 2.00766 -0.00053 -0.00107 0.00096 -0.00011 2.00754 A8 1.95047 -0.00064 0.00019 -0.00211 -0.00195 1.94852 A9 2.16638 -0.00159 -0.00046 0.00003 -0.00045 2.16593 A10 2.16622 0.00223 0.00029 0.00209 0.00237 2.16859 A11 2.06693 0.00295 -0.00016 0.00335 0.00321 2.07013 A12 2.10671 -0.00222 -0.00027 -0.00222 -0.00247 2.10425 A13 2.10890 -0.00073 0.00028 -0.00103 -0.00072 2.10818 A14 2.05772 0.00000 -0.00034 0.00051 0.00016 2.05788 A15 2.14533 0.00098 -0.00025 -0.00018 -0.00044 2.14490 A16 2.07937 -0.00098 0.00068 -0.00050 0.00018 2.07955 A17 2.11698 0.00020 0.00004 0.00023 0.00026 2.11723 A18 2.07648 -0.00018 0.00001 -0.00021 -0.00020 2.07628 A19 2.08969 -0.00003 -0.00005 -0.00003 -0.00007 2.08961 A20 2.11963 -0.00058 0.00044 -0.00087 -0.00043 2.11920 A21 2.08997 0.00029 -0.00030 0.00026 -0.00005 2.08992 A22 2.07351 0.00029 -0.00015 0.00064 0.00049 2.07400 A23 2.05991 -0.00003 -0.00079 -0.00026 -0.00103 2.05888 A24 2.07433 0.00116 -0.00004 0.00052 0.00048 2.07481 A25 2.14814 -0.00114 0.00074 -0.00023 0.00051 2.14865 A26 2.10225 0.00113 0.00042 0.00147 0.00186 2.10411 A27 2.09548 0.00029 -0.00170 0.00154 -0.00020 2.09529 A28 2.08417 -0.00140 0.00140 -0.00290 -0.00155 2.08262 A29 1.95180 -0.00119 -0.00085 -0.00261 -0.00347 1.94833 A30 2.17301 0.00052 0.00008 0.00306 0.00314 2.17614 A31 2.15837 0.00067 0.00079 -0.00045 0.00033 2.15870 A32 2.00722 -0.00016 -0.00051 0.00043 -0.00008 2.00714 A33 1.84016 0.00000 -0.00079 0.00108 0.00029 1.84045 A34 1.92730 -0.00015 -0.00049 0.00095 0.00046 1.92776 A35 1.92556 0.00032 0.00006 0.00114 0.00120 1.92676 A36 1.93356 -0.00002 0.00031 -0.00082 -0.00051 1.93305 A37 1.93531 -0.00008 0.00049 -0.00126 -0.00077 1.93454 A38 1.90169 -0.00007 0.00039 -0.00101 -0.00062 1.90108 A39 2.09861 0.00062 -0.00051 -0.00041 -0.00093 2.09768 A40 2.11391 -0.00098 0.00090 -0.00005 0.00085 2.11476 A41 2.06927 0.00038 -0.00043 0.00045 0.00003 2.06930 A42 2.10713 -0.00021 0.00029 -0.00016 0.00012 2.10725 A43 2.08170 0.00018 0.00002 0.00018 0.00020 2.08190 A44 2.09412 0.00003 -0.00032 -0.00002 -0.00033 2.09378 A45 2.09788 -0.00011 -0.00007 -0.00022 -0.00029 2.09759 A46 2.08892 0.00005 0.00002 0.00029 0.00030 2.08922 A47 2.09637 0.00006 0.00005 -0.00006 -0.00001 2.09636 A48 2.08738 0.00004 -0.00012 0.00021 0.00009 2.08747 A49 2.09772 -0.00001 0.00004 -0.00017 -0.00013 2.09759 A50 2.09808 -0.00003 0.00008 -0.00004 0.00004 2.09812 A51 2.09811 -0.00001 0.00012 -0.00009 0.00002 2.09813 A52 2.09693 -0.00002 0.00001 -0.00018 -0.00017 2.09676 A53 2.08812 0.00003 -0.00012 0.00028 0.00015 2.08827 A54 2.10653 -0.00010 0.00020 -0.00017 0.00003 2.10656 A55 2.08562 -0.00015 0.00011 -0.00009 0.00002 2.08564 A56 2.09083 0.00025 -0.00033 0.00029 -0.00004 2.09079 A57 2.09782 0.00017 -0.00037 0.00049 0.00010 2.09792 A58 2.11441 -0.00013 0.00048 -0.00102 -0.00057 2.11384 A59 2.06990 -0.00005 -0.00006 0.00038 0.00032 2.07021 A60 2.10723 -0.00006 0.00005 -0.00039 -0.00033 2.10690 A61 2.08233 0.00009 -0.00006 0.00025 0.00019 2.08252 A62 2.09344 -0.00003 0.00001 0.00011 0.00012 2.09355 A63 2.09751 -0.00001 -0.00004 -0.00005 -0.00009 2.09742 A64 2.08850 0.00006 0.00003 0.00034 0.00036 2.08887 A65 2.09716 -0.00006 0.00001 -0.00029 -0.00028 2.09688 A66 2.08703 0.00011 0.00004 0.00038 0.00041 2.08744 A67 2.09837 -0.00010 -0.00003 -0.00037 -0.00040 2.09798 A68 2.09778 -0.00002 -0.00001 -0.00001 -0.00002 2.09776 A69 2.09871 -0.00004 -0.00001 -0.00022 -0.00023 2.09848 A70 2.09670 -0.00003 0.00001 -0.00009 -0.00008 2.09662 A71 2.08775 0.00007 0.00000 0.00030 0.00030 2.08805 A72 2.10594 0.00004 0.00002 -0.00012 -0.00009 2.10585 A73 2.08590 -0.00007 0.00001 -0.00014 -0.00013 2.08577 A74 2.09119 0.00003 -0.00005 0.00030 0.00025 2.09144 D1 3.14002 0.00004 0.00053 0.00080 0.00133 3.14135 D2 -1.05355 0.00001 0.00032 0.00112 0.00145 -1.05211 D3 1.04984 -0.00000 0.00032 0.00120 0.00152 1.05136 D4 -3.11461 0.00014 0.00133 0.00405 0.00539 -3.10921 D5 0.04292 0.00010 0.00362 0.00349 0.00710 0.05002 D6 -2.12177 0.00016 0.00674 0.00506 0.01181 -2.10997 D7 1.05801 0.00024 0.00912 0.00215 0.01127 1.06928 D8 1.00389 0.00015 0.00446 0.00561 0.01006 1.01395 D9 -2.09952 0.00023 0.00684 0.00269 0.00953 -2.08999 D10 -3.07627 0.00016 0.00271 -0.00268 0.00002 -3.07624 D11 0.10771 0.00025 0.00057 0.00207 0.00263 0.11035 D12 0.02709 0.00005 0.00029 0.00021 0.00052 0.02761 D13 -3.07212 0.00013 -0.00185 0.00496 0.00313 -3.06899 D14 3.05294 0.00012 -0.00194 0.00491 0.00294 3.05588 D15 -0.14342 0.00038 -0.00170 0.00709 0.00543 -0.13799 D16 -0.04954 0.00012 0.00048 0.00183 0.00231 -0.04723 D17 3.03728 0.00038 0.00072 0.00401 0.00480 3.04208 D18 0.00826 -0.00011 -0.00132 -0.00052 -0.00185 0.00641 D19 -3.12369 -0.00001 -0.00095 0.00108 0.00012 -3.12357 D20 3.10911 -0.00014 0.00069 -0.00507 -0.00437 3.10474 D21 -0.02284 -0.00004 0.00107 -0.00348 -0.00240 -0.02524 D22 -2.27766 -0.00013 -0.01263 -0.00583 -0.01845 -2.29611 D23 0.91420 -0.00002 -0.01277 -0.00225 -0.01503 0.89918 D24 0.90682 -0.00006 -0.01476 -0.00105 -0.01581 0.89102 D25 -2.18450 0.00004 -0.01490 0.00253 -0.01238 -2.19689 D26 -0.02188 -0.00004 0.00158 -0.00129 0.00028 -0.02159 D27 3.10647 0.00006 -0.00045 0.00169 0.00125 3.10772 D28 3.11000 -0.00014 0.00120 -0.00290 -0.00170 3.10830 D29 -0.04484 -0.00005 -0.00083 0.00008 -0.00074 -0.04558 D30 -0.00023 0.00024 -0.00074 0.00330 0.00258 0.00235 D31 3.09962 0.00004 -0.00284 0.00430 0.00146 3.10108 D32 -3.12870 0.00015 0.00127 0.00035 0.00163 -3.12707 D33 -0.02885 -0.00005 -0.00084 0.00134 0.00051 -0.02834 D34 0.03538 -0.00026 -0.00029 -0.00352 -0.00381 0.03156 D35 -3.05180 -0.00057 -0.00055 -0.00582 -0.00632 -3.05812 D36 -3.06257 -0.00011 0.00194 -0.00458 -0.00265 -3.06522 D37 0.13343 -0.00042 0.00168 -0.00688 -0.00516 0.12828 D38 0.93630 -0.00033 -0.00546 -0.00275 -0.00822 0.92808 D39 -2.14772 -0.00055 -0.00463 -0.00265 -0.00728 -2.15500 D40 -2.24928 -0.00051 -0.00773 -0.00171 -0.00943 -2.25871 D41 0.94989 -0.00073 -0.00689 -0.00160 -0.00849 0.94140 D42 0.99600 0.00033 -0.01036 0.00327 -0.00708 0.98892 D43 -2.14836 -0.00030 -0.01033 0.00156 -0.00876 -2.15712 D44 -2.19979 0.00066 -0.01008 0.00556 -0.00452 -2.20431 D45 0.93903 0.00004 -0.01005 0.00386 -0.00620 0.93283 D46 -3.10841 -0.00005 0.00329 0.00203 0.00533 -3.10309 D47 0.03592 0.00056 0.00327 0.00371 0.00698 0.04290 D48 3.13756 0.00009 0.00066 0.00219 0.00285 3.14041 D49 -1.05624 -0.00001 0.00030 0.00235 0.00265 -1.05359 D50 1.04703 0.00002 0.00051 0.00245 0.00296 1.04999 D51 -3.09988 0.00001 0.00037 0.00086 0.00123 -3.09865 D52 0.06541 -0.00005 0.00080 0.00075 0.00155 0.06696 D53 -0.01441 0.00018 -0.00040 0.00075 0.00034 -0.01406 D54 -3.13230 0.00012 0.00003 0.00063 0.00066 -3.13164 D55 3.09655 0.00006 -0.00061 -0.00144 -0.00204 3.09451 D56 -0.02326 -0.00010 0.00032 -0.00286 -0.00255 -0.02581 D57 0.01159 -0.00017 0.00022 -0.00131 -0.00108 0.01050 D58 -3.10823 -0.00033 0.00115 -0.00273 -0.00159 -3.10981 D59 0.00824 -0.00006 0.00014 0.00045 0.00059 0.00883 D60 -3.12833 -0.00006 0.00019 0.00010 0.00029 -3.12804 D61 3.12597 -0.00001 -0.00029 0.00056 0.00028 3.12624 D62 -0.01060 -0.00000 -0.00024 0.00022 -0.00002 -0.01062 D63 0.00103 -0.00006 0.00030 -0.00109 -0.00079 0.00024 D64 3.14024 0.00001 0.00012 -0.00045 -0.00033 3.13990 D65 3.13758 -0.00007 0.00026 -0.00075 -0.00049 3.13709 D66 -0.00640 0.00001 0.00008 -0.00011 -0.00003 -0.00643 D67 -0.00383 0.00007 -0.00048 0.00053 0.00005 -0.00378 D68 3.12940 0.00011 -0.00038 0.00088 0.00050 3.12990 D69 3.14015 -0.00001 -0.00030 -0.00011 -0.00041 3.13975 D70 -0.00980 0.00004 -0.00020 0.00024 0.00004 -0.00976 D71 -0.00260 0.00005 0.00021 0.00068 0.00090 -0.00170 D72 3.11715 0.00021 -0.00071 0.00211 0.00140 3.11855 D73 -3.13587 0.00001 0.00011 0.00034 0.00045 -3.13542 D74 -0.01612 0.00016 -0.00081 0.00176 0.00096 -0.01516 D75 -3.10367 0.00010 -0.00003 0.00267 0.00265 -3.10102 D76 0.05884 0.00015 -0.00005 0.00413 0.00409 0.06293 D77 -0.01107 -0.00000 0.00014 -0.00086 -0.00072 -0.01179 D78 -3.13175 0.00005 0.00012 0.00061 0.00073 -3.13102 D79 3.09999 -0.00009 -0.00050 -0.00166 -0.00216 3.09783 D80 -0.02250 -0.00013 0.00037 -0.00416 -0.00379 -0.02628 D81 0.00788 0.00000 -0.00064 0.00186 0.00122 0.00910 D82 -3.11461 -0.00003 0.00023 -0.00064 -0.00041 -3.11502 D83 0.00721 0.00001 0.00035 -0.00041 -0.00006 0.00715 D84 -3.12928 0.00001 0.00006 0.00056 0.00062 -3.12865 D85 3.12775 -0.00004 0.00038 -0.00189 -0.00151 3.12624 D86 -0.00874 -0.00004 0.00008 -0.00092 -0.00083 -0.00956 D87 0.00004 -0.00002 -0.00035 0.00070 0.00035 0.00040 D88 3.14082 -0.00002 -0.00004 -0.00038 -0.00042 3.14040 D89 3.13651 -0.00002 -0.00006 -0.00027 -0.00033 3.13618 D90 -0.00590 -0.00002 0.00025 -0.00135 -0.00110 -0.00700 D91 -0.00321 0.00002 -0.00015 0.00029 0.00014 -0.00307 D92 3.13050 0.00001 0.00001 -0.00021 -0.00020 3.13030 D93 3.13920 0.00002 -0.00046 0.00137 0.00091 3.14011 D94 -0.01029 0.00001 -0.00030 0.00087 0.00057 -0.00971 D95 -0.00083 -0.00001 0.00065 -0.00159 -0.00094 -0.00177 D96 3.12160 0.00002 -0.00022 0.00091 0.00069 3.12229 D97 -3.13457 -0.00001 0.00049 -0.00109 -0.00060 -3.13517 D98 -0.01214 0.00002 -0.00038 0.00141 0.00103 -0.01111 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.043391 0.001800 NO RMS Displacement 0.014576 0.001200 NO Predicted change in Energy=-4.280211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617280 1.004346 0.150584 2 8 0 0.672705 1.003246 1.588214 3 6 0 1.206369 -0.111392 2.139628 4 6 0 1.186197 -0.051080 3.642842 5 6 0 2.409441 -0.140804 4.338716 6 6 0 2.367200 -0.163655 5.738399 7 6 0 1.160823 -0.107821 6.425301 8 6 0 -0.060505 -0.000699 5.748360 9 6 0 -0.033612 0.046511 4.339149 10 6 0 -1.315607 0.270124 3.584974 11 8 0 -1.521231 -0.691058 2.654407 12 6 0 -2.705057 -0.520010 1.854883 13 1 0 -2.716317 -1.366369 1.167897 14 1 0 -3.596567 -0.522471 2.487144 15 1 0 -2.661538 0.424975 1.307098 16 8 0 -2.077834 1.188166 3.780603 17 6 0 -1.323309 0.002129 6.538697 18 6 0 -1.491261 0.907931 7.597012 19 6 0 -2.646812 0.886665 8.376388 20 6 0 -3.650547 -0.048024 8.117767 21 6 0 -3.490110 -0.961174 7.074535 22 6 0 -2.336307 -0.937181 6.292390 23 1 0 -2.208869 -1.665020 5.495714 24 1 0 -4.261329 -1.699738 6.872457 25 1 0 -4.550659 -0.065621 8.726323 26 1 0 -2.764959 1.604264 9.183987 27 1 0 -0.718372 1.646389 7.792333 28 1 0 1.155604 -0.159091 7.510342 29 1 0 3.300364 -0.215350 6.292028 30 6 0 3.731353 -0.155168 3.652421 31 6 0 4.689998 -1.122865 3.987621 32 6 0 5.948151 -1.116982 3.386794 33 6 0 6.271944 -0.137683 2.446463 34 6 0 5.329002 0.835473 2.111890 35 6 0 4.069845 0.827891 2.710156 36 1 0 3.346942 1.599309 2.458203 37 1 0 5.575708 1.608249 1.388561 38 1 0 7.252721 -0.131957 1.978708 39 1 0 6.673866 -1.881862 3.650113 40 1 0 4.436699 -1.895399 4.708643 41 8 0 1.660774 -1.032589 1.501481 42 1 0 0.167408 1.959319 -0.122257 43 1 0 1.621728 0.914726 -0.270804 44 1 0 0.007342 0.171354 -0.208666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438698 0.000000 3 C 2.355460 1.353245 0.000000 4 C 3.692351 2.365750 1.504558 0.000000 5 C 4.697197 3.448241 2.506838 1.410183 0.000000 6 C 5.970773 4.632171 3.781721 2.408070 1.400507 7 C 6.395657 4.986997 4.285916 2.783153 2.431866 8 C 5.727530 4.341926 3.826248 2.447450 2.847342 9 C 4.345708 2.996976 2.529897 1.407942 2.450223 10 C 4.008761 2.911684 2.931713 2.523003 3.822691 11 O 3.703613 2.969981 2.835632 2.952413 4.311595 12 C 4.033140 3.714929 3.943007 4.307964 5.698361 13 H 4.215220 4.156587 4.231630 4.804680 6.150569 14 H 5.054423 4.621967 4.833007 4.942943 6.296517 15 H 3.524746 3.395674 3.992681 4.526300 5.935119 16 O 4.524872 3.522248 3.894565 3.494082 4.713097 17 C 6.751170 5.430800 5.075821 3.832288 4.335178 18 C 7.739801 6.387292 6.172460 4.870724 5.189587 19 C 8.850536 7.557254 7.398668 6.162611 6.551654 20 C 9.099331 7.901313 7.702713 6.589314 7.142358 21 C 8.287039 7.161543 6.865301 5.871341 6.554572 22 C 7.086252 5.911741 5.520680 4.495922 5.193571 23 H 6.609315 5.540006 5.033977 4.190991 4.999066 24 H 8.734785 7.718422 7.403933 6.544007 7.304059 25 H 10.069543 8.909467 8.748143 7.665083 8.227984 26 H 9.664460 8.359098 8.266674 7.004005 7.300433 27 H 7.784118 6.390604 6.224748 4.871043 4.990464 28 H 7.470569 6.054405 5.371165 3.869129 3.410520 29 H 6.812043 5.524078 4.651671 3.393357 2.148192 30 C 4.827503 3.867583 2.943807 2.547301 1.489516 31 C 5.986227 5.139664 4.071096 3.680247 2.507719 32 C 6.587206 5.963270 5.005111 4.886503 3.792302 33 C 6.208906 5.778390 5.074928 5.225289 4.301113 34 C 5.106424 4.688655 4.230062 4.504733 3.799435 35 C 4.301482 3.581907 3.067124 3.155617 2.519429 36 H 3.623554 2.874668 2.758630 2.965800 2.728229 37 H 5.146192 4.944222 4.755249 5.206051 4.667746 38 H 6.975837 6.688631 6.048528 6.291152 5.387679 39 H 7.566976 6.970596 5.942192 5.785008 4.657336 40 H 6.616069 5.683913 4.496392 3.886284 2.706515 41 O 2.657612 2.264602 1.209264 2.402916 3.066869 42 H 1.090322 2.023638 3.237810 4.388121 5.416411 43 H 1.092939 2.089121 2.652475 4.054515 4.793987 44 H 1.093143 2.088906 2.651810 4.034017 5.152301 6 7 8 9 10 6 C 0.000000 7 C 1.389352 0.000000 8 C 2.433189 1.400488 0.000000 9 C 2.786750 2.408843 1.410259 0.000000 10 C 4.288179 3.787216 2.515724 1.504092 0.000000 11 O 4.990898 4.664035 3.490395 2.365454 1.353553 12 C 6.398163 6.000304 4.735241 3.691767 2.355440 13 H 6.941049 6.652553 5.468001 4.387479 3.237647 14 H 6.801907 6.189813 4.838545 4.055652 2.652587 15 H 6.728382 6.410173 5.164434 4.030206 2.650326 16 O 5.041698 4.377546 3.058608 2.407112 1.209157 17 C 3.779923 2.489148 1.489736 2.550157 2.965866 18 C 4.414800 3.072167 2.508024 3.671574 4.066215 19 C 5.762159 4.392474 3.792483 4.882005 5.010976 20 C 6.472097 5.100715 4.301712 5.231549 5.108755 21 C 6.060477 4.772934 3.800453 4.521632 4.292039 22 C 4.798774 3.596585 2.520365 3.175721 3.135206 23 H 4.822178 3.826725 2.729333 2.999788 2.862452 24 H 6.898046 5.668676 4.668752 5.228827 4.833754 25 H 7.536184 6.157719 5.388316 6.297903 6.083729 26 H 6.429360 5.094442 4.657629 5.775751 5.935444 27 H 4.125003 2.911597 2.706198 3.866909 4.466841 28 H 2.146571 1.086264 2.146762 3.393077 4.658285 29 H 1.086265 2.146383 3.411318 3.872687 5.373175 30 C 2.492446 3.781366 4.335321 3.832392 5.065296 31 C 3.062792 4.407684 5.189098 4.878884 6.178174 32 C 4.388860 5.759292 6.551873 6.167835 7.397670 33 C 5.107303 6.477315 7.142913 6.586063 7.683323 34 C 4.787702 6.071987 6.555142 5.860100 6.829379 35 C 3.612813 4.810433 5.193942 4.483584 5.484478 36 H 3.850665 4.840586 4.999585 4.168607 4.977520 37 H 5.688168 6.914106 7.305030 6.527593 7.355612 38 H 6.164787 7.542148 8.228656 7.661213 8.726855 39 H 5.085326 6.422035 7.300217 7.013106 8.274476 40 H 2.888280 4.107763 4.989563 4.887865 6.248291 41 O 4.382415 5.034794 4.697188 3.476745 3.859643 42 H 6.610098 6.937612 6.193364 4.858331 4.335467 43 H 6.150541 6.789393 6.316506 4.974496 4.889833 44 H 6.406930 6.739286 5.959897 4.549712 4.018912 11 12 13 14 15 11 O 0.000000 12 C 1.438729 0.000000 13 H 2.023361 1.090138 0.000000 14 H 2.088880 1.092954 1.796501 0.000000 15 H 2.088318 1.093142 1.797580 1.778888 0.000000 16 O 2.260444 2.649466 3.709386 2.627901 2.653563 17 C 3.950618 4.911208 5.714783 4.675253 5.416575 18 C 5.194902 6.040228 6.928688 5.708688 6.416059 19 C 6.041292 6.671742 7.552703 6.129510 7.084365 20 C 5.898795 6.351412 7.135230 5.650835 6.898339 21 C 4.846337 5.296763 5.970872 4.609550 5.989264 22 C 3.736287 4.472300 5.156455 4.029905 5.178260 23 H 3.081310 3.848753 4.367688 3.504657 4.702924 24 H 5.130060 5.384216 5.919476 4.588991 6.168222 25 H 6.814453 7.129473 7.885845 6.328219 7.671660 26 H 7.032124 7.630982 8.548960 7.075470 7.965350 27 H 5.701449 6.625218 7.546631 6.413501 6.879391 28 H 5.570326 6.857053 7.528339 6.924427 7.306979 29 H 6.058577 7.473029 7.986364 7.882838 7.797680 30 C 5.373346 6.692655 7.015149 7.429078 6.834190 31 C 6.367360 7.720029 7.928659 8.442693 7.976596 32 C 7.517278 8.808016 8.947553 9.605440 8.990524 33 C 7.815564 9.004593 9.161509 9.876095 9.023405 34 C 7.039198 8.151656 8.394426 9.036073 8.041450 35 C 5.794000 6.960433 7.296940 7.787624 6.887846 36 H 5.383622 6.440668 6.871917 7.260517 6.229441 37 H 7.566751 8.562594 8.812192 9.480374 8.322199 38 H 8.817675 9.966106 10.077842 10.868214 9.952576 39 H 8.340806 9.645812 9.726390 10.425078 9.897524 40 H 6.416170 7.812830 7.998899 8.447092 8.206071 41 O 3.401622 4.410002 4.402455 5.373210 4.565595 42 H 4.193550 4.278693 4.587000 5.209200 3.521392 43 H 4.584058 5.029720 5.108022 6.074736 4.590860 44 H 3.358195 3.477546 3.417285 4.553784 3.079737 16 17 18 19 20 16 O 0.000000 17 C 3.095654 0.000000 18 C 3.871379 1.403109 0.000000 19 C 4.640676 2.431290 1.393978 0.000000 20 C 4.776252 2.812830 2.418170 1.395711 0.000000 21 C 4.179016 2.431071 2.786024 2.412567 1.395678 22 C 3.300451 1.403259 2.412588 2.786732 2.418642 23 H 3.331583 2.156714 3.398601 3.873135 3.401217 24 H 4.761008 3.411701 3.872750 3.399699 2.156852 25 H 5.669831 3.899498 3.403389 2.157298 1.086670 26 H 5.462768 3.412147 2.150738 1.086795 2.156651 27 H 4.260526 2.154331 1.086660 2.153412 3.402145 28 H 5.116754 2.667413 2.855160 4.037574 4.845656 29 H 6.099354 4.635353 5.091602 6.397491 7.188635 30 C 5.963860 5.822794 6.630662 8.005140 8.628049 31 C 7.154528 6.628232 7.440417 8.782270 9.368995 32 C 8.359739 8.003814 8.784707 10.138246 10.754524 33 C 8.559007 8.628662 9.374904 10.759067 11.429241 34 C 7.600672 8.033948 8.752588 10.142000 10.838977 35 C 6.250569 6.665262 7.403626 8.787668 9.466463 36 H 5.598747 6.404112 7.091796 8.453275 9.149274 37 H 8.029635 8.757851 9.432782 10.814816 11.539031 38 H 9.594207 9.713896 10.445283 11.830835 12.513047 39 H 9.275470 8.709084 9.488427 10.810987 11.398087 40 H 7.266964 6.334619 7.165337 8.447980 8.968749 41 O 4.909515 5.945497 7.131370 8.336856 8.541354 42 H 4.568162 7.100784 7.965156 9.016506 9.300763 43 H 5.493216 7.474983 8.461281 9.643399 9.954491 44 H 4.614773 6.879402 7.982291 9.014397 9.097129 21 22 23 24 25 21 C 0.000000 22 C 1.394127 0.000000 23 H 2.151664 1.086592 0.000000 24 H 1.086780 2.150274 2.471684 0.000000 25 H 2.157586 3.403968 4.298708 2.488145 0.000000 26 H 3.399574 3.873502 4.959921 4.301014 2.487307 27 H 3.872616 3.397408 4.296681 4.959363 4.299970 28 H 4.734546 3.779190 4.200741 5.667773 5.835133 29 H 6.875981 5.682702 5.752157 7.727840 8.221117 30 C 8.031814 6.663143 6.400282 8.754272 9.713095 31 C 8.744676 7.396986 7.082559 9.422384 10.438524 32 C 10.134323 8.781063 8.443036 10.803839 11.825436 33 C 10.834893 9.462154 9.140836 11.531665 12.512816 34 C 10.277769 8.909312 8.632625 11.002942 11.923522 35 C 8.910751 7.548951 7.307269 9.649980 10.550152 36 H 8.637817 7.309862 7.123858 9.394420 10.219266 37 H 11.005513 9.650220 9.390561 11.738108 12.616968 38 H 11.919039 10.545411 10.209862 12.608730 13.596120 39 H 10.764792 9.437016 9.075033 11.401542 12.452172 40 H 8.324934 7.021399 6.695978 8.965270 10.013113 41 O 7.589179 6.240077 5.597142 8.022704 9.576808 42 H 8.584902 7.470341 7.095359 9.051432 10.230244 43 H 9.143517 7.884866 7.387915 9.616234 10.954804 44 H 8.158420 6.998947 6.389351 8.477313 10.033222 26 27 28 29 30 26 H 0.000000 27 H 2.475277 0.000000 28 H 4.613168 2.617453 0.000000 29 H 6.961505 4.676240 2.467276 0.000000 30 C 8.711824 6.339126 4.638755 2.675238 0.000000 31 C 9.487667 7.169035 5.082358 2.839887 1.402782 32 C 10.813460 8.455029 6.394507 4.032878 2.431016 33 C 11.405886 8.979185 7.198630 4.860524 2.812339 34 C 10.775796 8.336410 6.895628 4.763733 2.430450 35 C 9.446046 7.030325 5.701642 3.809234 1.403156 36 H 9.087987 6.706857 5.780834 4.241859 2.156877 37 H 11.416453 8.979153 7.754806 5.704971 3.411210 38 H 12.461317 10.024922 8.232530 5.850881 3.898960 39 H 11.483390 9.178873 6.951296 4.597553 3.411724 40 H 9.172798 6.973389 4.650792 2.573117 2.154419 41 O 9.249919 7.239618 6.092996 5.128886 3.111865 42 H 9.763760 7.970148 7.982528 7.462416 5.605440 43 H 10.445647 8.427667 7.868709 6.867725 4.581144 44 H 9.897515 8.168131 7.810940 7.297435 5.374278 31 32 33 34 35 31 C 0.000000 32 C 1.394266 0.000000 33 C 2.418327 1.395741 0.000000 34 C 2.785997 2.412635 1.395747 0.000000 35 C 2.412873 2.787186 2.418907 1.394079 0.000000 36 H 3.398992 3.873863 3.401900 2.152195 1.086809 37 H 3.872800 3.399785 2.156891 1.086854 2.150162 38 H 3.403701 2.157518 1.086623 2.157395 3.403972 39 H 2.150749 1.086757 2.156960 3.399809 3.873914 40 H 1.086665 2.153533 3.402227 3.872594 3.397770 41 O 3.919852 4.684350 4.791319 4.161508 3.275042 42 H 6.844324 7.429271 6.947021 5.735547 4.952949 43 H 5.630296 6.018621 5.487769 4.407651 3.858359 44 H 6.419587 7.062603 6.811054 5.843467 5.045245 36 37 38 39 40 36 H 0.000000 37 H 2.472168 0.000000 38 H 4.299106 2.487763 0.000000 39 H 4.960608 4.301331 2.488139 0.000000 40 H 4.297096 4.959419 4.300262 2.474992 0.000000 41 O 3.268847 4.723715 5.684079 5.519871 4.328520 42 H 4.110695 5.626325 7.680440 8.445084 7.511544 43 H 3.300378 4.343780 6.153367 6.979870 6.373049 44 H 4.506016 5.968459 7.574439 7.971726 6.933296 41 42 43 44 41 O 0.000000 42 H 3.717281 0.000000 43 H 2.633354 1.796744 0.000000 44 H 2.666068 1.797195 1.778400 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934287 3.509838 -0.799959 2 8 0 -1.264032 2.239040 -0.875336 3 6 0 -1.461868 1.423673 0.186414 4 6 0 -0.692753 0.137823 0.049491 5 6 0 -1.405524 -1.078961 0.052683 6 6 0 -0.669848 -2.269727 0.004994 7 6 0 0.718846 -2.259247 -0.036437 8 6 0 1.439591 -1.058653 -0.058045 9 6 0 0.712690 0.149586 -0.033538 10 6 0 1.448554 1.454784 -0.164896 11 8 0 1.152170 2.299093 0.850686 12 6 0 1.779823 3.591182 0.770071 13 1 0 1.437924 4.135566 1.650499 14 1 0 2.867903 3.488294 0.776648 15 1 0 1.477837 4.104884 -0.146376 16 8 0 2.215654 1.725172 -1.059608 17 6 0 2.928313 -1.112973 -0.049597 18 6 0 3.611559 -1.885314 -1.001112 19 6 0 5.001663 -1.985144 -0.972479 20 6 0 5.732575 -1.322664 0.014891 21 6 0 5.063303 -0.560103 0.973271 22 6 0 3.673355 -0.456830 0.942131 23 1 0 3.157693 0.121067 1.704240 24 1 0 5.623013 -0.049507 1.752441 25 1 0 6.816112 -1.401759 0.038150 26 1 0 5.514632 -2.577782 -1.725317 27 1 0 3.047023 -2.390905 -1.779898 28 1 0 1.264970 -3.198234 -0.041057 29 1 0 -1.202048 -3.216562 -0.010461 30 6 0 -2.893578 -1.144796 0.047941 31 6 0 -3.566091 -1.975255 0.956709 32 6 0 -4.956014 -2.081920 0.929981 33 6 0 -5.696553 -1.366124 -0.012001 34 6 0 -5.037273 -0.543671 -0.926896 35 6 0 -3.647777 -0.434402 -0.898300 36 1 0 -3.139820 0.193853 -1.625231 37 1 0 -5.604675 0.009389 -1.670827 38 1 0 -6.779731 -1.449727 -0.034005 39 1 0 -5.460662 -2.720977 1.649687 40 1 0 -2.994129 -2.523020 1.700789 41 8 0 -2.183461 1.689028 1.119799 42 1 0 -1.671436 4.032165 -1.720223 43 1 0 -3.015752 3.368126 -0.730194 44 1 0 -1.593742 4.069854 0.074897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681333 0.1361194 0.1076080 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.7506398262 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.44D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000251 0.000025 -0.000177 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09557375 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009779 0.000005978 0.000228400 2 8 -0.000143035 0.000158823 -0.000686072 3 6 -0.000390013 -0.001595255 0.000647368 4 6 0.000904910 0.000886110 0.000189946 5 6 -0.000180756 0.000100035 -0.000352284 6 6 -0.000002448 -0.000137102 0.000469114 7 6 0.000348686 -0.000105278 0.000436083 8 6 -0.000548991 0.000017719 -0.000237881 9 6 0.000216831 -0.000294598 -0.000208421 10 6 0.000418091 -0.000068529 -0.000215325 11 8 -0.000552001 -0.000638408 0.000001279 12 6 0.000547161 0.000029792 0.000231941 13 1 -0.000017998 -0.000052321 -0.000045162 14 1 0.000042861 0.000005166 0.000054049 15 1 -0.000062294 0.000032051 -0.000054572 16 8 -0.000554637 0.000458354 0.000293702 17 6 0.000163599 0.000215427 0.000573971 18 6 0.000320569 0.000074856 -0.000296573 19 6 -0.000243065 0.000039100 0.000245639 20 6 -0.000098052 0.000101417 0.000206853 21 6 0.000112677 -0.000098074 -0.000233157 22 6 -0.000063762 0.000036478 -0.000220568 23 1 0.000038591 0.000044868 -0.000530003 24 1 -0.000026306 -0.000021254 0.000004597 25 1 -0.000003969 -0.000028976 -0.000014254 26 1 0.000032936 0.000012976 -0.000000384 27 1 -0.000030316 0.000062021 0.000033459 28 1 -0.000001299 -0.000044397 -0.000064021 29 1 -0.000033040 0.000077972 -0.000068918 30 6 -0.000234617 -0.000097942 0.000918249 31 6 0.000148444 -0.000042527 0.000118426 32 6 0.000092607 -0.000093803 -0.000037633 33 6 0.000199662 -0.000107195 0.000066065 34 6 -0.000290680 0.000239846 -0.000044568 35 6 0.000316100 0.000233059 -0.000349227 36 1 0.000020921 -0.000011109 0.000010607 37 1 0.000030414 -0.000022854 -0.000003144 38 1 0.000024650 -0.000007254 0.000003757 39 1 0.000033024 -0.000000020 0.000003194 40 1 0.000028164 -0.000093244 -0.000094268 41 8 -0.000633287 0.000799703 -0.001104050 42 1 0.000037141 -0.000051395 -0.000030413 43 1 0.000088679 0.000033526 0.000085196 44 1 -0.000065932 -0.000053745 0.000069001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595255 RMS 0.000319603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414326 RMS 0.000364864 Search for a local minimum. Step number 26 out of a maximum of 228 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 19 20 21 22 23 24 25 26 DE= -6.53D-05 DEPred=-4.28D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 1.2316D+00 1.4875D-01 Trust test= 1.53D+00 RLast= 4.96D-02 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 1 -1 1 1 0 1 1 0 0 0 ITU= -1 0 1 0 0 0 Eigenvalues --- 0.00355 0.00369 0.00372 0.00542 0.00813 Eigenvalues --- 0.00909 0.01276 0.01293 0.01336 0.01418 Eigenvalues --- 0.01450 0.01595 0.01688 0.01744 0.01754 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01766 Eigenvalues --- 0.01767 0.01771 0.01774 0.01807 0.01824 Eigenvalues --- 0.01961 0.02032 0.02445 0.02810 0.03014 Eigenvalues --- 0.06474 0.07214 0.09872 0.09917 0.10357 Eigenvalues --- 0.10392 0.14707 0.15654 0.15960 0.15973 Eigenvalues --- 0.15988 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16033 0.16051 Eigenvalues --- 0.16060 0.16214 0.16266 0.16352 0.18961 Eigenvalues --- 0.21111 0.21960 0.21987 0.22008 0.22022 Eigenvalues --- 0.22517 0.22652 0.22930 0.23577 0.23714 Eigenvalues --- 0.24551 0.24954 0.25126 0.25286 0.25609 Eigenvalues --- 0.26128 0.26436 0.27194 0.27675 0.28693 Eigenvalues --- 0.30406 0.31293 0.32296 0.32468 0.33646 Eigenvalues --- 0.34690 0.34780 0.34783 0.34807 0.34810 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34818 0.34826 Eigenvalues --- 0.34836 0.34840 0.35124 0.35546 0.38227 Eigenvalues --- 0.38255 0.38556 0.38826 0.39316 0.40794 Eigenvalues --- 0.41127 0.41545 0.41692 0.41761 0.41779 Eigenvalues --- 0.41805 0.41855 0.41926 0.42012 0.43625 Eigenvalues --- 0.45436 0.49463 0.54539 0.70920 0.78003 Eigenvalues --- 0.90236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.22275166D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.52925 -0.36808 -0.05798 -0.09907 -0.19777 RFO-DIIS coefs: 0.07171 0.08995 -0.02347 0.05548 Iteration 1 RMS(Cart)= 0.01893290 RMS(Int)= 0.00005831 Iteration 2 RMS(Cart)= 0.00011090 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71874 -0.00036 -0.00129 -0.00041 -0.00169 2.71705 R2 2.06041 -0.00005 -0.00004 -0.00019 -0.00024 2.06017 R3 2.06536 0.00005 0.00008 0.00010 0.00018 2.06553 R4 2.06574 0.00005 0.00027 0.00003 0.00030 2.06604 R5 2.55726 0.00024 -0.00048 0.00212 0.00164 2.55890 R6 2.84320 0.00080 -0.00160 0.00186 0.00027 2.84347 R7 2.28518 -0.00026 -0.00029 0.00004 -0.00025 2.28492 R8 2.66486 0.00074 -0.00053 -0.00012 -0.00065 2.66421 R9 2.66063 -0.00005 -0.00047 0.00016 -0.00031 2.66032 R10 2.64657 0.00068 -0.00065 0.00142 0.00077 2.64735 R11 2.81478 0.00005 0.00091 -0.00047 0.00044 2.81522 R12 2.62549 -0.00001 0.00066 -0.00007 0.00059 2.62609 R13 2.05274 -0.00007 -0.00002 -0.00024 -0.00026 2.05248 R14 2.64654 0.00020 -0.00056 0.00135 0.00079 2.64733 R15 2.05274 -0.00006 -0.00018 -0.00017 -0.00035 2.05239 R16 2.66500 -0.00039 -0.00067 0.00105 0.00038 2.66538 R17 2.81519 -0.00029 0.00176 -0.00017 0.00158 2.81678 R18 2.84232 -0.00002 -0.00083 0.00004 -0.00079 2.84153 R19 2.55784 0.00032 0.00171 0.00068 0.00239 2.56024 R20 2.28498 0.00075 -0.00107 0.00102 -0.00005 2.28492 R21 2.71880 -0.00052 -0.00165 -0.00109 -0.00274 2.71607 R22 2.06006 0.00007 0.00012 0.00019 0.00031 2.06037 R23 2.06538 -0.00000 0.00021 -0.00006 0.00015 2.06553 R24 2.06574 0.00005 0.00037 0.00010 0.00047 2.06621 R25 2.65149 -0.00003 -0.00051 0.00011 -0.00040 2.65109 R26 2.65178 -0.00003 -0.00050 0.00044 -0.00006 2.65172 R27 2.63424 0.00036 -0.00019 0.00105 0.00086 2.63510 R28 2.05349 0.00003 -0.00010 0.00016 0.00006 2.05355 R29 2.63751 0.00018 -0.00062 0.00038 -0.00024 2.63727 R30 2.05375 0.00000 -0.00002 -0.00001 -0.00003 2.05372 R31 2.63745 0.00033 -0.00025 0.00082 0.00057 2.63801 R32 2.05351 -0.00000 0.00004 -0.00003 0.00001 2.05352 R33 2.63452 -0.00006 -0.00040 -0.00004 -0.00044 2.63408 R34 2.05372 0.00003 -0.00011 0.00013 0.00002 2.05374 R35 2.05336 0.00036 -0.00046 0.00056 0.00011 2.05347 R36 2.65087 0.00035 -0.00089 0.00120 0.00031 2.65118 R37 2.65158 0.00048 -0.00068 0.00129 0.00061 2.65220 R38 2.63478 0.00015 -0.00006 0.00044 0.00038 2.63516 R39 2.05350 -0.00000 -0.00011 -0.00002 -0.00012 2.05338 R40 2.63757 0.00003 -0.00040 0.00012 -0.00028 2.63728 R41 2.05367 0.00002 -0.00004 0.00007 0.00003 2.05371 R42 2.63758 0.00026 -0.00032 0.00071 0.00040 2.63798 R43 2.05342 0.00002 -0.00001 0.00008 0.00007 2.05349 R44 2.63443 -0.00006 -0.00020 -0.00006 -0.00025 2.63417 R45 2.05386 -0.00001 -0.00003 -0.00005 -0.00007 2.05378 R46 2.05377 -0.00002 -0.00004 -0.00010 -0.00014 2.05363 A1 1.84068 0.00011 -0.00070 0.00097 0.00027 1.84095 A2 1.92815 -0.00016 0.00042 -0.00109 -0.00067 1.92749 A3 1.92763 -0.00011 0.00025 -0.00041 -0.00015 1.92748 A4 1.93321 0.00001 0.00041 -0.00024 0.00017 1.93338 A5 1.93367 0.00003 -0.00008 0.00013 0.00005 1.93372 A6 1.90033 0.00012 -0.00029 0.00061 0.00032 1.90065 A7 2.00754 -0.00048 0.00105 -0.00170 -0.00065 2.00689 A8 1.94852 -0.00036 -0.00261 0.00038 -0.00223 1.94629 A9 2.16593 -0.00149 0.00130 -0.00475 -0.00346 2.16247 A10 2.16859 0.00185 0.00129 0.00440 0.00568 2.17427 A11 2.07013 0.00241 0.00244 0.00310 0.00556 2.07569 A12 2.10425 -0.00187 -0.00109 -0.00276 -0.00384 2.10041 A13 2.10818 -0.00054 -0.00140 -0.00043 -0.00182 2.10636 A14 2.05788 -0.00012 0.00040 0.00028 0.00068 2.05856 A15 2.14490 0.00115 0.00120 0.00008 0.00129 2.14618 A16 2.07955 -0.00102 -0.00163 -0.00024 -0.00187 2.07768 A17 2.11723 0.00027 0.00044 0.00034 0.00077 2.11801 A18 2.07628 -0.00018 -0.00036 -0.00043 -0.00078 2.07550 A19 2.08961 -0.00010 -0.00009 0.00007 -0.00002 2.08960 A20 2.11920 -0.00035 -0.00050 -0.00052 -0.00102 2.11817 A21 2.08992 0.00017 -0.00014 0.00013 -0.00000 2.08992 A22 2.07400 0.00018 0.00063 0.00038 0.00102 2.07502 A23 2.05888 0.00013 -0.00071 -0.00016 -0.00086 2.05802 A24 2.07481 0.00071 0.00165 -0.00116 0.00050 2.07531 A25 2.14865 -0.00085 -0.00102 0.00132 0.00031 2.14896 A26 2.10411 0.00061 0.00184 0.00066 0.00248 2.10659 A27 2.09529 0.00020 0.00241 0.00006 0.00245 2.09774 A28 2.08262 -0.00080 -0.00380 -0.00090 -0.00472 2.07790 A29 1.94833 -0.00045 -0.00450 0.00086 -0.00365 1.94469 A30 2.17614 0.00018 0.00340 -0.00051 0.00289 2.17903 A31 2.15870 0.00026 0.00108 -0.00036 0.00072 2.15941 A32 2.00714 -0.00003 -0.00042 0.00009 -0.00033 2.00681 A33 1.84045 0.00003 -0.00038 0.00079 0.00041 1.84086 A34 1.92776 -0.00014 0.00108 -0.00100 0.00008 1.92784 A35 1.92676 0.00013 0.00096 0.00056 0.00152 1.92828 A36 1.93305 0.00001 -0.00042 -0.00003 -0.00045 1.93260 A37 1.93454 -0.00002 -0.00082 -0.00014 -0.00096 1.93357 A38 1.90108 -0.00001 -0.00039 -0.00016 -0.00055 1.90052 A39 2.09768 0.00064 -0.00115 0.00035 -0.00080 2.09688 A40 2.11476 -0.00098 0.00128 -0.00079 0.00049 2.11526 A41 2.06930 0.00034 -0.00013 0.00061 0.00048 2.06978 A42 2.10725 -0.00021 0.00020 -0.00028 -0.00008 2.10716 A43 2.08190 0.00017 -0.00017 0.00072 0.00055 2.08245 A44 2.09378 0.00004 -0.00004 -0.00042 -0.00046 2.09333 A45 2.09759 -0.00005 -0.00024 -0.00016 -0.00040 2.09719 A46 2.08922 -0.00001 0.00054 -0.00025 0.00030 2.08952 A47 2.09636 0.00006 -0.00030 0.00041 0.00011 2.09647 A48 2.08747 0.00003 0.00020 0.00002 0.00022 2.08769 A49 2.09759 0.00002 -0.00039 0.00026 -0.00013 2.09746 A50 2.09812 -0.00005 0.00019 -0.00028 -0.00009 2.09803 A51 2.09813 -0.00001 -0.00018 0.00024 0.00007 2.09820 A52 2.09676 -0.00001 -0.00005 -0.00023 -0.00028 2.09648 A53 2.08827 0.00001 0.00023 -0.00001 0.00022 2.08849 A54 2.10656 -0.00011 0.00014 -0.00038 -0.00024 2.10631 A55 2.08564 -0.00012 -0.00005 -0.00001 -0.00006 2.08558 A56 2.09079 0.00023 -0.00010 0.00043 0.00034 2.09113 A57 2.09792 0.00013 -0.00040 0.00089 0.00049 2.09841 A58 2.11384 0.00008 -0.00102 0.00033 -0.00069 2.11315 A59 2.07021 -0.00021 0.00121 -0.00103 0.00019 2.07040 A60 2.10690 0.00007 -0.00080 0.00053 -0.00028 2.10663 A61 2.08252 0.00004 -0.00008 0.00039 0.00030 2.08282 A62 2.09355 -0.00011 0.00089 -0.00095 -0.00006 2.09350 A63 2.09742 0.00002 -0.00006 0.00001 -0.00005 2.09737 A64 2.08887 0.00001 0.00027 0.00017 0.00045 2.08932 A65 2.09688 -0.00003 -0.00022 -0.00018 -0.00040 2.09648 A66 2.08744 0.00002 0.00050 -0.00007 0.00043 2.08787 A67 2.09798 -0.00002 -0.00037 -0.00007 -0.00044 2.09753 A68 2.09776 0.00001 -0.00013 0.00014 0.00002 2.09778 A69 2.09848 0.00002 -0.00035 0.00012 -0.00023 2.09825 A70 2.09662 -0.00005 0.00010 -0.00037 -0.00027 2.09635 A71 2.08805 0.00003 0.00025 0.00025 0.00050 2.08855 A72 2.10585 0.00009 -0.00052 0.00048 -0.00004 2.10581 A73 2.08577 -0.00004 0.00003 -0.00024 -0.00020 2.08557 A74 2.09144 -0.00005 0.00049 -0.00027 0.00022 2.09166 D1 3.14135 0.00001 0.00087 0.00082 0.00169 -3.14014 D2 -1.05211 0.00001 0.00116 0.00053 0.00169 -1.05042 D3 1.05136 -0.00002 0.00124 0.00031 0.00155 1.05292 D4 -3.10921 0.00003 0.00729 -0.00417 0.00312 -3.10609 D5 0.05002 -0.00013 0.00898 -0.00554 0.00343 0.05346 D6 -2.10997 -0.00003 -0.00953 -0.00369 -0.01322 -2.12318 D7 1.06928 0.00007 -0.00927 -0.00108 -0.01036 1.05892 D8 1.01395 0.00009 -0.01122 -0.00243 -0.01364 1.00031 D9 -2.08999 0.00019 -0.01097 0.00019 -0.01078 -2.10077 D10 -3.07624 0.00020 0.00066 0.00252 0.00318 -3.07306 D11 0.11035 0.00021 0.00139 -0.00080 0.00058 0.11093 D12 0.02761 0.00007 0.00041 -0.00015 0.00027 0.02788 D13 -3.06899 0.00007 0.00114 -0.00347 -0.00233 -3.07132 D14 3.05588 0.00001 0.00158 0.00220 0.00376 3.05964 D15 -0.13799 0.00021 0.01065 -0.00197 0.00867 -0.12932 D16 -0.04723 0.00006 0.00171 0.00479 0.00651 -0.04072 D17 3.04208 0.00025 0.01079 0.00063 0.01142 3.05350 D18 0.00641 -0.00009 -0.00201 -0.00295 -0.00495 0.00146 D19 -3.12357 -0.00003 -0.00186 -0.00056 -0.00242 -3.12599 D20 3.10474 -0.00004 -0.00262 0.00025 -0.00237 3.10237 D21 -0.02524 0.00002 -0.00247 0.00263 0.00016 -0.02508 D22 -2.29611 0.00006 -0.00761 0.00475 -0.00286 -2.29896 D23 0.89918 0.00010 -0.00319 0.00068 -0.00251 0.89667 D24 0.89102 0.00004 -0.00693 0.00139 -0.00555 0.88547 D25 -2.19689 0.00008 -0.00251 -0.00268 -0.00520 -2.20208 D26 -0.02159 -0.00004 0.00141 0.00143 0.00283 -0.01876 D27 3.10772 0.00002 0.00071 0.00152 0.00222 3.10993 D28 3.10830 -0.00010 0.00126 -0.00097 0.00028 3.10858 D29 -0.04558 -0.00004 0.00056 -0.00089 -0.00034 -0.04591 D30 0.00235 0.00018 0.00079 0.00318 0.00396 0.00631 D31 3.10108 0.00001 -0.00065 0.00320 0.00254 3.10362 D32 -3.12707 0.00012 0.00149 0.00309 0.00458 -3.12249 D33 -0.02834 -0.00005 0.00005 0.00312 0.00316 -0.02518 D34 0.03156 -0.00017 -0.00228 -0.00621 -0.00850 0.02306 D35 -3.05812 -0.00039 -0.01148 -0.00210 -0.01357 -3.07170 D36 -3.06522 -0.00004 -0.00084 -0.00617 -0.00702 -3.07224 D37 0.12828 -0.00026 -0.01003 -0.00206 -0.01209 0.11619 D38 0.92808 -0.00026 0.00155 -0.00931 -0.00776 0.92032 D39 -2.15500 -0.00045 0.00135 -0.01274 -0.01139 -2.16639 D40 -2.25871 -0.00040 0.00003 -0.00933 -0.00929 -2.26800 D41 0.94140 -0.00060 -0.00017 -0.01275 -0.01292 0.92848 D42 0.98892 0.00032 -0.00636 0.01163 0.00527 0.99419 D43 -2.15712 -0.00016 -0.01026 0.00929 -0.00096 -2.15808 D44 -2.20431 0.00055 0.00277 0.00756 0.01032 -2.19399 D45 0.93283 0.00007 -0.00113 0.00522 0.00408 0.93692 D46 -3.10309 -0.00016 0.00963 -0.00545 0.00419 -3.09890 D47 0.04290 0.00032 0.01348 -0.00314 0.01033 0.05323 D48 3.14041 0.00005 0.00376 -0.00046 0.00330 -3.13947 D49 -1.05359 0.00001 0.00361 -0.00056 0.00306 -1.05054 D50 1.04999 -0.00001 0.00446 -0.00105 0.00341 1.05340 D51 -3.09865 0.00000 -0.00082 0.00076 -0.00005 -3.09870 D52 0.06696 -0.00005 -0.00032 -0.00005 -0.00036 0.06659 D53 -0.01406 0.00015 -0.00057 0.00405 0.00349 -0.01058 D54 -3.13164 0.00010 -0.00006 0.00324 0.00318 -3.12847 D55 3.09451 0.00007 -0.00014 -0.00001 -0.00015 3.09436 D56 -0.02581 -0.00006 -0.00042 -0.00190 -0.00231 -0.02812 D57 0.01050 -0.00013 -0.00031 -0.00337 -0.00368 0.00683 D58 -3.10981 -0.00027 -0.00058 -0.00526 -0.00584 -3.11566 D59 0.00883 -0.00007 0.00079 -0.00179 -0.00100 0.00783 D60 -3.12804 -0.00006 0.00084 -0.00157 -0.00074 -3.12877 D61 3.12624 -0.00001 0.00028 -0.00095 -0.00067 3.12557 D62 -0.01062 -0.00000 0.00033 -0.00074 -0.00041 -0.01103 D63 0.00024 -0.00004 -0.00013 -0.00124 -0.00137 -0.00113 D64 3.13990 0.00002 -0.00012 0.00004 -0.00008 3.13983 D65 3.13709 -0.00005 -0.00017 -0.00146 -0.00163 3.13545 D66 -0.00643 0.00001 -0.00016 -0.00018 -0.00034 -0.00678 D67 -0.00378 0.00006 -0.00074 0.00192 0.00118 -0.00260 D68 3.12990 0.00009 0.00000 0.00161 0.00161 3.13151 D69 3.13975 0.00000 -0.00075 0.00064 -0.00011 3.13963 D70 -0.00976 0.00003 -0.00001 0.00032 0.00032 -0.00945 D71 -0.00170 0.00003 0.00096 0.00042 0.00138 -0.00032 D72 3.11855 0.00016 0.00124 0.00231 0.00355 3.12210 D73 -3.13542 -0.00000 0.00022 0.00073 0.00096 -3.13446 D74 -0.01516 0.00013 0.00050 0.00262 0.00312 -0.01204 D75 -3.10102 0.00005 0.00281 -0.00034 0.00248 -3.09855 D76 0.06293 0.00009 0.00240 0.00148 0.00389 0.06682 D77 -0.01179 0.00002 -0.00156 0.00367 0.00211 -0.00968 D78 -3.13102 0.00005 -0.00197 0.00549 0.00352 -3.12750 D79 3.09783 -0.00006 -0.00328 0.00048 -0.00280 3.09504 D80 -0.02628 -0.00003 -0.00395 0.00201 -0.00194 -0.02822 D81 0.00910 -0.00003 0.00112 -0.00358 -0.00246 0.00664 D82 -3.11502 0.00000 0.00045 -0.00205 -0.00161 -3.11662 D83 0.00715 0.00001 0.00080 -0.00091 -0.00011 0.00704 D84 -3.12865 -0.00000 0.00086 -0.00122 -0.00035 -3.12901 D85 3.12624 -0.00002 0.00120 -0.00273 -0.00153 3.12472 D86 -0.00956 -0.00004 0.00127 -0.00303 -0.00177 -0.01133 D87 0.00040 -0.00003 0.00042 -0.00199 -0.00156 -0.00117 D88 3.14040 -0.00001 -0.00007 -0.00083 -0.00090 3.13951 D89 3.13618 -0.00002 0.00036 -0.00168 -0.00132 3.13486 D90 -0.00700 0.00000 -0.00013 -0.00052 -0.00065 -0.00766 D91 -0.00307 0.00002 -0.00087 0.00208 0.00121 -0.00186 D92 3.13030 0.00001 -0.00072 0.00169 0.00097 3.13127 D93 3.14011 0.00000 -0.00037 0.00092 0.00054 3.14065 D94 -0.00971 -0.00000 -0.00022 0.00052 0.00030 -0.00941 D95 -0.00177 0.00001 0.00009 0.00074 0.00082 -0.00094 D96 3.12229 -0.00002 0.00076 -0.00080 -0.00004 3.12226 D97 -3.13517 0.00002 -0.00006 0.00113 0.00107 -3.13410 D98 -0.01111 -0.00002 0.00061 -0.00041 0.00021 -0.01091 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.072857 0.001800 NO RMS Displacement 0.018944 0.001200 NO Predicted change in Energy=-5.920277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588961 1.017934 0.156917 2 8 0 0.655871 1.011153 1.593145 3 6 0 1.204934 -0.101782 2.134921 4 6 0 1.191257 -0.047941 3.638594 5 6 0 2.413085 -0.143064 4.335539 6 6 0 2.369647 -0.175137 5.735413 7 6 0 1.163339 -0.117193 6.422899 8 6 0 -0.057293 -0.001955 5.745165 9 6 0 -0.028107 0.046153 4.335829 10 6 0 -1.313494 0.260917 3.585702 11 8 0 -1.516754 -0.710883 2.663844 12 6 0 -2.699272 -0.549998 1.862881 13 1 0 -2.710882 -1.404924 1.186329 14 1 0 -3.590998 -0.544672 2.494953 15 1 0 -2.657036 0.387840 1.302362 16 8 0 -2.082168 1.173966 3.779292 17 6 0 -1.321697 0.006244 6.534485 18 6 0 -1.481178 0.904753 7.600021 19 6 0 -2.637876 0.888683 8.378635 20 6 0 -3.650934 -0.032945 8.110363 21 6 0 -3.499890 -0.937162 7.057590 22 6 0 -2.345518 -0.918049 6.276566 23 1 0 -2.226819 -1.636760 5.470234 24 1 0 -4.279516 -1.664547 6.847337 25 1 0 -4.551737 -0.046778 8.718006 26 1 0 -2.749379 1.600098 9.192607 27 1 0 -0.701124 1.633704 7.802616 28 1 0 1.158016 -0.173720 7.507492 29 1 0 3.302517 -0.233419 6.288607 30 6 0 3.736970 -0.157241 3.652547 31 6 0 4.694568 -1.126073 3.988150 32 6 0 5.955199 -1.117492 3.392103 33 6 0 6.282066 -0.134768 2.456644 34 6 0 5.339532 0.838424 2.120157 35 6 0 4.078013 0.828066 2.713070 36 1 0 3.355226 1.599155 2.460099 37 1 0 5.588974 1.613058 1.399817 38 1 0 7.265059 -0.126794 1.993513 39 1 0 6.680649 -1.882679 3.655334 40 1 0 4.438416 -1.902096 4.704305 41 8 0 1.664762 -1.011835 1.485032 42 1 0 0.129574 1.970339 -0.108449 43 1 0 1.591038 0.937927 -0.272220 44 1 0 -0.017341 0.181491 -0.200948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437801 0.000000 3 C 2.354928 1.354111 0.000000 4 C 3.690654 2.364780 1.504699 0.000000 5 C 4.704915 3.455539 2.510788 1.409838 0.000000 6 C 5.976109 4.637101 3.784902 2.408616 1.400915 7 C 6.393821 4.985701 4.288207 2.785305 2.433024 8 C 5.717196 4.332928 3.825839 2.449211 2.847758 9 C 4.334563 2.986866 2.527108 1.407778 2.448515 10 C 3.993617 2.900265 2.928958 2.524276 3.822676 11 O 3.702368 2.971886 2.838723 2.953465 4.308204 12 C 4.022586 3.710382 3.939255 4.305977 5.693490 13 H 4.221243 4.163886 4.234574 4.804341 6.145312 14 H 5.037877 4.611914 4.829776 4.942128 6.292700 15 H 3.499366 3.383552 3.980917 4.522969 5.931961 16 O 4.503429 3.507507 3.890569 3.496880 4.717127 17 C 6.734056 5.416407 5.074613 3.834587 4.336618 18 C 7.726453 6.376587 6.172166 4.872621 5.188453 19 C 8.833223 7.543650 7.398120 6.165023 6.551591 20 C 9.074049 7.881171 7.700007 6.591188 7.143792 21 C 8.255931 7.136277 6.860459 5.872573 6.557700 22 C 7.057570 5.887664 5.515906 4.497195 5.197355 23 H 6.573231 5.509371 5.025674 4.190764 5.004736 24 H 8.698247 7.689211 7.397858 6.545136 7.308554 25 H 10.042541 8.888310 8.745244 7.666969 8.229462 26 H 9.650240 8.348319 8.267038 7.006548 7.299367 27 H 7.778187 6.386434 6.226374 4.873203 4.987567 28 H 7.468254 6.052733 5.373257 3.871085 3.411367 29 H 6.821063 5.531823 4.655136 3.393286 2.147959 30 C 4.848755 3.885802 2.952536 2.548096 1.489748 31 C 6.010917 5.158959 4.081810 3.682084 2.508415 32 C 6.619893 5.987509 5.017688 4.888746 3.792908 33 C 6.247312 5.806276 5.087422 5.226938 4.301085 34 C 5.143389 4.716381 4.240177 4.505494 3.799385 35 C 4.329371 3.605387 3.074648 3.155526 2.519421 36 H 3.646188 2.895492 2.760920 2.963872 2.727678 37 H 5.186434 4.973447 4.764542 5.206818 4.667836 38 H 7.018103 6.718377 6.061827 6.293138 5.387671 39 H 7.600075 6.994629 5.955393 5.787915 4.658437 40 H 6.635029 5.698594 4.505359 3.888144 2.707793 41 O 2.653526 2.263190 1.209130 2.406477 3.072482 42 H 1.090197 2.022980 3.237714 4.386452 5.424935 43 H 1.093032 2.087938 2.650359 4.052929 4.803723 44 H 1.093301 2.088138 2.651506 4.031803 5.156746 6 7 8 9 10 6 C 0.000000 7 C 1.389666 0.000000 8 C 2.433130 1.400908 0.000000 9 C 2.785144 2.408752 1.410459 0.000000 10 C 4.286832 3.785149 2.512056 1.503673 0.000000 11 O 4.982537 4.654660 3.482405 2.363199 1.354818 12 C 6.389911 5.991732 4.727847 3.688630 2.355011 13 H 6.929525 6.639992 5.458282 4.384319 3.238010 14 H 6.794588 6.181846 4.831718 4.053652 2.650610 15 H 6.725803 6.408606 5.162278 4.028640 2.652331 16 O 5.046300 4.380533 3.057380 2.408498 1.209130 17 C 3.781195 2.490601 1.490574 2.551285 2.959772 18 C 4.412683 3.069766 2.507999 3.674718 4.069078 19 C 5.761390 4.391575 3.793127 4.885185 5.012014 20 C 6.473639 5.102143 4.302253 5.232422 5.101229 21 C 6.064676 4.777122 3.801125 4.519753 4.274310 22 C 4.803909 3.602064 2.521426 3.172781 3.113805 23 H 4.830545 3.835339 2.730389 2.992225 2.826094 24 H 6.904063 5.674427 4.669708 5.225768 4.810714 25 H 7.537764 6.159105 5.388861 6.298836 6.076301 26 H 6.427136 5.092125 4.658193 5.779996 5.940754 27 H 4.120056 2.906111 2.706104 3.871934 4.476818 28 H 2.146698 1.086079 2.147621 3.393328 4.655933 29 H 1.086125 2.146538 3.411338 3.870990 5.371929 30 C 2.491631 3.781537 4.335849 3.831977 5.068186 31 C 3.059814 4.406293 5.189501 4.878386 6.179200 32 C 4.385809 5.757451 6.552205 6.168034 7.400770 33 C 5.104800 6.475558 7.142792 6.586529 7.689205 34 C 4.787233 6.071851 6.555352 5.860755 6.836965 35 C 3.613792 4.811618 5.194544 4.483856 5.491038 36 H 3.853201 4.842933 5.000049 4.168587 4.985459 37 H 5.688506 6.914576 7.305522 6.528933 7.365490 38 H 6.161917 7.539930 8.228446 7.662026 8.733668 39 H 5.082044 6.420052 7.300984 7.013621 8.276845 40 H 2.885373 4.106771 4.990523 4.886847 6.246147 41 O 4.388926 5.043247 4.704686 3.480258 3.860405 42 H 6.616020 6.934332 6.179779 4.845510 4.318718 43 H 6.159286 6.791231 6.309461 4.964979 4.876291 44 H 6.408220 6.734877 5.949077 4.538809 4.003129 11 12 13 14 15 11 O 0.000000 12 C 1.437281 0.000000 13 H 2.022544 1.090300 0.000000 14 H 2.087736 1.093032 1.796423 0.000000 15 H 2.088318 1.093391 1.797321 1.778802 0.000000 16 O 2.261985 2.650566 3.710715 2.622939 2.661513 17 C 3.941342 4.902143 5.702982 4.665947 5.413305 18 C 5.193976 6.042751 6.926920 5.710858 6.427313 19 C 6.039401 6.672978 7.549519 6.130308 7.094002 20 C 5.888879 6.340666 7.120974 5.638997 6.893024 21 C 4.825871 5.270284 5.942478 4.580394 5.965626 22 C 3.712347 4.443109 5.126504 3.998903 5.152193 23 H 3.039287 3.797007 4.317396 3.450499 4.653521 24 H 5.103327 5.346420 5.880054 4.546584 6.131190 25 H 6.804780 7.118820 7.871433 6.316431 7.666196 26 H 7.034540 7.638738 8.551733 7.082863 7.983363 27 H 5.706953 6.636385 7.552988 6.424016 6.901527 28 H 5.559125 6.847036 7.512745 6.914933 7.305725 29 H 6.049153 7.463830 7.972869 7.874595 7.795184 30 C 5.374539 6.691963 7.015250 7.428946 6.834017 31 C 6.364486 7.714758 7.922666 8.439092 7.971918 32 C 7.518363 8.806841 8.947012 9.605357 8.989085 33 C 7.822815 9.010516 9.170611 9.881644 9.028457 34 C 7.050149 8.161879 8.409149 9.044766 8.050895 35 C 5.802776 6.968032 7.307960 7.793954 6.895273 36 H 5.395737 6.452323 6.888007 7.269610 6.241389 37 H 7.582206 8.578360 8.834104 9.493525 8.337106 38 H 8.826707 9.974170 10.089825 10.875663 9.959444 39 H 8.339878 9.642191 9.722401 10.423218 9.893639 40 H 6.406755 7.800541 7.983469 8.437732 8.195270 41 O 3.406203 4.404640 4.403408 5.372262 4.546471 42 H 4.193443 4.270902 4.597503 5.190919 3.501412 43 H 4.582295 5.017901 5.111049 6.058783 4.563775 44 H 3.354342 3.462256 3.420001 4.535000 3.044752 16 17 18 19 20 16 O 0.000000 17 C 3.087553 0.000000 18 C 3.877066 1.402897 0.000000 19 C 4.641569 2.431443 1.394435 0.000000 20 C 4.761916 2.812521 2.418175 1.395585 0.000000 21 C 4.148980 2.430675 2.786051 2.412870 1.395977 22 C 3.268372 1.403228 2.412722 2.787194 2.418746 23 H 3.283351 2.156696 3.398715 3.873710 3.401559 24 H 4.722118 3.411468 3.872794 3.399830 2.156959 25 H 5.655076 3.899197 3.403474 2.157111 1.086677 26 H 5.470900 3.412369 2.151318 1.086782 2.156591 27 H 4.278525 2.154505 1.086691 2.153570 3.402030 28 H 5.120013 2.669851 2.852545 4.036879 4.848637 29 H 6.105099 4.636944 5.089104 6.396531 7.190930 30 C 5.970808 5.824294 6.628683 8.004281 8.629525 31 C 7.159466 6.630340 7.437049 8.780679 9.372031 32 C 8.366599 8.005658 8.780419 10.135639 10.757138 33 C 8.568699 8.629362 9.370320 10.755594 11.429760 34 C 7.612289 8.034350 8.749594 10.139532 10.838373 35 C 6.261335 6.665994 7.402214 8.786664 9.466189 36 H 5.611266 6.404030 7.091671 8.452876 9.147432 37 H 8.043701 8.758084 9.430338 10.812478 11.537619 38 H 9.604772 9.714449 10.440004 11.826627 12.513336 39 H 9.281455 8.711778 9.483973 10.808558 11.402211 40 H 7.268825 6.337998 7.162762 8.447666 8.973993 41 O 4.907224 5.954192 7.138862 8.345444 8.550431 42 H 4.543187 7.077601 7.946729 8.992183 9.265758 43 H 5.473839 7.462124 8.450550 9.629301 9.934212 44 H 4.592475 6.862807 7.970009 8.998699 9.073416 21 22 23 24 25 21 C 0.000000 22 C 1.393894 0.000000 23 H 2.151708 1.086649 0.000000 24 H 1.086790 2.150206 2.471993 0.000000 25 H 2.157810 3.403989 4.298989 2.488108 0.000000 26 H 3.399890 3.873947 4.960482 4.301107 2.487156 27 H 3.872661 3.397691 4.296939 4.959426 4.299905 28 H 4.741450 3.787342 4.212840 5.676718 5.838043 29 H 6.881812 5.689391 5.763043 7.736119 8.223511 30 C 8.035841 6.667905 6.407788 8.760291 9.714614 31 C 8.752502 7.405601 7.096687 9.433933 10.441770 32 C 10.142339 8.789870 8.457760 10.816068 11.828245 33 C 10.839706 9.467869 9.150893 11.539733 12.513341 34 C 10.279413 8.911842 8.637084 11.006234 11.922768 35 C 8.911538 7.550442 7.309462 9.651611 10.549749 36 H 8.634955 7.307545 7.119782 9.390894 10.217170 37 H 11.005520 9.651184 9.392350 11.739049 12.615267 38 H 11.924165 10.551485 10.220732 12.617509 13.596392 39 H 10.775562 9.448442 9.093807 11.417604 12.456632 40 H 8.335811 7.032931 6.714344 8.980610 10.018725 41 O 7.598198 6.248995 5.605067 8.032110 9.586037 42 H 8.542757 7.432179 7.048792 9.001969 10.192632 43 H 9.119190 7.863061 7.360763 9.587720 10.932863 44 H 8.128094 6.970480 6.352176 8.441109 10.008027 26 27 28 29 30 26 H 0.000000 27 H 2.475592 0.000000 28 H 4.610183 2.609651 0.000000 29 H 6.958481 4.669852 2.467414 0.000000 30 C 8.709376 6.334606 4.638089 2.672707 0.000000 31 C 9.483181 7.161006 5.079364 2.833150 1.402946 32 C 10.807443 8.445611 6.390626 4.025921 2.431143 33 C 11.399560 8.970611 7.195031 4.855037 2.812154 34 C 10.771731 8.331406 6.894410 4.761749 2.430592 35 C 9.444243 7.027993 5.702319 3.809542 1.403481 36 H 9.088062 6.708029 5.783337 4.244830 2.156986 37 H 11.412970 8.975611 7.754331 5.704177 3.411550 38 H 12.453838 10.015243 8.228131 5.844736 3.898813 39 H 11.476784 9.168177 6.946879 4.589767 3.412095 40 H 9.169221 6.965363 4.648243 2.566079 2.154701 41 O 9.258162 7.246252 6.101578 5.134444 3.118092 42 H 9.743465 7.961679 7.978549 7.473048 5.628942 43 H 10.433631 8.422653 7.870654 6.880819 4.605238 44 H 9.885108 8.162936 7.805619 7.301229 5.390641 31 32 33 34 35 31 C 0.000000 32 C 1.394467 0.000000 33 C 2.418336 1.395590 0.000000 34 C 2.786508 2.412986 1.395958 0.000000 35 C 2.413427 2.787492 2.418813 1.393945 0.000000 36 H 3.399360 3.874102 3.401896 2.152148 1.086735 37 H 3.873277 3.399886 2.156886 1.086815 2.150313 38 H 3.403611 2.157144 1.086660 2.157624 3.403936 39 H 2.151218 1.086774 2.156599 3.399966 3.874237 40 H 1.086601 2.153627 3.402128 3.873020 3.398336 41 O 3.931714 4.696375 4.799247 4.163025 3.273698 42 H 6.870885 7.465017 6.990303 5.778544 4.985572 43 H 5.660632 6.057881 5.532008 4.447985 3.887039 44 H 6.438971 7.090036 6.844366 5.874961 5.067691 36 37 38 39 40 36 H 0.000000 37 H 2.472655 0.000000 38 H 4.299232 2.487734 0.000000 39 H 4.960866 4.301080 2.487231 0.000000 40 H 4.297501 4.959811 4.300000 2.475546 0.000000 41 O 3.259708 4.721945 5.692555 5.534230 4.341594 42 H 4.140054 5.675171 7.728607 8.481060 7.531564 43 H 3.318908 4.385773 6.201749 7.020373 6.398366 44 H 4.523842 6.003549 7.612099 7.999673 6.946697 41 42 43 44 41 O 0.000000 42 H 3.713401 0.000000 43 H 2.625822 1.796823 0.000000 44 H 2.663837 1.797253 1.778808 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894547 3.523488 -0.818681 2 8 0 -1.238857 2.245698 -0.886458 3 6 0 -1.457513 1.433594 0.174811 4 6 0 -0.697750 0.141155 0.046432 5 6 0 -1.412507 -1.074023 0.056964 6 6 0 -0.679398 -2.267254 0.020719 7 6 0 0.709581 -2.261465 -0.022582 8 6 0 1.433056 -1.062246 -0.054197 9 6 0 0.707778 0.147264 -0.032902 10 6 0 1.452489 1.447606 -0.157591 11 8 0 1.160632 2.285168 0.866540 12 6 0 1.790262 3.575159 0.793989 13 1 0 1.455242 4.112683 1.681449 14 1 0 2.878199 3.469747 0.793215 15 1 0 1.484731 4.099409 -0.115581 16 8 0 2.225114 1.718768 -1.047264 17 6 0 2.922543 -1.119053 -0.050593 18 6 0 3.599795 -1.906016 -0.994065 19 6 0 4.990255 -2.008456 -0.970074 20 6 0 5.726404 -1.332686 0.004132 21 6 0 5.062757 -0.552962 0.953002 22 6 0 3.673149 -0.447089 0.926189 23 1 0 3.161969 0.146957 1.678925 24 1 0 5.627206 -0.030768 1.721002 25 1 0 6.809877 -1.413656 0.024066 26 1 0 5.498914 -2.613149 -1.716202 27 1 0 3.031185 -2.421688 -1.763261 28 1 0 1.252667 -3.202007 -0.020201 29 1 0 -1.214496 -3.212392 0.013392 30 6 0 -2.900820 -1.139178 0.051598 31 6 0 -3.574935 -1.965929 0.962812 32 6 0 -4.964916 -2.073619 0.932950 33 6 0 -5.703301 -1.362729 -0.014201 34 6 0 -5.042651 -0.542398 -0.930333 35 6 0 -3.653476 -0.431667 -0.898505 36 1 0 -3.144079 0.194595 -1.626039 37 1 0 -5.609092 0.007271 -1.677446 38 1 0 -6.786326 -1.448045 -0.038850 39 1 0 -5.471463 -2.709713 1.653972 40 1 0 -3.004767 -2.508736 1.711791 41 8 0 -2.188911 1.710938 1.096837 42 1 0 -1.617984 4.041506 -1.737213 43 1 0 -2.978146 3.393678 -0.758004 44 1 0 -1.554982 4.080754 0.058506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678686 0.1361633 0.1075896 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.9083630578 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.43D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000743 0.000165 0.001451 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09563576 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123440 -0.000050256 -0.000079653 2 8 -0.000211873 -0.000019430 0.000073717 3 6 -0.000109359 -0.000630250 0.000092175 4 6 0.000404447 0.000299343 0.000210040 5 6 0.000418364 -0.000240374 -0.000327802 6 6 -0.000398128 0.000113726 0.000414434 7 6 0.000424850 -0.000040312 -0.000115058 8 6 -0.000403411 -0.000275648 0.000007704 9 6 -0.000435023 0.000169775 0.000626920 10 6 0.000266257 -0.000458095 -0.000732807 11 8 0.000012545 0.000220187 0.000347961 12 6 -0.000277297 -0.000136498 -0.000149864 13 1 -0.000034640 0.000013289 -0.000018133 14 1 0.000007677 0.000010255 -0.000013432 15 1 0.000029546 -0.000019179 0.000063688 16 8 -0.000132383 0.000299747 -0.000156747 17 6 0.000666068 0.000283190 0.000081977 18 6 0.000113979 0.000049720 0.000085297 19 6 -0.000018683 -0.000022864 0.000005491 20 6 -0.000120964 0.000046468 0.000120223 21 6 0.000030231 -0.000025777 -0.000092676 22 6 -0.000048531 -0.000070781 -0.000076708 23 1 0.000064691 -0.000060554 -0.000310390 24 1 -0.000019119 -0.000006262 -0.000014548 25 1 -0.000003629 -0.000049091 -0.000019575 26 1 0.000054371 0.000020225 -0.000007430 27 1 -0.000007311 0.000002280 0.000025402 28 1 -0.000026735 0.000002276 0.000044069 29 1 0.000016037 0.000072873 -0.000011957 30 6 -0.000386066 0.000042901 0.000634840 31 6 0.000154072 0.000060713 -0.000076881 32 6 -0.000050240 -0.000090906 0.000049298 33 6 0.000202377 -0.000008143 -0.000061984 34 6 -0.000157166 0.000099787 0.000011319 35 6 0.000309359 0.000036082 -0.000121717 36 1 -0.000009842 0.000055006 0.000011570 37 1 -0.000004057 -0.000006687 -0.000022082 38 1 -0.000006490 0.000014638 -0.000014857 39 1 -0.000016048 -0.000014041 0.000033027 40 1 0.000036785 -0.000055207 0.000006096 41 8 -0.000445160 0.000292577 -0.000428419 42 1 -0.000007526 0.000030472 -0.000071012 43 1 -0.000022060 0.000027713 -0.000032574 44 1 0.000016647 0.000017111 0.000011056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732807 RMS 0.000209088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261546 RMS 0.000211886 Search for a local minimum. Step number 27 out of a maximum of 228 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 19 20 21 22 23 24 25 26 27 DE= -6.20D-05 DEPred=-5.92D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 1.2316D+00 1.5465D-01 Trust test= 1.05D+00 RLast= 5.15D-02 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 1 -1 1 1 0 1 1 0 0 ITU= 0 -1 0 1 0 0 0 Eigenvalues --- 0.00315 0.00369 0.00370 0.00571 0.00780 Eigenvalues --- 0.00942 0.01258 0.01314 0.01329 0.01427 Eigenvalues --- 0.01522 0.01621 0.01734 0.01739 0.01761 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01768 0.01773 0.01796 0.01807 0.01831 Eigenvalues --- 0.02008 0.02183 0.02463 0.02665 0.02831 Eigenvalues --- 0.06359 0.07117 0.09874 0.09915 0.10354 Eigenvalues --- 0.10391 0.14226 0.15672 0.15932 0.15979 Eigenvalues --- 0.15988 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16030 0.16050 Eigenvalues --- 0.16059 0.16235 0.16286 0.16371 0.18614 Eigenvalues --- 0.21054 0.21985 0.21992 0.22010 0.22121 Eigenvalues --- 0.22518 0.22679 0.23193 0.23557 0.23709 Eigenvalues --- 0.24499 0.24956 0.25130 0.25417 0.25648 Eigenvalues --- 0.26162 0.26393 0.27251 0.27682 0.28686 Eigenvalues --- 0.30000 0.31377 0.31963 0.32395 0.34276 Eigenvalues --- 0.34715 0.34776 0.34786 0.34807 0.34811 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34819 0.34826 Eigenvalues --- 0.34839 0.34853 0.34982 0.37429 0.38211 Eigenvalues --- 0.38256 0.38575 0.39228 0.39371 0.40581 Eigenvalues --- 0.41072 0.41622 0.41709 0.41767 0.41781 Eigenvalues --- 0.41815 0.41867 0.41928 0.42738 0.42914 Eigenvalues --- 0.45127 0.49341 0.53336 0.68964 0.76221 Eigenvalues --- 0.87886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.97538605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33598 0.18022 -0.82660 0.34699 -0.02246 RFO-DIIS coefs: 0.01397 -0.17030 0.03240 0.12740 -0.01760 Iteration 1 RMS(Cart)= 0.01387471 RMS(Int)= 0.00007048 Iteration 2 RMS(Cart)= 0.00013450 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71705 0.00017 -0.00037 0.00014 -0.00024 2.71681 R2 2.06017 0.00005 -0.00018 0.00022 0.00003 2.06021 R3 2.06553 -0.00001 0.00006 -0.00002 0.00004 2.06557 R4 2.06604 -0.00003 0.00008 -0.00005 0.00003 2.06607 R5 2.55890 0.00009 0.00196 -0.00093 0.00103 2.55993 R6 2.84347 0.00044 -0.00033 0.00076 0.00044 2.84390 R7 2.28492 -0.00016 -0.00010 0.00001 -0.00009 2.28483 R8 2.66421 0.00062 -0.00102 0.00090 -0.00011 2.66409 R9 2.66032 0.00011 -0.00021 0.00050 0.00028 2.66060 R10 2.64735 0.00028 0.00090 -0.00001 0.00090 2.64824 R11 2.81522 -0.00014 -0.00088 0.00018 -0.00070 2.81452 R12 2.62609 -0.00039 0.00012 -0.00074 -0.00061 2.62548 R13 2.05248 0.00000 -0.00030 0.00021 -0.00010 2.05238 R14 2.64733 0.00004 0.00089 -0.00013 0.00076 2.64809 R15 2.05239 0.00004 -0.00037 0.00029 -0.00008 2.05231 R16 2.66538 -0.00015 -0.00024 -0.00062 -0.00086 2.66452 R17 2.81678 -0.00071 0.00167 -0.00244 -0.00077 2.81601 R18 2.84153 0.00043 -0.00151 0.00215 0.00063 2.84217 R19 2.56024 -0.00018 0.00111 -0.00021 0.00091 2.56114 R20 2.28492 0.00029 -0.00012 0.00013 0.00001 2.28493 R21 2.71607 0.00028 -0.00095 0.00029 -0.00066 2.71541 R22 2.06037 0.00000 0.00029 -0.00017 0.00013 2.06049 R23 2.06553 -0.00001 -0.00001 0.00013 0.00012 2.06565 R24 2.06621 -0.00005 0.00021 -0.00010 0.00011 2.06632 R25 2.65109 0.00004 -0.00030 0.00016 -0.00014 2.65096 R26 2.65172 0.00008 -0.00007 0.00048 0.00041 2.65213 R27 2.63510 0.00008 0.00063 -0.00017 0.00046 2.63556 R28 2.05355 0.00000 -0.00001 -0.00002 -0.00003 2.05352 R29 2.63727 0.00017 -0.00011 0.00011 -0.00001 2.63727 R30 2.05372 0.00000 -0.00006 0.00004 -0.00003 2.05369 R31 2.63801 0.00015 0.00015 0.00027 0.00041 2.63843 R32 2.05352 -0.00001 -0.00002 0.00001 -0.00001 2.05351 R33 2.63408 -0.00002 -0.00014 -0.00004 -0.00017 2.63391 R34 2.05374 0.00002 0.00005 -0.00001 0.00004 2.05377 R35 2.05347 0.00028 0.00004 0.00017 0.00021 2.05368 R36 2.65118 0.00016 0.00050 -0.00026 0.00024 2.65142 R37 2.65220 0.00024 0.00071 -0.00003 0.00068 2.65287 R38 2.63516 0.00001 0.00026 -0.00013 0.00013 2.63529 R39 2.05338 0.00003 -0.00013 0.00018 0.00005 2.05343 R40 2.63728 0.00011 -0.00039 0.00042 0.00003 2.63731 R41 2.05371 0.00001 0.00001 0.00000 0.00001 2.05372 R42 2.63798 0.00011 0.00041 -0.00007 0.00034 2.63832 R43 2.05349 0.00000 0.00004 -0.00003 0.00001 2.05350 R44 2.63417 -0.00004 -0.00051 0.00020 -0.00031 2.63386 R45 2.05378 0.00001 -0.00011 0.00009 -0.00002 2.05376 R46 2.05363 0.00004 -0.00004 0.00011 0.00007 2.05370 A1 1.84095 0.00008 -0.00013 0.00027 0.00014 1.84108 A2 1.92749 0.00005 -0.00003 0.00011 0.00008 1.92757 A3 1.92748 -0.00002 -0.00009 0.00025 0.00016 1.92764 A4 1.93338 -0.00006 -0.00006 -0.00016 -0.00022 1.93316 A5 1.93372 -0.00003 0.00003 -0.00011 -0.00008 1.93364 A6 1.90065 -0.00001 0.00027 -0.00034 -0.00008 1.90057 A7 2.00689 -0.00015 -0.00080 0.00035 -0.00045 2.00645 A8 1.94629 -0.00025 -0.00018 -0.00125 -0.00142 1.94487 A9 2.16247 -0.00057 -0.00283 0.00076 -0.00205 2.16043 A10 2.17427 0.00082 0.00297 0.00052 0.00350 2.17777 A11 2.07569 0.00126 0.00377 0.00096 0.00472 2.08041 A12 2.10041 -0.00123 -0.00296 -0.00145 -0.00441 2.09600 A13 2.10636 -0.00003 -0.00086 0.00048 -0.00040 2.10596 A14 2.05856 -0.00025 0.00025 -0.00060 -0.00035 2.05821 A15 2.14618 0.00073 0.00029 0.00113 0.00142 2.14760 A16 2.07768 -0.00049 -0.00063 -0.00062 -0.00125 2.07643 A17 2.11801 0.00016 0.00030 0.00019 0.00048 2.11849 A18 2.07550 -0.00010 -0.00043 -0.00028 -0.00071 2.07479 A19 2.08960 -0.00006 0.00011 0.00011 0.00022 2.08981 A20 2.11817 0.00002 -0.00041 0.00009 -0.00032 2.11785 A21 2.08992 0.00002 -0.00003 0.00012 0.00009 2.09001 A22 2.07502 -0.00004 0.00044 -0.00020 0.00024 2.07526 A23 2.05802 0.00015 -0.00086 0.00062 -0.00024 2.05778 A24 2.07531 0.00002 -0.00107 0.00100 -0.00006 2.07524 A25 2.14896 -0.00017 0.00176 -0.00140 0.00037 2.14933 A26 2.10659 -0.00005 0.00161 -0.00090 0.00073 2.10732 A27 2.09774 -0.00056 0.00062 -0.00080 -0.00015 2.09760 A28 2.07790 0.00061 -0.00231 0.00178 -0.00049 2.07741 A29 1.94469 0.00018 -0.00117 0.00013 -0.00104 1.94364 A30 2.17903 0.00001 0.00125 -0.00046 0.00080 2.17983 A31 2.15941 -0.00019 -0.00010 0.00032 0.00023 2.15965 A32 2.00681 0.00015 0.00003 0.00019 0.00022 2.00704 A33 1.84086 0.00009 0.00057 0.00001 0.00058 1.84144 A34 1.92784 0.00001 0.00019 0.00003 0.00022 1.92806 A35 1.92828 -0.00010 0.00112 -0.00072 0.00041 1.92868 A36 1.93260 -0.00001 -0.00047 0.00024 -0.00023 1.93237 A37 1.93357 0.00001 -0.00077 0.00027 -0.00050 1.93307 A38 1.90052 -0.00000 -0.00059 0.00015 -0.00044 1.90008 A39 2.09688 0.00051 -0.00120 0.00181 0.00062 2.09750 A40 2.11526 -0.00069 0.00106 -0.00212 -0.00106 2.11420 A41 2.06978 0.00018 0.00011 0.00026 0.00037 2.07014 A42 2.10716 -0.00015 0.00014 -0.00038 -0.00024 2.10693 A43 2.08245 0.00010 0.00056 0.00004 0.00060 2.08305 A44 2.09333 0.00005 -0.00072 0.00036 -0.00036 2.09297 A45 2.09719 0.00005 -0.00030 0.00031 0.00000 2.09719 A46 2.08952 -0.00008 0.00003 -0.00032 -0.00029 2.08923 A47 2.09647 0.00004 0.00027 0.00001 0.00028 2.09675 A48 2.08769 -0.00000 -0.00001 0.00005 0.00004 2.08773 A49 2.09746 0.00005 0.00013 0.00012 0.00025 2.09771 A50 2.09803 -0.00005 -0.00012 -0.00017 -0.00029 2.09775 A51 2.09820 -0.00001 0.00025 -0.00016 0.00009 2.09828 A52 2.09648 0.00001 -0.00028 0.00003 -0.00025 2.09623 A53 2.08849 0.00000 0.00003 0.00013 0.00016 2.08865 A54 2.10631 -0.00006 -0.00018 -0.00008 -0.00026 2.10606 A55 2.08558 -0.00007 0.00033 -0.00050 -0.00017 2.08542 A56 2.09113 0.00013 -0.00016 0.00059 0.00043 2.09156 A57 2.09841 0.00011 0.00057 0.00023 0.00082 2.09923 A58 2.11315 0.00011 -0.00038 0.00021 -0.00016 2.11299 A59 2.07040 -0.00021 -0.00045 -0.00021 -0.00065 2.06974 A60 2.10663 0.00011 0.00008 0.00018 0.00026 2.10688 A61 2.08282 0.00000 0.00040 -0.00018 0.00022 2.08304 A62 2.09350 -0.00011 -0.00053 0.00003 -0.00050 2.09300 A63 2.09737 0.00004 -0.00001 0.00015 0.00014 2.09751 A64 2.08932 -0.00006 0.00030 -0.00043 -0.00013 2.08918 A65 2.09648 0.00002 -0.00029 0.00029 -0.00000 2.09648 A66 2.08787 -0.00008 0.00019 -0.00035 -0.00016 2.08771 A67 2.09753 0.00006 -0.00026 0.00039 0.00013 2.09766 A68 2.09778 0.00002 0.00007 -0.00003 0.00003 2.09781 A69 2.09825 0.00003 -0.00011 0.00006 -0.00005 2.09820 A70 2.09635 -0.00002 -0.00029 0.00012 -0.00017 2.09619 A71 2.08855 -0.00001 0.00039 -0.00018 0.00022 2.08877 A72 2.10581 0.00012 0.00029 0.00018 0.00047 2.10629 A73 2.08557 -0.00005 -0.00031 -0.00008 -0.00038 2.08518 A74 2.09166 -0.00007 0.00003 -0.00013 -0.00011 2.09155 D1 -3.14014 -0.00001 0.00073 -0.00177 -0.00104 -3.14118 D2 -1.05042 -0.00001 0.00057 -0.00174 -0.00118 -1.05159 D3 1.05292 -0.00002 0.00082 -0.00194 -0.00111 1.05181 D4 -3.10609 -0.00004 0.00320 -0.00256 0.00063 -3.10546 D5 0.05346 -0.00021 0.00204 -0.00378 -0.00172 0.05173 D6 -2.12318 -0.00001 -0.00077 -0.00230 -0.00308 -2.12626 D7 1.05892 -0.00002 0.00128 -0.00182 -0.00054 1.05838 D8 1.00031 0.00015 0.00030 -0.00107 -0.00076 0.99955 D9 -2.10077 0.00014 0.00235 -0.00059 0.00177 -2.09900 D10 -3.07306 0.00007 0.00268 -0.00001 0.00268 -3.07038 D11 0.11093 0.00015 0.00497 0.00239 0.00738 0.11831 D12 0.02788 0.00005 0.00058 -0.00054 0.00004 0.02792 D13 -3.07132 0.00014 0.00288 0.00187 0.00474 -3.06658 D14 3.05964 -0.00006 -0.00057 -0.00475 -0.00529 3.05435 D15 -0.12932 0.00009 -0.00022 -0.00271 -0.00294 -0.13226 D16 -0.04072 -0.00010 0.00144 -0.00427 -0.00284 -0.04356 D17 3.05350 0.00005 0.00179 -0.00223 -0.00049 3.05301 D18 0.00146 0.00004 -0.00112 0.00325 0.00214 0.00360 D19 -3.12599 0.00003 0.00044 0.00218 0.00263 -3.12336 D20 3.10237 -0.00001 -0.00329 0.00099 -0.00229 3.10007 D21 -0.02508 -0.00002 -0.00173 -0.00008 -0.00180 -0.02689 D22 -2.29896 -0.00000 -0.00892 0.00197 -0.00696 -2.30592 D23 0.89667 0.00002 -0.00402 -0.00314 -0.00716 0.88951 D24 0.88547 0.00008 -0.00663 0.00440 -0.00223 0.88323 D25 -2.20208 0.00010 -0.00173 -0.00072 -0.00244 -2.20452 D26 -0.01876 -0.00009 -0.00044 -0.00114 -0.00159 -0.02035 D27 3.10993 -0.00005 -0.00081 -0.00033 -0.00116 3.10878 D28 3.10858 -0.00008 -0.00202 -0.00008 -0.00209 3.10649 D29 -0.04591 -0.00003 -0.00239 0.00074 -0.00166 -0.04757 D30 0.00631 0.00005 0.00247 -0.00364 -0.00119 0.00513 D31 3.10362 -0.00004 -0.00109 0.00159 0.00048 3.10410 D32 -3.12249 0.00000 0.00284 -0.00444 -0.00161 -3.12410 D33 -0.02518 -0.00009 -0.00072 0.00079 0.00006 -0.02512 D34 0.02306 0.00005 -0.00292 0.00628 0.00336 0.02642 D35 -3.07170 -0.00006 -0.00325 0.00432 0.00104 -3.07066 D36 -3.07224 0.00013 0.00088 0.00074 0.00163 -3.07061 D37 0.11619 0.00002 0.00056 -0.00121 -0.00069 0.11549 D38 0.92032 -0.00019 -0.00243 -0.01032 -0.01275 0.90757 D39 -2.16639 -0.00022 -0.00186 -0.00925 -0.01110 -2.17749 D40 -2.26800 -0.00028 -0.00626 -0.00474 -0.01100 -2.27900 D41 0.92848 -0.00030 -0.00568 -0.00367 -0.00936 0.91912 D42 0.99419 0.00024 0.01702 0.00337 0.02039 1.01458 D43 -2.15808 0.00010 0.01646 0.00265 0.01912 -2.13897 D44 -2.19399 0.00037 0.01741 0.00532 0.02273 -2.17127 D45 0.93692 0.00023 0.01685 0.00460 0.02145 0.95837 D46 -3.09890 -0.00020 -0.00080 -0.00334 -0.00413 -3.10303 D47 0.05323 -0.00006 -0.00025 -0.00262 -0.00288 0.05036 D48 -3.13947 -0.00002 0.00093 -0.00204 -0.00111 -3.14058 D49 -1.05054 0.00002 0.00080 -0.00172 -0.00092 -1.05146 D50 1.05340 -0.00004 0.00092 -0.00198 -0.00107 1.05233 D51 -3.09870 0.00003 0.00095 0.00070 0.00165 -3.09706 D52 0.06659 0.00000 0.00188 -0.00049 0.00140 0.06799 D53 -0.01058 0.00003 0.00042 -0.00043 -0.00000 -0.01058 D54 -3.12847 -0.00000 0.00136 -0.00161 -0.00025 -3.12872 D55 3.09436 0.00003 -0.00156 0.00038 -0.00118 3.09319 D56 -0.02812 -0.00005 -0.00140 -0.00032 -0.00172 -0.02984 D57 0.00683 -0.00001 -0.00096 0.00139 0.00043 0.00726 D58 -3.11566 -0.00008 -0.00080 0.00068 -0.00011 -3.11577 D59 0.00783 -0.00002 0.00042 -0.00072 -0.00030 0.00753 D60 -3.12877 -0.00002 0.00035 -0.00056 -0.00021 -3.12898 D61 3.12557 0.00001 -0.00051 0.00047 -0.00004 3.12553 D62 -0.01103 0.00001 -0.00057 0.00062 0.00005 -0.01098 D63 -0.00113 -0.00001 -0.00073 0.00091 0.00018 -0.00095 D64 3.13983 0.00000 -0.00050 0.00012 -0.00038 3.13945 D65 3.13545 -0.00001 -0.00067 0.00076 0.00008 3.13554 D66 -0.00678 0.00000 -0.00044 -0.00004 -0.00047 -0.00725 D67 -0.00260 0.00002 0.00021 0.00004 0.00025 -0.00235 D68 3.13151 0.00003 0.00005 -0.00032 -0.00026 3.13125 D69 3.13963 0.00002 -0.00003 0.00083 0.00080 3.14044 D70 -0.00945 0.00002 -0.00018 0.00048 0.00030 -0.00915 D71 -0.00032 -0.00001 0.00065 -0.00120 -0.00056 -0.00087 D72 3.12210 0.00005 0.00050 -0.00051 -0.00001 3.12209 D73 -3.13446 -0.00002 0.00080 -0.00085 -0.00005 -3.13451 D74 -0.01204 0.00005 0.00065 -0.00016 0.00049 -0.01154 D75 -3.09855 -0.00000 0.00384 -0.00352 0.00032 -3.09822 D76 0.06682 0.00001 0.00609 -0.00482 0.00127 0.06809 D77 -0.00968 -0.00002 -0.00095 0.00148 0.00054 -0.00915 D78 -3.12750 -0.00000 0.00130 0.00018 0.00148 -3.12602 D79 3.09504 0.00000 -0.00325 0.00261 -0.00064 3.09440 D80 -0.02822 0.00001 -0.00415 0.00447 0.00032 -0.02790 D81 0.00664 0.00002 0.00156 -0.00243 -0.00088 0.00576 D82 -3.11662 0.00002 0.00065 -0.00057 0.00008 -3.11655 D83 0.00704 0.00001 0.00002 0.00024 0.00026 0.00730 D84 -3.12901 0.00000 0.00034 -0.00044 -0.00010 -3.12911 D85 3.12472 -0.00000 -0.00223 0.00155 -0.00068 3.12403 D86 -0.01133 -0.00001 -0.00190 0.00086 -0.00104 -0.01237 D87 -0.00117 -0.00000 0.00033 -0.00104 -0.00071 -0.00188 D88 3.13951 0.00000 -0.00093 0.00065 -0.00028 3.13923 D89 3.13486 0.00001 0.00000 -0.00036 -0.00035 3.13450 D90 -0.00766 0.00001 -0.00125 0.00134 0.00008 -0.00757 D91 -0.00186 -0.00000 0.00027 0.00009 0.00037 -0.00149 D92 3.13127 0.00000 -0.00024 0.00108 0.00084 3.13211 D93 3.14065 -0.00000 0.00153 -0.00160 -0.00007 3.14059 D94 -0.00941 0.00000 0.00102 -0.00061 0.00041 -0.00900 D95 -0.00094 -0.00001 -0.00124 0.00167 0.00043 -0.00051 D96 3.12226 -0.00002 -0.00033 -0.00020 -0.00053 3.12173 D97 -3.13410 -0.00001 -0.00072 0.00069 -0.00004 -3.13414 D98 -0.01091 -0.00002 0.00018 -0.00118 -0.00100 -0.01190 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.056070 0.001800 NO RMS Displacement 0.013902 0.001200 NO Predicted change in Energy=-2.359012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578059 1.014709 0.156024 2 8 0 0.652299 1.009702 1.591773 3 6 0 1.202756 -0.104030 2.131858 4 6 0 1.195406 -0.047278 3.635699 5 6 0 2.416330 -0.145827 4.333630 6 6 0 2.371144 -0.177689 5.733930 7 6 0 1.164650 -0.118849 6.420359 8 6 0 -0.055394 -0.000910 5.741206 9 6 0 -0.024110 0.050342 4.332483 10 6 0 -1.308655 0.269421 3.581490 11 8 0 -1.525918 -0.716134 2.676885 12 6 0 -2.710324 -0.557518 1.878890 13 1 0 -2.733260 -1.422937 1.216000 14 1 0 -3.599227 -0.533716 2.514614 15 1 0 -2.662620 0.370683 1.302868 16 8 0 -2.065882 1.194766 3.761350 17 6 0 -1.320245 0.008804 6.529025 18 6 0 -1.474132 0.895809 7.604878 19 6 0 -2.631633 0.878279 8.382702 20 6 0 -3.650796 -0.033085 8.102753 21 6 0 -3.505177 -0.925871 7.039225 22 6 0 -2.350102 -0.905731 6.259429 23 1 0 -2.235407 -1.615533 5.444521 24 1 0 -4.289701 -1.645376 6.820155 25 1 0 -4.552020 -0.048503 8.709726 26 1 0 -2.738565 1.580750 9.204994 27 1 0 -0.689484 1.617062 7.816968 28 1 0 1.158306 -0.176332 7.504853 29 1 0 3.303668 -0.236090 6.287594 30 6 0 3.741626 -0.158100 3.654151 31 6 0 4.701685 -1.123344 3.993564 32 6 0 5.963765 -1.111985 3.400469 33 6 0 6.290150 -0.129826 2.464228 34 6 0 5.345132 0.839673 2.123332 35 6 0 4.082282 0.826205 2.712946 36 1 0 3.357773 1.594713 2.456903 37 1 0 5.593881 1.613386 1.401781 38 1 0 7.274311 -0.119539 2.003615 39 1 0 6.690851 -1.874495 3.666955 40 1 0 4.446370 -1.899607 4.709795 41 8 0 1.655586 -1.014901 1.478302 42 1 0 0.117769 1.966975 -0.108340 43 1 0 1.577886 0.933831 -0.278219 44 1 0 -0.030374 0.178099 -0.197861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437676 0.000000 3 C 2.354940 1.354656 0.000000 4 C 3.690132 2.364277 1.504929 0.000000 5 C 4.709403 3.459022 2.514420 1.409778 0.000000 6 C 5.979130 4.639158 3.787542 2.408721 1.401391 7 C 6.393038 4.985115 4.288695 2.785749 2.433489 8 C 5.712005 4.328968 3.823737 2.449451 2.848103 9 C 4.328443 2.981508 2.524238 1.407926 2.448312 10 C 3.981075 2.890040 2.923711 2.524592 3.822782 11 O 3.711775 2.983388 2.849103 2.961807 4.314090 12 C 4.031579 3.721001 3.947384 4.312940 5.698932 13 H 4.246234 4.185804 4.250945 4.814749 6.153772 14 H 5.040862 4.616195 4.836339 4.947925 6.296523 15 H 3.497431 3.388289 3.981672 4.527821 5.937006 16 O 4.474508 3.482789 3.876352 3.492057 4.713270 17 C 6.725366 5.410100 5.070832 3.834447 4.336550 18 C 7.727292 6.379037 6.174087 4.875472 5.188619 19 C 8.831703 7.544416 7.398684 6.167408 6.551772 20 C 9.062648 7.873811 7.695036 6.590937 7.143460 21 C 8.235115 7.120800 6.849986 5.869532 6.556902 22 C 7.036602 5.871143 5.504759 4.493499 5.196637 23 H 6.542321 5.484011 5.007928 4.183508 5.003276 24 H 8.670743 7.668689 7.383966 6.540725 7.307688 25 H 10.030651 8.880878 8.740073 7.666724 8.229070 26 H 9.654235 8.353753 8.270534 7.010253 7.299603 27 H 7.788425 6.397056 6.234036 4.879124 4.988738 28 H 7.467300 6.052045 5.373666 3.871484 3.411776 29 H 6.825657 5.534663 4.658478 3.393076 2.147904 30 C 4.860096 3.893726 2.960770 2.548697 1.489379 31 C 6.025137 5.168753 4.092365 3.685102 2.508791 32 C 6.637400 5.998717 5.029170 4.891439 3.793223 33 C 6.266239 5.817651 5.098305 5.228343 4.301325 34 C 5.160032 4.725902 4.248521 4.504904 3.799277 35 C 4.342000 3.613237 3.081342 3.154123 2.519297 36 H 3.654759 2.900047 2.763237 2.959987 2.727251 37 H 5.202768 4.981944 4.771217 5.205264 4.667698 38 H 7.038459 6.730218 6.072929 6.294601 5.387916 39 H 7.618422 7.006360 5.967433 5.791339 4.658785 40 H 6.647849 5.707987 4.515627 3.892759 2.708931 41 O 2.651188 2.262405 1.209081 2.408822 3.080084 42 H 1.090214 2.022988 3.238016 4.385926 5.429403 43 H 1.093052 2.087902 2.650726 4.053100 4.810177 44 H 1.093317 2.088156 2.650999 4.031069 5.160010 6 7 8 9 10 6 C 0.000000 7 C 1.389343 0.000000 8 C 2.432979 1.401308 0.000000 9 C 2.784473 2.408527 1.410002 0.000000 10 C 4.286470 3.785125 2.511597 1.504009 0.000000 11 O 4.982222 4.648602 3.473334 2.363031 1.355298 12 C 6.389594 5.986050 4.719741 3.688544 2.355281 13 H 6.929449 6.631719 5.447074 4.384348 3.238691 14 H 6.792354 6.174260 4.822191 4.053052 2.651409 15 H 6.728581 6.409084 5.160868 4.030251 2.652469 16 O 5.045978 4.385459 3.064561 2.409301 1.209134 17 C 3.780648 2.490543 1.490168 2.550782 2.959057 18 C 4.408967 3.065255 2.508027 3.677764 4.075217 19 C 5.758371 4.388260 3.793084 4.887631 5.017232 20 C 6.472711 5.101600 4.301728 5.232089 5.100878 21 C 6.065865 4.779286 3.800186 4.516334 4.267243 22 C 4.805867 3.605352 2.520504 3.168192 3.104345 23 H 4.834403 3.840925 2.729008 2.983555 2.807634 24 H 6.906580 5.678034 4.668807 5.221038 4.800212 25 H 7.536726 6.158447 5.388323 6.298571 6.076125 26 H 6.422579 5.087034 4.658206 5.783752 5.948783 27 H 4.114320 2.898572 2.707157 3.878012 4.487626 28 H 2.146427 1.086036 2.148091 3.393144 4.655897 29 H 1.086074 2.146338 3.411326 3.870221 5.371412 30 C 2.490800 3.780774 4.335650 3.832016 5.068865 31 C 3.058523 4.405560 5.190752 4.881141 6.183348 32 C 4.384618 5.756523 6.553152 6.170437 7.404671 33 C 5.104101 6.474708 7.142907 6.587315 7.690872 34 C 4.787071 6.071214 6.554485 5.859365 6.835518 35 C 3.614158 4.811508 5.193730 4.481887 5.488768 36 H 3.854056 4.843043 4.998236 4.164134 4.979623 37 H 5.688717 6.914105 7.304168 6.526404 7.362227 38 H 6.161143 7.538938 8.228501 7.662860 8.735462 39 H 5.080493 6.418911 7.302373 7.017024 8.282257 40 H 2.884513 4.106923 4.993469 4.891815 6.252845 41 O 4.395829 5.046569 4.704039 3.478860 3.854817 42 H 6.618867 6.933292 6.174119 4.838855 4.304790 43 H 6.165279 6.793367 6.306728 4.960394 4.865276 44 H 6.409369 6.731797 5.941816 4.532149 3.990718 11 12 13 14 15 11 O 0.000000 12 C 1.436932 0.000000 13 H 2.022729 1.090367 0.000000 14 H 2.087635 1.093097 1.796389 0.000000 15 H 2.088345 1.093451 1.797111 1.778623 0.000000 16 O 2.262557 2.651313 3.711680 2.625481 2.660704 17 C 3.925152 4.886389 5.681085 4.647965 5.407925 18 C 5.185186 6.035501 6.912290 5.698276 6.434562 19 C 6.026700 6.660877 7.527785 6.112644 7.098075 20 C 5.867002 6.316328 7.085262 5.610756 6.883165 21 C 4.794942 5.234170 5.895157 4.542546 5.941106 22 C 3.681012 4.409097 5.084338 3.965142 5.127807 23 H 2.995347 3.749489 4.262082 3.408033 4.613118 24 H 5.066426 5.300374 5.820527 4.500024 6.095272 25 H 6.782197 7.093044 7.832808 6.286705 7.655527 26 H 7.025838 7.631827 8.534998 7.069150 7.994600 27 H 5.706477 6.638778 7.549265 6.419300 6.919554 28 H 5.550291 6.838353 7.499866 6.903936 7.305021 29 H 6.049179 7.463785 7.973342 7.872352 7.798222 30 C 5.386415 6.703637 7.033388 7.438263 6.842698 31 C 6.378284 7.728511 7.942482 8.452224 7.981538 32 C 7.534960 8.823970 8.972560 9.621328 9.000709 33 C 7.840912 9.029622 9.200660 9.897750 9.041646 34 C 7.066703 8.179381 8.438192 9.057641 8.063326 35 C 5.816529 6.982108 7.331514 7.803480 6.905760 36 H 5.407295 6.464364 6.909902 7.275534 6.251014 37 H 7.598953 8.596527 8.865385 9.505876 8.350085 38 H 8.846086 9.995014 10.122779 10.893415 9.973664 39 H 8.356873 9.659902 9.748075 10.440847 9.905411 40 H 6.418844 7.812394 7.998807 8.450805 8.203604 41 O 3.412892 4.408043 4.415571 5.377597 4.538450 42 H 4.202173 4.280217 4.623175 5.191282 3.502888 43 H 4.592235 5.026528 5.135468 6.062682 4.560577 44 H 3.361616 3.469316 3.444984 4.538823 3.036115 16 17 18 19 20 16 O 0.000000 17 C 3.102016 0.000000 18 C 3.900288 1.402825 0.000000 19 C 4.666598 2.431429 1.394678 0.000000 20 C 4.781982 2.812445 2.418386 1.395581 0.000000 21 C 4.160906 2.430607 2.786329 2.413083 1.396197 22 C 3.276167 1.403446 2.413110 2.787514 2.418917 23 H 3.280180 2.156882 3.399046 3.874144 3.402009 24 H 4.729489 3.411560 3.873092 3.399938 2.157022 25 H 5.675652 3.899117 3.403794 2.157256 1.086673 26 H 5.498613 3.412251 2.151350 1.086768 2.156748 27 H 4.303585 2.154797 1.086674 2.153555 3.402062 28 H 5.127291 2.670155 2.844155 4.030690 4.848243 29 H 6.104205 4.636683 5.083680 6.392112 7.190311 30 C 5.963965 5.823684 6.627450 8.003231 8.628649 31 C 7.157340 6.631286 7.433659 8.777732 9.372195 32 C 8.362210 8.006299 8.776708 10.132357 10.757104 33 C 8.559225 8.629015 9.368152 10.753735 11.429118 34 C 7.598179 8.032915 8.749449 10.139526 10.837062 35 C 6.247792 6.664675 7.403349 8.787804 9.465141 36 H 5.592635 6.401651 7.094886 8.455847 9.145785 37 H 8.025881 8.756052 9.431338 10.813544 11.535942 38 H 9.594594 9.714021 10.437448 11.824387 12.512591 39 H 9.279528 8.712974 9.478859 10.803923 11.402489 40 H 7.272146 6.340779 7.158785 8.444230 8.975532 41 O 4.893287 5.950911 7.140090 8.344766 8.544297 42 H 4.509894 7.068022 7.948288 8.991233 9.253344 43 H 5.446397 7.456098 8.453370 9.629885 9.925459 44 H 4.566427 6.851527 7.967576 8.993490 9.058269 21 22 23 24 25 21 C 0.000000 22 C 1.393803 0.000000 23 H 2.151983 1.086761 0.000000 24 H 1.086810 2.150240 2.472526 0.000000 25 H 2.157830 3.404003 4.299284 2.487830 0.000000 26 H 3.400206 3.874253 4.960901 4.301322 2.487644 27 H 3.872922 3.398244 4.297447 4.959708 4.300036 28 H 4.746230 3.793683 4.222979 5.683985 5.837455 29 H 6.884847 5.693358 5.770180 7.741380 8.222758 30 C 8.035195 6.667502 6.407375 8.760010 9.713672 31 C 8.756006 7.410074 7.104278 9.439659 10.441673 32 C 10.145740 8.794122 8.465112 10.821845 11.827972 33 C 10.840329 9.468872 9.152846 11.541414 12.512614 34 C 10.276728 8.909005 8.632665 11.002983 11.921538 35 C 8.908198 7.546702 7.303203 9.647174 10.548822 36 H 8.628505 7.300086 7.107404 9.381897 10.215810 37 H 11.000976 9.646220 9.384424 11.733009 12.613772 38 H 11.924970 10.552695 10.223139 12.619572 13.595554 39 H 10.781053 9.455066 9.105212 11.426622 12.456562 40 H 8.342752 7.041391 6.728050 8.990950 10.019833 41 O 7.587178 6.238320 5.588514 8.017439 9.579238 42 H 8.519506 7.408867 7.014704 8.971004 10.179753 43 H 9.101703 7.845631 7.334181 9.563880 10.923547 44 H 8.103605 6.946396 6.317892 8.409487 9.992084 26 27 28 29 30 26 H 0.000000 27 H 2.475210 0.000000 28 H 4.600371 2.593840 0.000000 29 H 6.951309 4.660303 2.467361 0.000000 30 C 8.707946 6.333639 4.637002 2.670752 0.000000 31 C 9.477787 7.154925 5.077551 2.829178 1.403072 32 C 10.801568 8.439128 6.388572 4.022288 2.431492 33 C 11.396565 8.967650 7.193462 4.852679 2.812773 34 C 10.772432 8.332972 6.893660 4.760874 2.431088 35 C 9.446691 7.031803 5.702376 3.809569 1.403841 36 H 9.094078 6.716479 5.784121 4.246052 2.157105 37 H 11.415816 8.979717 7.754026 5.704105 3.412065 38 H 12.450242 10.011638 8.226322 5.842266 3.899438 39 H 11.468325 9.158763 6.944227 4.585317 3.412346 40 H 9.162040 6.956902 4.646869 2.561739 2.154970 41 O 9.260008 7.252950 6.104901 5.143152 3.133686 42 H 9.749154 7.973996 7.977293 7.477394 5.639559 43 H 10.439424 8.434443 7.873038 6.888900 4.619266 44 H 9.885110 8.169610 7.801948 7.304007 5.401760 31 32 33 34 35 31 C 0.000000 32 C 1.394538 0.000000 33 C 2.418505 1.395604 0.000000 34 C 2.786616 2.413038 1.396137 0.000000 35 C 2.413376 2.787337 2.418788 1.393778 0.000000 36 H 3.399303 3.873981 3.401901 2.151965 1.086774 37 H 3.873377 3.399885 2.156937 1.086805 2.150289 38 H 3.403810 2.157239 1.086666 2.157811 3.403914 39 H 2.151205 1.086780 2.156613 3.400064 3.874086 40 H 1.086626 2.153409 3.402090 3.873141 3.398531 41 O 3.951837 4.718533 4.820227 4.179505 3.286771 42 H 6.883892 7.481137 7.008065 5.794523 4.997837 43 H 5.677871 6.078983 5.554981 4.468608 3.902646 44 H 6.454005 7.109289 6.865170 5.892511 5.080037 36 37 38 39 40 36 H 0.000000 37 H 2.472613 0.000000 38 H 4.299233 2.487786 0.000000 39 H 4.960750 4.301124 2.487367 0.000000 40 H 4.297772 4.959926 4.299919 2.475044 0.000000 41 O 3.265759 4.735389 5.713816 5.557247 4.360474 42 H 4.149299 5.691511 7.747902 8.497950 7.543320 43 H 3.329513 4.405952 6.226204 7.042265 6.413802 44 H 4.531458 6.020893 7.635018 8.020275 6.960114 41 42 43 44 41 O 0.000000 42 H 3.711320 0.000000 43 H 2.624682 1.796715 0.000000 44 H 2.659931 1.797231 1.778789 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874744 3.533626 -0.815652 2 8 0 -1.229155 2.250924 -0.884947 3 6 0 -1.451888 1.440688 0.177598 4 6 0 -0.701077 0.143027 0.046563 5 6 0 -1.417918 -1.070809 0.061253 6 6 0 -0.686353 -2.265555 0.025312 7 6 0 0.702277 -2.262527 -0.019088 8 6 0 1.427841 -1.064196 -0.054095 9 6 0 0.704393 0.145937 -0.036529 10 6 0 1.451522 1.444781 -0.166315 11 8 0 1.182715 2.274724 0.870878 12 6 0 1.818946 3.561162 0.799749 13 1 0 1.502060 4.093120 1.697248 14 1 0 2.906135 3.449374 0.780090 15 1 0 1.502160 4.095934 -0.099862 16 8 0 2.208105 1.720417 -1.068318 17 6 0 2.916829 -1.123461 -0.052164 18 6 0 3.591868 -1.925189 -0.984620 19 6 0 4.982339 -2.030433 -0.959311 20 6 0 5.720156 -1.342400 0.004994 21 6 0 5.058339 -0.547653 0.942939 22 6 0 3.669028 -0.439338 0.915221 23 1 0 3.158949 0.166463 1.659447 24 1 0 5.624338 -0.016056 1.703338 25 1 0 6.803425 -1.425637 0.026398 26 1 0 5.489248 -2.646931 -1.696900 27 1 0 3.022327 -2.450681 -1.746422 28 1 0 1.243615 -3.204021 -0.015333 29 1 0 -1.223505 -3.209473 0.018674 30 6 0 -2.905873 -1.135516 0.054069 31 6 0 -3.582293 -1.964250 0.961960 32 6 0 -4.972340 -2.071250 0.929438 33 6 0 -5.708929 -1.357941 -0.017312 34 6 0 -5.046271 -0.535068 -0.929980 35 6 0 -3.657298 -0.424801 -0.895149 36 1 0 -3.146376 0.203047 -1.620299 37 1 0 -5.611352 0.017107 -1.676258 38 1 0 -6.791934 -1.442917 -0.044192 39 1 0 -5.480274 -2.709052 1.647979 40 1 0 -3.014163 -2.508732 1.711309 41 8 0 -2.178090 1.727081 1.100901 42 1 0 -1.595658 4.049987 -1.734374 43 1 0 -2.959261 3.412298 -0.753492 44 1 0 -1.529668 4.087990 0.061242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673758 0.1362397 0.1075786 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.7069849757 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.43D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000305 -0.000209 0.001247 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09567492 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058707 -0.000001017 -0.000173162 2 8 -0.000155748 -0.000170239 0.000264851 3 6 0.000106253 -0.000032209 -0.000241105 4 6 0.000058140 0.000011168 0.000122737 5 6 0.000376122 0.000032875 -0.000079509 6 6 -0.000302585 0.000081793 0.000133921 7 6 0.000239080 -0.000061767 -0.000266066 8 6 -0.000042920 0.000009199 0.000341820 9 6 -0.000492024 0.000048006 0.000575106 10 6 0.000031060 -0.000502938 -0.000889438 11 8 0.000231256 0.000417790 0.000523604 12 6 -0.000507242 -0.000033941 -0.000347104 13 1 0.000007396 0.000022539 0.000033167 14 1 0.000033612 -0.000000897 0.000001500 15 1 0.000053955 -0.000035656 0.000089693 16 8 0.000085474 0.000030546 -0.000102384 17 6 0.000650275 0.000034016 -0.000034470 18 6 -0.000161691 0.000056001 0.000235327 19 6 0.000118099 -0.000012158 -0.000126458 20 6 -0.000076254 -0.000062865 0.000030527 21 6 -0.000039195 0.000030727 0.000031263 22 6 -0.000071063 0.000045180 -0.000092164 23 1 0.000038484 -0.000028387 -0.000173425 24 1 -0.000006302 0.000001028 -0.000019747 25 1 -0.000001465 -0.000015323 -0.000019371 26 1 0.000025902 0.000013589 0.000002500 27 1 0.000004701 -0.000004499 -0.000014243 28 1 -0.000027666 -0.000017687 0.000058692 29 1 0.000020384 0.000024148 0.000028055 30 6 -0.000214390 -0.000007423 0.000132546 31 6 0.000104494 -0.000000059 -0.000113662 32 6 -0.000063123 -0.000026924 0.000081184 33 6 0.000081205 0.000036384 -0.000083661 34 6 0.000029137 -0.000056476 -0.000002793 35 6 0.000025125 -0.000013067 0.000032596 36 1 -0.000005898 0.000031407 0.000000092 37 1 -0.000019126 0.000015222 -0.000005303 38 1 -0.000014422 0.000011477 -0.000009305 39 1 -0.000022814 -0.000014998 0.000026891 40 1 0.000022427 -0.000011917 0.000030447 41 8 -0.000166263 0.000090160 0.000063886 42 1 -0.000013165 0.000028843 -0.000042077 43 1 -0.000025572 0.000015322 -0.000018637 44 1 0.000027640 0.000023026 0.000013679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889438 RMS 0.000175744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736076 RMS 0.000124661 Search for a local minimum. Step number 28 out of a maximum of 228 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 19 20 21 22 23 24 25 26 27 28 DE= -3.92D-05 DEPred=-2.36D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 1.2316D+00 1.5575D-01 Trust test= 1.66D+00 RLast= 5.19D-02 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 1 -1 1 1 0 1 1 0 ITU= 0 0 -1 0 1 0 0 0 Eigenvalues --- 0.00342 0.00369 0.00370 0.00578 0.00631 Eigenvalues --- 0.00885 0.01282 0.01323 0.01356 0.01422 Eigenvalues --- 0.01512 0.01627 0.01726 0.01738 0.01762 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01768 Eigenvalues --- 0.01769 0.01776 0.01794 0.01810 0.01825 Eigenvalues --- 0.01956 0.02143 0.02285 0.02501 0.02886 Eigenvalues --- 0.06301 0.07254 0.09872 0.09910 0.10354 Eigenvalues --- 0.10389 0.14743 0.15667 0.15906 0.15979 Eigenvalues --- 0.15990 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16018 0.16027 0.16051 Eigenvalues --- 0.16061 0.16233 0.16289 0.16376 0.18810 Eigenvalues --- 0.20310 0.21978 0.21991 0.22013 0.22063 Eigenvalues --- 0.22415 0.22666 0.23361 0.23557 0.23832 Eigenvalues --- 0.24394 0.24944 0.25084 0.25364 0.25649 Eigenvalues --- 0.25918 0.26503 0.27329 0.27688 0.28642 Eigenvalues --- 0.29257 0.31229 0.31836 0.32395 0.34187 Eigenvalues --- 0.34759 0.34774 0.34790 0.34803 0.34810 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34818 0.34826 Eigenvalues --- 0.34836 0.34840 0.34896 0.37870 0.38243 Eigenvalues --- 0.38299 0.38526 0.39184 0.39479 0.40653 Eigenvalues --- 0.41187 0.41632 0.41668 0.41773 0.41780 Eigenvalues --- 0.41808 0.41846 0.41936 0.42903 0.43684 Eigenvalues --- 0.46189 0.51582 0.54191 0.68090 0.76421 Eigenvalues --- 0.86131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.54741499D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69823 -0.20548 -0.63095 -0.15501 0.68792 RFO-DIIS coefs: -0.16380 -0.12832 -0.20705 0.03364 0.07081 Iteration 1 RMS(Cart)= 0.01559814 RMS(Int)= 0.00008319 Iteration 2 RMS(Cart)= 0.00014117 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71681 0.00022 0.00028 -0.00003 0.00025 2.71706 R2 2.06021 0.00004 0.00000 0.00007 0.00007 2.06028 R3 2.06557 -0.00002 0.00006 -0.00007 -0.00001 2.06556 R4 2.06607 -0.00004 -0.00006 -0.00001 -0.00006 2.06600 R5 2.55993 -0.00006 0.00164 -0.00075 0.00089 2.56082 R6 2.84390 0.00013 0.00113 -0.00046 0.00067 2.84457 R7 2.28483 -0.00016 -0.00038 0.00012 -0.00026 2.28457 R8 2.66409 0.00020 0.00001 0.00008 0.00010 2.66419 R9 2.66060 0.00006 0.00042 0.00023 0.00065 2.66125 R10 2.64824 0.00005 0.00102 -0.00044 0.00058 2.64882 R11 2.81452 -0.00011 -0.00097 0.00020 -0.00077 2.81375 R12 2.62548 -0.00022 -0.00091 0.00005 -0.00086 2.62462 R13 2.05238 0.00003 -0.00017 0.00018 0.00001 2.05240 R14 2.64809 -0.00002 0.00095 -0.00031 0.00064 2.64873 R15 2.05231 0.00006 -0.00020 0.00020 0.00001 2.05232 R16 2.66452 0.00006 -0.00030 0.00024 -0.00007 2.66445 R17 2.81601 -0.00050 -0.00043 -0.00084 -0.00127 2.81474 R18 2.84217 0.00039 -0.00026 0.00132 0.00106 2.84322 R19 2.56114 -0.00044 0.00071 -0.00108 -0.00037 2.56077 R20 2.28493 -0.00005 -0.00009 0.00004 -0.00006 2.28487 R21 2.71541 0.00046 -0.00016 0.00071 0.00056 2.71596 R22 2.06049 -0.00004 0.00018 -0.00024 -0.00006 2.06043 R23 2.06565 -0.00003 0.00007 -0.00004 0.00003 2.06569 R24 2.06632 -0.00008 0.00006 -0.00017 -0.00011 2.06622 R25 2.65096 0.00009 -0.00012 0.00041 0.00030 2.65125 R26 2.65213 0.00007 0.00069 -0.00001 0.00067 2.65280 R27 2.63556 -0.00009 0.00058 -0.00052 0.00006 2.63562 R28 2.05352 -0.00000 -0.00006 -0.00000 -0.00006 2.05345 R29 2.63727 0.00012 0.00000 0.00002 0.00002 2.63728 R30 2.05369 0.00001 -0.00007 0.00007 0.00001 2.05370 R31 2.63843 -0.00002 0.00033 -0.00017 0.00016 2.63859 R32 2.05351 -0.00001 -0.00003 0.00000 -0.00003 2.05349 R33 2.63391 0.00002 -0.00015 0.00005 -0.00010 2.63381 R34 2.05377 0.00001 0.00007 -0.00004 0.00003 2.05380 R35 2.05368 0.00015 0.00022 -0.00007 0.00015 2.05383 R36 2.65142 0.00006 0.00061 -0.00038 0.00023 2.65165 R37 2.65287 0.00001 0.00094 -0.00052 0.00041 2.65329 R38 2.63529 -0.00005 0.00018 -0.00022 -0.00004 2.63525 R39 2.05343 0.00002 0.00003 0.00006 0.00008 2.05351 R40 2.63731 0.00008 -0.00004 0.00016 0.00012 2.63743 R41 2.05372 0.00000 0.00002 -0.00001 0.00001 2.05373 R42 2.63832 -0.00000 0.00044 -0.00023 0.00021 2.63852 R43 2.05350 -0.00001 0.00004 -0.00007 -0.00003 2.05347 R44 2.63386 0.00004 -0.00033 0.00017 -0.00017 2.63369 R45 2.05376 0.00001 -0.00006 0.00007 0.00001 2.05377 R46 2.05370 0.00003 -0.00000 0.00011 0.00011 2.05381 A1 1.84108 0.00004 0.00059 -0.00039 0.00020 1.84128 A2 1.92757 0.00003 0.00030 -0.00038 -0.00008 1.92748 A3 1.92764 -0.00002 0.00020 -0.00018 0.00002 1.92766 A4 1.93316 -0.00003 -0.00052 0.00031 -0.00021 1.93295 A5 1.93364 -0.00001 -0.00037 0.00043 0.00006 1.93370 A6 1.90057 -0.00001 -0.00018 0.00019 0.00001 1.90058 A7 2.00645 0.00006 -0.00115 0.00081 -0.00034 2.00611 A8 1.94487 -0.00010 -0.00065 -0.00036 -0.00101 1.94386 A9 2.16043 0.00002 -0.00318 0.00162 -0.00156 2.15887 A10 2.17777 0.00008 0.00383 -0.00124 0.00260 2.18037 A11 2.08041 0.00024 0.00476 -0.00134 0.00340 2.08381 A12 2.09600 -0.00039 -0.00437 0.00072 -0.00368 2.09232 A13 2.10596 0.00015 -0.00034 0.00059 0.00023 2.10619 A14 2.05821 -0.00015 -0.00037 -0.00030 -0.00066 2.05756 A15 2.14760 0.00009 0.00131 -0.00007 0.00124 2.14884 A16 2.07643 0.00007 -0.00099 0.00042 -0.00058 2.07586 A17 2.11849 0.00004 0.00049 -0.00004 0.00046 2.11895 A18 2.07479 -0.00001 -0.00062 0.00012 -0.00050 2.07429 A19 2.08981 -0.00004 0.00013 -0.00009 0.00004 2.08985 A20 2.11785 0.00008 -0.00002 0.00031 0.00028 2.11813 A21 2.09001 -0.00001 -0.00014 -0.00001 -0.00014 2.08987 A22 2.07526 -0.00007 0.00015 -0.00029 -0.00014 2.07512 A23 2.05778 0.00008 -0.00053 0.00007 -0.00047 2.05731 A24 2.07524 0.00019 -0.00110 0.00145 0.00036 2.07560 A25 2.14933 -0.00027 0.00163 -0.00162 0.00001 2.14934 A26 2.10732 -0.00020 0.00073 -0.00066 0.00010 2.10742 A27 2.09760 -0.00053 -0.00030 -0.00143 -0.00170 2.09590 A28 2.07741 0.00074 -0.00059 0.00209 0.00154 2.07895 A29 1.94364 0.00034 0.00059 0.00044 0.00104 1.94469 A30 2.17983 -0.00016 -0.00040 -0.00048 -0.00088 2.17895 A31 2.15965 -0.00018 -0.00022 0.00004 -0.00018 2.15947 A32 2.00704 0.00008 0.00050 -0.00073 -0.00023 2.00681 A33 1.84144 0.00001 0.00129 -0.00116 0.00013 1.84157 A34 1.92806 -0.00001 0.00003 -0.00021 -0.00019 1.92787 A35 1.92868 -0.00012 0.00048 -0.00067 -0.00019 1.92849 A36 1.93237 0.00002 -0.00033 0.00044 0.00011 1.93248 A37 1.93307 0.00006 -0.00062 0.00078 0.00016 1.93323 A38 1.90008 0.00003 -0.00078 0.00076 -0.00002 1.90006 A39 2.09750 0.00044 0.00014 0.00130 0.00144 2.09894 A40 2.11420 -0.00046 -0.00027 -0.00069 -0.00095 2.11324 A41 2.07014 0.00002 0.00010 -0.00045 -0.00034 2.06980 A42 2.10693 -0.00007 -0.00012 0.00017 0.00005 2.10697 A43 2.08305 0.00002 0.00075 -0.00039 0.00036 2.08342 A44 2.09297 0.00005 -0.00065 0.00022 -0.00042 2.09254 A45 2.09719 0.00007 0.00005 0.00018 0.00023 2.09742 A46 2.08923 -0.00006 -0.00042 0.00002 -0.00040 2.08883 A47 2.09675 -0.00001 0.00037 -0.00020 0.00017 2.09692 A48 2.08773 -0.00001 -0.00003 -0.00012 -0.00015 2.08758 A49 2.09771 0.00003 0.00041 -0.00008 0.00033 2.09804 A50 2.09775 -0.00002 -0.00038 0.00020 -0.00018 2.09757 A51 2.09828 -0.00002 0.00013 -0.00005 0.00008 2.09836 A52 2.09623 0.00002 -0.00034 0.00017 -0.00018 2.09605 A53 2.08865 -0.00000 0.00021 -0.00011 0.00009 2.08874 A54 2.10606 0.00001 -0.00013 0.00028 0.00015 2.10621 A55 2.08542 -0.00007 0.00005 -0.00032 -0.00027 2.08515 A56 2.09156 0.00006 0.00009 0.00002 0.00011 2.09168 A57 2.09923 0.00005 0.00106 -0.00041 0.00066 2.09989 A58 2.11299 0.00002 -0.00008 0.00001 -0.00006 2.11293 A59 2.06974 -0.00008 -0.00105 0.00044 -0.00060 2.06914 A60 2.10688 0.00006 0.00052 -0.00019 0.00032 2.10721 A61 2.08304 -0.00001 0.00029 -0.00011 0.00019 2.08323 A62 2.09300 -0.00005 -0.00083 0.00032 -0.00051 2.09249 A63 2.09751 0.00002 0.00012 -0.00000 0.00012 2.09763 A64 2.08918 -0.00005 -0.00004 -0.00028 -0.00031 2.08887 A65 2.09648 0.00003 -0.00008 0.00027 0.00019 2.09667 A66 2.08771 -0.00006 -0.00027 -0.00001 -0.00028 2.08743 A67 2.09766 0.00005 0.00014 0.00010 0.00025 2.09791 A68 2.09781 0.00001 0.00013 -0.00009 0.00003 2.09785 A69 2.09820 0.00003 0.00012 -0.00002 0.00009 2.09830 A70 2.09619 0.00001 -0.00032 0.00031 -0.00001 2.09618 A71 2.08877 -0.00004 0.00020 -0.00028 -0.00008 2.08869 A72 2.10629 0.00003 0.00056 -0.00022 0.00034 2.10663 A73 2.08518 -0.00000 -0.00040 0.00018 -0.00022 2.08496 A74 2.09155 -0.00002 -0.00016 0.00003 -0.00013 2.09143 D1 -3.14118 -0.00001 -0.00058 -0.00161 -0.00220 3.13981 D2 -1.05159 -0.00001 -0.00070 -0.00167 -0.00237 -1.05396 D3 1.05181 -0.00002 -0.00060 -0.00180 -0.00240 1.04941 D4 -3.10546 -0.00002 -0.00274 0.00175 -0.00100 -3.10646 D5 0.05173 -0.00015 -0.00309 0.00001 -0.00307 0.04866 D6 -2.12626 -0.00010 -0.00481 -0.00070 -0.00552 -2.13178 D7 1.05838 -0.00011 -0.00427 0.00005 -0.00422 1.05416 D8 0.99955 0.00003 -0.00457 0.00110 -0.00347 0.99608 D9 -2.09900 0.00002 -0.00403 0.00185 -0.00217 -2.10117 D10 -3.07038 0.00004 0.00021 0.00191 0.00213 -3.06825 D11 0.11831 0.00000 0.00149 0.00054 0.00204 0.12034 D12 0.02792 0.00004 -0.00042 0.00115 0.00072 0.02864 D13 -3.06658 -0.00000 0.00086 -0.00022 0.00063 -3.06595 D14 3.05435 -0.00003 -0.00059 -0.00177 -0.00231 3.05204 D15 -0.13226 0.00003 -0.00178 -0.00179 -0.00360 -0.13587 D16 -0.04356 -0.00005 -0.00013 -0.00095 -0.00107 -0.04463 D17 3.05301 0.00001 -0.00133 -0.00097 -0.00236 3.05065 D18 0.00360 0.00002 0.00095 -0.00025 0.00070 0.00430 D19 -3.12336 -0.00002 0.00033 0.00038 0.00072 -3.12264 D20 3.10007 0.00006 -0.00021 0.00105 0.00084 3.10091 D21 -0.02689 0.00002 -0.00083 0.00168 0.00085 -0.02603 D22 -2.30592 0.00003 -0.00460 0.00212 -0.00249 -2.30841 D23 0.88951 0.00002 -0.00351 0.00095 -0.00256 0.88695 D24 0.88323 -0.00001 -0.00333 0.00075 -0.00258 0.88066 D25 -2.20452 -0.00002 -0.00224 -0.00042 -0.00265 -2.20717 D26 -0.02035 -0.00007 -0.00097 -0.00086 -0.00182 -0.02216 D27 3.10878 -0.00005 -0.00236 0.00045 -0.00191 3.10687 D28 3.10649 -0.00003 -0.00035 -0.00149 -0.00184 3.10465 D29 -0.04757 -0.00001 -0.00174 -0.00019 -0.00193 -0.04950 D30 0.00513 0.00006 0.00040 0.00104 0.00143 0.00656 D31 3.10410 -0.00003 0.00055 -0.00162 -0.00108 3.10302 D32 -3.12410 0.00004 0.00178 -0.00025 0.00153 -3.12258 D33 -0.02512 -0.00006 0.00192 -0.00291 -0.00099 -0.02612 D34 0.02642 -0.00001 0.00014 -0.00016 -0.00001 0.02641 D35 -3.07066 -0.00003 0.00143 -0.00005 0.00134 -3.06931 D36 -3.07061 0.00008 0.00006 0.00254 0.00261 -3.06800 D37 0.11549 0.00006 0.00136 0.00265 0.00397 0.11946 D38 0.90757 -0.00011 -0.01881 0.00189 -0.01692 0.89065 D39 -2.17749 -0.00018 -0.01843 -0.00151 -0.01993 -2.19742 D40 -2.27900 -0.00020 -0.01872 -0.00086 -0.01959 -2.29859 D41 0.91912 -0.00026 -0.01833 -0.00426 -0.02260 0.89652 D42 1.01458 0.00012 0.01761 -0.00003 0.01757 1.03215 D43 -2.13897 0.00008 0.01673 -0.00010 0.01662 -2.12235 D44 -2.17127 0.00015 0.01637 -0.00012 0.01626 -2.15500 D45 0.95837 0.00011 0.01550 -0.00019 0.01532 0.97369 D46 -3.10303 -0.00010 -0.00291 -0.00029 -0.00321 -3.10624 D47 0.05036 -0.00006 -0.00206 -0.00021 -0.00226 0.04809 D48 -3.14058 -0.00002 -0.00142 -0.00079 -0.00221 3.14040 D49 -1.05146 0.00001 -0.00105 -0.00105 -0.00210 -1.05357 D50 1.05233 -0.00003 -0.00170 -0.00068 -0.00238 1.04995 D51 -3.09706 -0.00001 0.00101 -0.00224 -0.00123 -3.09828 D52 0.06799 -0.00002 0.00183 -0.00240 -0.00058 0.06741 D53 -0.01058 0.00003 0.00062 0.00107 0.00169 -0.00889 D54 -3.12872 0.00002 0.00144 0.00090 0.00234 -3.12638 D55 3.09319 0.00005 -0.00080 0.00237 0.00157 3.09476 D56 -0.02984 0.00001 -0.00111 0.00311 0.00200 -0.02784 D57 0.00726 -0.00003 -0.00042 -0.00103 -0.00145 0.00581 D58 -3.11577 -0.00007 -0.00073 -0.00029 -0.00102 -3.11679 D59 0.00753 -0.00001 -0.00019 -0.00047 -0.00066 0.00687 D60 -3.12898 -0.00001 0.00009 -0.00042 -0.00032 -3.12930 D61 3.12553 -0.00000 -0.00099 -0.00031 -0.00130 3.12423 D62 -0.01098 -0.00000 -0.00071 -0.00026 -0.00096 -0.01194 D63 -0.00095 -0.00002 -0.00045 -0.00018 -0.00063 -0.00158 D64 3.13945 0.00001 -0.00067 0.00079 0.00012 3.13957 D65 3.13554 -0.00002 -0.00074 -0.00024 -0.00097 3.13456 D66 -0.00725 0.00001 -0.00096 0.00074 -0.00022 -0.00747 D67 -0.00235 0.00002 0.00065 0.00022 0.00087 -0.00148 D68 3.13125 0.00003 0.00000 0.00076 0.00076 3.13201 D69 3.14044 -0.00000 0.00087 -0.00075 0.00012 3.14055 D70 -0.00915 0.00001 0.00022 -0.00021 0.00001 -0.00914 D71 -0.00087 -0.00000 -0.00021 0.00040 0.00018 -0.00069 D72 3.12209 0.00004 0.00010 -0.00035 -0.00025 3.12184 D73 -3.13451 -0.00001 0.00044 -0.00015 0.00029 -3.13421 D74 -0.01154 0.00003 0.00075 -0.00089 -0.00014 -0.01168 D75 -3.09822 -0.00002 0.00082 -0.00080 0.00003 -3.09820 D76 0.06809 -0.00003 0.00200 -0.00185 0.00015 0.06824 D77 -0.00915 -0.00000 -0.00022 0.00033 0.00011 -0.00904 D78 -3.12602 -0.00001 0.00096 -0.00072 0.00023 -3.12579 D79 3.09440 0.00003 -0.00043 0.00085 0.00042 3.09482 D80 -0.02790 0.00002 -0.00038 0.00094 0.00056 -0.02734 D81 0.00576 0.00002 0.00058 -0.00027 0.00031 0.00607 D82 -3.11655 0.00001 0.00063 -0.00018 0.00046 -3.11609 D83 0.00730 -0.00001 -0.00005 -0.00044 -0.00049 0.00681 D84 -3.12911 -0.00000 -0.00047 0.00036 -0.00011 -3.12922 D85 3.12403 -0.00000 -0.00122 0.00061 -0.00060 3.12343 D86 -0.01237 0.00001 -0.00164 0.00141 -0.00023 -0.01260 D87 -0.00188 0.00001 -0.00003 0.00048 0.00045 -0.00143 D88 3.13923 0.00001 -0.00075 0.00117 0.00042 3.13965 D89 3.13450 0.00001 0.00039 -0.00032 0.00007 3.13457 D90 -0.00757 0.00000 -0.00033 0.00037 0.00004 -0.00753 D91 -0.00149 -0.00000 0.00040 -0.00043 -0.00003 -0.00152 D92 3.13211 -0.00001 0.00046 -0.00045 0.00001 3.13212 D93 3.14059 0.00000 0.00112 -0.00112 -0.00000 3.14059 D94 -0.00900 -0.00000 0.00118 -0.00114 0.00004 -0.00897 D95 -0.00051 -0.00001 -0.00068 0.00033 -0.00035 -0.00086 D96 3.12173 -0.00000 -0.00074 0.00023 -0.00050 3.12123 D97 -3.13414 -0.00001 -0.00074 0.00035 -0.00039 -3.13453 D98 -0.01190 0.00000 -0.00080 0.00026 -0.00054 -0.01244 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.070991 0.001800 NO RMS Displacement 0.015606 0.001200 NO Predicted change in Energy=-1.720483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565029 1.006711 0.155578 2 8 0 0.643783 1.004405 1.591226 3 6 0 1.201628 -0.106299 2.131150 4 6 0 1.199504 -0.045595 3.635206 5 6 0 2.420428 -0.143168 4.333381 6 6 0 2.374196 -0.173418 5.733988 7 6 0 1.167840 -0.114839 6.419762 8 6 0 -0.052427 0.003464 5.740377 9 6 0 -0.020480 0.053508 4.331662 10 6 0 -1.303587 0.274644 3.577695 11 8 0 -1.532617 -0.721232 2.687708 12 6 0 -2.718589 -0.562831 1.891469 13 1 0 -2.750550 -1.435808 1.238998 14 1 0 -3.605089 -0.524408 2.529857 15 1 0 -2.665421 0.358119 1.304498 16 8 0 -2.050971 1.210173 3.745416 17 6 0 -1.317141 0.011505 6.527163 18 6 0 -1.466156 0.882137 7.617189 19 6 0 -2.625693 0.861809 8.391966 20 6 0 -3.652427 -0.035418 8.094522 21 6 0 -3.512582 -0.910924 7.015847 22 6 0 -2.355472 -0.888288 6.239233 23 1 0 -2.245310 -1.585022 5.412406 24 1 0 -4.303412 -1.618995 6.782588 25 1 0 -4.555309 -0.053038 8.698939 26 1 0 -2.728109 1.551578 9.225514 27 1 0 -0.676426 1.593604 7.842857 28 1 0 1.161231 -0.172879 7.504230 29 1 0 3.306631 -0.230360 6.287968 30 6 0 3.746253 -0.156235 3.655846 31 6 0 4.707669 -1.118888 3.999246 32 6 0 5.970364 -1.107715 3.407508 33 6 0 6.296371 -0.128572 2.467886 34 6 0 5.350130 0.838417 2.122826 35 6 0 4.086924 0.825344 2.711480 36 1 0 3.361777 1.592299 2.452364 37 1 0 5.598284 1.609882 1.398660 38 1 0 7.280840 -0.118546 2.007965 39 1 0 6.698042 -1.868393 3.677610 40 1 0 4.453118 -1.893451 4.717654 41 8 0 1.653489 -1.016180 1.475805 42 1 0 0.097172 1.955271 -0.108986 43 1 0 1.564092 0.932442 -0.281583 44 1 0 -0.038365 0.165192 -0.195175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437808 0.000000 3 C 2.355193 1.355128 0.000000 4 C 3.690219 2.364145 1.505282 0.000000 5 C 4.713678 3.463063 2.517270 1.409831 0.000000 6 C 5.982010 4.641559 3.789441 2.408552 1.401696 7 C 6.392280 4.984185 4.288753 2.785596 2.433673 8 C 5.707691 4.324587 3.822463 2.449792 2.848886 9 C 4.323319 2.975809 2.522169 1.408273 2.448819 10 C 3.967181 2.875910 2.917826 2.524148 3.822814 11 O 3.714511 2.986104 2.857271 2.969634 4.320759 12 C 4.032236 3.721817 3.953982 4.319677 5.705133 13 H 4.258258 4.195259 4.264181 4.824669 6.163208 14 H 5.037003 4.612072 4.841313 4.953299 6.301182 15 H 3.489483 3.383893 3.981596 4.531317 5.940646 16 O 4.446548 3.456093 3.862429 3.486358 4.708571 17 C 6.717893 5.403198 5.067840 3.834081 4.336591 18 C 7.734136 6.385846 6.179863 4.880842 5.190393 19 C 8.834012 7.547176 7.401583 6.171084 6.553276 20 C 9.049850 7.863302 7.689518 6.589904 7.144044 21 C 8.207772 7.097208 6.836041 5.863555 6.556346 22 C 7.009365 5.846519 5.490065 4.486528 5.195834 23 H 6.499947 5.445494 4.983436 4.170733 5.001234 24 H 8.632108 7.635915 7.364074 6.531744 7.306620 25 H 10.016483 8.869517 8.733900 7.665462 8.229649 26 H 9.664645 8.363696 8.277764 7.016313 7.301545 27 H 7.808963 6.416619 6.248228 4.889828 4.992325 28 H 7.466563 6.051228 5.373644 3.871306 3.411853 29 H 6.830295 5.538483 4.661069 3.392826 2.147876 30 C 4.870781 3.903212 2.966868 2.549235 1.488972 31 C 6.037667 5.179006 4.099688 3.686693 2.509013 32 C 6.653082 6.011023 5.037139 4.892959 3.793368 33 C 6.283623 5.831288 5.105907 5.229490 4.301537 34 C 5.176445 4.739183 4.254718 4.505160 3.799107 35 C 4.355373 3.625225 3.087017 3.154204 2.519085 36 H 3.666052 2.911128 2.766705 2.959263 2.726941 37 H 5.219456 4.995074 4.776233 5.204998 4.667391 38 H 7.056888 6.744273 6.080473 6.295704 5.388115 39 H 7.634447 7.018548 5.975540 5.792953 4.658800 40 H 6.658882 5.716918 4.522842 3.895160 2.709794 41 O 2.649497 2.261767 1.208941 2.410633 3.084815 42 H 1.090252 2.023277 3.238534 4.386066 5.434665 43 H 1.093048 2.087956 2.651724 4.053482 4.815406 44 H 1.093282 2.088261 2.650109 4.030951 5.162224 6 7 8 9 10 6 C 0.000000 7 C 1.388888 0.000000 8 C 2.433069 1.401646 0.000000 9 C 2.784329 2.408445 1.409966 0.000000 10 C 4.286775 3.786422 2.513192 1.504570 0.000000 11 O 4.984286 4.646333 3.469141 2.364184 1.355102 12 C 6.391639 5.984185 4.716270 3.689744 2.355197 13 H 6.932646 6.628654 5.441855 4.385877 3.238650 14 H 6.792753 6.170896 4.817416 4.053382 2.652048 15 H 6.730576 6.409642 5.160479 4.031405 2.651224 16 O 5.044883 4.389593 3.070862 2.409243 1.209103 17 C 3.780118 2.490508 1.489496 2.550161 2.961214 18 C 4.405559 3.060348 2.508609 3.683924 4.088153 19 C 5.756338 4.385695 3.793333 4.891478 5.026921 20 C 6.473898 5.103539 4.301571 5.230494 5.100482 21 C 6.069698 4.784916 3.799421 4.508853 4.255129 22 C 4.809997 3.611723 2.519542 3.158796 3.089119 23 H 4.841061 3.850428 2.727561 2.966927 2.776934 24 H 6.912286 5.685836 4.667917 5.210356 4.780811 25 H 7.538134 6.160593 5.388156 6.296756 6.075213 26 H 6.418713 5.082087 4.658552 5.790100 5.963026 27 H 4.108040 2.888823 2.708937 3.889814 4.508281 28 H 2.145936 1.086040 2.148310 3.393063 4.657604 29 H 1.086081 2.145959 3.411422 3.870062 5.371659 30 C 2.490283 3.780100 4.335982 3.832623 5.068791 31 C 3.057506 4.404248 5.191313 4.882664 6.185049 32 C 4.383816 5.755320 6.553702 6.171929 7.406095 33 C 5.104203 6.474514 7.143799 6.588582 7.691138 34 C 4.787534 6.071564 6.555260 5.859905 6.834210 35 C 3.614764 4.812104 5.194606 4.482353 5.487368 36 H 3.855143 4.844370 4.999221 4.164048 4.976766 37 H 5.689461 6.914836 7.304903 6.526508 7.359814 38 H 6.161284 7.538749 8.229374 7.664101 8.735619 39 H 5.079102 6.416968 7.302581 7.018549 8.284241 40 H 2.883291 4.105323 4.994415 4.894151 6.256180 41 O 4.400203 5.048859 4.704934 3.478839 3.850774 42 H 6.622424 6.932260 6.168224 4.832173 4.286986 43 H 6.169788 6.794250 6.303978 4.956351 4.852865 44 H 6.410154 6.729839 5.937772 4.528250 3.980868 11 12 13 14 15 11 O 0.000000 12 C 1.437225 0.000000 13 H 2.023052 1.090334 0.000000 14 H 2.087773 1.093113 1.796442 0.000000 15 H 2.088424 1.093394 1.797140 1.778577 0.000000 16 O 2.262248 2.650732 3.711167 2.627097 2.657373 17 C 3.914683 4.876841 5.666927 4.636849 5.405020 18 C 5.184110 6.036588 6.906798 5.695116 6.446930 19 C 6.019916 6.655425 7.513959 6.102879 7.105455 20 C 5.847869 6.295084 7.054976 5.586309 6.872662 21 C 4.763300 5.197196 5.850485 4.503561 5.911655 22 C 3.649428 4.375023 5.045613 3.931084 5.099138 23 H 2.945851 3.696737 4.206526 3.359016 4.563683 24 H 5.025069 5.248827 5.759889 4.446515 6.049914 25 H 6.761512 7.069305 7.798713 6.259607 7.643199 26 H 7.024085 7.632760 8.526982 7.064746 8.010666 27 H 5.715513 6.651290 7.555811 6.425808 6.944975 28 H 5.545844 6.834336 7.493340 6.898243 7.304923 29 H 6.051541 7.466125 7.977133 7.872848 7.800429 30 C 5.396572 6.713608 7.048894 7.446182 6.848574 31 C 6.389009 7.739589 7.958922 8.462532 7.987846 32 C 7.547331 8.837035 8.992465 9.633266 9.008225 33 C 7.854465 9.043801 9.223112 9.909562 9.050086 34 C 7.079817 8.192756 8.460158 9.067464 8.071518 35 C 5.828526 6.993888 7.350651 7.811650 6.913181 36 H 5.418755 6.475341 6.928364 7.281735 6.258427 37 H 7.612193 8.610105 8.888461 9.515086 8.358504 38 H 8.860153 10.009973 10.146688 10.905987 9.982494 39 H 8.368969 9.673041 9.767796 10.453618 9.912793 40 H 6.428359 7.822484 8.012697 8.461408 8.209312 41 O 3.421546 4.415129 4.430319 5.385676 4.535529 42 H 4.200165 4.274479 4.628823 5.178710 3.490094 43 H 4.597928 5.029846 5.151399 6.061933 4.553491 44 H 3.365941 3.473860 3.460636 4.541241 3.031116 16 17 18 19 20 16 O 0.000000 17 C 3.116637 0.000000 18 C 3.929407 1.402983 0.000000 19 C 4.694900 2.431628 1.394710 0.000000 20 C 4.799050 2.812895 2.418581 1.395591 0.000000 21 C 4.163061 2.430977 2.786492 2.413060 1.396283 22 C 3.273435 1.403803 2.413307 2.787493 2.419003 23 H 3.260328 2.157100 3.399268 3.874203 3.402205 24 H 4.722509 3.411977 3.873272 3.399886 2.157004 25 H 5.692521 3.899552 3.404056 2.157451 1.086658 26 H 5.532318 3.412295 2.151136 1.086772 2.156865 27 H 4.338827 2.155134 1.086640 2.153296 3.402004 28 H 5.134175 2.670390 2.833546 4.024854 4.851664 29 H 6.102754 4.636267 5.077792 6.388435 7.192366 30 C 5.956753 5.823277 6.628700 8.004308 8.628842 31 C 7.153193 6.630723 7.430325 8.774813 9.372108 32 C 8.356351 8.005787 8.773982 10.129957 10.757139 33 C 8.549996 8.629189 9.369828 10.755408 11.430061 34 C 7.585994 8.033334 8.755095 10.144772 10.838393 35 C 6.236255 6.665260 7.409852 8.793661 9.466552 36 H 5.578158 6.402747 7.105539 8.465358 9.147812 37 H 8.011126 8.756680 9.439599 10.821263 11.537644 38 H 9.584724 9.714183 10.439096 11.826072 12.513570 39 H 9.275096 8.711895 9.473111 10.798666 11.401803 40 H 7.271926 6.340273 7.151853 8.438103 8.975265 41 O 4.881681 5.949537 7.145096 8.346947 8.539441 42 H 4.475054 7.058115 7.955464 8.993099 9.236877 43 H 5.418721 7.450412 8.460233 9.632743 9.915037 44 H 4.546519 6.844612 7.974060 8.995473 9.045483 21 22 23 24 25 21 C 0.000000 22 C 1.393752 0.000000 23 H 2.152071 1.086838 0.000000 24 H 1.086824 2.150265 2.472719 0.000000 25 H 2.157788 3.403980 4.299346 2.487584 0.000000 26 H 3.400286 3.874233 4.960963 4.301395 2.488118 27 H 3.873033 3.398616 4.297924 4.959837 4.300004 28 H 4.756863 3.805157 4.239621 5.698625 5.841277 29 H 6.891635 5.700408 5.781502 7.751497 8.225224 30 C 8.034292 6.666396 6.405135 8.758612 9.713875 31 C 8.758747 7.413412 7.110430 9.444399 10.441547 32 C 10.148157 8.796951 8.470226 10.826035 11.827991 33 C 10.840275 9.468611 9.151598 11.540944 12.513619 34 C 10.273729 8.905201 8.624679 10.997414 11.922989 35 C 8.904757 7.542283 7.293973 9.640874 10.550327 36 H 8.622546 7.292504 7.092012 9.371145 10.217978 37 H 10.996141 9.640240 9.372274 11.724158 12.615657 38 H 11.924961 10.552471 10.221952 12.619163 13.596612 39 H 10.785055 9.459843 9.114458 11.433944 12.455808 40 H 8.348618 7.048578 6.741420 9.000894 10.019456 41 O 7.575713 6.227228 5.569653 8.000625 9.573426 42 H 8.485791 7.375715 6.964673 8.923806 10.161616 43 H 9.078717 7.822984 7.298676 9.530999 10.911829 44 H 8.076326 6.919567 6.275254 8.370372 9.977759 26 27 28 29 30 26 H 0.000000 27 H 2.474451 0.000000 28 H 4.589503 2.571403 0.000000 29 H 6.944247 4.648577 2.466848 0.000000 30 C 8.709488 6.336647 4.636019 2.669612 0.000000 31 C 9.472912 7.149786 5.075142 2.826772 1.403191 32 C 10.797428 8.435002 6.386298 4.020233 2.431801 33 C 11.398669 8.970847 7.192801 4.852003 2.813381 34 C 10.780293 8.343167 6.894135 4.760943 2.431440 35 C 9.455407 7.043491 5.703208 3.809808 1.404059 36 H 9.108454 6.735318 5.786157 4.246998 2.157212 37 H 11.427679 8.994439 7.755234 5.704691 3.412341 38 H 12.452365 10.014765 8.225661 5.841684 3.900031 39 H 11.459833 9.149726 6.940754 4.582444 3.412480 40 H 9.151997 6.945406 4.643478 2.558552 2.155229 41 O 9.265515 7.264904 6.106994 5.148525 3.141934 42 H 9.761049 7.997567 7.976359 7.483224 5.652275 43 H 10.449459 8.453614 7.874192 6.895473 4.631456 44 H 9.894755 8.188861 7.799625 7.305929 5.408975 31 32 33 34 35 31 C 0.000000 32 C 1.394517 0.000000 33 C 2.418628 1.395669 0.000000 34 C 2.786530 2.412991 1.396247 0.000000 35 C 2.413235 2.787206 2.418873 1.393690 0.000000 36 H 3.399236 3.873900 3.401981 2.151855 1.086830 37 H 3.873297 3.399889 2.157033 1.086810 2.150164 38 H 3.403983 2.157435 1.086650 2.157919 3.403963 39 H 2.150998 1.086785 2.156791 3.400153 3.873959 40 H 1.086671 2.153113 3.402034 3.873094 3.398629 41 O 3.963120 4.730250 4.829951 4.186086 3.292372 42 H 6.898167 7.499467 7.029419 5.815661 5.014966 43 H 5.693463 6.098103 5.574925 4.485990 3.915939 44 H 6.462729 7.120705 6.878013 5.904425 5.089445 36 37 38 39 40 36 H 0.000000 37 H 2.472360 0.000000 38 H 4.299249 2.487913 0.000000 39 H 4.960674 4.301334 2.487837 0.000000 40 H 4.298025 4.959885 4.299851 2.474268 0.000000 41 O 3.267426 4.739573 5.723288 5.569715 4.372312 42 H 4.165322 5.714413 7.770925 8.516466 7.555354 43 H 3.337895 4.422312 6.247224 7.062388 6.428414 44 H 4.539500 6.033178 7.648862 8.032005 6.967590 41 42 43 44 41 O 0.000000 42 H 3.709879 0.000000 43 H 2.625553 1.796614 0.000000 44 H 2.655218 1.797271 1.778765 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854433 3.543108 -0.810711 2 8 0 -1.215770 2.256865 -0.881297 3 6 0 -1.446766 1.445195 0.178988 4 6 0 -0.703371 0.143125 0.045380 5 6 0 -1.422887 -1.069181 0.060682 6 6 0 -0.693015 -2.265316 0.024616 7 6 0 0.695169 -2.265071 -0.019612 8 6 0 1.423586 -1.068135 -0.056542 9 6 0 0.702355 0.143283 -0.039274 10 6 0 1.449782 1.442233 -0.172732 11 8 0 1.200316 2.266553 0.873482 12 6 0 1.841742 3.550654 0.800860 13 1 0 1.539068 4.079396 1.705100 14 1 0 2.928039 3.433734 0.766439 15 1 0 1.515895 4.091398 -0.091850 16 8 0 2.192488 1.721316 -1.085108 17 6 0 2.911787 -1.130116 -0.052939 18 6 0 3.587464 -1.950304 -0.968970 19 6 0 4.977931 -2.055258 -0.940618 20 6 0 5.715536 -1.347919 0.009795 21 6 0 5.053379 -0.533391 0.930500 22 6 0 3.664142 -0.425505 0.900029 23 1 0 3.153737 0.195808 1.631242 24 1 0 5.619286 0.013992 1.679705 25 1 0 6.798771 -1.430736 0.033604 26 1 0 5.484835 -2.686646 -1.665513 27 1 0 3.018811 -2.490341 -1.721153 28 1 0 1.234540 -3.207691 -0.014137 29 1 0 -1.232101 -3.208136 0.017751 30 6 0 -2.910500 -1.132452 0.054375 31 6 0 -3.587951 -1.962437 0.960538 32 6 0 -4.978113 -2.067754 0.928358 33 6 0 -5.714495 -1.351006 -0.016049 34 6 0 -5.051023 -0.526764 -0.927057 35 6 0 -3.661956 -0.418634 -0.892811 36 1 0 -3.150618 0.209997 -1.617073 37 1 0 -5.615681 0.028195 -1.671595 38 1 0 -6.797627 -1.434279 -0.042520 39 1 0 -5.486176 -2.706785 1.645722 40 1 0 -3.020595 -2.509442 1.708700 41 8 0 -2.172254 1.736531 1.101121 42 1 0 -1.567783 4.061316 -1.726103 43 1 0 -2.939928 3.427687 -0.754734 44 1 0 -1.510897 4.092285 0.070001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3670708 0.1363353 0.1075436 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.7096824962 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.44D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000554 -0.000110 0.001064 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1150.09569540 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012732 0.000016776 -0.000099166 2 8 0.000029619 -0.000230651 0.000285372 3 6 0.000154056 0.000513095 -0.000344585 4 6 -0.000294033 -0.000117036 0.000005185 5 6 0.000168557 -0.000027861 0.000094676 6 6 -0.000051224 0.000093974 -0.000105842 7 6 -0.000059668 0.000024374 -0.000225760 8 6 0.000169810 -0.000153504 0.000365555 9 6 -0.000221732 0.000081990 0.000322542 10 6 -0.000128569 -0.000247624 -0.000510269 11 8 0.000274873 0.000249609 0.000406412 12 6 -0.000405848 0.000020384 -0.000295056 13 1 0.000029275 0.000006431 0.000038088 14 1 0.000042425 -0.000003628 0.000001044 15 1 0.000046685 -0.000035075 0.000071752 16 8 0.000111970 0.000016765 -0.000045919 17 6 0.000206478 0.000040249 -0.000232350 18 6 -0.000193228 -0.000021258 0.000179570 19 6 0.000158311 0.000002465 -0.000114646 20 6 -0.000052635 -0.000067128 -0.000061980 21 6 -0.000023220 0.000033067 0.000072329 22 6 0.000013154 0.000046817 0.000054256 23 1 0.000001882 -0.000019065 -0.000029493 24 1 0.000010544 -0.000000642 -0.000024131 25 1 0.000008349 0.000005710 0.000002036 26 1 0.000000644 0.000000358 0.000007063 27 1 0.000035789 -0.000012029 -0.000014391 28 1 -0.000014177 -0.000002559 0.000048070 29 1 0.000004210 -0.000023560 0.000038041 30 6 -0.000001381 0.000074790 -0.000226224 31 6 0.000016445 -0.000032803 -0.000049238 32 6 -0.000047210 0.000000916 0.000013828 33 6 -0.000036068 0.000061919 -0.000034480 34 6 0.000136978 -0.000104042 -0.000009650 35 6 -0.000160339 -0.000077131 0.000086196 36 1 -0.000002001 0.000002799 -0.000004871 37 1 -0.000015585 0.000014167 0.000002492 38 1 -0.000006890 0.000005474 -0.000001774 39 1 -0.000010853 -0.000003492 0.000010310 40 1 -0.000002043 0.000023839 0.000023231 41 8 0.000117861 -0.000189092 0.000310970 42 1 -0.000005499 0.000015989 0.000005826 43 1 -0.000017211 -0.000000318 -0.000013757 44 1 0.000024230 0.000016543 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513095 RMS 0.000139281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616989 RMS 0.000105089 Search for a local minimum. Step number 29 out of a maximum of 228 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 19 20 21 22 23 24 25 26 27 28 29 DE= -2.05D-05 DEPred=-1.72D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 1.2316D+00 1.6378D-01 Trust test= 1.19D+00 RLast= 5.46D-02 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 -1 1 1 0 1 1 ITU= 0 0 0 -1 0 1 0 0 0 Eigenvalues --- 0.00335 0.00367 0.00370 0.00541 0.00615 Eigenvalues --- 0.00883 0.01276 0.01318 0.01340 0.01456 Eigenvalues --- 0.01554 0.01648 0.01722 0.01738 0.01762 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01769 0.01777 0.01801 0.01805 0.01835 Eigenvalues --- 0.01947 0.02136 0.02359 0.02523 0.02857 Eigenvalues --- 0.06307 0.07194 0.09872 0.09905 0.10354 Eigenvalues --- 0.10390 0.14644 0.15555 0.15940 0.15979 Eigenvalues --- 0.15990 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16016 0.16022 0.16049 Eigenvalues --- 0.16065 0.16229 0.16285 0.16382 0.18473 Eigenvalues --- 0.20142 0.21931 0.21993 0.22004 0.22028 Eigenvalues --- 0.22285 0.22672 0.22792 0.23445 0.23669 Eigenvalues --- 0.24224 0.24923 0.25038 0.25218 0.25740 Eigenvalues --- 0.25818 0.26571 0.27474 0.27655 0.28657 Eigenvalues --- 0.28877 0.31263 0.31959 0.32425 0.33838 Eigenvalues --- 0.34752 0.34772 0.34787 0.34807 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34815 0.34817 0.34819 0.34827 Eigenvalues --- 0.34828 0.34842 0.34892 0.36728 0.38232 Eigenvalues --- 0.38267 0.38457 0.38859 0.39498 0.40558 Eigenvalues --- 0.41220 0.41607 0.41659 0.41771 0.41781 Eigenvalues --- 0.41806 0.41843 0.41930 0.42313 0.43430 Eigenvalues --- 0.46347 0.50126 0.54582 0.71829 0.78660 Eigenvalues --- 0.89671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.80208088D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05878 0.21381 -0.22735 -0.21732 0.08283 RFO-DIIS coefs: 0.22037 -0.07327 -0.03904 -0.03261 0.01380 Iteration 1 RMS(Cart)= 0.00508266 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71706 0.00011 0.00033 -0.00008 0.00026 2.71732 R2 2.06028 0.00001 0.00004 -0.00002 0.00002 2.06030 R3 2.06556 -0.00001 -0.00001 -0.00001 -0.00002 2.06554 R4 2.06600 -0.00003 -0.00007 0.00000 -0.00007 2.06594 R5 2.56082 -0.00023 0.00036 -0.00065 -0.00029 2.56053 R6 2.84457 -0.00015 0.00058 -0.00043 0.00016 2.84473 R7 2.28457 0.00002 -0.00005 -0.00003 -0.00008 2.28449 R8 2.66419 -0.00016 0.00022 -0.00004 0.00018 2.66438 R9 2.66125 -0.00002 0.00032 -0.00016 0.00016 2.66141 R10 2.64882 -0.00013 0.00032 -0.00037 -0.00004 2.64878 R11 2.81375 -0.00003 -0.00039 0.00015 -0.00024 2.81351 R12 2.62462 0.00001 -0.00046 0.00023 -0.00023 2.62438 R13 2.05240 0.00002 -0.00001 0.00004 0.00004 2.05243 R14 2.64873 -0.00008 0.00029 -0.00036 -0.00007 2.64866 R15 2.05232 0.00005 0.00000 0.00006 0.00006 2.05238 R16 2.66445 0.00008 -0.00016 0.00018 0.00003 2.66448 R17 2.81474 -0.00023 -0.00058 -0.00006 -0.00064 2.81410 R18 2.84322 0.00019 0.00027 0.00020 0.00047 2.84369 R19 2.56077 -0.00032 -0.00012 -0.00068 -0.00079 2.55998 R20 2.28487 -0.00006 0.00013 -0.00010 0.00003 2.28490 R21 2.71596 0.00034 0.00035 0.00049 0.00085 2.71681 R22 2.06043 -0.00003 -0.00000 -0.00007 -0.00008 2.06036 R23 2.06569 -0.00003 -0.00000 -0.00008 -0.00009 2.06560 R24 2.06622 -0.00007 -0.00007 -0.00011 -0.00019 2.06603 R25 2.65125 0.00003 0.00012 0.00007 0.00019 2.65144 R26 2.65280 -0.00002 0.00031 -0.00018 0.00014 2.65294 R27 2.63562 -0.00014 0.00011 -0.00036 -0.00025 2.63537 R28 2.05345 0.00001 -0.00003 0.00003 -0.00000 2.05345 R29 2.63728 0.00005 0.00010 -0.00003 0.00007 2.63735 R30 2.05370 0.00001 -0.00001 0.00002 0.00001 2.05371 R31 2.63859 -0.00008 0.00010 -0.00024 -0.00015 2.63845 R32 2.05349 -0.00001 -0.00001 -0.00001 -0.00002 2.05346 R33 2.63381 -0.00001 0.00006 -0.00006 0.00001 2.63382 R34 2.05380 -0.00000 0.00003 -0.00003 0.00000 2.05380 R35 2.05383 0.00004 0.00011 -0.00010 0.00001 2.05384 R36 2.65165 -0.00003 0.00021 -0.00018 0.00003 2.65168 R37 2.65329 -0.00013 0.00032 -0.00040 -0.00008 2.65321 R38 2.63525 -0.00005 0.00003 -0.00012 -0.00010 2.63516 R39 2.05351 -0.00000 0.00005 -0.00004 0.00001 2.05352 R40 2.63743 0.00002 0.00009 -0.00007 0.00002 2.63746 R41 2.05373 -0.00000 0.00001 -0.00001 -0.00000 2.05372 R42 2.63852 -0.00008 0.00014 -0.00022 -0.00008 2.63845 R43 2.05347 -0.00001 0.00000 -0.00002 -0.00002 2.05345 R44 2.63369 0.00008 -0.00005 0.00007 0.00003 2.63372 R45 2.05377 0.00000 0.00000 0.00001 0.00001 2.05378 R46 2.05381 0.00000 0.00003 0.00000 0.00003 2.05384 A1 1.84128 -0.00002 0.00022 -0.00032 -0.00010 1.84119 A2 1.92748 0.00003 0.00004 -0.00006 -0.00002 1.92747 A3 1.92766 0.00001 0.00006 -0.00005 0.00001 1.92767 A4 1.93295 -0.00001 -0.00021 0.00015 -0.00006 1.93290 A5 1.93370 0.00000 -0.00007 0.00020 0.00013 1.93383 A6 1.90058 -0.00002 -0.00004 0.00007 0.00003 1.90061 A7 2.00611 0.00017 -0.00047 0.00058 0.00012 2.00623 A8 1.94386 0.00002 0.00022 -0.00015 0.00006 1.94392 A9 2.15887 0.00043 -0.00098 0.00111 0.00013 2.15900 A10 2.18037 -0.00045 0.00077 -0.00095 -0.00018 2.18019 A11 2.08381 -0.00062 0.00108 -0.00120 -0.00013 2.08368 A12 2.09232 0.00041 -0.00125 0.00102 -0.00024 2.09208 A13 2.10619 0.00020 0.00017 0.00017 0.00033 2.10652 A14 2.05756 -0.00002 -0.00028 -0.00002 -0.00030 2.05725 A15 2.14884 -0.00039 0.00044 -0.00042 0.00002 2.14886 A16 2.07586 0.00041 -0.00018 0.00047 0.00029 2.07615 A17 2.11895 -0.00008 0.00010 -0.00009 0.00001 2.11896 A18 2.07429 0.00007 -0.00015 0.00025 0.00009 2.07438 A19 2.08985 0.00001 0.00006 -0.00015 -0.00008 2.08977 A20 2.11813 0.00008 0.00015 0.00015 0.00031 2.11844 A21 2.08987 -0.00003 -0.00004 -0.00003 -0.00007 2.08980 A22 2.07512 -0.00006 -0.00012 -0.00012 -0.00024 2.07488 A23 2.05731 0.00002 -0.00003 -0.00007 -0.00010 2.05721 A24 2.07560 0.00013 -0.00040 0.00093 0.00053 2.07614 A25 2.14934 -0.00015 0.00043 -0.00084 -0.00040 2.14893 A26 2.10742 -0.00022 -0.00016 -0.00013 -0.00028 2.10714 A27 2.09590 -0.00027 -0.00064 -0.00051 -0.00114 2.09476 A28 2.07895 0.00048 0.00072 0.00064 0.00136 2.08032 A29 1.94469 0.00007 0.00086 -0.00014 0.00073 1.94541 A30 2.17895 -0.00008 -0.00075 -0.00024 -0.00099 2.17797 A31 2.15947 0.00001 -0.00012 0.00038 0.00026 2.15973 A32 2.00681 0.00008 0.00014 -0.00014 0.00001 2.00681 A33 1.84157 -0.00003 0.00031 -0.00056 -0.00024 1.84132 A34 1.92787 -0.00002 -0.00016 -0.00016 -0.00033 1.92755 A35 1.92849 -0.00008 -0.00012 -0.00029 -0.00041 1.92808 A36 1.93248 0.00003 0.00003 0.00023 0.00026 1.93274 A37 1.93323 0.00006 0.00003 0.00041 0.00044 1.93367 A38 1.90006 0.00004 -0.00009 0.00034 0.00025 1.90031 A39 2.09894 0.00012 0.00037 0.00025 0.00062 2.09956 A40 2.11324 -0.00008 -0.00038 0.00008 -0.00030 2.11294 A41 2.06980 -0.00004 -0.00001 -0.00032 -0.00033 2.06947 A42 2.10697 0.00000 -0.00005 0.00017 0.00012 2.10709 A43 2.08342 -0.00004 0.00022 -0.00031 -0.00009 2.08332 A44 2.09254 0.00003 -0.00017 0.00014 -0.00003 2.09251 A45 2.09742 0.00004 0.00010 0.00004 0.00014 2.09756 A46 2.08883 -0.00002 -0.00024 0.00011 -0.00013 2.08870 A47 2.09692 -0.00002 0.00014 -0.00015 -0.00001 2.09691 A48 2.08758 -0.00002 -0.00005 -0.00008 -0.00013 2.08744 A49 2.09804 0.00000 0.00019 -0.00012 0.00007 2.09812 A50 2.09757 0.00002 -0.00014 0.00020 0.00006 2.09763 A51 2.09836 -0.00002 0.00005 -0.00003 0.00002 2.09839 A52 2.09605 0.00003 -0.00008 0.00016 0.00008 2.09614 A53 2.08874 -0.00002 0.00002 -0.00013 -0.00011 2.08863 A54 2.10621 0.00004 -0.00003 0.00021 0.00018 2.10639 A55 2.08515 -0.00002 -0.00001 -0.00005 -0.00006 2.08509 A56 2.09168 -0.00002 0.00004 -0.00016 -0.00013 2.09155 A57 2.09989 -0.00000 0.00034 -0.00024 0.00010 2.09999 A58 2.11293 -0.00003 0.00015 -0.00013 0.00002 2.11295 A59 2.06914 0.00004 -0.00047 0.00036 -0.00011 2.06903 A60 2.10721 -0.00001 0.00027 -0.00019 0.00008 2.10729 A61 2.08323 -0.00001 0.00006 -0.00006 0.00000 2.08323 A62 2.09249 0.00002 -0.00034 0.00026 -0.00008 2.09241 A63 2.09763 -0.00000 0.00007 -0.00003 0.00003 2.09767 A64 2.08887 -0.00001 -0.00013 -0.00001 -0.00014 2.08873 A65 2.09667 0.00002 0.00006 0.00005 0.00011 2.09677 A66 2.08743 -0.00002 -0.00020 0.00009 -0.00011 2.08732 A67 2.09791 0.00001 0.00016 -0.00005 0.00010 2.09801 A68 2.09785 0.00000 0.00004 -0.00004 0.00000 2.09785 A69 2.09830 0.00001 0.00009 -0.00001 0.00008 2.09837 A70 2.09618 0.00002 -0.00007 0.00014 0.00007 2.09625 A71 2.08869 -0.00003 -0.00001 -0.00013 -0.00015 2.08854 A72 2.10663 -0.00003 0.00025 -0.00022 0.00003 2.10666 A73 2.08496 0.00002 -0.00013 0.00014 0.00001 2.08498 A74 2.09143 0.00001 -0.00012 0.00008 -0.00004 2.09139 D1 3.13981 -0.00000 -0.00063 -0.00034 -0.00096 3.13884 D2 -1.05396 -0.00001 -0.00072 -0.00038 -0.00110 -1.05506 D3 1.04941 -0.00000 -0.00070 -0.00036 -0.00106 1.04835 D4 -3.10646 -0.00000 -0.00124 0.00076 -0.00049 -3.10695 D5 0.04866 -0.00003 -0.00151 0.00013 -0.00137 0.04729 D6 -2.13178 -0.00006 -0.00216 -0.00035 -0.00252 -2.13430 D7 1.05416 -0.00007 -0.00157 -0.00008 -0.00166 1.05250 D8 0.99608 -0.00002 -0.00192 0.00030 -0.00162 0.99446 D9 -2.10117 -0.00004 -0.00133 0.00057 -0.00076 -2.10193 D10 -3.06825 -0.00003 0.00048 -0.00003 0.00045 -3.06781 D11 0.12034 -0.00006 0.00095 -0.00068 0.00028 0.12062 D12 0.02864 -0.00000 -0.00014 -0.00028 -0.00043 0.02820 D13 -3.06595 -0.00004 0.00033 -0.00093 -0.00060 -3.06655 D14 3.05204 -0.00003 -0.00182 -0.00013 -0.00194 3.05010 D15 -0.13587 -0.00002 -0.00312 -0.00023 -0.00335 -0.13921 D16 -0.04463 -0.00003 -0.00124 0.00018 -0.00106 -0.04569 D17 3.05065 -0.00001 -0.00254 0.00008 -0.00247 3.04818 D18 0.00430 0.00004 0.00111 0.00023 0.00134 0.00564 D19 -3.12264 -0.00001 0.00059 -0.00024 0.00035 -3.12230 D20 3.10091 0.00005 0.00068 0.00082 0.00150 3.10241 D21 -0.02603 0.00000 0.00015 0.00035 0.00050 -0.02553 D22 -2.30841 -0.00000 -0.00094 0.00010 -0.00083 -2.30924 D23 0.88695 -0.00004 -0.00133 0.00031 -0.00102 0.88593 D24 0.88066 -0.00003 -0.00046 -0.00053 -0.00099 0.87967 D25 -2.20717 -0.00006 -0.00085 -0.00033 -0.00117 -2.20834 D26 -0.02216 -0.00003 -0.00071 -0.00006 -0.00077 -0.02293 D27 3.10687 -0.00004 -0.00122 0.00013 -0.00109 3.10578 D28 3.10465 0.00002 -0.00018 0.00042 0.00024 3.10489 D29 -0.04950 0.00001 -0.00069 0.00061 -0.00008 -0.04958 D30 0.00656 -0.00001 -0.00068 -0.00006 -0.00073 0.00583 D31 3.10302 -0.00002 -0.00048 0.00051 0.00003 3.10305 D32 -3.12258 -0.00000 -0.00017 -0.00025 -0.00042 -3.12299 D33 -0.02612 -0.00002 0.00002 0.00032 0.00035 -0.02577 D34 0.02641 0.00003 0.00162 -0.00000 0.00162 0.02803 D35 -3.06931 0.00003 0.00297 0.00012 0.00308 -3.06623 D36 -3.06800 0.00004 0.00144 -0.00065 0.00080 -3.06720 D37 0.11946 0.00004 0.00279 -0.00053 0.00226 0.12172 D38 0.89065 -0.00005 -0.00546 -0.00032 -0.00578 0.88488 D39 -2.19742 -0.00004 -0.00509 -0.00042 -0.00551 -2.20293 D40 -2.29859 -0.00006 -0.00527 0.00031 -0.00496 -2.30355 D41 0.89652 -0.00004 -0.00490 0.00021 -0.00470 0.89182 D42 1.03215 0.00005 0.00816 0.00036 0.00851 1.04066 D43 -2.12235 0.00008 0.00859 0.00026 0.00885 -2.11349 D44 -2.15500 0.00006 0.00683 0.00025 0.00708 -2.14792 D45 0.97369 0.00008 0.00727 0.00015 0.00742 0.98111 D46 -3.10624 -0.00000 -0.00125 0.00035 -0.00090 -3.10714 D47 0.04809 -0.00003 -0.00168 0.00045 -0.00123 0.04686 D48 3.14040 -0.00001 -0.00123 -0.00023 -0.00146 3.13894 D49 -1.05357 0.00000 -0.00110 -0.00036 -0.00146 -1.05503 D50 1.04995 -0.00001 -0.00139 -0.00023 -0.00163 1.04832 D51 -3.09828 0.00000 0.00030 -0.00043 -0.00013 -3.09842 D52 0.06741 -0.00000 0.00050 -0.00045 0.00005 0.06746 D53 -0.00889 -0.00001 -0.00007 -0.00032 -0.00040 -0.00929 D54 -3.12638 -0.00002 0.00012 -0.00034 -0.00021 -3.12659 D55 3.09476 0.00001 -0.00004 0.00035 0.00031 3.09506 D56 -0.02784 -0.00000 0.00018 0.00030 0.00049 -0.02736 D57 0.00581 0.00001 0.00031 0.00023 0.00054 0.00635 D58 -3.11679 0.00000 0.00054 0.00019 0.00072 -3.11607 D59 0.00687 0.00000 -0.00013 0.00010 -0.00003 0.00683 D60 -3.12930 0.00000 -0.00002 0.00002 -0.00001 -3.12931 D61 3.12423 0.00000 -0.00032 0.00010 -0.00022 3.12401 D62 -0.01194 0.00000 -0.00022 0.00002 -0.00019 -0.01213 D63 -0.00158 0.00001 0.00010 0.00023 0.00033 -0.00125 D64 3.13957 0.00000 -0.00015 0.00022 0.00007 3.13964 D65 3.13456 0.00001 -0.00001 0.00031 0.00030 3.13486 D66 -0.00747 0.00000 -0.00026 0.00030 0.00005 -0.00743 D67 -0.00148 -0.00001 0.00014 -0.00032 -0.00019 -0.00167 D68 3.13201 0.00000 -0.00021 0.00003 -0.00019 3.13182 D69 3.14055 0.00000 0.00038 -0.00031 0.00007 3.14062 D70 -0.00914 0.00001 0.00003 0.00004 0.00007 -0.00907 D71 -0.00069 -0.00001 -0.00035 0.00009 -0.00025 -0.00094 D72 3.12184 0.00001 -0.00057 0.00014 -0.00044 3.12140 D73 -3.13421 -0.00001 0.00000 -0.00026 -0.00026 -3.13447 D74 -0.01168 0.00000 -0.00022 -0.00022 -0.00044 -0.01212 D75 -3.09820 -0.00003 -0.00038 -0.00006 -0.00044 -3.09864 D76 0.06824 -0.00004 -0.00025 -0.00030 -0.00055 0.06769 D77 -0.00904 0.00001 0.00002 -0.00028 -0.00026 -0.00929 D78 -3.12579 -0.00000 0.00015 -0.00052 -0.00036 -3.12615 D79 3.09482 0.00003 0.00043 0.00011 0.00055 3.09536 D80 -0.02734 0.00002 0.00073 -0.00040 0.00033 -0.02701 D81 0.00607 -0.00000 0.00002 0.00033 0.00036 0.00642 D82 -3.11609 -0.00001 0.00031 -0.00017 0.00014 -3.11595 D83 0.00681 -0.00001 -0.00002 0.00004 0.00002 0.00683 D84 -3.12922 -0.00001 -0.00023 0.00017 -0.00006 -3.12928 D85 3.12343 0.00001 -0.00014 0.00028 0.00013 3.12356 D86 -0.01260 0.00001 -0.00036 0.00040 0.00005 -0.01255 D87 -0.00143 0.00000 -0.00002 0.00015 0.00012 -0.00131 D88 3.13965 0.00000 -0.00008 0.00009 0.00001 3.13966 D89 3.13457 0.00000 0.00019 0.00002 0.00020 3.13478 D90 -0.00753 0.00000 0.00013 -0.00004 0.00009 -0.00744 D91 -0.00152 0.00000 0.00007 -0.00009 -0.00002 -0.00154 D92 3.13212 0.00000 0.00020 -0.00034 -0.00014 3.13198 D93 3.14059 0.00000 0.00012 -0.00004 0.00009 3.14067 D94 -0.00897 0.00000 0.00026 -0.00029 -0.00003 -0.00900 D95 -0.00086 -0.00000 -0.00007 -0.00015 -0.00022 -0.00108 D96 3.12123 0.00001 -0.00036 0.00036 -0.00000 3.12122 D97 -3.13453 0.00000 -0.00020 0.00009 -0.00011 -3.13464 D98 -0.01244 0.00001 -0.00049 0.00061 0.00011 -0.01233 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.019516 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy=-3.840126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563700 1.001869 0.154641 2 8 0 0.642124 1.001383 1.590444 3 6 0 1.202607 -0.107091 2.131837 4 6 0 1.200545 -0.044314 3.635890 5 6 0 2.421652 -0.141115 4.334050 6 6 0 2.375178 -0.169971 5.734658 7 6 0 1.168714 -0.112391 6.420073 8 6 0 -0.051696 0.004390 5.740759 9 6 0 -0.019701 0.054875 4.332046 10 6 0 -1.301636 0.278381 3.576295 11 8 0 -1.536459 -0.720744 2.692117 12 6 0 -2.722572 -0.560404 1.895668 13 1 0 -2.758532 -1.436001 1.246995 14 1 0 -3.608267 -0.515468 2.534668 15 1 0 -2.665391 0.357940 1.305184 16 8 0 -2.043218 1.219434 3.738895 17 6 0 -1.316487 0.011491 6.526790 18 6 0 -1.465058 0.877263 7.620868 19 6 0 -2.625239 0.855451 8.394405 20 6 0 -3.653507 -0.038387 8.091921 21 6 0 -3.514150 -0.909271 7.009548 22 6 0 -2.356222 -0.885282 6.234189 23 1 0 -2.246449 -1.578858 5.404650 24 1 0 -4.305968 -1.614896 6.772260 25 1 0 -4.556971 -0.057072 8.695412 26 1 0 -2.727018 1.541536 9.231073 27 1 0 -0.674312 1.586322 7.850520 28 1 0 1.161970 -0.170342 7.504579 29 1 0 3.307502 -0.225965 6.288958 30 6 0 3.747284 -0.154950 3.656431 31 6 0 4.709206 -1.116559 4.001411 32 6 0 5.971589 -1.106313 3.409110 33 6 0 6.296956 -0.129103 2.467239 34 6 0 5.350310 0.836907 2.120717 35 6 0 4.087398 0.824826 2.710053 36 1 0 3.361988 1.591128 2.449675 37 1 0 5.597835 1.607029 1.394902 38 1 0 7.281186 -0.119741 2.006814 39 1 0 6.699519 -1.866230 3.680665 40 1 0 4.455303 -1.889618 4.721672 41 8 0 1.655793 -1.017275 1.477909 42 1 0 0.092549 1.948522 -0.110955 43 1 0 1.563133 0.930794 -0.282181 44 1 0 -0.036529 0.157821 -0.195353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437943 0.000000 3 C 2.355270 1.354977 0.000000 4 C 3.690415 2.364142 1.505365 0.000000 5 C 4.714430 3.464013 2.517334 1.409928 0.000000 6 C 5.982578 4.642203 3.789353 2.408397 1.401676 7 C 6.392437 4.984286 4.288374 2.785197 2.433551 8 C 5.707748 4.324406 3.822306 2.449684 2.849114 9 C 4.322946 2.974940 2.522140 1.408358 2.449208 10 C 3.963663 2.871330 2.916553 2.523607 3.822700 11 O 3.717101 2.987579 2.862336 2.973122 4.324182 12 C 4.033789 3.722032 3.958321 4.322681 5.708288 13 H 4.263059 4.198007 4.270781 4.828862 6.167734 14 H 5.037077 4.610664 4.844951 4.955739 6.303795 15 H 3.487897 3.381576 3.982590 4.532049 5.941472 16 O 4.437368 3.445933 3.857161 3.482768 4.705355 17 C 6.717159 5.402180 5.067101 3.833518 4.336482 18 C 7.737954 6.389181 6.181817 4.882089 5.191029 19 C 8.836542 7.549228 7.402611 6.171682 6.553680 20 C 9.048059 7.861473 7.688249 6.589238 7.144207 21 C 8.201894 7.091678 6.832522 5.861575 6.556073 22 C 7.003441 5.840715 5.486360 4.484304 5.195420 23 H 6.489967 5.435960 4.977288 4.167146 5.000445 24 H 8.622877 7.627566 7.358765 6.528800 7.306009 25 H 10.014359 8.867440 8.732455 7.664719 8.229807 26 H 9.669626 8.367920 8.280041 7.017602 7.302119 27 H 7.816701 6.423683 6.252505 4.892562 4.993455 28 H 7.466832 6.051460 5.373268 3.870933 3.411731 29 H 6.831243 5.539554 4.661156 3.392792 2.147929 30 C 4.871957 3.904795 2.966826 2.549223 1.488845 31 C 6.039089 5.180694 4.100069 3.687006 2.508992 32 C 6.654417 6.012747 5.037168 4.893070 3.793307 33 C 6.284698 5.833000 5.105426 5.229373 4.301525 34 C 5.177288 4.740808 4.253786 4.504759 3.799001 35 C 4.356366 3.626928 3.086231 3.153807 2.518952 36 H 3.666718 2.912685 2.765482 2.958650 2.726860 37 H 5.219864 4.996410 4.774862 5.204336 4.667198 38 H 7.057844 6.745918 6.079877 6.295535 5.388094 39 H 7.635909 7.020275 5.975741 5.793108 4.658657 40 H 6.660559 5.718637 4.523791 3.895834 2.709844 41 O 2.649650 2.261674 1.208898 2.410558 3.084110 42 H 1.090264 2.023330 3.238501 4.386103 5.435933 43 H 1.093038 2.088053 2.652295 4.053837 4.816184 44 H 1.093246 2.088358 2.649801 4.031084 5.162122 6 7 8 9 10 6 C 0.000000 7 C 1.388765 0.000000 8 C 2.433137 1.401608 0.000000 9 C 2.784479 2.408353 1.409980 0.000000 10 C 4.287017 3.787137 2.514423 1.504816 0.000000 11 O 4.986112 4.646042 3.467644 2.364636 1.354682 12 C 6.393539 5.984402 4.715644 3.690531 2.355234 13 H 6.935195 6.628420 5.440184 4.386507 3.238409 14 H 6.794182 6.170769 4.816479 4.053845 2.652495 15 H 6.730993 6.409654 5.160497 4.031553 2.650303 16 O 5.043386 4.390784 3.074077 2.408869 1.209117 17 C 3.780052 2.490574 1.489158 2.549595 2.962578 18 C 4.404760 3.059098 2.508847 3.685340 4.091936 19 C 5.755859 4.385063 3.793319 4.892086 5.029823 20 C 6.474492 5.104347 4.301492 5.229713 5.101227 21 C 6.070922 4.786618 3.799104 4.506636 4.253583 22 C 4.811170 3.613459 2.519094 3.156165 3.087178 23 H 4.842862 3.852914 2.727011 2.962763 2.772163 24 H 6.913910 5.688032 4.667432 5.207194 4.777521 25 H 7.538800 6.161468 5.388066 6.295897 6.075780 26 H 6.417677 5.080740 4.658590 5.791389 5.966891 27 H 4.106194 2.885922 2.709474 3.892751 4.513673 28 H 2.145809 1.086074 2.148157 3.392939 4.658553 29 H 1.086100 2.145812 3.411422 3.870228 5.371877 30 C 2.490367 3.780020 4.336134 3.832839 5.068115 31 C 3.057426 4.403789 5.191150 4.883046 6.185208 32 C 4.383957 5.755118 6.553640 6.172173 7.405750 33 C 5.104708 6.474879 7.144168 6.588742 7.689906 34 C 4.788087 6.072180 6.555872 5.859912 6.832206 35 C 3.615183 4.812623 5.195227 4.482404 5.485496 36 H 3.855693 4.845254 5.000220 4.164038 4.974129 37 H 5.690054 6.915624 7.305622 6.526309 7.357070 38 H 6.161838 7.539179 8.229757 7.664212 8.734220 39 H 5.078986 6.416394 7.302199 7.018751 8.284246 40 H 2.882750 4.104239 4.993881 4.894745 6.257352 41 O 4.399471 5.047876 4.704381 3.478920 3.850757 42 H 6.623413 6.932519 6.167902 4.831020 4.281231 43 H 6.170369 6.794411 6.304102 4.956177 4.849782 44 H 6.410055 6.729746 5.938113 4.528600 3.979995 11 12 13 14 15 11 O 0.000000 12 C 1.437674 0.000000 13 H 2.023224 1.090294 0.000000 14 H 2.087897 1.093067 1.796533 0.000000 15 H 2.088452 1.093296 1.797300 1.778620 0.000000 16 O 2.262043 2.650817 3.711142 2.628579 2.655602 17 C 3.910149 4.873544 5.661357 4.633247 5.404141 18 C 5.181825 6.035408 6.902936 5.692317 6.449679 19 C 6.015473 6.651895 7.506930 6.097727 7.106770 20 C 5.839982 6.287503 7.043246 5.577877 6.869734 21 C 4.752580 5.186529 5.835703 4.493161 5.904743 22 C 3.639418 4.366065 5.033612 3.923115 5.092767 23 H 2.932282 3.684684 4.191507 3.349946 4.553276 24 H 5.011712 5.234525 5.740655 4.433138 6.039247 25 H 6.753037 7.060800 7.785548 6.250195 7.639750 26 H 7.020918 7.630618 8.521281 7.060432 8.014013 27 H 5.716203 6.653125 7.555459 6.425255 6.950881 28 H 5.544750 6.833864 7.491968 6.897411 7.304812 29 H 6.053597 7.468243 7.980123 7.874412 7.800924 30 C 5.400737 6.717419 7.054935 7.449325 6.849367 31 C 6.393688 7.744339 7.965925 8.467171 7.989272 32 C 7.552054 8.841774 8.999914 9.637810 9.009327 33 C 7.858944 9.047906 9.230322 9.912985 9.050484 34 C 7.083810 8.196009 8.466571 9.069530 8.071306 35 C 5.832398 6.996984 7.356537 7.813476 6.913162 36 H 5.422020 6.477490 6.933304 7.282130 6.257788 37 H 7.615736 8.612648 8.894424 9.516111 8.357582 38 H 8.864632 10.014075 10.154102 10.909418 9.982728 39 H 8.373810 9.678182 9.775612 10.458887 9.914202 40 H 6.433240 7.827835 8.019886 8.467138 8.211468 41 O 3.428221 4.421915 4.440148 5.392483 4.538026 42 H 4.199507 4.271552 4.629005 5.173646 3.484485 43 H 4.602336 5.033286 5.159156 6.063802 4.552835 44 H 3.370333 3.478943 3.468420 4.545728 3.033575 16 17 18 19 20 16 O 0.000000 17 C 3.124039 0.000000 18 C 3.939678 1.403083 0.000000 19 C 4.705848 2.431684 1.394580 0.000000 20 C 4.808739 2.813145 2.418597 1.395628 0.000000 21 C 4.170395 2.431168 2.786430 2.412930 1.396205 22 C 3.279374 1.403875 2.413217 2.787302 2.418955 23 H 3.262894 2.157136 3.399224 3.874013 3.402101 24 H 4.728083 3.412094 3.873211 3.399826 2.156987 25 H 5.702235 3.899790 3.404049 2.157520 1.086646 26 H 5.543947 3.412299 2.150944 1.086777 2.156897 27 H 4.349020 2.155167 1.086639 2.153160 3.401993 28 H 5.136641 2.670559 2.830597 4.023306 4.852958 29 H 6.101001 4.636187 5.076262 6.387471 7.193157 30 C 5.951945 5.823095 6.629535 8.004896 8.628955 31 C 7.149896 6.630159 7.429490 8.773898 9.371749 32 C 8.351945 8.005339 8.773665 10.129517 10.756935 33 C 8.543663 8.629267 9.371315 10.756682 11.430529 34 C 7.578198 8.033740 8.757998 10.147358 10.839286 35 C 6.228859 6.665655 7.412734 8.796152 9.467378 36 H 5.569246 6.403612 7.109938 8.469233 9.149176 37 H 8.001889 8.757274 9.443499 10.824825 11.538838 38 H 9.577996 9.714287 10.440709 11.827492 12.514098 39 H 9.271471 8.711063 9.471656 10.797129 11.401111 40 H 7.270684 6.339261 7.149241 8.435547 8.974321 41 O 4.878279 5.948445 7.145973 8.346990 8.537683 42 H 4.462558 7.056708 7.959575 8.995684 9.234063 43 H 5.409079 7.449793 8.463510 9.634899 9.913538 44 H 4.542261 6.844480 7.978195 8.998447 9.044331 21 22 23 24 25 21 C 0.000000 22 C 1.393755 0.000000 23 H 2.152002 1.086846 0.000000 24 H 1.086825 2.150202 2.472504 0.000000 25 H 2.157744 3.403946 4.299240 2.487636 0.000000 26 H 3.400177 3.874048 4.960778 4.301384 2.488213 27 H 3.872970 3.398555 4.297937 4.959775 4.299957 28 H 4.759954 3.808242 4.243930 5.702752 5.842705 29 H 6.893555 5.702234 5.784349 7.754202 8.226146 30 C 8.033730 6.665659 6.403797 8.757551 9.713988 31 C 8.758735 7.413438 7.110832 9.444538 10.441177 32 C 10.147966 8.796725 8.470043 10.825785 11.827784 33 C 10.839698 9.467799 9.149861 11.539619 12.514115 34 C 10.272705 8.903776 8.621536 10.995086 11.923927 35 C 8.903723 7.540838 7.290827 9.638587 10.551179 36 H 8.621236 7.290616 7.087683 9.368078 10.219379 37 H 10.994739 9.638326 9.368070 11.721011 12.616923 38 H 11.924344 10.551606 10.220085 12.617730 13.597177 39 H 10.785002 9.459873 9.115100 11.434241 12.455092 40 H 8.349110 7.049346 6.743628 9.002237 10.018479 41 O 7.572252 6.223816 5.564365 7.995617 9.571456 42 H 8.478020 7.368024 6.952353 8.911990 10.158374 43 H 9.073806 7.818092 7.290495 9.523237 10.910029 44 H 8.071130 6.914337 6.265766 8.361715 9.976286 26 27 28 29 30 26 H 0.000000 27 H 2.474173 0.000000 28 H 4.586451 2.564659 0.000000 29 H 6.942300 4.645181 2.466604 0.000000 30 C 8.710412 6.338211 4.635982 2.669954 0.000000 31 C 9.471655 7.148669 5.074484 2.826800 1.403209 32 C 10.796857 8.434714 6.386027 4.020683 2.431829 33 C 11.400553 8.973348 7.193371 4.853016 2.813481 34 C 10.784103 8.347954 6.895122 4.762037 2.431438 35 C 9.459050 7.048273 5.704030 3.810638 1.404019 36 H 9.114044 6.742467 5.787478 4.247928 2.157197 37 H 11.432980 9.000847 7.756552 5.705898 3.412275 38 H 12.454473 10.017459 8.226347 5.842791 3.900120 39 H 11.457726 9.147742 6.939942 4.582515 3.412442 40 H 9.148402 6.941527 4.641823 2.557650 2.155250 41 O 9.266504 7.267618 6.105891 5.147865 3.140684 42 H 9.766733 8.006520 7.976817 7.484865 5.654633 43 H 10.453727 8.460302 7.874456 6.896433 4.632712 44 H 9.900045 8.196551 7.799553 7.305897 5.408447 31 32 33 34 35 31 C 0.000000 32 C 1.394466 0.000000 33 C 2.418617 1.395681 0.000000 34 C 2.786405 2.412892 1.396206 0.000000 35 C 2.413136 2.787141 2.418902 1.393704 0.000000 36 H 3.399183 3.873851 3.401991 2.151857 1.086847 37 H 3.873175 3.399846 2.157042 1.086814 2.150089 38 H 3.403990 2.157499 1.086640 2.157876 3.403973 39 H 2.150868 1.086783 2.156866 3.400111 3.873893 40 H 1.086675 2.153023 3.401995 3.872976 3.398554 41 O 3.962481 4.729013 4.827839 4.183379 3.290018 42 H 6.900709 7.502399 7.032658 5.818943 5.017928 43 H 5.695489 6.099994 5.576000 4.486140 3.916199 44 H 6.462110 7.119527 6.876391 5.902827 5.088521 36 37 38 39 40 36 H 0.000000 37 H 2.472208 0.000000 38 H 4.299222 2.487939 0.000000 39 H 4.960622 4.301390 2.488039 0.000000 40 H 4.298011 4.959770 4.299829 2.474014 0.000000 41 O 3.264843 4.736408 5.721045 5.568845 4.372670 42 H 4.168187 5.717726 7.774262 8.519435 7.557726 43 H 3.336908 4.421394 6.248140 7.064698 6.431013 44 H 4.538772 6.031183 7.646929 8.030855 6.967474 41 42 43 44 41 O 0.000000 42 H 3.710010 0.000000 43 H 2.627067 1.796581 0.000000 44 H 2.654168 1.797330 1.778748 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851940 3.545200 -0.805098 2 8 0 -1.213464 2.258821 -0.877609 3 6 0 -1.446276 1.444770 0.180257 4 6 0 -0.703495 0.142480 0.044455 5 6 0 -1.423699 -1.069540 0.058984 6 6 0 -0.694128 -2.265788 0.021420 7 6 0 0.693961 -2.265846 -0.021906 8 6 0 1.423040 -1.069312 -0.057321 9 6 0 0.702306 0.142422 -0.040378 10 6 0 1.448416 1.442173 -0.176165 11 8 0 1.207266 2.264148 0.873296 12 6 0 1.849287 3.548343 0.798760 13 1 0 1.552244 4.075675 1.705638 14 1 0 2.935198 3.430424 0.757682 15 1 0 1.518353 4.090193 -0.091283 16 8 0 2.183653 1.722918 -1.094082 17 6 0 2.910900 -1.131308 -0.052868 18 6 0 3.587700 -1.955789 -0.964359 19 6 0 4.978057 -2.060051 -0.934562 20 6 0 5.714940 -1.347736 0.012744 21 6 0 5.051871 -0.529222 0.929130 22 6 0 3.662599 -0.422136 0.897338 23 1 0 3.151563 0.202110 1.625618 24 1 0 5.616983 0.022016 1.676107 25 1 0 6.798182 -1.430004 0.037589 26 1 0 5.485567 -2.694878 -1.656028 27 1 0 3.019797 -2.499653 -1.714349 28 1 0 1.233056 -3.208663 -0.016606 29 1 0 -1.233364 -3.208538 0.013600 30 6 0 -2.911222 -1.132039 0.053579 31 6 0 -3.588610 -1.963327 0.958621 32 6 0 -4.978836 -2.067449 0.927518 33 6 0 -5.715556 -1.348186 -0.014729 34 6 0 -5.052176 -0.522784 -0.924691 35 6 0 -3.662969 -0.415938 -0.891591 36 1 0 -3.151815 0.213688 -1.615144 37 1 0 -5.616932 0.034115 -1.667711 38 1 0 -6.798771 -1.430470 -0.040416 39 1 0 -5.486615 -2.707631 1.644055 40 1 0 -3.021068 -2.512450 1.705094 41 8 0 -2.172017 1.734480 1.102647 42 1 0 -1.562801 4.065721 -1.718407 43 1 0 -2.937602 3.429974 -0.752254 44 1 0 -1.510496 4.091817 0.077972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3671049 0.1363569 0.1075366 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.7409680241 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.44D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000066 0.000185 Ang= -0.02 deg. 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) = -1150.09570054 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034675 0.000034613 -0.000036401 2 8 0.000050279 -0.000146011 0.000154414 3 6 0.000085575 0.000492877 -0.000172378 4 6 -0.000273605 -0.000136462 -0.000024075 5 6 0.000037516 -0.000023066 0.000117969 6 6 0.000051080 0.000026098 -0.000131853 7 6 -0.000126027 -0.000004286 -0.000097850 8 6 0.000158510 -0.000023107 0.000217884 9 6 -0.000002608 0.000044883 0.000125403 10 6 -0.000148511 -0.000044419 -0.000165170 11 8 0.000151703 0.000064119 0.000185134 12 6 -0.000180791 0.000014904 -0.000141924 13 1 0.000016546 0.000005156 0.000020489 14 1 0.000017746 -0.000002025 0.000001248 15 1 0.000024261 -0.000016712 0.000029049 16 8 0.000049435 -0.000010338 -0.000022853 17 6 0.000043941 -0.000039598 -0.000133418 18 6 -0.000099620 -0.000008853 0.000074689 19 6 0.000093356 0.000020750 -0.000052744 20 6 -0.000028802 -0.000053202 -0.000034303 21 6 -0.000031303 0.000013844 0.000035854 22 6 0.000026422 0.000050372 0.000012465 23 1 -0.000004738 -0.000004747 -0.000018653 24 1 0.000009133 -0.000002834 -0.000014366 25 1 0.000004765 0.000011713 0.000007337 26 1 -0.000008269 -0.000000453 0.000004369 27 1 0.000028334 -0.000003187 -0.000010777 28 1 0.000001307 0.000000368 0.000029448 29 1 -0.000002046 -0.000015309 0.000027246 30 6 0.000043998 0.000086672 -0.000227681 31 6 -0.000023065 -0.000040032 -0.000015967 32 6 -0.000014055 0.000000247 0.000011029 33 6 -0.000039361 0.000046003 -0.000016757 34 6 0.000107406 -0.000052964 -0.000015255 35 6 -0.000147234 -0.000069386 0.000047322 36 1 0.000007735 -0.000000254 -0.000000319 37 1 -0.000005839 0.000008408 0.000000927 38 1 -0.000000787 -0.000000828 -0.000002661 39 1 -0.000001698 -0.000001156 -0.000000537 40 1 -0.000009529 0.000020185 0.000012602 41 8 0.000170352 -0.000245229 0.000224063 42 1 -0.000002398 0.000003572 0.000007323 43 1 -0.000006671 -0.000006448 -0.000005135 44 1 0.000012228 0.000006123 -0.000005186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492877 RMS 0.000089824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565689 RMS 0.000083183 Search for a local minimum. Step number 30 out of a maximum of 228 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 19 20 21 22 23 24 25 26 27 28 29 30 DE= -5.13D-06 DEPred=-3.84D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.2316D+00 6.4292D-02 Trust test= 1.34D+00 RLast= 2.14D-02 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 -1 1 1 0 1 ITU= 1 0 0 0 -1 0 1 0 0 0 Eigenvalues --- 0.00331 0.00367 0.00370 0.00543 0.00602 Eigenvalues --- 0.00884 0.01286 0.01315 0.01342 0.01476 Eigenvalues --- 0.01568 0.01648 0.01713 0.01743 0.01761 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01768 Eigenvalues --- 0.01770 0.01783 0.01802 0.01804 0.01828 Eigenvalues --- 0.01923 0.02166 0.02314 0.02595 0.02824 Eigenvalues --- 0.06311 0.07200 0.09876 0.09907 0.10357 Eigenvalues --- 0.10393 0.14618 0.15369 0.15946 0.15958 Eigenvalues --- 0.15985 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16020 0.16049 Eigenvalues --- 0.16068 0.16227 0.16293 0.16387 0.18324 Eigenvalues --- 0.19250 0.21024 0.21989 0.21998 0.22016 Eigenvalues --- 0.22144 0.22585 0.22704 0.23504 0.23655 Eigenvalues --- 0.24199 0.24823 0.25024 0.25181 0.25710 Eigenvalues --- 0.25919 0.26483 0.27418 0.27892 0.28665 Eigenvalues --- 0.28728 0.31451 0.32221 0.32543 0.32852 Eigenvalues --- 0.34635 0.34774 0.34786 0.34808 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34819 0.34828 Eigenvalues --- 0.34834 0.34854 0.34892 0.35279 0.38190 Eigenvalues --- 0.38257 0.38397 0.38680 0.39677 0.40707 Eigenvalues --- 0.41120 0.41609 0.41704 0.41741 0.41785 Eigenvalues --- 0.41813 0.41862 0.41939 0.41959 0.43927 Eigenvalues --- 0.45574 0.49248 0.53898 0.70174 0.76997 Eigenvalues --- 0.90441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.68897126D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60670 -0.46740 -0.27037 0.08686 0.02990 RFO-DIIS coefs: 0.05471 -0.08245 0.01134 0.00288 0.02783 Iteration 1 RMS(Cart)= 0.00355406 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71732 0.00004 0.00010 0.00014 0.00024 2.71756 R2 2.06030 0.00000 0.00002 -0.00002 -0.00000 2.06030 R3 2.06554 -0.00000 -0.00002 0.00001 -0.00001 2.06553 R4 2.06594 -0.00001 -0.00004 -0.00001 -0.00005 2.06588 R5 2.56053 -0.00014 -0.00035 -0.00025 -0.00059 2.55994 R6 2.84473 -0.00017 -0.00011 -0.00005 -0.00016 2.84457 R7 2.28449 0.00013 -0.00003 0.00011 0.00008 2.28456 R8 2.66438 -0.00018 0.00014 0.00004 0.00018 2.66456 R9 2.66141 -0.00007 0.00018 -0.00025 -0.00007 2.66134 R10 2.64878 -0.00010 -0.00018 -0.00010 -0.00028 2.64850 R11 2.81351 0.00002 -0.00001 0.00009 0.00008 2.81359 R12 2.62438 0.00010 -0.00011 0.00017 0.00006 2.62444 R13 2.05243 0.00001 0.00005 -0.00000 0.00004 2.05248 R14 2.64866 -0.00005 -0.00015 -0.00011 -0.00025 2.64840 R15 2.05238 0.00003 0.00006 0.00003 0.00009 2.05247 R16 2.66448 0.00001 0.00007 0.00006 0.00013 2.66461 R17 2.81410 -0.00010 -0.00039 -0.00006 -0.00045 2.81365 R18 2.84369 0.00011 0.00047 0.00005 0.00052 2.84421 R19 2.55998 -0.00011 -0.00062 -0.00004 -0.00066 2.55932 R20 2.28490 -0.00004 -0.00002 -0.00003 -0.00004 2.28486 R21 2.71681 0.00015 0.00057 0.00028 0.00085 2.71766 R22 2.06036 -0.00002 -0.00008 -0.00001 -0.00009 2.06027 R23 2.06560 -0.00001 -0.00005 -0.00003 -0.00009 2.06551 R24 2.06603 -0.00003 -0.00013 -0.00004 -0.00017 2.06586 R25 2.65144 0.00000 0.00016 -0.00000 0.00016 2.65160 R26 2.65294 -0.00003 0.00004 -0.00000 0.00004 2.65298 R27 2.63537 -0.00007 -0.00026 -0.00002 -0.00028 2.63509 R28 2.05345 0.00002 -0.00001 0.00004 0.00004 2.05349 R29 2.63735 0.00004 0.00001 0.00011 0.00013 2.63748 R30 2.05371 0.00000 0.00002 -0.00000 0.00001 2.05372 R31 2.63845 -0.00003 -0.00015 -0.00001 -0.00016 2.63829 R32 2.05346 -0.00000 -0.00001 0.00000 -0.00001 2.05345 R33 2.63382 0.00001 0.00001 0.00006 0.00007 2.63388 R34 2.05380 -0.00000 -0.00001 0.00001 -0.00000 2.05380 R35 2.05384 0.00002 -0.00004 0.00003 -0.00001 2.05383 R36 2.65168 -0.00003 -0.00010 0.00005 -0.00005 2.65163 R37 2.65321 -0.00009 -0.00018 -0.00003 -0.00021 2.65300 R38 2.63516 -0.00001 -0.00010 0.00004 -0.00006 2.63510 R39 2.05352 -0.00000 0.00001 -0.00002 -0.00001 2.05351 R40 2.63746 0.00002 0.00001 0.00003 0.00005 2.63750 R41 2.05372 -0.00000 -0.00000 0.00000 -0.00000 2.05372 R42 2.63845 -0.00005 -0.00011 -0.00002 -0.00014 2.63831 R43 2.05345 0.00000 -0.00002 0.00002 -0.00000 2.05345 R44 2.63372 0.00007 0.00004 0.00009 0.00013 2.63385 R45 2.05378 0.00000 0.00001 0.00000 0.00002 2.05380 R46 2.05384 -0.00001 0.00002 -0.00002 -0.00000 2.05384 A1 1.84119 -0.00001 -0.00018 0.00009 -0.00009 1.84109 A2 1.92747 0.00001 -0.00005 0.00004 -0.00001 1.92746 A3 1.92767 0.00001 -0.00000 -0.00001 -0.00001 1.92767 A4 1.93290 0.00000 0.00004 -0.00003 0.00001 1.93290 A5 1.93383 0.00000 0.00014 -0.00003 0.00012 1.93394 A6 1.90061 -0.00001 0.00004 -0.00006 -0.00001 1.90060 A7 2.00623 0.00015 0.00026 0.00011 0.00036 2.00659 A8 1.94392 0.00006 -0.00001 0.00043 0.00042 1.94434 A9 2.15900 0.00037 0.00040 0.00031 0.00071 2.15971 A10 2.18019 -0.00043 -0.00038 -0.00075 -0.00113 2.17906 A11 2.08368 -0.00057 -0.00040 -0.00078 -0.00117 2.08251 A12 2.09208 0.00044 0.00014 0.00068 0.00083 2.09291 A13 2.10652 0.00013 0.00021 0.00010 0.00032 2.10685 A14 2.05725 0.00003 -0.00018 0.00005 -0.00014 2.05711 A15 2.14886 -0.00037 0.00011 -0.00054 -0.00042 2.14844 A16 2.07615 0.00035 0.00009 0.00049 0.00058 2.07673 A17 2.11896 -0.00008 0.00001 -0.00016 -0.00015 2.11881 A18 2.07438 0.00007 0.00006 0.00024 0.00030 2.07469 A19 2.08977 0.00002 -0.00006 -0.00008 -0.00014 2.08962 A20 2.11844 0.00002 0.00023 0.00005 0.00027 2.11871 A21 2.08980 -0.00001 -0.00007 -0.00008 -0.00014 2.08965 A22 2.07488 -0.00001 -0.00017 0.00003 -0.00013 2.07475 A23 2.05721 0.00002 -0.00006 0.00005 -0.00001 2.05720 A24 2.07614 0.00016 0.00053 0.00020 0.00073 2.07687 A25 2.14893 -0.00018 -0.00049 -0.00024 -0.00072 2.14821 A26 2.10714 -0.00012 -0.00023 -0.00011 -0.00035 2.10679 A27 2.09476 -0.00005 -0.00061 -0.00033 -0.00095 2.09381 A28 2.08032 0.00017 0.00084 0.00047 0.00130 2.08162 A29 1.94541 -0.00006 0.00047 -0.00014 0.00033 1.94574 A30 2.17797 0.00002 -0.00069 0.00017 -0.00053 2.17744 A31 2.15973 0.00004 0.00022 -0.00002 0.00021 2.15994 A32 2.00681 0.00005 -0.00014 0.00008 -0.00006 2.00675 A33 1.84132 -0.00002 -0.00039 0.00011 -0.00028 1.84104 A34 1.92755 -0.00001 -0.00017 -0.00010 -0.00027 1.92728 A35 1.92808 -0.00004 -0.00034 -0.00015 -0.00049 1.92759 A36 1.93274 0.00002 0.00023 0.00004 0.00027 1.93301 A37 1.93367 0.00003 0.00037 0.00005 0.00042 1.93410 A38 1.90031 0.00002 0.00028 0.00004 0.00032 1.90063 A39 2.09956 0.00003 0.00045 -0.00011 0.00034 2.09990 A40 2.11294 -0.00003 -0.00013 0.00011 -0.00002 2.11292 A41 2.06947 -0.00001 -0.00030 0.00001 -0.00029 2.06918 A42 2.10709 0.00000 0.00013 0.00000 0.00013 2.10722 A43 2.08332 -0.00003 -0.00013 -0.00006 -0.00019 2.08313 A44 2.09251 0.00002 0.00000 0.00006 0.00006 2.09258 A45 2.09756 0.00001 0.00010 0.00000 0.00010 2.09766 A46 2.08870 0.00000 -0.00005 0.00004 -0.00001 2.08869 A47 2.09691 -0.00001 -0.00005 -0.00005 -0.00010 2.09682 A48 2.08744 -0.00001 -0.00010 -0.00001 -0.00011 2.08733 A49 2.09812 -0.00001 0.00001 -0.00007 -0.00006 2.09805 A50 2.09763 0.00002 0.00008 0.00008 0.00017 2.09780 A51 2.09839 -0.00002 0.00001 -0.00002 -0.00001 2.09837 A52 2.09614 0.00003 0.00008 0.00009 0.00017 2.09631 A53 2.08863 -0.00001 -0.00009 -0.00007 -0.00016 2.08847 A54 2.10639 0.00002 0.00016 0.00001 0.00018 2.10656 A55 2.08509 -0.00001 -0.00006 0.00009 0.00003 2.08512 A56 2.09155 -0.00001 -0.00011 -0.00010 -0.00021 2.09134 A57 2.09999 -0.00003 -0.00004 -0.00011 -0.00016 2.09984 A58 2.11295 -0.00001 -0.00002 0.00008 0.00006 2.11301 A59 2.06903 0.00005 0.00006 0.00006 0.00012 2.06915 A60 2.10729 -0.00002 -0.00001 -0.00004 -0.00005 2.10724 A61 2.08323 -0.00001 -0.00003 -0.00005 -0.00008 2.08315 A62 2.09241 0.00003 0.00004 0.00009 0.00013 2.09254 A63 2.09767 -0.00000 0.00002 -0.00002 -0.00000 2.09767 A64 2.08873 0.00000 -0.00011 0.00007 -0.00004 2.08869 A65 2.09677 0.00000 0.00010 -0.00005 0.00005 2.09682 A66 2.08732 0.00000 -0.00005 0.00004 -0.00001 2.08731 A67 2.09801 -0.00000 0.00007 -0.00004 0.00002 2.09804 A68 2.09785 -0.00000 -0.00002 0.00000 -0.00001 2.09784 A69 2.09837 -0.00000 0.00003 -0.00001 0.00002 2.09839 A70 2.09625 0.00001 0.00009 0.00001 0.00010 2.09634 A71 2.08854 -0.00001 -0.00012 0.00000 -0.00012 2.08842 A72 2.10666 -0.00002 -0.00004 -0.00004 -0.00008 2.10658 A73 2.08498 0.00002 0.00005 0.00006 0.00011 2.08509 A74 2.09139 0.00001 -0.00000 -0.00003 -0.00003 2.09136 D1 3.13884 -0.00000 -0.00080 0.00021 -0.00059 3.13825 D2 -1.05506 0.00000 -0.00089 0.00025 -0.00064 -1.05571 D3 1.04835 -0.00000 -0.00087 0.00019 -0.00067 1.04767 D4 -3.10695 0.00001 -0.00002 0.00035 0.00034 -3.10661 D5 0.04729 0.00001 -0.00094 0.00062 -0.00033 0.04697 D6 -2.13430 -0.00004 -0.00317 -0.00005 -0.00322 -2.13752 D7 1.05250 -0.00004 -0.00243 -0.00026 -0.00270 1.04980 D8 0.99446 -0.00003 -0.00222 -0.00031 -0.00253 0.99193 D9 -2.10193 -0.00003 -0.00148 -0.00052 -0.00201 -2.10394 D10 -3.06781 -0.00001 0.00067 0.00010 0.00077 -3.06704 D11 0.12062 -0.00004 0.00009 0.00014 0.00023 0.12085 D12 0.02820 0.00000 -0.00008 0.00033 0.00025 0.02845 D13 -3.06655 -0.00003 -0.00065 0.00036 -0.00029 -3.06684 D14 3.05010 -0.00003 -0.00140 -0.00042 -0.00182 3.04828 D15 -0.13921 -0.00000 -0.00175 0.00016 -0.00159 -0.14080 D16 -0.04569 -0.00001 -0.00064 -0.00061 -0.00125 -0.04694 D17 3.04818 0.00001 -0.00099 -0.00003 -0.00101 3.04717 D18 0.00564 0.00001 0.00061 0.00012 0.00073 0.00638 D19 -3.12230 -0.00001 -0.00001 -0.00023 -0.00023 -3.12253 D20 3.10241 0.00002 0.00116 0.00006 0.00122 3.10363 D21 -0.02553 0.00000 0.00054 -0.00029 0.00026 -0.02528 D22 -2.30924 0.00000 0.00102 0.00008 0.00111 -2.30813 D23 0.88593 -0.00003 0.00109 -0.00051 0.00058 0.88652 D24 0.87967 -0.00002 0.00045 0.00013 0.00058 0.88025 D25 -2.20834 -0.00005 0.00052 -0.00046 0.00006 -2.20829 D26 -0.02293 -0.00002 -0.00043 -0.00030 -0.00072 -0.02366 D27 3.10578 -0.00002 -0.00068 -0.00019 -0.00087 3.10491 D28 3.10489 0.00001 0.00020 0.00006 0.00025 3.10515 D29 -0.04958 0.00001 -0.00006 0.00017 0.00011 -0.04947 D30 0.00583 0.00000 -0.00030 0.00002 -0.00028 0.00554 D31 3.10305 -0.00002 -0.00054 0.00021 -0.00033 3.10272 D32 -3.12299 0.00000 -0.00005 -0.00009 -0.00014 -3.12313 D33 -0.02577 -0.00002 -0.00029 0.00011 -0.00018 -0.02595 D34 0.02803 0.00001 0.00082 0.00043 0.00125 0.02928 D35 -3.06623 -0.00001 0.00119 -0.00012 0.00107 -3.06516 D36 -3.06720 0.00002 0.00105 0.00021 0.00125 -3.06595 D37 0.12172 -0.00000 0.00141 -0.00034 0.00108 0.12280 D38 0.88488 -0.00002 -0.00226 -0.00001 -0.00227 0.88260 D39 -2.20293 -0.00003 -0.00273 -0.00028 -0.00301 -2.20594 D40 -2.30355 -0.00004 -0.00250 0.00020 -0.00230 -2.30585 D41 0.89182 -0.00004 -0.00297 -0.00007 -0.00303 0.88879 D42 1.04066 0.00001 0.00521 -0.00062 0.00459 1.04525 D43 -2.11349 0.00003 0.00526 -0.00007 0.00519 -2.10830 D44 -2.14792 0.00003 0.00485 -0.00007 0.00478 -2.14314 D45 0.98111 0.00004 0.00490 0.00048 0.00538 0.98649 D46 -3.10714 0.00002 -0.00086 0.00098 0.00012 -3.10702 D47 0.04686 0.00000 -0.00090 0.00043 -0.00047 0.04639 D48 3.13894 -0.00000 -0.00091 0.00005 -0.00086 3.13808 D49 -1.05503 0.00000 -0.00095 0.00011 -0.00085 -1.05588 D50 1.04832 -0.00000 -0.00094 -0.00000 -0.00094 1.04738 D51 -3.09842 -0.00001 -0.00061 -0.00018 -0.00079 -3.09921 D52 0.06746 -0.00001 -0.00042 -0.00020 -0.00062 0.06684 D53 -0.00929 0.00000 -0.00015 0.00008 -0.00006 -0.00935 D54 -3.12659 -0.00000 0.00004 0.00007 0.00010 -3.12649 D55 3.09506 0.00001 0.00067 0.00021 0.00088 3.09595 D56 -0.02736 0.00000 0.00095 0.00012 0.00107 -0.02628 D57 0.00635 -0.00000 0.00019 -0.00005 0.00014 0.00649 D58 -3.11607 -0.00001 0.00047 -0.00013 0.00033 -3.11574 D59 0.00683 0.00000 -0.00004 0.00003 -0.00002 0.00681 D60 -3.12931 -0.00000 0.00002 -0.00001 0.00001 -3.12930 D61 3.12401 0.00000 -0.00023 0.00004 -0.00019 3.12382 D62 -0.01213 0.00000 -0.00017 0.00001 -0.00016 -0.01230 D63 -0.00125 -0.00000 0.00020 -0.00018 0.00002 -0.00123 D64 3.13964 0.00000 0.00017 -0.00008 0.00008 3.13973 D65 3.13486 -0.00000 0.00014 -0.00014 -0.00000 3.13486 D66 -0.00743 0.00000 0.00011 -0.00005 0.00006 -0.00737 D67 -0.00167 0.00000 -0.00015 0.00021 0.00006 -0.00161 D68 3.13182 0.00000 -0.00004 0.00002 -0.00002 3.13180 D69 3.14062 -0.00000 -0.00012 0.00012 -0.00000 3.14062 D70 -0.00907 0.00000 -0.00001 -0.00007 -0.00008 -0.00915 D71 -0.00094 -0.00000 -0.00004 -0.00010 -0.00014 -0.00109 D72 3.12140 0.00001 -0.00032 -0.00001 -0.00033 3.12107 D73 -3.13447 -0.00000 -0.00015 0.00009 -0.00007 -3.13454 D74 -0.01212 0.00000 -0.00043 0.00018 -0.00025 -0.01237 D75 -3.09864 -0.00002 -0.00019 -0.00042 -0.00060 -3.09924 D76 0.06769 -0.00003 -0.00048 -0.00043 -0.00091 0.06678 D77 -0.00929 0.00001 -0.00025 0.00016 -0.00009 -0.00939 D78 -3.12615 0.00000 -0.00054 0.00014 -0.00040 -3.12655 D79 3.09536 0.00002 0.00020 0.00039 0.00058 3.09595 D80 -0.02701 0.00002 0.00015 0.00040 0.00055 -0.02646 D81 0.00642 -0.00001 0.00026 -0.00018 0.00008 0.00650 D82 -3.11595 -0.00001 0.00022 -0.00018 0.00004 -3.11591 D83 0.00683 -0.00001 0.00003 -0.00002 0.00001 0.00684 D84 -3.12928 -0.00000 0.00005 -0.00007 -0.00002 -3.12930 D85 3.12356 0.00000 0.00033 -0.00001 0.00031 3.12388 D86 -0.01255 0.00000 0.00035 -0.00006 0.00028 -0.01227 D87 -0.00131 -0.00000 0.00018 -0.00009 0.00009 -0.00122 D88 3.13966 0.00000 0.00016 -0.00010 0.00007 3.13973 D89 3.13478 -0.00000 0.00016 -0.00004 0.00012 3.13490 D90 -0.00744 0.00000 0.00014 -0.00004 0.00010 -0.00734 D91 -0.00154 0.00000 -0.00017 0.00006 -0.00011 -0.00165 D92 3.13198 0.00000 -0.00024 0.00011 -0.00013 3.13185 D93 3.14067 -0.00000 -0.00015 0.00007 -0.00008 3.14059 D94 -0.00900 -0.00000 -0.00023 0.00012 -0.00011 -0.00910 D95 -0.00108 0.00000 -0.00005 0.00008 0.00002 -0.00106 D96 3.12122 0.00000 -0.00001 0.00007 0.00006 3.12128 D97 -3.13464 0.00000 0.00002 0.00003 0.00005 -3.13459 D98 -0.01233 0.00000 0.00007 0.00002 0.00008 -0.01225 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.013848 0.001800 NO RMS Displacement 0.003555 0.001200 NO Predicted change in Energy=-2.302741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563421 0.997176 0.154155 2 8 0 0.641165 0.998727 1.590123 3 6 0 1.204431 -0.106976 2.133501 4 6 0 1.201088 -0.042603 3.637402 5 6 0 2.422470 -0.138991 4.335328 6 6 0 2.376166 -0.167448 5.735799 7 6 0 1.169589 -0.110744 6.421153 8 6 0 -0.050902 0.005558 5.742180 9 6 0 -0.019167 0.056872 4.333423 10 6 0 -1.300415 0.281260 3.576227 11 8 0 -1.538039 -0.719979 2.695731 12 6 0 -2.723792 -0.558612 1.898144 13 1 0 -2.761612 -1.435977 1.252050 14 1 0 -3.609389 -0.509528 2.536894 15 1 0 -2.663478 0.357996 1.305448 16 8 0 -2.038695 1.225509 3.735114 17 6 0 -1.315938 0.011365 6.527379 18 6 0 -1.465124 0.874359 7.623674 19 6 0 -2.626137 0.851674 8.395666 20 6 0 -3.655078 -0.040287 8.089647 21 6 0 -3.515296 -0.908381 7.005198 22 6 0 -2.356329 -0.883557 6.231355 23 1 0 -2.246316 -1.575324 5.400349 24 1 0 -4.307437 -1.612633 6.764932 25 1 0 -4.559253 -0.059473 8.692047 26 1 0 -2.728229 1.535647 9.234033 27 1 0 -0.673953 1.582096 7.856019 28 1 0 1.162935 -0.169184 7.505679 29 1 0 3.308405 -0.223335 6.290299 30 6 0 3.747659 -0.153397 3.656760 31 6 0 4.709125 -1.115698 4.000963 32 6 0 5.970867 -1.106556 3.407355 33 6 0 6.296023 -0.129762 2.464942 34 6 0 5.349850 0.836935 2.119336 35 6 0 4.087471 0.825957 2.710001 36 1 0 3.362431 1.592814 2.450228 37 1 0 5.597156 1.606851 1.393215 38 1 0 7.279747 -0.121276 2.003428 39 1 0 6.698462 -1.866995 3.678345 40 1 0 4.455342 -1.888189 4.721867 41 8 0 1.660647 -1.017451 1.482013 42 1 0 0.089066 1.941864 -0.112731 43 1 0 1.563309 0.929134 -0.282091 44 1 0 -0.033586 0.150566 -0.195075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438071 0.000000 3 C 2.355389 1.354662 0.000000 4 C 3.690632 2.364156 1.505281 0.000000 5 C 4.714779 3.464622 2.516482 1.410024 0.000000 6 C 5.983071 4.642933 3.788557 2.408249 1.401525 7 C 6.392980 4.984878 4.287795 2.784763 2.433347 8 C 5.708478 4.324919 3.822445 2.449467 2.849158 9 C 4.323177 2.974698 2.522636 1.408319 2.449481 10 C 3.961944 2.868641 2.916580 2.523122 3.822659 11 O 3.718113 2.987516 2.865836 2.974625 4.325674 12 C 4.033329 3.720634 3.961099 4.323883 5.709638 13 H 4.263971 4.197734 4.274657 4.830567 6.169561 14 H 5.035867 4.608516 4.847437 4.956796 6.305156 15 H 3.485241 3.378201 3.982787 4.531375 5.940878 16 O 4.432427 3.440068 3.854678 3.480495 4.703628 17 C 6.717276 5.402003 5.066796 3.832793 4.336288 18 C 7.741046 6.391843 6.183166 4.882609 5.191675 19 C 8.838380 7.550650 7.403173 6.171585 6.554098 20 C 9.046773 7.860093 7.687324 6.588235 7.144316 21 C 8.197796 7.087755 6.830190 5.859684 6.555702 22 C 6.999605 5.836866 5.484022 4.482300 5.194827 23 H 6.483435 5.429651 4.973529 4.164349 4.999489 24 H 8.616190 7.621451 7.355123 6.526123 7.305220 25 H 10.012687 8.865747 8.731371 7.663631 8.229932 26 H 9.673112 8.370810 8.281399 7.018026 7.302837 27 H 7.822528 6.428943 6.255278 4.894094 4.994522 28 H 7.467578 6.052278 5.372698 3.870536 3.411520 29 H 6.832045 5.540691 4.660387 3.392833 2.148001 30 C 4.871491 3.904956 2.964874 2.549054 1.488888 31 C 6.037303 5.179889 4.097294 3.686467 2.508894 32 C 6.652027 6.011679 5.033962 4.892414 3.793209 33 C 6.282710 5.832342 5.102419 5.228826 4.301492 34 C 5.176631 4.741092 4.251548 4.504480 3.799026 35 C 4.356672 3.627809 3.084580 3.153677 2.518936 36 H 3.668950 2.915134 2.765242 2.958948 2.726953 37 H 5.219718 4.997042 4.772971 5.204083 4.667185 38 H 7.055478 6.745072 6.076725 6.294931 5.388061 39 H 7.632962 7.018824 5.972318 5.792340 4.658511 40 H 6.658556 5.717522 4.521148 3.895179 2.709552 41 O 2.650629 2.261859 1.208940 2.409818 3.081148 42 H 1.090264 2.023371 3.238417 4.386137 5.436907 43 H 1.093030 2.088152 2.652811 4.054368 4.816597 44 H 1.093219 2.088444 2.649770 4.031081 5.161454 6 7 8 9 10 6 C 0.000000 7 C 1.388796 0.000000 8 C 2.433235 1.401474 0.000000 9 C 2.784708 2.408288 1.410048 0.000000 10 C 4.287463 3.787900 2.515680 1.505089 0.000000 11 O 4.986813 4.645555 3.466819 2.364848 1.354333 12 C 6.394543 5.984698 4.715850 3.691125 2.355282 13 H 6.936132 6.627986 5.439415 4.386851 3.238178 14 H 6.795358 6.171315 4.816846 4.054383 2.652720 15 H 6.730684 6.409567 5.160848 4.031339 2.649579 16 O 5.043220 4.392432 3.076998 2.408771 1.209094 17 C 3.780239 2.490791 1.488921 2.548946 2.963508 18 C 4.405104 3.059116 2.508955 3.685760 4.093986 19 C 5.756435 4.385486 3.793249 4.891812 5.030895 20 C 6.475545 5.105511 4.301486 5.228624 5.100862 21 C 6.072041 4.788056 3.799016 4.504776 4.251915 22 C 4.811954 3.614604 2.518891 3.154185 3.085686 23 H 4.843757 3.854275 2.726881 2.960166 2.769305 24 H 6.915072 5.689610 4.667189 5.204684 4.774605 25 H 7.539967 6.162728 5.388058 6.294721 6.075174 26 H 6.418179 5.080933 4.658571 5.791526 5.968493 27 H 4.106028 2.884994 2.709609 3.894064 4.516774 28 H 2.145789 1.086120 2.147991 3.392886 4.659569 29 H 1.086123 2.145772 3.411418 3.870480 5.372339 30 C 2.490701 3.780229 4.336278 3.832892 5.067392 31 C 3.058027 4.404040 5.191042 4.882847 6.184373 32 C 4.384684 5.755597 6.553619 6.171846 7.404465 33 C 5.105409 6.475515 7.144373 6.588450 7.688287 34 C 4.788568 6.072751 6.556242 5.859780 6.830617 35 C 3.615366 4.812909 5.195508 4.482351 5.484192 36 H 3.855672 4.845504 5.000717 4.164222 4.972945 37 H 5.690425 6.916187 7.306038 6.526127 7.355217 38 H 6.162615 7.539923 8.229992 7.663860 8.732406 39 H 5.079746 6.416841 7.302040 7.018328 8.282962 40 H 2.883051 4.104030 4.993351 4.894424 6.256815 41 O 4.396495 5.045628 4.703719 3.479437 3.852307 42 H 6.624600 6.933424 6.168376 4.830445 4.277461 43 H 6.170756 6.794839 6.304801 4.956616 4.848430 44 H 6.409626 6.729813 5.939051 4.529490 3.980535 11 12 13 14 15 11 O 0.000000 12 C 1.438122 0.000000 13 H 2.023363 1.090246 0.000000 14 H 2.088064 1.093020 1.796624 0.000000 15 H 2.088427 1.093204 1.797448 1.778709 0.000000 16 O 2.261835 2.650831 3.711027 2.629290 2.654470 17 C 3.907137 4.872037 5.658079 4.631977 5.404126 18 C 5.179947 6.034844 6.900444 5.691076 6.451563 19 C 6.011931 6.649529 7.502196 6.094659 7.107483 20 C 5.834224 6.282568 7.035550 5.572731 6.867842 21 C 4.745160 5.179847 5.826243 4.487056 5.900547 22 C 3.632768 4.360888 5.026221 3.919069 5.089240 23 H 2.923736 3.677924 4.182503 3.345633 4.547523 24 H 5.002479 5.225372 5.728233 4.424976 6.032574 25 H 6.746837 7.055152 7.776878 6.244253 7.637414 26 H 7.018105 7.628971 8.517259 7.057680 8.015829 27 H 5.716185 6.654378 7.555097 6.425322 6.954611 28 H 5.543847 6.833941 7.490975 6.897807 7.304945 29 H 6.054386 7.469327 7.981200 7.875648 7.800646 30 C 5.402147 6.718379 7.056787 7.450308 6.847837 31 C 6.394317 7.744705 7.966870 8.468095 7.987043 32 C 7.552451 8.841667 9.000558 9.638229 9.006378 33 C 7.859652 9.047775 9.231362 9.912950 9.047374 34 C 7.085141 8.196351 8.468419 9.069470 8.068780 35 C 5.834079 6.997818 7.358797 7.813779 6.911372 36 H 5.424379 6.478854 6.936361 7.282419 6.256746 37 H 7.617196 8.612918 8.896500 9.515647 8.354963 38 H 8.865160 10.013648 10.154895 10.909107 9.979208 39 H 8.373835 9.677802 9.775770 10.459322 9.910961 40 H 6.433549 7.828228 8.020508 8.468453 8.209437 41 O 3.434121 4.427980 4.447968 5.398522 4.541044 42 H 4.197658 4.267103 4.625883 5.168018 3.477983 43 H 4.604927 5.034486 5.162584 6.064094 4.551066 44 H 3.373127 3.481625 3.471803 4.548159 3.034951 16 17 18 19 20 16 O 0.000000 17 C 3.129419 0.000000 18 C 3.946288 1.403168 0.000000 19 C 4.712281 2.431715 1.394431 0.000000 20 C 4.814238 2.813348 2.418597 1.395694 0.000000 21 C 4.174600 2.431341 2.786374 2.412841 1.396122 22 C 3.283332 1.403897 2.413103 2.787125 2.418904 23 H 3.265084 2.157169 3.399174 3.873824 3.401951 24 H 4.730965 3.412164 3.873153 3.399834 2.157015 25 H 5.707502 3.899987 3.403983 2.157538 1.086640 26 H 5.550653 3.412327 2.150812 1.086784 2.156904 27 H 4.355633 2.155139 1.086658 2.153081 3.402031 28 H 5.139335 2.671045 2.830123 4.023841 4.854985 29 H 6.100787 4.636361 5.076357 6.388036 7.194530 30 C 5.948900 5.823024 6.630670 8.005790 8.629241 31 C 7.147377 6.629814 7.430054 8.774397 9.371966 32 C 8.348595 8.005113 8.774698 10.130469 10.757305 33 C 8.539181 8.629326 9.373162 10.758329 11.431086 34 C 7.573131 8.033999 8.760308 10.149330 10.839873 35 C 6.224179 6.665791 7.414704 8.797726 9.467737 36 H 5.563992 6.404004 7.112383 8.471155 9.149617 37 H 7.996007 8.757630 9.446213 10.827149 11.539458 38 H 9.573188 9.714398 10.442759 11.829365 12.514752 39 H 9.268480 8.710674 9.472316 10.797797 11.401414 40 H 7.269203 6.338443 7.148711 8.435105 8.974163 41 O 4.877752 5.947624 7.146285 8.346781 8.536545 42 H 4.454935 7.056339 7.962853 8.997426 9.231822 43 H 5.403721 7.449916 8.466140 9.636437 9.912484 44 H 4.541184 6.845085 7.981605 9.000762 9.043686 21 22 23 24 25 21 C 0.000000 22 C 1.393790 0.000000 23 H 2.151898 1.086838 0.000000 24 H 1.086824 2.150134 2.472185 0.000000 25 H 2.157765 3.403967 4.299158 2.487868 0.000000 26 H 3.400066 3.873877 4.960596 4.301397 2.488133 27 H 3.872932 3.398436 4.297899 4.959734 4.299913 28 H 4.762640 3.810440 4.246485 5.705893 5.844907 29 H 6.895162 5.703384 5.785742 7.756060 8.227715 30 C 8.033215 6.664859 6.402321 8.756407 9.714305 31 C 8.758397 7.412772 7.109691 9.443774 10.441490 32 C 10.147465 8.795846 8.468404 10.824647 11.828262 33 C 10.838918 9.466640 9.147558 11.537858 12.514743 34 C 10.271737 8.902471 8.618919 10.992958 11.924529 35 C 8.902736 7.539558 7.288414 9.636579 10.551526 36 H 8.620142 7.289276 7.085079 9.365811 10.219757 37 H 10.993521 9.636786 9.365009 11.718420 12.617536 38 H 11.923514 10.550375 10.217593 12.615819 13.597918 39 H 10.784606 9.459083 9.113694 11.433351 12.455540 40 H 8.348934 7.048880 6.743178 9.002019 10.018456 41 O 7.570195 6.221759 5.561379 7.992590 9.570238 42 H 8.472321 7.362771 6.943966 8.903142 10.155606 43 H 9.070461 7.815011 7.285305 9.517708 10.908632 44 H 8.067689 6.911118 6.259684 8.355619 9.975306 26 27 28 29 30 26 H 0.000000 27 H 2.474092 0.000000 28 H 4.586373 2.562006 0.000000 29 H 6.942661 4.644377 2.466399 0.000000 30 C 8.711829 6.340060 4.636294 2.670835 0.000000 31 C 9.472533 7.149621 5.074878 2.828319 1.403181 32 C 10.798412 8.436415 6.386794 4.022456 2.431742 33 C 11.403127 8.976343 7.194385 4.854686 2.813387 34 C 10.787144 8.351706 6.896029 4.763255 2.431346 35 C 9.461523 7.051554 5.704537 3.811363 1.403908 36 H 9.116984 6.746487 5.787918 4.248230 2.157167 37 H 11.436587 9.005290 7.757501 5.706959 3.412147 38 H 12.457392 10.020761 8.227542 5.844590 3.900024 39 H 11.458889 9.148863 6.940685 4.584365 3.412349 40 H 9.148005 6.940854 4.641609 2.558747 2.155174 41 O 9.266842 7.268835 6.103427 5.144448 3.135560 42 H 9.770576 8.013277 7.978088 7.486723 5.655483 43 H 10.456661 8.465255 7.875021 6.897090 4.632257 44 H 9.903920 8.202406 7.799713 7.305394 5.406185 31 32 33 34 35 31 C 0.000000 32 C 1.394434 0.000000 33 C 2.418610 1.395706 0.000000 34 C 2.786364 2.412843 1.396134 0.000000 35 C 2.413102 2.787129 2.418916 1.393774 0.000000 36 H 3.399177 3.873839 3.401977 2.151901 1.086846 37 H 3.873141 3.399852 2.157044 1.086822 2.150085 38 H 3.403986 2.157534 1.086637 2.157801 3.403986 39 H 2.150811 1.086783 2.156916 3.400074 3.873881 40 H 1.086670 2.153070 3.402041 3.872933 3.398459 41 O 3.955754 4.721534 4.820876 4.177936 3.285663 42 H 6.900443 7.501964 7.032947 5.820553 5.019991 43 H 5.694037 6.097755 5.573691 4.484779 3.915949 44 H 6.457822 7.114163 6.871551 5.899913 5.087114 36 37 38 39 40 36 H 0.000000 37 H 2.472139 0.000000 38 H 4.299198 2.487950 0.000000 39 H 4.960610 4.301430 2.488127 0.000000 40 H 4.297928 4.959734 4.299902 2.474060 0.000000 41 O 3.262973 4.731907 5.713955 5.561041 4.366367 42 H 4.171992 5.720067 7.774353 8.518438 7.556918 43 H 3.338096 4.420167 6.245368 7.062095 6.429678 44 H 4.539894 6.028987 7.641475 8.024612 6.962996 41 42 43 44 41 O 0.000000 42 H 3.710879 0.000000 43 H 2.628827 1.796579 0.000000 44 H 2.654677 1.797379 1.778711 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851587 3.545868 -0.799932 2 8 0 -1.212501 2.259764 -0.874478 3 6 0 -1.446777 1.442793 0.180406 4 6 0 -0.703026 0.141318 0.043047 5 6 0 -1.423660 -1.070563 0.057152 6 6 0 -0.694379 -2.266798 0.019168 7 6 0 0.693769 -2.266891 -0.023283 8 6 0 1.423160 -1.070691 -0.058221 9 6 0 0.702718 0.141307 -0.042073 10 6 0 1.447613 1.441984 -0.178682 11 8 0 1.210751 2.262004 0.872832 12 6 0 1.851993 3.547034 0.797326 13 1 0 1.557860 4.072934 1.705925 14 1 0 2.937731 3.429469 0.752108 15 1 0 1.517255 4.089195 -0.090991 16 8 0 2.178194 1.724497 -1.099739 17 6 0 2.910807 -1.132022 -0.052436 18 6 0 3.589143 -1.958332 -0.961254 19 6 0 4.979451 -2.060988 -0.930486 20 6 0 5.715251 -1.345216 0.015152 21 6 0 5.050876 -0.524902 0.928852 22 6 0 3.661463 -0.419501 0.896120 23 1 0 3.149559 0.206037 1.622669 24 1 0 5.614858 0.029119 1.674620 25 1 0 6.798564 -1.426289 0.040571 26 1 0 5.488001 -2.697292 -1.649926 27 1 0 3.022144 -2.504778 -1.710075 28 1 0 1.232728 -3.209836 -0.017515 29 1 0 -1.233503 -3.209637 0.011225 30 6 0 -2.911274 -1.131957 0.052386 31 6 0 -3.588705 -1.962357 0.958168 32 6 0 -4.979035 -2.065005 0.928262 33 6 0 -5.715799 -1.345131 -0.013521 34 6 0 -5.052325 -0.520746 -0.924224 35 6 0 -3.662909 -0.415341 -0.892317 36 1 0 -3.151736 0.213588 -1.616462 37 1 0 -5.617010 0.036561 -1.667003 38 1 0 -6.799125 -1.426203 -0.038256 39 1 0 -5.486843 -2.704541 1.645355 40 1 0 -3.020976 -2.512110 1.704028 41 8 0 -2.173934 1.728913 1.102856 42 1 0 -1.560284 4.068954 -1.711085 43 1 0 -2.937337 3.430175 -0.750156 44 1 0 -1.512558 4.090047 0.085537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673287 0.1363607 0.1075454 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.8581844465 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.44D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000014 -0.000012 0.000013 Ang= -0.00 deg. 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) = -1150.09570363 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018500 0.000026087 0.000020287 2 8 0.000026204 -0.000030378 -0.000016491 3 6 0.000010522 0.000257148 0.000011920 4 6 -0.000131141 -0.000054366 -0.000014670 5 6 -0.000020666 -0.000018519 0.000063468 6 6 0.000074601 -0.000019994 -0.000063266 7 6 -0.000089348 -0.000000691 0.000033562 8 6 0.000056719 0.000012214 0.000013471 9 6 0.000105401 -0.000048082 -0.000048038 10 6 -0.000052333 0.000093848 0.000105327 11 8 -0.000009341 -0.000093126 -0.000023681 12 6 0.000052069 -0.000004151 0.000024229 13 1 -0.000000639 -0.000000063 -0.000002546 14 1 -0.000004507 0.000001688 -0.000002274 15 1 -0.000006675 0.000002727 -0.000012013 16 8 -0.000025497 0.000021446 0.000013305 17 6 -0.000089835 -0.000013150 -0.000035857 18 6 0.000022782 0.000000781 -0.000012545 19 6 0.000001294 0.000010411 0.000016846 20 6 -0.000005320 -0.000003545 -0.000007192 21 6 -0.000005913 -0.000011021 0.000005084 22 6 0.000031324 0.000024307 -0.000006814 23 1 -0.000000945 0.000005245 -0.000024612 24 1 0.000001777 -0.000000603 -0.000002573 25 1 0.000000515 0.000005572 0.000004759 26 1 -0.000006767 -0.000001139 0.000001321 27 1 0.000012182 -0.000002024 -0.000001363 28 1 0.000005057 0.000002547 0.000005763 29 1 -0.000003538 -0.000002356 0.000007310 30 6 -0.000006829 0.000049650 -0.000121784 31 6 -0.000011785 -0.000017206 0.000007530 32 6 0.000008117 -0.000005112 0.000009355 33 6 -0.000014267 0.000008753 -0.000000190 34 6 0.000023574 0.000002180 -0.000012216 35 6 -0.000051752 -0.000029375 0.000006008 36 1 0.000003771 -0.000000831 -0.000000333 37 1 0.000002417 -0.000000377 0.000000331 38 1 0.000003041 -0.000003150 0.000000037 39 1 0.000004513 0.000000844 -0.000005766 40 1 -0.000006250 0.000004717 -0.000000143 41 8 0.000115367 -0.000159465 0.000059429 42 1 0.000000274 -0.000003582 0.000003286 43 1 0.000001626 -0.000004902 0.000004013 44 1 -0.000001302 -0.000002958 -0.000002273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257148 RMS 0.000043400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278511 RMS 0.000044965 Search for a local minimum. Step number 31 out of a maximum of 228 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 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -3.09D-06 DEPred=-2.30D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.2316D+00 4.2388D-02 Trust test= 1.34D+00 RLast= 1.41D-02 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 -1 1 1 0 ITU= 1 1 0 0 0 -1 0 1 0 0 0 Eigenvalues --- 0.00316 0.00368 0.00370 0.00492 0.00586 Eigenvalues --- 0.00886 0.01287 0.01339 0.01357 0.01506 Eigenvalues --- 0.01593 0.01650 0.01725 0.01751 0.01762 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01769 Eigenvalues --- 0.01770 0.01782 0.01804 0.01806 0.01826 Eigenvalues --- 0.01950 0.02172 0.02403 0.02558 0.02866 Eigenvalues --- 0.06322 0.07165 0.09879 0.09917 0.10360 Eigenvalues --- 0.10397 0.14641 0.15483 0.15820 0.15958 Eigenvalues --- 0.15986 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16020 0.16048 Eigenvalues --- 0.16071 0.16237 0.16307 0.16393 0.18267 Eigenvalues --- 0.19784 0.20602 0.21988 0.22001 0.22018 Eigenvalues --- 0.22116 0.22536 0.22714 0.23463 0.23668 Eigenvalues --- 0.24214 0.24685 0.25028 0.25157 0.25519 Eigenvalues --- 0.25931 0.26429 0.27138 0.27995 0.28590 Eigenvalues --- 0.28707 0.31356 0.31631 0.32320 0.33065 Eigenvalues --- 0.34398 0.34773 0.34786 0.34805 0.34811 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34819 0.34827 Eigenvalues --- 0.34837 0.34865 0.34889 0.34927 0.38040 Eigenvalues --- 0.38253 0.38341 0.38593 0.39668 0.40661 Eigenvalues --- 0.40878 0.41628 0.41673 0.41753 0.41782 Eigenvalues --- 0.41810 0.41871 0.41923 0.42287 0.43621 Eigenvalues --- 0.45375 0.49432 0.53015 0.64154 0.75405 Eigenvalues --- 0.87552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.24677352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05227 0.36780 -0.42089 -0.05801 0.09320 RFO-DIIS coefs: -0.01786 0.01245 -0.03712 0.00243 0.00573 Iteration 1 RMS(Cart)= 0.00191342 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71756 -0.00002 -0.00001 -0.00001 -0.00002 2.71754 R2 2.06030 -0.00000 0.00000 -0.00001 -0.00001 2.06029 R3 2.06553 0.00000 -0.00000 0.00000 -0.00000 2.06553 R4 2.06588 0.00000 -0.00001 0.00001 -0.00000 2.06588 R5 2.55994 -0.00002 -0.00024 -0.00003 -0.00027 2.55967 R6 2.84457 -0.00008 -0.00008 -0.00008 -0.00016 2.84441 R7 2.28456 0.00013 -0.00005 0.00014 0.00010 2.28466 R8 2.66456 -0.00010 0.00005 0.00002 0.00006 2.66462 R9 2.66134 -0.00007 -0.00000 -0.00016 -0.00016 2.66117 R10 2.64850 -0.00002 -0.00012 -0.00005 -0.00017 2.64833 R11 2.81359 0.00001 0.00005 0.00006 0.00011 2.81370 R12 2.62444 0.00009 0.00001 0.00013 0.00014 2.62459 R13 2.05248 0.00000 0.00002 -0.00001 0.00001 2.05249 R14 2.64840 0.00000 -0.00011 -0.00000 -0.00011 2.64829 R15 2.05247 0.00001 0.00002 -0.00000 0.00002 2.05249 R16 2.66461 -0.00005 0.00008 -0.00003 0.00004 2.66465 R17 2.81365 -0.00000 -0.00015 0.00006 -0.00009 2.81356 R18 2.84421 -0.00001 0.00016 -0.00005 0.00011 2.84432 R19 2.55932 0.00007 -0.00028 0.00023 -0.00004 2.55928 R20 2.28486 0.00003 -0.00004 0.00002 -0.00003 2.28483 R21 2.71766 -0.00004 0.00024 -0.00013 0.00011 2.71777 R22 2.06027 0.00000 -0.00003 0.00001 -0.00002 2.06024 R23 2.06551 0.00000 -0.00003 0.00001 -0.00002 2.06549 R24 2.06586 0.00001 -0.00006 0.00003 -0.00003 2.06583 R25 2.65160 -0.00001 0.00005 -0.00001 0.00004 2.65164 R26 2.65298 -0.00004 0.00000 -0.00004 -0.00004 2.65294 R27 2.63509 0.00001 -0.00014 0.00007 -0.00007 2.63502 R28 2.05349 0.00001 0.00001 0.00001 0.00002 2.05350 R29 2.63748 0.00001 -0.00001 0.00003 0.00002 2.63750 R30 2.05372 0.00000 0.00001 -0.00000 0.00000 2.05373 R31 2.63829 0.00001 -0.00008 0.00004 -0.00004 2.63825 R32 2.05345 0.00000 -0.00001 0.00001 -0.00000 2.05345 R33 2.63388 0.00001 -0.00003 0.00004 0.00000 2.63389 R34 2.05380 -0.00000 -0.00001 0.00000 -0.00001 2.05379 R35 2.05383 0.00002 -0.00003 0.00002 -0.00001 2.05382 R36 2.65163 0.00000 -0.00006 0.00001 -0.00004 2.65158 R37 2.65300 -0.00002 -0.00012 0.00000 -0.00012 2.65288 R38 2.63510 0.00001 -0.00005 0.00003 -0.00002 2.63508 R39 2.05351 -0.00000 -0.00001 -0.00000 -0.00001 2.05350 R40 2.63750 0.00001 -0.00001 0.00002 0.00001 2.63751 R41 2.05372 0.00000 -0.00000 0.00000 -0.00000 2.05372 R42 2.63831 -0.00000 -0.00008 0.00002 -0.00006 2.63825 R43 2.05345 0.00000 -0.00001 0.00001 0.00000 2.05345 R44 2.63385 0.00002 0.00003 0.00002 0.00005 2.63390 R45 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R46 2.05384 -0.00000 -0.00000 -0.00001 -0.00001 2.05383 A1 1.84109 -0.00000 -0.00008 0.00004 -0.00005 1.84105 A2 1.92746 -0.00001 -0.00002 -0.00001 -0.00002 1.92743 A3 1.92767 0.00000 0.00001 0.00000 0.00001 1.92767 A4 1.93290 0.00001 0.00003 0.00001 0.00004 1.93294 A5 1.93394 0.00000 0.00006 -0.00002 0.00004 1.93399 A6 1.90060 -0.00000 0.00000 -0.00002 -0.00002 1.90058 A7 2.00659 0.00006 0.00018 0.00002 0.00020 2.00679 A8 1.94434 0.00008 -0.00016 0.00041 0.00026 1.94460 A9 2.15971 0.00014 0.00030 0.00012 0.00042 2.16013 A10 2.17906 -0.00022 -0.00014 -0.00053 -0.00068 2.17838 A11 2.08251 -0.00028 -0.00021 -0.00049 -0.00069 2.08182 A12 2.09291 0.00025 0.00013 0.00050 0.00063 2.09354 A13 2.10685 0.00002 0.00007 -0.00001 0.00006 2.10690 A14 2.05711 0.00004 -0.00007 0.00009 0.00002 2.05714 A15 2.14844 -0.00020 -0.00002 -0.00025 -0.00026 2.14818 A16 2.07673 0.00016 0.00010 0.00014 0.00024 2.07697 A17 2.11881 -0.00005 0.00001 -0.00010 -0.00009 2.11872 A18 2.07469 0.00003 0.00006 0.00009 0.00015 2.07484 A19 2.08962 0.00002 -0.00007 0.00000 -0.00006 2.08956 A20 2.11871 -0.00004 0.00010 -0.00004 0.00006 2.11877 A21 2.08965 0.00001 -0.00005 -0.00003 -0.00008 2.08957 A22 2.07475 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0.00010 2.11302 A41 2.06918 0.00003 -0.00016 0.00010 -0.00007 2.06912 A42 2.10722 -0.00001 0.00007 -0.00003 0.00004 2.10726 A43 2.08313 -0.00000 -0.00009 0.00001 -0.00008 2.08305 A44 2.09258 0.00001 0.00002 0.00002 0.00003 2.09261 A45 2.09766 -0.00001 0.00004 -0.00004 -0.00000 2.09766 A46 2.08869 0.00001 0.00001 0.00005 0.00005 2.08875 A47 2.09682 -0.00000 -0.00005 -0.00001 -0.00005 2.09676 A48 2.08733 0.00001 -0.00004 0.00003 -0.00002 2.08732 A49 2.09805 -0.00001 -0.00002 -0.00004 -0.00007 2.09799 A50 2.09780 0.00000 0.00007 0.00002 0.00008 2.09788 A51 2.09837 -0.00001 -0.00001 0.00001 -0.00000 2.09837 A52 2.09631 0.00001 0.00005 0.00001 0.00007 2.09638 A53 2.08847 -0.00000 -0.00004 -0.00002 -0.00006 2.08841 A54 2.10656 -0.00001 0.00011 -0.00006 0.00004 2.10661 A55 2.08512 -0.00000 -0.00003 0.00006 0.00003 2.08515 A56 2.09134 0.00001 -0.00007 0.00000 -0.00007 2.09127 A57 2.09984 -0.00002 -0.00004 -0.00010 -0.00014 2.09970 A58 2.11301 0.00000 -0.00005 0.00008 0.00003 2.11304 A59 2.06915 0.00002 0.00009 0.00001 0.00010 2.06926 A60 2.10724 -0.00001 -0.00005 -0.00000 -0.00005 2.10719 A61 2.08315 -0.00000 -0.00002 -0.00003 -0.00005 2.08310 A62 2.09254 0.00001 0.00007 0.00004 0.00010 2.09264 A63 2.09767 -0.00001 -0.00000 -0.00002 -0.00002 2.09764 A64 2.08869 0.00001 -0.00003 0.00006 0.00004 2.08873 A65 2.09682 -0.00000 0.00003 -0.00004 -0.00002 2.09680 A66 2.08731 0.00001 0.00001 0.00003 0.00003 2.08734 A67 2.09804 -0.00001 0.00000 -0.00003 -0.00003 2.09800 A68 2.09784 -0.00000 -0.00001 0.00001 -0.00000 2.09784 A69 2.09839 -0.00001 0.00001 -0.00002 -0.00001 2.09838 A70 2.09634 0.00000 0.00005 -0.00002 0.00003 2.09637 A71 2.08842 0.00001 -0.00006 0.00004 -0.00002 2.08840 A72 2.10658 -0.00001 -0.00006 0.00000 -0.00006 2.10652 A73 2.08509 0.00001 0.00004 0.00002 0.00006 2.08516 A74 2.09136 0.00000 0.00002 -0.00003 -0.00001 2.09135 D1 3.13825 0.00000 -0.00027 0.00033 0.00006 3.13831 D2 -1.05571 0.00000 -0.00029 0.00036 0.00007 -1.05564 D3 1.04767 -0.00000 -0.00029 0.00033 0.00004 1.04771 D4 -3.10661 0.00000 0.00030 -0.00015 0.00014 -3.10647 D5 0.04697 0.00002 0.00007 0.00000 0.00007 0.04704 D6 -2.13752 -0.00001 -0.00160 -0.00024 -0.00184 -2.13935 D7 1.04980 -0.00000 -0.00141 -0.00038 -0.00179 1.04801 D8 0.99193 -0.00002 -0.00136 -0.00039 -0.00176 0.99017 D9 -2.10394 -0.00002 -0.00118 -0.00053 -0.00171 -2.10565 D10 -3.06704 -0.00000 0.00003 0.00022 0.00025 -3.06679 D11 0.12085 -0.00001 -0.00044 0.00060 0.00016 0.12101 D12 0.02845 0.00000 -0.00016 0.00037 0.00022 0.02867 D13 -3.06684 -0.00001 -0.00063 0.00076 0.00013 -3.06671 D14 3.04828 -0.00000 -0.00013 -0.00007 -0.00020 3.04807 D15 -0.14080 0.00001 -0.00011 -0.00011 -0.00022 -0.14102 D16 -0.04694 0.00001 0.00007 -0.00020 -0.00014 -0.04708 D17 3.04717 0.00002 0.00008 -0.00024 -0.00015 3.04701 D18 0.00638 -0.00001 0.00014 -0.00028 -0.00014 0.00624 D19 -3.12253 -0.00000 -0.00022 0.00003 -0.00019 -3.12272 D20 3.10363 -0.00001 0.00059 -0.00066 -0.00007 3.10356 D21 -0.02528 -0.00000 0.00022 -0.00035 -0.00012 -0.02540 D22 -2.30813 -0.00000 0.00061 -0.00033 0.00028 -2.30786 D23 0.88652 -0.00001 0.00059 -0.00014 0.00046 0.88697 D24 0.88025 -0.00001 0.00014 0.00006 0.00020 0.88044 D25 -2.20829 -0.00002 0.00012 0.00025 0.00038 -2.20791 D26 -0.02366 0.00000 -0.00004 0.00002 -0.00002 -0.02367 D27 3.10491 0.00000 -0.00020 0.00021 0.00002 3.10492 D28 3.10515 -0.00000 0.00033 -0.00030 0.00004 3.10518 D29 -0.04947 0.00000 0.00017 -0.00010 0.00007 -0.04941 D30 0.00554 0.00001 -0.00006 0.00016 0.00010 0.00564 D31 3.10272 -0.00000 0.00019 -0.00002 0.00018 3.10290 D32 -3.12313 0.00001 0.00010 -0.00003 0.00007 -3.12306 D33 -0.02595 -0.00000 0.00035 -0.00021 0.00015 -0.02580 D34 0.02928 -0.00001 0.00004 -0.00006 -0.00002 0.02926 D35 -3.06516 -0.00003 0.00003 -0.00003 0.00000 -3.06516 D36 -3.06595 -0.00001 -0.00024 0.00012 -0.00012 -3.06607 D37 0.12280 -0.00002 -0.00025 0.00015 -0.00010 0.12270 D38 0.88260 -0.00002 -0.00231 -0.00020 -0.00251 0.88010 D39 -2.20594 -0.00003 -0.00254 0.00018 -0.00236 -2.20830 D40 -2.30585 -0.00003 -0.00203 -0.00038 -0.00242 -2.30827 D41 0.88879 -0.00003 -0.00226 -0.00000 -0.00227 0.88653 D42 1.04525 0.00001 0.00137 -0.00022 0.00115 1.04640 D43 -2.10830 -0.00000 0.00115 0.00005 0.00120 -2.10710 D44 -2.14314 0.00002 0.00139 -0.00026 0.00113 -2.14201 D45 0.98649 0.00001 0.00117 0.00001 0.00118 0.98767 D46 -3.10702 0.00001 -0.00002 0.00061 0.00059 -3.10643 D47 0.04639 0.00003 0.00020 0.00034 0.00054 0.04693 D48 3.13808 0.00000 -0.00028 0.00036 0.00008 3.13816 D49 -1.05588 0.00000 -0.00030 0.00039 0.00008 -1.05579 D50 1.04738 0.00001 -0.00030 0.00042 0.00012 1.04750 D51 -3.09921 0.00000 -0.00027 0.00025 -0.00001 -3.09922 D52 0.06684 -0.00000 -0.00019 0.00018 -0.00001 0.06683 D53 -0.00935 0.00000 -0.00004 -0.00012 -0.00015 -0.00950 D54 -3.12649 -0.00000 0.00004 -0.00019 -0.00015 -3.12664 D55 3.09595 -0.00000 0.00027 -0.00030 -0.00003 3.09592 D56 -0.02628 -0.00001 0.00023 -0.00027 -0.00004 -0.02632 D57 0.00649 -0.00000 0.00004 0.00008 0.00012 0.00661 D58 -3.11574 -0.00001 -0.00001 0.00011 0.00011 -3.11563 D59 0.00681 -0.00000 -0.00002 0.00007 0.00006 0.00687 D60 -3.12930 -0.00000 0.00001 0.00006 0.00007 -3.12924 D61 3.12382 0.00000 -0.00010 0.00015 0.00005 3.12387 D62 -0.01230 0.00000 -0.00007 0.00014 0.00006 -0.01223 D63 -0.00123 0.00000 0.00007 0.00001 0.00008 -0.00115 D64 3.13973 0.00000 0.00006 -0.00004 0.00002 3.13975 D65 3.13486 -0.00000 0.00005 0.00002 0.00007 3.13493 D66 -0.00737 0.00000 0.00004 -0.00003 0.00001 -0.00736 D67 -0.00161 -0.00000 -0.00007 -0.00004 -0.00011 -0.00172 D68 3.13180 0.00000 0.00003 -0.00009 -0.00006 3.13175 D69 3.14062 -0.00000 -0.00006 0.00001 -0.00005 3.14057 D70 -0.00915 0.00000 0.00004 -0.00004 -0.00000 -0.00915 D71 -0.00109 0.00000 0.00002 -0.00001 0.00001 -0.00108 D72 3.12107 0.00001 0.00006 -0.00004 0.00002 3.12110 D73 -3.13454 -0.00000 -0.00008 0.00004 -0.00004 -3.13458 D74 -0.01237 0.00001 -0.00004 0.00001 -0.00003 -0.01241 D75 -3.09924 -0.00000 -0.00010 0.00015 0.00005 -3.09919 D76 0.06678 -0.00001 -0.00023 0.00014 -0.00009 0.06669 D77 -0.00939 0.00001 -0.00009 -0.00004 -0.00013 -0.00951 D78 -3.12655 0.00000 -0.00022 -0.00004 -0.00027 -3.12682 D79 3.09595 0.00000 0.00010 -0.00015 -0.00005 3.09590 D80 -0.02646 0.00001 0.00001 -0.00008 -0.00007 -0.02654 D81 0.00650 -0.00001 0.00009 0.00004 0.00013 0.00663 D82 -3.11591 -0.00000 0.00000 0.00011 0.00011 -3.11580 D83 0.00684 -0.00000 0.00003 -0.00002 0.00001 0.00686 D84 -3.12930 -0.00000 0.00001 0.00004 0.00005 -3.12925 D85 3.12388 -0.00000 0.00016 -0.00001 0.00015 3.12403 D86 -0.01227 0.00000 0.00014 0.00005 0.00019 -0.01208 D87 -0.00122 -0.00000 0.00003 0.00006 0.00010 -0.00112 D88 3.13973 0.00000 0.00002 0.00003 0.00005 3.13978 D89 3.13490 -0.00000 0.00005 0.00001 0.00006 3.13496 D90 -0.00734 -0.00000 0.00004 -0.00003 0.00001 -0.00733 D91 -0.00165 0.00000 -0.00004 -0.00006 -0.00009 -0.00174 D92 3.13185 0.00000 -0.00011 0.00002 -0.00010 3.13175 D93 3.14059 -0.00000 -0.00002 -0.00003 -0.00004 3.14054 D94 -0.00910 -0.00000 -0.00009 0.00005 -0.00005 -0.00915 D95 -0.00106 0.00000 -0.00003 0.00001 -0.00002 -0.00108 D96 3.12128 0.00000 0.00006 -0.00006 0.00000 3.12129 D97 -3.13459 0.00000 0.00005 -0.00007 -0.00002 -3.13461 D98 -0.01225 0.00000 0.00014 -0.00013 0.00000 -0.01224 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007572 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-6.122583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563252 0.995139 0.153914 2 8 0 0.640362 0.997240 1.589902 3 6 0 1.205309 -0.107060 2.134035 4 6 0 1.201048 -0.042434 3.637836 5 6 0 2.422519 -0.138727 4.335688 6 6 0 2.376345 -0.167351 5.736072 7 6 0 1.169701 -0.110727 6.421471 8 6 0 -0.050775 0.005663 5.742610 9 6 0 -0.019122 0.057042 4.333831 10 6 0 -1.300299 0.281530 3.576426 11 8 0 -1.538251 -0.720545 2.697002 12 6 0 -2.723487 -0.559130 1.898549 13 1 0 -2.761610 -1.437303 1.253592 14 1 0 -3.609365 -0.508477 2.536772 15 1 0 -2.661941 0.356677 1.304768 16 8 0 -2.038013 1.226369 3.734327 17 6 0 -1.315959 0.011639 6.527479 18 6 0 -1.464129 0.872583 7.625547 19 6 0 -2.625297 0.850043 8.397242 20 6 0 -3.655489 -0.039801 8.089221 21 6 0 -3.516702 -0.905954 7.003121 22 6 0 -2.357549 -0.881219 6.229551 23 1 0 -2.248409 -1.571525 5.397219 24 1 0 -4.309751 -1.608626 6.761245 25 1 0 -4.559793 -0.058811 8.691433 26 1 0 -2.726614 1.532461 9.236970 27 1 0 -0.671924 1.578652 7.859476 28 1 0 1.163136 -0.169285 7.506003 29 1 0 3.308553 -0.223346 6.290625 30 6 0 3.747535 -0.152939 3.656656 31 6 0 4.708967 -1.115411 4.000383 32 6 0 5.970559 -1.106167 3.406484 33 6 0 6.295528 -0.129088 2.464299 34 6 0 5.349407 0.837832 2.119300 35 6 0 4.087145 0.826755 2.710273 36 1 0 3.362132 1.593792 2.450973 37 1 0 5.596605 1.608019 1.393427 38 1 0 7.279132 -0.120557 2.002526 39 1 0 6.698184 -1.866740 3.677014 40 1 0 4.455252 -1.887978 4.721223 41 8 0 1.663748 -1.017246 1.483610 42 1 0 0.087347 1.938920 -0.113403 43 1 0 1.563459 0.928726 -0.281850 44 1 0 -0.032086 0.147364 -0.195342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438059 0.000000 3 C 2.355411 1.354520 0.000000 4 C 3.690671 2.364175 1.505195 0.000000 5 C 4.714845 3.464946 2.515926 1.410057 0.000000 6 C 5.983241 4.643343 3.788091 2.408219 1.401437 7 C 6.393199 4.985163 4.287586 2.784650 2.433275 8 C 5.708732 4.325029 3.822600 2.449378 2.849116 9 C 4.323297 2.974565 2.522948 1.408233 2.449478 10 C 3.961774 2.867871 2.917117 2.522987 3.822626 11 O 3.718492 2.987107 2.867127 2.974687 4.325679 12 C 4.032636 3.719278 3.961724 4.323664 5.709445 13 H 4.263892 4.196846 4.275648 4.830418 6.169344 14 H 5.034839 4.606943 4.848135 4.956774 6.305271 15 H 3.483385 3.375918 3.982255 4.530472 5.940003 16 O 4.431637 3.438714 3.854622 3.480042 4.703347 17 C 6.717219 5.401691 5.066876 3.832530 4.336216 18 C 7.742777 6.393233 6.184036 4.882854 5.191527 19 C 8.839704 7.551561 7.403874 6.171659 6.553955 20 C 9.046435 7.859449 7.687401 6.587928 7.144297 21 C 8.195841 7.085638 6.829613 5.859008 6.555774 22 C 6.997512 5.834588 5.483296 4.481536 5.194908 23 H 6.479619 5.425792 4.972042 4.163209 4.999733 24 H 8.612931 7.618198 7.354023 6.525147 7.305298 25 H 10.012274 8.865020 8.731449 7.663315 8.229920 26 H 9.675425 8.372612 8.282495 7.018342 7.302671 27 H 7.825717 6.431772 6.256701 4.894710 4.994201 28 H 7.467862 6.052630 5.372495 3.870433 3.411433 29 H 6.832321 5.541288 4.659872 3.392875 2.148021 30 C 4.871032 3.904985 2.963679 2.548953 1.488944 31 C 6.036283 5.179504 4.095809 3.686220 2.508822 32 C 6.650840 6.011263 5.032390 4.892165 3.793144 33 C 6.281779 5.832159 5.100969 5.228615 4.301440 34 C 5.176366 4.741390 4.250481 4.504409 3.799042 35 C 4.356736 3.628307 3.083673 3.153635 2.518950 36 H 3.669959 2.916393 2.765001 2.959081 2.727022 37 H 5.219833 4.997600 4.772156 5.204064 4.667210 38 H 7.054445 6.744850 6.075262 6.294716 5.388011 39 H 7.631512 7.018235 5.970673 5.792075 4.658454 40 H 6.657352 5.716908 4.519662 3.894818 2.709339 41 O 2.651203 2.262028 1.208990 2.409365 3.079266 42 H 1.090260 2.023323 3.238341 4.386102 5.437284 43 H 1.093030 2.088123 2.652852 4.054434 4.816545 44 H 1.093219 2.088437 2.649881 4.031115 5.161121 6 7 8 9 10 6 C 0.000000 7 C 1.388873 0.000000 8 C 2.433287 1.401414 0.000000 9 C 2.784761 2.408254 1.410071 0.000000 10 C 4.287572 3.788014 2.515903 1.505149 0.000000 11 O 4.986585 4.645057 3.466366 2.364657 1.354312 12 C 6.394401 5.984547 4.715845 3.691051 2.355301 13 H 6.935703 6.627366 5.438939 4.386590 3.238112 14 H 6.795632 6.171593 4.817188 4.054513 2.652692 15 H 6.730184 6.409415 5.160992 4.031066 2.649556 16 O 5.043411 4.392949 3.077733 2.408870 1.209080 17 C 3.780406 2.490927 1.488874 2.548713 2.963410 18 C 4.404636 3.058392 2.508898 3.686264 4.095310 19 C 5.756156 4.385061 3.793179 4.892065 5.031808 20 C 6.475848 5.105769 4.301467 5.228336 5.100538 21 C 6.072804 4.788849 3.799024 4.503946 4.250270 22 C 4.812784 3.615520 2.518905 3.153146 3.083639 23 H 4.845088 3.855710 2.726979 2.958504 2.765504 24 H 6.916078 5.690654 4.667164 5.203487 4.772060 25 H 7.540288 6.162996 5.388038 6.294426 6.074818 26 H 6.417619 5.080194 4.658516 5.792076 5.970004 27 H 4.104792 2.883304 2.709472 3.895076 4.519059 28 H 2.145819 1.086132 2.147962 3.392880 4.659756 29 H 1.086129 2.145808 3.411429 3.870540 5.372457 30 C 2.490851 3.780372 4.336302 3.832801 5.067133 31 C 3.058195 4.404255 5.191079 4.882690 6.184050 32 C 4.384829 5.755804 6.553633 6.171653 7.404050 33 C 5.105483 6.475620 7.144301 6.588216 7.687784 34 C 4.788583 6.072758 6.556130 5.859598 6.830175 35 C 3.615320 4.812831 5.195348 4.482168 5.483799 36 H 3.855551 4.845306 5.000496 4.164089 4.972619 37 H 5.690393 6.916126 7.305877 6.525940 7.354750 38 H 6.162700 7.540048 8.229927 7.663618 8.731866 39 H 5.079954 6.417145 7.302125 7.018158 8.282567 40 H 2.883111 4.104183 4.993335 4.894201 6.256493 41 O 4.394718 5.044634 4.703724 3.479929 3.853865 42 H 6.625122 6.933767 6.168424 4.830186 4.276371 43 H 6.170701 6.794853 6.304912 4.956704 4.848327 44 H 6.409465 6.730016 5.939672 4.530092 3.981532 11 12 13 14 15 11 O 0.000000 12 C 1.438182 0.000000 13 H 2.023310 1.090234 0.000000 14 H 2.088100 1.093011 1.796651 0.000000 15 H 2.088397 1.093191 1.797475 1.778746 0.000000 16 O 2.261919 2.651030 3.711170 2.629253 2.654883 17 C 3.906156 4.871746 5.657139 4.632059 5.404389 18 C 5.180164 6.036082 6.900785 5.692538 6.453925 19 C 6.011751 6.650445 7.502150 6.095824 7.109707 20 C 5.832849 6.281939 7.034049 5.572385 6.868270 21 C 4.742499 5.177464 5.823193 4.484958 5.898820 22 C 3.629871 4.358352 5.023212 3.916962 5.087094 23 H 2.918846 3.673056 4.177443 3.341322 4.542810 24 H 4.998797 5.221445 5.723664 4.421204 6.029165 25 H 6.745428 7.054474 7.775292 6.243826 7.637885 26 H 7.018505 7.630674 8.517924 7.059556 8.019131 27 H 5.717339 6.656702 7.556485 6.427740 6.958275 28 H 5.543272 6.833840 7.490270 6.898194 7.305010 29 H 6.054159 7.469176 7.980744 7.875932 7.800128 30 C 5.402096 6.717891 7.056435 7.450136 6.846347 31 C 6.393939 7.743935 7.966053 8.467891 7.985216 32 C 7.552105 8.840789 8.999742 9.637871 9.004286 33 C 7.859520 9.046968 9.230871 9.912421 9.045260 34 C 7.085344 8.195843 8.468428 9.068981 8.067011 35 C 5.834328 6.997448 7.358893 7.813399 6.909890 36 H 5.424982 6.478812 6.936964 7.282078 6.255693 37 H 7.617591 8.612527 8.896814 9.515076 8.353281 38 H 8.865017 10.012769 10.154370 10.908495 9.976951 39 H 8.373353 9.676811 9.774717 10.458996 9.908737 40 H 6.432919 7.827364 8.019393 8.468347 8.207623 41 O 3.437026 4.430562 4.451196 5.401270 4.542162 42 H 4.196868 4.264856 4.624296 5.165158 3.474664 43 H 4.605894 5.034457 5.163515 6.063686 4.549571 44 H 3.374530 3.482406 3.472878 4.548791 3.034845 16 17 18 19 20 16 O 0.000000 17 C 3.130276 0.000000 18 C 3.949190 1.403186 0.000000 19 C 4.714796 2.431728 1.394393 0.000000 20 C 4.815030 2.813377 2.418573 1.395706 0.000000 21 C 4.173528 2.431354 2.786335 2.412820 1.396101 22 C 3.281794 1.403876 2.413054 2.787085 2.418885 23 H 3.261546 2.157165 3.399147 3.873780 3.401900 24 H 4.728659 3.412140 3.873110 3.399842 2.157033 25 H 5.708236 3.900015 3.403930 2.157508 1.086639 26 H 5.554002 3.412358 2.150811 1.086785 2.156883 27 H 4.359720 2.155116 1.086667 2.153074 3.402034 28 H 5.140112 2.671358 2.828834 4.023128 4.855519 29 H 6.100992 4.636532 5.075586 6.387533 7.194896 30 C 5.948201 5.823030 6.630628 8.005755 8.629322 31 C 7.146780 6.629946 7.429741 8.774212 9.372282 32 C 8.347780 8.005213 8.774424 10.130308 10.757600 33 C 8.538041 8.629250 9.373052 10.758235 11.431118 34 C 7.571872 8.033787 8.760379 10.149316 10.839666 35 C 6.223017 6.665508 7.414760 8.797672 9.467438 36 H 5.562694 6.403564 7.112605 8.471161 9.149069 37 H 7.994553 8.757309 9.446383 10.827171 11.539073 38 H 9.571967 9.714333 10.442668 11.829293 12.514804 39 H 9.267780 8.710910 9.471967 10.797627 11.401922 40 H 7.268811 6.338611 7.148068 8.434693 8.974592 41 O 4.878788 5.947930 7.146920 8.347513 8.537200 42 H 4.453080 7.055848 7.964641 8.998621 9.230775 43 H 5.402673 7.449769 8.467371 9.637350 9.912129 44 H 4.542058 6.845660 7.983921 9.002833 9.044228 21 22 23 24 25 21 C 0.000000 22 C 1.393792 0.000000 23 H 2.151853 1.086835 0.000000 24 H 1.086820 2.150095 2.472058 0.000000 25 H 2.157797 3.403982 4.299144 2.487985 0.000000 26 H 3.400028 3.873839 4.960554 4.301391 2.488032 27 H 3.872902 3.398375 4.297863 4.959701 4.299879 28 H 4.764080 3.812009 4.248752 5.707789 5.845457 29 H 6.896210 5.704493 5.787538 7.757515 8.228111 30 C 8.033367 6.665001 6.402601 8.756560 9.714398 31 C 8.759106 7.413480 7.110857 9.444728 10.441851 32 C 10.148103 8.796459 8.469417 10.825509 11.828607 33 C 10.839016 9.466708 9.147760 11.537968 12.514796 34 C 10.271338 8.902049 8.618386 10.992367 11.924309 35 C 8.902208 7.539003 7.287707 9.635835 10.551210 36 H 8.619114 7.288215 7.083627 9.364385 10.219165 37 H 10.992774 9.636025 9.363979 11.717344 12.617117 38 H 11.923625 10.550449 10.217793 12.615941 13.597994 39 H 10.785638 9.460074 9.115251 11.434760 12.456125 40 H 8.350059 7.050027 6.745087 9.003611 10.018955 41 O 7.570630 6.222000 5.561343 7.992862 9.570986 42 H 8.469203 7.359604 6.938728 8.898334 10.154407 43 H 9.068897 7.813357 7.282405 9.515142 10.908219 44 H 8.066591 6.909776 6.256469 8.353204 9.975841 26 27 28 29 30 26 H 0.000000 27 H 2.474141 0.000000 28 H 4.585012 2.558842 0.000000 29 H 6.941689 4.642487 2.466349 0.000000 30 C 8.711778 6.339852 4.636470 2.671227 0.000000 31 C 9.472113 7.148745 5.075179 2.828807 1.403158 32 C 10.798042 8.435636 6.387105 4.022923 2.431679 33 C 11.403019 8.976062 7.194570 4.855067 2.813281 34 C 10.787300 8.351938 6.896066 4.763522 2.431273 35 C 9.461665 7.051835 5.704468 3.811540 1.403843 36 H 9.117364 6.747276 5.787690 4.248269 2.157146 37 H 11.436907 9.005838 7.757451 5.707156 3.412073 38 H 12.457311 10.020502 8.227760 5.844986 3.899920 39 H 11.458381 9.147798 6.941129 4.584900 3.412310 40 H 9.147162 6.939315 4.641868 2.559090 2.155116 41 O 9.267733 7.269506 6.102366 5.142281 3.132303 42 H 9.773078 8.017050 7.978547 7.487533 5.655634 43 H 10.458353 8.467617 7.875059 6.897105 4.631633 44 H 9.906941 8.205978 7.799970 7.305139 5.404961 31 32 33 34 35 31 C 0.000000 32 C 1.394423 0.000000 33 C 2.418587 1.395708 0.000000 34 C 2.786359 2.412842 1.396103 0.000000 35 C 2.413101 2.787139 2.418903 1.393800 0.000000 36 H 3.399180 3.873844 3.401956 2.151917 1.086843 37 H 3.873137 3.399859 2.157034 1.086824 2.150099 38 H 3.403956 2.157519 1.086639 2.157773 3.403981 39 H 2.150825 1.086783 2.156907 3.400057 3.873891 40 H 1.086665 2.153118 3.402060 3.872926 3.398411 41 O 3.951853 4.717411 4.817049 4.174865 3.282970 42 H 6.900112 7.501622 7.032973 5.821222 5.020800 43 H 5.693000 6.096485 5.572502 4.484104 3.915634 44 H 6.455718 7.111696 6.869410 5.898709 5.086475 36 37 38 39 40 36 H 0.000000 37 H 2.472140 0.000000 38 H 4.299185 2.487946 0.000000 39 H 4.960616 4.301418 2.488085 0.000000 40 H 4.297868 4.959728 4.299929 2.474180 0.000000 41 O 3.261567 4.729430 5.710155 5.556816 4.362660 42 H 4.173650 5.721185 7.774341 8.517833 7.556279 43 H 3.338542 4.419758 6.244061 7.060640 6.428610 44 H 4.540468 6.028255 7.639130 8.021738 6.960706 41 42 43 44 41 O 0.000000 42 H 3.711389 0.000000 43 H 2.629394 1.796600 0.000000 44 H 2.655381 1.797401 1.778699 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851645 3.545892 -0.798688 2 8 0 -1.211957 2.260114 -0.873437 3 6 0 -1.447303 1.442000 0.180140 4 6 0 -0.702765 0.141062 0.042895 5 6 0 -1.423480 -1.070807 0.057192 6 6 0 -0.694325 -2.267030 0.019676 7 6 0 0.693902 -2.267110 -0.022678 8 6 0 1.423307 -1.070999 -0.057992 9 6 0 0.702894 0.141048 -0.042209 10 6 0 1.447594 1.441864 -0.179218 11 8 0 1.211502 2.261311 0.872888 12 6 0 1.851836 3.546842 0.797051 13 1 0 1.558493 4.072067 1.706281 14 1 0 2.937579 3.429987 0.750345 15 1 0 1.515482 4.089067 -0.090599 16 8 0 2.177208 1.724787 -1.100898 17 6 0 2.910922 -1.131920 -0.052321 18 6 0 3.589260 -1.960599 -0.959007 19 6 0 4.979559 -2.062870 -0.928321 20 6 0 5.715454 -1.344364 0.015184 21 6 0 5.051121 -0.521802 0.926858 22 6 0 3.661676 -0.416778 0.894152 23 1 0 3.149870 0.210594 1.619181 24 1 0 5.615093 0.034358 1.671035 25 1 0 6.798790 -1.425165 0.040476 26 1 0 5.488114 -2.700995 -1.646145 27 1 0 3.022146 -2.509230 -1.706156 28 1 0 1.232810 -3.210096 -0.016560 29 1 0 -1.233373 -3.209923 0.012062 30 6 0 -2.911168 -1.131741 0.052259 31 6 0 -3.588796 -1.961517 0.958429 32 6 0 -4.979133 -2.063874 0.928449 33 6 0 -5.715627 -1.344338 -0.013808 34 6 0 -5.051907 -0.520697 -0.924957 35 6 0 -3.662444 -0.415580 -0.892979 36 1 0 -3.151068 0.212773 -1.617475 37 1 0 -5.616379 0.036268 -1.668158 38 1 0 -6.798974 -1.425159 -0.038564 39 1 0 -5.487190 -2.702871 1.645846 40 1 0 -3.021154 -2.511055 1.704506 41 8 0 -2.175888 1.726328 1.102083 42 1 0 -1.559217 4.069843 -1.708978 43 1 0 -2.937416 3.429708 -0.750560 44 1 0 -1.514118 4.089427 0.087750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674346 0.1363661 0.1075470 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.9436471333 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.44D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 0.000008 -0.000018 Ang= 0.01 deg. 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) = -1150.09570437 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006035 0.000014041 0.000014292 2 8 0.000012002 0.000006301 -0.000054323 3 6 -0.000007420 0.000103040 0.000079433 4 6 -0.000044203 -0.000014916 -0.000003339 5 6 -0.000012324 -0.000020476 0.000011699 6 6 0.000036279 -0.000015984 -0.000002657 7 6 -0.000028288 -0.000007321 0.000054842 8 6 -0.000006078 0.000022232 -0.000041663 9 6 0.000087184 -0.000024330 -0.000066719 10 6 0.000012790 0.000082961 0.000139142 11 8 -0.000055949 -0.000078274 -0.000066377 12 6 0.000086431 -0.000019730 0.000054402 13 1 -0.000014253 0.000000153 -0.000014026 14 1 -0.000009968 0.000002372 -0.000005101 15 1 -0.000013463 0.000006666 -0.000018606 16 8 -0.000029951 0.000016184 -0.000008031 17 6 -0.000060744 -0.000022839 0.000019591 18 6 0.000045423 0.000013457 -0.000028373 19 6 -0.000021114 0.000009888 0.000028346 20 6 -0.000001846 0.000005172 0.000009006 21 6 -0.000002241 -0.000011729 -0.000010493 22 6 0.000014838 0.000004506 -0.000008832 23 1 0.000000393 0.000000128 -0.000014507 24 1 -0.000002434 -0.000000202 0.000002089 25 1 -0.000002176 -0.000000345 0.000000677 26 1 -0.000001794 0.000000023 0.000000027 27 1 -0.000000492 0.000001813 0.000000757 28 1 0.000005095 -0.000002403 -0.000002949 29 1 -0.000003648 0.000001800 -0.000000388 30 6 -0.000039255 0.000033098 -0.000022400 31 6 0.000000677 -0.000009336 0.000007815 32 6 0.000012758 -0.000013316 0.000004714 33 6 0.000008574 -0.000004033 0.000002846 34 6 -0.000010868 0.000020140 -0.000011937 35 6 -0.000006078 -0.000009127 -0.000019628 36 1 0.000000490 0.000001015 -0.000000643 37 1 0.000004197 -0.000002238 -0.000000049 38 1 0.000002965 -0.000001711 0.000000522 39 1 0.000004409 0.000000937 -0.000003570 40 1 -0.000001737 -0.000004323 -0.000005223 41 8 0.000049420 -0.000074376 -0.000016976 42 1 0.000001236 -0.000004674 -0.000004881 43 1 0.000001791 -0.000001306 0.000002755 44 1 -0.000004591 -0.000002938 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139142 RMS 0.000030198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110515 RMS 0.000022994 Search for a local minimum. Step number 32 out of a maximum of 228 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -7.40D-07 DEPred=-6.12D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.74D-03 DXMaxT set to 7.32D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 -1 1 1 ITU= 0 1 1 0 0 0 -1 0 1 0 0 0 Eigenvalues --- 0.00317 0.00368 0.00370 0.00538 0.00632 Eigenvalues --- 0.00896 0.01295 0.01321 0.01342 0.01516 Eigenvalues --- 0.01608 0.01657 0.01723 0.01747 0.01761 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01768 0.01770 Eigenvalues --- 0.01771 0.01782 0.01806 0.01818 0.01849 Eigenvalues --- 0.01917 0.02184 0.02341 0.02521 0.02881 Eigenvalues --- 0.06327 0.07172 0.09877 0.09916 0.10360 Eigenvalues --- 0.10398 0.14837 0.15461 0.15700 0.15952 Eigenvalues --- 0.15985 0.15994 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16021 0.16052 Eigenvalues --- 0.16078 0.16236 0.16309 0.16411 0.17554 Eigenvalues --- 0.19560 0.20546 0.21985 0.22001 0.22015 Eigenvalues --- 0.22095 0.22481 0.22703 0.23269 0.23710 Eigenvalues --- 0.24324 0.24640 0.25032 0.25246 0.25336 Eigenvalues --- 0.25933 0.26684 0.27040 0.27786 0.28556 Eigenvalues --- 0.28888 0.30966 0.31542 0.32288 0.32774 Eigenvalues --- 0.34072 0.34758 0.34778 0.34792 0.34809 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34818 0.34821 Eigenvalues --- 0.34830 0.34840 0.34862 0.34902 0.37202 Eigenvalues --- 0.38242 0.38273 0.38555 0.39047 0.40643 Eigenvalues --- 0.40924 0.41611 0.41659 0.41756 0.41781 Eigenvalues --- 0.41807 0.41869 0.41917 0.42147 0.43997 Eigenvalues --- 0.46268 0.49328 0.52106 0.57776 0.75012 Eigenvalues --- 0.84581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.37175069D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27585 0.02934 -0.56613 0.20801 0.11592 RFO-DIIS coefs: -0.02053 -0.05262 -0.00718 0.01973 -0.00240 Iteration 1 RMS(Cart)= 0.00103440 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71754 -0.00001 -0.00005 0.00001 -0.00004 2.71750 R2 2.06029 -0.00000 -0.00002 0.00001 -0.00001 2.06028 R3 2.06553 0.00000 0.00001 -0.00001 0.00000 2.06553 R4 2.06588 0.00001 0.00001 0.00001 0.00002 2.06590 R5 2.55967 0.00003 -0.00004 -0.00001 -0.00005 2.55962 R6 2.84441 -0.00002 -0.00006 -0.00009 -0.00015 2.84425 R7 2.28466 0.00008 0.00008 0.00002 0.00010 2.28476 R8 2.66462 -0.00004 -0.00000 0.00002 0.00001 2.66464 R9 2.66117 -0.00003 -0.00012 -0.00007 -0.00019 2.66099 R10 2.64833 0.00002 -0.00002 -0.00000 -0.00002 2.64831 R11 2.81370 0.00000 0.00008 -0.00005 0.00003 2.81373 R12 2.62459 0.00004 0.00013 0.00000 0.00013 2.62472 R13 2.05249 -0.00000 -0.00001 0.00000 -0.00001 2.05248 R14 2.64829 0.00003 -0.00001 0.00002 0.00001 2.64830 R15 2.05249 -0.00000 -0.00001 -0.00000 -0.00001 2.05248 R16 2.66465 -0.00002 0.00001 -0.00001 -0.00001 2.66464 R17 2.81356 0.00003 0.00008 0.00004 0.00011 2.81368 R18 2.84432 -0.00002 0.00002 -0.00004 -0.00002 2.84430 R19 2.55928 0.00010 0.00014 0.00013 0.00027 2.55955 R20 2.28483 0.00003 0.00001 -0.00005 -0.00004 2.28479 R21 2.71777 -0.00005 -0.00007 -0.00008 -0.00014 2.71763 R22 2.06024 0.00001 0.00001 0.00001 0.00002 2.06027 R23 2.06549 0.00001 -0.00000 0.00002 0.00002 2.06551 R24 2.06583 0.00001 0.00001 0.00004 0.00005 2.06588 R25 2.65164 0.00000 -0.00001 0.00002 0.00000 2.65164 R26 2.65294 -0.00001 -0.00003 -0.00001 -0.00004 2.65290 R27 2.63502 0.00003 0.00004 0.00002 0.00006 2.63508 R28 2.05350 0.00000 0.00002 -0.00002 -0.00000 2.05350 R29 2.63750 0.00001 0.00004 -0.00002 0.00002 2.63752 R30 2.05373 0.00000 -0.00000 -0.00000 -0.00000 2.05372 R31 2.63825 0.00002 0.00003 -0.00000 0.00002 2.63827 R32 2.05345 0.00000 0.00000 0.00000 0.00000 2.05346 R33 2.63389 0.00001 0.00002 0.00000 0.00002 2.63390 R34 2.05379 0.00000 0.00000 -0.00000 0.00000 2.05379 R35 2.05382 0.00001 0.00002 -0.00000 0.00001 2.05383 R36 2.65158 0.00002 0.00002 0.00001 0.00003 2.65161 R37 2.65288 0.00002 0.00001 -0.00001 -0.00000 2.65288 R38 2.63508 0.00002 0.00004 -0.00002 0.00002 2.63510 R39 2.05350 -0.00000 -0.00001 0.00001 -0.00000 2.05349 R40 2.63751 0.00001 -0.00000 0.00001 0.00001 2.63751 R41 2.05372 0.00000 0.00000 -0.00000 0.00000 2.05372 R42 2.63825 0.00002 0.00001 0.00001 0.00003 2.63828 R43 2.05345 0.00000 0.00001 -0.00000 0.00001 2.05346 R44 2.63390 0.00001 0.00002 -0.00001 0.00001 2.63391 R45 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R46 2.05383 0.00000 -0.00001 0.00002 0.00000 2.05384 A1 1.84105 0.00001 0.00001 0.00002 0.00004 1.84108 A2 1.92743 -0.00001 -0.00004 0.00002 -0.00002 1.92741 A3 1.92767 -0.00000 -0.00001 0.00000 -0.00001 1.92766 A4 1.93294 -0.00000 0.00002 -0.00000 0.00002 1.93296 A5 1.93399 -0.00000 0.00001 -0.00003 -0.00002 1.93397 A6 1.90058 0.00000 0.00001 -0.00002 -0.00001 1.90057 A7 2.00679 0.00001 0.00003 0.00001 0.00005 2.00684 A8 1.94460 0.00008 0.00018 0.00016 0.00035 1.94495 A9 2.16013 -0.00000 -0.00003 0.00005 0.00002 2.16015 A10 2.17838 -0.00008 -0.00015 -0.00021 -0.00036 2.17802 A11 2.08182 -0.00011 -0.00015 -0.00012 -0.00027 2.08155 A12 2.09354 0.00011 0.00020 0.00010 0.00030 2.09384 A13 2.10690 -0.00000 -0.00007 0.00001 -0.00005 2.10685 A14 2.05714 0.00003 0.00008 0.00001 0.00008 2.05722 A15 2.14818 -0.00009 -0.00014 -0.00010 -0.00025 2.14793 A16 2.07697 0.00007 0.00007 0.00009 0.00016 2.07713 A17 2.11872 -0.00002 -0.00004 -0.00001 -0.00005 2.11867 A18 2.07484 0.00001 0.00006 -0.00000 0.00006 2.07490 A19 2.08956 0.00001 -0.00002 0.00001 -0.00001 2.08955 A20 2.11877 -0.00003 -0.00005 -0.00002 -0.00007 2.11870 A21 2.08957 0.00001 -0.00003 0.00001 -0.00002 2.08955 A22 2.07477 0.00002 0.00008 0.00002 0.00009 2.07486 A23 2.05719 0.00001 0.00001 0.00002 0.00003 2.05722 A24 2.07718 0.00001 0.00009 -0.00003 0.00006 2.07724 A25 2.14790 -0.00003 -0.00010 0.00001 -0.00009 2.14782 A26 2.10674 0.00001 0.00007 -0.00000 0.00007 2.10681 A27 2.09365 0.00008 0.00006 0.00005 0.00012 2.09377 A28 2.08183 -0.00009 -0.00011 -0.00006 -0.00017 2.08166 A29 1.94546 -0.00006 -0.00032 -0.00005 -0.00037 1.94509 A30 2.17753 0.00005 0.00025 0.00009 0.00035 2.17788 A31 2.16013 0.00001 0.00006 -0.00005 0.00002 2.16015 A32 2.00673 0.00002 -0.00000 0.00006 0.00005 2.00679 A33 1.84092 0.00002 0.00001 0.00010 0.00011 1.84103 A34 1.92727 0.00001 -0.00002 0.00012 0.00010 1.92736 A35 1.92749 0.00002 0.00002 0.00007 0.00009 1.92759 A36 1.93309 -0.00001 0.00000 -0.00008 -0.00008 1.93301 A37 1.93418 -0.00002 -0.00003 -0.00012 -0.00015 1.93403 A38 1.90072 -0.00001 0.00001 -0.00008 -0.00007 1.90064 A39 2.09986 -0.00002 -0.00013 -0.00000 -0.00013 2.09973 A40 2.11302 -0.00000 0.00008 -0.00003 0.00005 2.11307 A41 2.06912 0.00002 0.00005 0.00003 0.00008 2.06920 A42 2.10726 -0.00001 -0.00001 -0.00003 -0.00003 2.10723 A43 2.08305 0.00001 0.00000 0.00001 0.00001 2.08307 A44 2.09261 0.00000 0.00000 0.00001 0.00002 2.09263 A45 2.09766 -0.00001 -0.00003 -0.00001 -0.00004 2.09763 A46 2.08875 0.00001 0.00004 0.00001 0.00005 2.08879 A47 2.09676 0.00000 -0.00001 0.00000 -0.00001 2.09675 A48 2.08732 0.00001 0.00001 0.00002 0.00003 2.08735 A49 2.09799 -0.00000 -0.00005 0.00002 -0.00003 2.09796 A50 2.09788 -0.00000 0.00004 -0.00004 -0.00001 2.09787 A51 2.09837 -0.00000 0.00001 -0.00000 0.00000 2.09837 A52 2.09638 -0.00000 0.00003 -0.00004 -0.00001 2.09637 A53 2.08841 0.00000 -0.00003 0.00004 0.00001 2.08842 A54 2.10661 -0.00001 -0.00003 -0.00002 -0.00005 2.10656 A55 2.08515 0.00000 0.00005 -0.00002 0.00003 2.08518 A56 2.09127 0.00001 -0.00002 0.00004 0.00002 2.09129 A57 2.09970 0.00000 -0.00005 0.00002 -0.00003 2.09967 A58 2.11304 0.00000 0.00001 0.00001 0.00002 2.11306 A59 2.06926 -0.00000 0.00004 -0.00003 0.00002 2.06927 A60 2.10719 0.00000 -0.00003 0.00003 -0.00000 2.10719 A61 2.08310 -0.00000 -0.00001 -0.00001 -0.00002 2.08308 A62 2.09264 -0.00000 0.00004 -0.00003 0.00002 2.09266 A63 2.09764 -0.00000 -0.00001 -0.00001 -0.00002 2.09762 A64 2.08873 0.00001 0.00005 0.00001 0.00006 2.08879 A65 2.09680 -0.00000 -0.00004 0.00001 -0.00004 2.09676 A66 2.08734 0.00001 0.00004 -0.00001 0.00003 2.08737 A67 2.09800 -0.00000 -0.00004 0.00001 -0.00003 2.09797 A68 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A69 2.09838 -0.00000 -0.00002 0.00001 -0.00002 2.09837 A70 2.09637 -0.00000 -0.00001 -0.00001 -0.00002 2.09635 A71 2.08840 0.00001 0.00003 0.00000 0.00004 2.08844 A72 2.10652 0.00000 -0.00001 0.00001 -0.00000 2.10652 A73 2.08516 -0.00000 0.00002 0.00000 0.00002 2.08517 A74 2.09135 -0.00000 -0.00001 -0.00001 -0.00001 2.09133 D1 3.13831 0.00000 0.00019 0.00013 0.00031 3.13863 D2 -1.05564 0.00000 0.00019 0.00015 0.00034 -1.05529 D3 1.04771 0.00000 0.00017 0.00015 0.00032 1.04802 D4 -3.10647 -0.00000 0.00037 -0.00010 0.00027 -3.10620 D5 0.04704 0.00001 0.00031 -0.00015 0.00016 0.04720 D6 -2.13935 0.00001 -0.00137 -0.00010 -0.00147 -2.14082 D7 1.04801 0.00001 -0.00107 0.00015 -0.00092 1.04709 D8 0.99017 -0.00001 -0.00131 -0.00004 -0.00135 0.98882 D9 -2.10565 -0.00000 -0.00102 0.00021 -0.00080 -2.10646 D10 -3.06679 0.00000 0.00051 0.00017 0.00068 -3.06611 D11 0.12101 0.00000 0.00058 0.00024 0.00082 0.12184 D12 0.02867 -0.00000 0.00023 -0.00008 0.00014 0.02881 D13 -3.06671 -0.00000 0.00030 -0.00001 0.00028 -3.06643 D14 3.04807 -0.00000 -0.00041 -0.00005 -0.00045 3.04762 D15 -0.14102 0.00000 0.00013 -0.00016 -0.00002 -0.14104 D16 -0.04708 0.00001 -0.00011 0.00021 0.00010 -0.04697 D17 3.04701 0.00001 0.00044 0.00010 0.00054 3.04755 D18 0.00624 -0.00000 -0.00018 -0.00001 -0.00019 0.00605 D19 -3.12272 0.00000 -0.00010 -0.00000 -0.00010 -3.12282 D20 3.10356 -0.00001 -0.00025 -0.00008 -0.00033 3.10323 D21 -0.02540 -0.00000 -0.00018 -0.00007 -0.00025 -0.02565 D22 -2.30786 -0.00000 -0.00011 -0.00003 -0.00014 -2.30800 D23 0.88697 -0.00001 -0.00020 -0.00003 -0.00023 0.88674 D24 0.88044 -0.00000 -0.00004 0.00005 0.00000 0.88045 D25 -2.20791 -0.00001 -0.00013 0.00005 -0.00009 -2.20800 D26 -0.02367 0.00000 0.00001 -0.00003 -0.00002 -0.02369 D27 3.10492 0.00000 0.00006 -0.00003 0.00002 3.10495 D28 3.10518 -0.00000 -0.00007 -0.00004 -0.00010 3.10508 D29 -0.04941 -0.00000 -0.00002 -0.00004 -0.00006 -0.04947 D30 0.00564 0.00000 0.00012 0.00015 0.00027 0.00591 D31 3.10290 -0.00000 0.00004 0.00010 0.00014 3.10304 D32 -3.12306 0.00000 0.00007 0.00016 0.00023 -3.12283 D33 -0.02580 -0.00000 -0.00000 0.00011 0.00010 -0.02570 D34 0.02926 -0.00001 -0.00006 -0.00024 -0.00031 0.02895 D35 -3.06516 -0.00002 -0.00061 -0.00014 -0.00074 -3.06590 D36 -3.06607 -0.00000 0.00001 -0.00019 -0.00018 -3.06625 D37 0.12270 -0.00001 -0.00054 -0.00008 -0.00062 0.12208 D38 0.88010 0.00000 0.00018 0.00004 0.00022 0.88032 D39 -2.20830 -0.00000 0.00009 0.00002 0.00011 -2.20819 D40 -2.30827 -0.00000 0.00011 -0.00001 0.00009 -2.30817 D41 0.88653 -0.00001 0.00001 -0.00003 -0.00002 0.88651 D42 1.04640 0.00001 0.00113 0.00007 0.00120 1.04760 D43 -2.10710 -0.00000 0.00108 0.00011 0.00119 -2.10591 D44 -2.14201 0.00002 0.00167 -0.00004 0.00163 -2.14038 D45 0.98767 0.00001 0.00162 -0.00000 0.00162 0.98929 D46 -3.10643 0.00000 0.00048 -0.00024 0.00025 -3.10618 D47 0.04693 0.00001 0.00052 -0.00027 0.00025 0.04719 D48 3.13816 0.00000 0.00021 0.00021 0.00042 3.13857 D49 -1.05579 0.00000 0.00021 0.00023 0.00044 -1.05535 D50 1.04750 0.00000 0.00023 0.00025 0.00048 1.04797 D51 -3.09922 0.00000 0.00000 -0.00000 0.00000 -3.09922 D52 0.06683 -0.00000 -0.00006 0.00002 -0.00004 0.06679 D53 -0.00950 0.00000 0.00010 0.00002 0.00011 -0.00939 D54 -3.12664 0.00000 0.00004 0.00004 0.00007 -3.12657 D55 3.09592 -0.00000 -0.00001 -0.00002 -0.00002 3.09590 D56 -0.02632 -0.00000 -0.00010 -0.00001 -0.00011 -0.02643 D57 0.00661 -0.00000 -0.00009 -0.00004 -0.00013 0.00648 D58 -3.11563 -0.00001 -0.00018 -0.00003 -0.00022 -3.11585 D59 0.00687 -0.00000 -0.00002 -0.00001 -0.00003 0.00684 D60 -3.12924 -0.00000 -0.00002 0.00002 -0.00001 -3.12924 D61 3.12387 -0.00000 0.00004 -0.00003 0.00001 3.12388 D62 -0.01223 0.00000 0.00004 -0.00000 0.00004 -0.01220 D63 -0.00115 -0.00000 -0.00006 0.00003 -0.00003 -0.00118 D64 3.13975 0.00000 -0.00003 0.00003 0.00001 3.13975 D65 3.13493 -0.00000 -0.00006 0.00000 -0.00006 3.13487 D66 -0.00736 -0.00000 -0.00002 0.00000 -0.00002 -0.00738 D67 -0.00172 0.00000 0.00007 -0.00005 0.00001 -0.00171 D68 3.13175 0.00000 0.00001 0.00005 0.00006 3.13181 D69 3.14057 -0.00000 0.00003 -0.00005 -0.00002 3.14054 D70 -0.00915 0.00000 -0.00002 0.00005 0.00002 -0.00913 D71 -0.00108 0.00000 0.00001 0.00006 0.00007 -0.00101 D72 3.12110 0.00000 0.00010 0.00005 0.00016 3.12125 D73 -3.13458 0.00000 0.00006 -0.00004 0.00002 -3.13456 D74 -0.01241 0.00000 0.00016 -0.00005 0.00011 -0.01230 D75 -3.09919 -0.00000 0.00005 -0.00002 0.00004 -3.09916 D76 0.06669 0.00000 0.00011 -0.00001 0.00010 0.06679 D77 -0.00951 0.00001 0.00014 -0.00002 0.00012 -0.00939 D78 -3.12682 0.00001 0.00020 -0.00001 0.00019 -3.12663 D79 3.09590 0.00000 -0.00012 0.00009 -0.00003 3.09586 D80 -0.02654 0.00000 0.00000 0.00002 0.00002 -0.02651 D81 0.00663 -0.00001 -0.00021 0.00009 -0.00012 0.00651 D82 -3.11580 -0.00000 -0.00009 0.00002 -0.00006 -3.11586 D83 0.00686 -0.00000 0.00002 -0.00005 -0.00003 0.00682 D84 -3.12925 -0.00000 -0.00002 0.00001 -0.00000 -3.12925 D85 3.12403 -0.00000 -0.00004 -0.00006 -0.00010 3.12393 D86 -0.01208 -0.00000 -0.00007 0.00000 -0.00007 -0.01215 D87 -0.00112 -0.00000 -0.00012 0.00006 -0.00006 -0.00118 D88 3.13978 -0.00000 -0.00006 0.00003 -0.00003 3.13975 D89 3.13496 -0.00000 -0.00008 -0.00001 -0.00009 3.13487 D90 -0.00733 -0.00000 -0.00003 -0.00003 -0.00006 -0.00739 D91 -0.00174 0.00000 0.00005 0.00001 0.00006 -0.00168 D92 3.13175 0.00000 0.00008 -0.00005 0.00004 3.13179 D93 3.14054 -0.00000 -0.00000 0.00003 0.00003 3.14057 D94 -0.00915 -0.00000 0.00003 -0.00002 0.00001 -0.00914 D95 -0.00108 0.00000 0.00011 -0.00008 0.00003 -0.00105 D96 3.12129 -0.00000 -0.00001 -0.00002 -0.00003 3.12126 D97 -3.13461 0.00000 0.00008 -0.00003 0.00005 -3.13455 D98 -0.01224 -0.00000 -0.00004 0.00004 -0.00001 -0.01225 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004485 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-1.435718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563333 0.994433 0.153625 2 8 0 0.640191 0.997103 1.589606 3 6 0 1.205926 -0.106498 2.134272 4 6 0 1.201219 -0.041921 3.637993 5 6 0 2.422604 -0.138936 4.335910 6 6 0 2.376398 -0.168472 5.736260 7 6 0 1.169671 -0.111809 6.421650 8 6 0 -0.050669 0.005548 5.742696 9 6 0 -0.018862 0.057530 4.333946 10 6 0 -1.300115 0.282096 3.576712 11 8 0 -1.538550 -0.720985 2.698349 12 6 0 -2.723570 -0.559959 1.899630 13 1 0 -2.762395 -1.439064 1.255966 14 1 0 -3.609508 -0.507651 2.537651 15 1 0 -2.661402 0.354858 1.304346 16 8 0 -2.037446 1.227364 3.733650 17 6 0 -1.316044 0.011720 6.527368 18 6 0 -1.463925 0.872393 7.625689 19 6 0 -2.625213 0.850106 8.397264 20 6 0 -3.655751 -0.039190 8.088776 21 6 0 -3.517243 -0.905007 7.002356 22 6 0 -2.357994 -0.880509 6.228905 23 1 0 -2.249122 -1.570450 5.396227 24 1 0 -4.310609 -1.607197 6.760118 25 1 0 -4.560138 -0.058006 8.690873 26 1 0 -2.726375 1.532274 9.237211 27 1 0 -0.671415 1.578011 7.859941 28 1 0 1.163033 -0.171061 7.506140 29 1 0 3.308542 -0.225132 6.290843 30 6 0 3.747543 -0.152791 3.656681 31 6 0 4.708940 -1.115580 3.999676 32 6 0 5.970486 -1.106033 3.405659 33 6 0 6.295397 -0.128355 2.464071 34 6 0 5.349278 0.838818 2.119720 35 6 0 4.087071 0.827431 2.710816 36 1 0 3.362075 1.594668 2.452053 37 1 0 5.596470 1.609421 1.394290 38 1 0 7.278974 -0.119583 2.002234 39 1 0 6.698125 -1.866816 3.675568 40 1 0 4.455195 -1.888639 4.719973 41 8 0 1.665400 -1.016543 1.484284 42 1 0 0.087004 1.937861 -0.114159 43 1 0 1.563655 0.928332 -0.281922 44 1 0 -0.031525 0.146222 -0.195415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438038 0.000000 3 C 2.355405 1.354493 0.000000 4 C 3.690765 2.364363 1.505114 0.000000 5 C 4.715179 3.465511 2.515665 1.410064 0.000000 6 C 5.983758 4.644106 3.787897 2.408274 1.401424 7 C 6.393712 4.985849 4.287535 2.784714 2.433288 8 C 5.708993 4.325347 3.822605 2.449337 2.849036 9 C 4.323404 2.974652 2.523010 1.408134 2.449359 10 C 3.961993 2.867859 2.917513 2.522978 3.822602 11 O 3.719703 2.987985 2.868437 2.974961 4.325636 12 C 4.033410 3.719603 3.962527 4.323683 5.709275 13 H 4.265856 4.198073 4.277233 4.830766 6.169328 14 H 5.035121 4.606845 4.848922 4.956890 6.305241 15 H 3.483121 3.375555 3.982191 4.530252 5.939809 16 O 4.431127 3.437977 3.854434 3.479826 4.703355 17 C 6.717320 5.401790 5.066913 3.832491 4.336206 18 C 7.743152 6.393525 6.184011 4.882693 5.191392 19 C 8.839979 7.551734 7.403903 6.171544 6.553874 20 C 9.046307 7.859277 7.687428 6.587840 7.144253 21 C 8.195370 7.085206 6.829655 5.858988 6.555805 22 C 6.997041 5.834179 5.483306 4.481524 5.194948 23 H 6.478688 5.425018 4.972008 4.163249 4.999853 24 H 8.612173 7.617545 7.354094 6.525182 7.305390 25 H 10.012102 8.864800 8.731487 7.663230 8.229881 26 H 9.675897 8.372935 8.282530 7.018215 7.302581 27 H 7.826396 6.432330 6.256618 4.894465 4.993963 28 H 7.468433 6.053375 5.372427 3.870491 3.411438 29 H 6.832932 5.542165 4.659631 3.392933 2.148041 30 C 4.871007 3.905213 2.963054 2.548804 1.488961 31 C 6.035753 5.179439 4.095008 3.686145 2.508828 32 C 6.650187 6.011096 5.031554 4.892057 3.793166 33 C 6.281351 5.832040 5.100192 5.228404 4.301444 34 C 5.176389 4.741473 4.249846 4.504136 3.799068 35 C 4.357045 3.628619 3.083119 3.153342 2.518976 36 H 3.670968 2.917113 2.764765 2.958745 2.727069 37 H 5.220146 4.997777 4.771669 5.203783 4.667258 38 H 7.053950 6.744678 6.074497 6.294509 5.388018 39 H 7.630629 7.017965 5.969805 5.792031 4.658508 40 H 6.656593 5.716726 4.518809 3.894792 2.709315 41 O 2.651269 2.262060 1.209043 2.409110 3.078201 42 H 1.090254 2.023328 3.238337 4.386303 5.437943 43 H 1.093030 2.088093 2.652703 4.054440 4.816765 44 H 1.093228 2.088421 2.650018 4.031138 5.161102 6 7 8 9 10 6 C 0.000000 7 C 1.388942 0.000000 8 C 2.433306 1.401421 0.000000 9 C 2.784750 2.408277 1.410067 0.000000 10 C 4.287587 3.787965 2.515766 1.505138 0.000000 11 O 4.986080 4.644193 3.465499 2.364469 1.354454 12 C 6.393955 5.983881 4.715225 3.690884 2.355395 13 H 6.935029 6.626239 5.437932 4.386425 3.238290 14 H 6.795382 6.171118 4.816744 4.054484 2.652668 15 H 6.730168 6.409501 5.161094 4.031116 2.649914 16 O 5.043890 4.393670 3.078374 2.409055 1.209057 17 C 3.780536 2.491027 1.488934 2.548702 2.963061 18 C 4.404705 3.058463 2.508860 3.686161 4.095057 19 C 5.756262 4.385143 3.793190 4.892013 5.031524 20 C 6.475945 5.105808 4.301478 5.228294 5.100095 21 C 6.072930 4.788898 3.799077 4.503949 4.249695 22 C 4.812916 3.615588 2.518977 3.153145 3.083000 23 H 4.845265 3.855810 2.727087 2.958516 2.764629 24 H 6.916232 5.690713 4.667245 5.203529 4.771433 25 H 7.540389 6.163033 5.388051 6.294390 6.074377 26 H 6.417748 5.080312 4.658533 5.792021 5.969791 27 H 4.104801 2.883361 2.709372 3.894911 4.518928 28 H 2.145864 1.086127 2.148022 3.392926 4.659705 29 H 1.086124 2.145861 3.411448 3.870525 5.372477 30 C 2.490971 3.780497 4.336236 3.832588 5.066988 31 C 3.058348 4.404537 5.191236 4.882626 6.183942 32 C 4.384997 5.756085 6.553752 6.171539 7.403905 33 C 5.105623 6.475784 7.144219 6.587933 7.687538 34 C 4.788738 6.072841 6.555892 5.859192 6.829874 35 C 3.615458 4.812866 5.195063 4.481739 5.483515 36 H 3.855676 4.845245 5.000046 4.163538 4.972295 37 H 5.690560 6.916179 7.305561 6.525481 7.354430 38 H 6.162840 7.540217 8.229847 7.663332 8.731615 39 H 5.080172 6.417540 7.302396 7.018154 8.282478 40 H 2.883264 4.104570 4.993667 4.894260 6.256415 41 O 4.393636 5.043994 4.703577 3.480078 3.854737 42 H 6.626112 6.934703 6.168917 4.830371 4.276469 43 H 6.171065 6.795219 6.305045 4.956702 4.848490 44 H 6.409516 6.730157 5.939808 4.530247 3.982051 11 12 13 14 15 11 O 0.000000 12 C 1.438107 0.000000 13 H 2.023340 1.090246 0.000000 14 H 2.088110 1.093021 1.796621 0.000000 15 H 2.088415 1.093215 1.797413 1.778727 0.000000 16 O 2.262036 2.651211 3.711375 2.629081 2.655580 17 C 3.904837 4.870719 5.655474 4.631152 5.404414 18 C 5.179102 6.035402 6.899437 5.691764 6.454547 19 C 6.010556 6.649601 7.500483 6.094867 7.110279 20 C 5.831302 6.280580 7.031716 5.571049 6.868224 21 C 4.740629 5.175595 5.820310 4.483302 5.898054 22 C 3.627914 4.356492 5.020523 3.915440 5.086204 23 H 2.916341 3.670474 4.174024 3.339409 4.540956 24 H 4.996763 5.219170 5.720221 4.419250 6.027851 25 H 6.743877 7.053079 7.772840 6.242437 7.637830 26 H 7.017465 7.630042 8.516480 7.058706 8.020030 27 H 5.716584 6.656392 7.555622 6.427219 6.959309 28 H 5.542186 6.832999 7.488758 6.897560 7.305145 29 H 6.053609 7.468683 7.979969 7.875639 7.800114 30 C 5.402224 6.717760 7.056715 7.450124 6.845857 31 C 6.393770 7.743456 7.965767 8.467803 7.984293 32 C 7.552098 8.840414 8.999739 9.637831 9.003289 33 C 7.859824 9.046913 9.231526 9.912438 9.044485 34 C 7.085899 8.196089 8.469596 9.069040 8.066600 35 C 5.834840 6.997692 7.359944 7.813434 6.909658 36 H 5.425775 6.479402 6.938536 7.282173 6.255928 37 H 7.618391 8.613051 8.898484 9.515214 8.353111 38 H 8.865382 10.012759 10.155149 10.908543 9.976132 39 H 8.373214 9.676268 9.774400 10.458943 9.907536 40 H 6.432369 7.826518 8.018421 8.468123 8.206445 41 O 3.438984 4.432159 4.453765 5.403074 4.542503 42 H 4.197867 4.265417 4.626007 5.164962 3.474448 43 H 4.607162 5.035323 5.165692 6.064129 4.549310 44 H 3.375951 3.483534 3.475239 4.549633 3.034644 16 17 18 19 20 16 O 0.000000 17 C 3.130986 0.000000 18 C 3.950051 1.403187 0.000000 19 C 4.715622 2.431733 1.394422 0.000000 20 C 4.815620 2.813328 2.418581 1.395714 0.000000 21 C 4.173877 2.431312 2.786361 2.412862 1.396113 22 C 3.282100 1.403856 2.413095 2.787151 2.418907 23 H 3.261400 2.157168 3.399193 3.873855 3.401938 24 H 4.728796 3.412108 3.873136 3.399873 2.157039 25 H 5.708784 3.899969 3.403938 2.157500 1.086642 26 H 5.554888 3.412384 2.150866 1.086784 2.156883 27 H 4.360651 2.155125 1.086666 2.153111 3.402053 28 H 5.141045 2.671559 2.829134 4.023394 4.855671 29 H 6.101522 4.636684 5.075709 6.387691 7.195034 30 C 5.947844 5.823043 6.630492 8.005682 8.629318 31 C 7.146600 6.630270 7.429958 8.774538 9.372695 32 C 8.347413 8.005496 8.774583 10.130580 10.757982 33 C 8.537335 8.629255 9.372880 10.758134 11.431125 34 C 7.570959 8.033553 8.759940 10.148901 10.839329 35 C 6.222205 6.665216 7.414280 8.797213 9.467036 36 H 5.561675 6.403024 7.111854 8.470391 9.148334 37 H 7.993450 8.756940 9.445778 10.826554 11.538529 38 H 9.571194 9.714341 10.442488 11.829185 12.514818 39 H 9.267552 8.711405 9.472370 10.798181 11.402604 40 H 7.268886 6.339183 7.148599 8.435364 8.975341 41 O 4.879122 5.948028 7.146860 8.347636 8.537516 42 H 4.452384 7.056093 7.965290 8.999091 9.230660 43 H 5.402052 7.449784 8.467567 9.637479 9.911957 44 H 4.542041 6.845721 7.984282 9.003155 9.044181 21 22 23 24 25 21 C 0.000000 22 C 1.393802 0.000000 23 H 2.151881 1.086841 0.000000 24 H 1.086821 2.150108 2.472099 0.000000 25 H 2.157807 3.404003 4.299182 2.487985 0.000000 26 H 3.400057 3.873904 4.960627 4.301403 2.488005 27 H 3.872927 3.398404 4.297889 4.959727 4.299903 28 H 4.764185 3.812123 4.248862 5.707871 5.845602 29 H 6.896362 5.704646 5.787732 7.757691 8.228256 30 C 8.033460 6.665095 6.402794 8.756736 9.714404 31 C 8.759596 7.413925 7.111392 9.445316 10.442299 32 C 10.148578 8.796884 8.469947 10.826101 11.829028 33 C 10.839148 9.466831 9.148005 11.538213 12.514818 34 C 10.271136 8.901883 8.618338 10.992255 11.923962 35 C 8.901923 7.538758 7.287565 9.635625 10.550796 36 H 8.618506 7.287682 7.083196 9.363836 10.218398 37 H 10.992384 9.635702 9.363781 11.717036 12.616542 38 H 11.923775 10.550588 10.218063 12.616215 13.598024 39 H 10.786396 9.460741 9.116015 11.435649 12.456868 40 H 8.350842 7.050727 6.745846 9.004483 10.019755 41 O 7.571086 6.222350 5.561798 7.993496 9.571366 42 H 8.468605 7.359055 6.937585 8.897309 10.154211 43 H 9.068482 7.812945 7.281659 9.514526 10.908013 44 H 8.066177 6.909307 6.255490 8.352513 9.975779 26 27 28 29 30 26 H 0.000000 27 H 2.474232 0.000000 28 H 4.585352 2.559225 0.000000 29 H 6.941886 4.642570 2.466389 0.000000 30 C 8.711680 6.339579 4.636632 2.671473 0.000000 31 C 9.472424 7.148798 5.075516 2.829039 1.403172 32 C 10.798290 8.435614 6.387466 4.023211 2.431699 33 C 11.402872 8.975722 7.194821 4.855395 2.813268 34 C 10.786831 8.351364 6.896232 4.763913 2.431273 35 C 9.461166 7.051244 5.704569 3.811901 1.403843 36 H 9.116550 6.746449 5.787692 4.248630 2.157157 37 H 11.436219 9.005110 7.757589 5.707577 3.412086 38 H 12.457148 10.020142 8.228023 5.845309 3.899911 39 H 11.458922 9.148002 6.941621 4.585201 3.412356 40 H 9.147843 6.939683 4.642319 2.559238 2.155117 41 O 9.267796 7.269210 6.101636 5.140939 3.130606 42 H 9.773828 8.018164 7.979620 7.488718 5.655935 43 H 10.458633 8.468032 7.875473 6.897562 4.631499 44 H 9.907462 8.206598 7.800102 7.305170 5.404572 31 32 33 34 35 31 C 0.000000 32 C 1.394434 0.000000 33 C 2.418583 1.395712 0.000000 34 C 2.786384 2.412879 1.396117 0.000000 35 C 2.413125 2.787175 2.418908 1.393804 0.000000 36 H 3.399210 3.873882 3.401960 2.151913 1.086844 37 H 3.873160 3.399880 2.157033 1.086822 2.150125 38 H 3.403947 2.157504 1.086643 2.157791 3.403993 39 H 2.150874 1.086784 2.156888 3.400074 3.873928 40 H 1.086662 2.153138 3.402064 3.872947 3.398421 41 O 3.949701 4.715236 4.815156 4.173379 3.281632 42 H 6.899958 7.501318 7.032827 5.821480 5.021361 43 H 5.692317 6.095659 5.571934 4.484064 3.915902 44 H 6.454684 7.110557 6.868639 5.898523 5.086557 36 37 38 39 40 36 H 0.000000 37 H 2.472165 0.000000 38 H 4.299196 2.487945 0.000000 39 H 4.960654 4.301406 2.488023 0.000000 40 H 4.297883 4.959748 4.299929 2.474266 0.000000 41 O 3.260936 4.728329 5.708329 5.554548 4.360412 42 H 4.174842 5.721670 7.774099 8.517307 7.555926 43 H 3.339601 4.420087 6.243426 7.059558 6.427697 44 H 4.541322 6.028470 7.638305 8.020288 6.959336 41 42 43 44 41 O 0.000000 42 H 3.711450 0.000000 43 H 2.629140 1.796606 0.000000 44 H 2.655742 1.797394 1.778702 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851694 3.546181 -0.797845 2 8 0 -1.211835 2.260544 -0.873153 3 6 0 -1.447620 1.441634 0.179673 4 6 0 -0.702784 0.140953 0.042498 5 6 0 -1.423447 -1.070947 0.057523 6 6 0 -0.694335 -2.267210 0.020918 7 6 0 0.693960 -2.267292 -0.021481 8 6 0 1.423255 -1.071134 -0.057769 9 6 0 0.702776 0.140876 -0.042594 10 6 0 1.447675 1.441557 -0.179694 11 8 0 1.212554 2.260269 0.873384 12 6 0 1.852613 3.545875 0.797933 13 1 0 1.560535 4.070278 1.708058 14 1 0 2.938322 3.429286 0.749580 15 1 0 1.514982 4.089053 -0.088680 16 8 0 2.176490 1.725126 -1.101776 17 6 0 2.910941 -1.131835 -0.052285 18 6 0 3.589111 -1.960921 -0.958728 19 6 0 4.979454 -2.063065 -0.928293 20 6 0 5.715459 -1.343976 0.014695 21 6 0 5.051252 -0.520951 0.926062 22 6 0 3.661784 -0.416040 0.893592 23 1 0 3.150073 0.211809 1.618287 24 1 0 5.615353 0.035690 1.669783 25 1 0 6.798811 -1.424665 0.039795 26 1 0 5.487950 -2.701494 -1.645886 27 1 0 3.021860 -2.509989 -1.705450 28 1 0 1.232868 -3.210268 -0.014667 29 1 0 -1.233355 -3.210117 0.013974 30 6 0 -2.911163 -1.131593 0.052256 31 6 0 -3.589150 -1.960707 0.958785 32 6 0 -4.979507 -2.062868 0.928521 33 6 0 -5.715628 -1.343761 -0.014358 34 6 0 -5.051562 -0.520695 -0.925797 35 6 0 -3.662086 -0.415784 -0.893528 36 1 0 -3.150440 0.212085 -1.618254 37 1 0 -5.615790 0.035933 -1.669433 38 1 0 -6.798983 -1.424455 -0.039344 39 1 0 -5.487901 -2.701325 1.646161 40 1 0 -3.021769 -2.509810 1.705378 41 8 0 -2.176873 1.725113 1.101418 42 1 0 -1.559116 4.070711 -1.707747 43 1 0 -2.937460 3.429813 -0.750036 44 1 0 -1.514456 4.089256 0.088996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675064 0.1363611 0.1075509 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.9630019545 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.44D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000002 0.000012 Ang= 0.00 deg. 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) = -1150.09570461 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001916 0.000001773 0.000000959 2 8 -0.000000640 0.000005977 -0.000018896 3 6 -0.000006039 0.000022453 0.000025407 4 6 0.000002410 -0.000010888 0.000002691 5 6 0.000012073 -0.000002198 -0.000002225 6 6 -0.000004245 -0.000005427 0.000009114 7 6 0.000003657 -0.000001072 0.000014550 8 6 -0.000016260 0.000001895 -0.000016266 9 6 0.000016099 -0.000000516 -0.000016186 10 6 0.000011473 0.000013744 0.000037097 11 8 -0.000028647 -0.000016174 -0.000030330 12 6 0.000037584 -0.000008697 0.000026454 13 1 -0.000005023 -0.000000294 -0.000005613 14 1 -0.000004076 0.000001381 -0.000001213 15 1 -0.000005184 0.000002957 -0.000006415 16 8 -0.000013319 0.000009605 0.000001552 17 6 -0.000006895 0.000000391 0.000009522 18 6 0.000016120 0.000003987 -0.000008031 19 6 -0.000008371 0.000001949 0.000006503 20 6 0.000000063 0.000003838 0.000007013 21 6 -0.000001227 -0.000002766 -0.000007658 22 6 -0.000000110 -0.000003321 -0.000003969 23 1 0.000001758 -0.000000683 -0.000002721 24 1 -0.000001893 0.000000174 0.000002194 25 1 -0.000001463 -0.000002048 -0.000000778 26 1 0.000001328 0.000000685 -0.000000018 27 1 -0.000000275 0.000000279 0.000000830 28 1 -0.000000166 0.000000909 -0.000000883 29 1 0.000000524 0.000001428 -0.000001386 30 6 -0.000025127 0.000004825 0.000008998 31 6 0.000003133 0.000001332 -0.000000206 32 6 0.000002806 -0.000005365 0.000000378 33 6 0.000007423 -0.000002389 -0.000000458 34 6 -0.000006755 0.000007690 -0.000001083 35 6 0.000007456 -0.000000364 -0.000010670 36 1 -0.000000065 0.000000901 -0.000000063 37 1 0.000001190 -0.000000936 -0.000000577 38 1 0.000000166 0.000000062 -0.000000427 39 1 0.000000321 -0.000000087 0.000000374 40 1 0.000000740 -0.000002823 -0.000000760 41 8 0.000009428 -0.000021198 -0.000015875 42 1 -0.000000121 -0.000000978 -0.000002055 43 1 -0.000000185 0.000000130 0.000000928 44 1 -0.000001582 -0.000000142 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037584 RMS 0.000009660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032700 RMS 0.000006136 Search for a local minimum. Step number 33 out of a maximum of 228 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.41D-07 DEPred=-1.44D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 4.42D-03 DXMaxT set to 7.32D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 -1 1 ITU= 1 0 1 1 0 0 0 -1 0 1 0 0 0 Eigenvalues --- 0.00328 0.00366 0.00370 0.00501 0.00611 Eigenvalues --- 0.00897 0.01294 0.01341 0.01377 0.01525 Eigenvalues --- 0.01609 0.01673 0.01724 0.01746 0.01759 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01769 0.01770 Eigenvalues --- 0.01772 0.01784 0.01802 0.01826 0.01843 Eigenvalues --- 0.01977 0.02198 0.02264 0.02540 0.02868 Eigenvalues --- 0.06319 0.07159 0.09875 0.09915 0.10354 Eigenvalues --- 0.10398 0.14553 0.15403 0.15800 0.15961 Eigenvalues --- 0.15984 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16014 0.16022 0.16033 Eigenvalues --- 0.16069 0.16236 0.16327 0.16391 0.18050 Eigenvalues --- 0.19419 0.19792 0.21985 0.21999 0.22016 Eigenvalues --- 0.22098 0.22398 0.22705 0.23208 0.23642 Eigenvalues --- 0.24148 0.24781 0.25018 0.25106 0.25691 Eigenvalues --- 0.25927 0.26471 0.27314 0.27737 0.28675 Eigenvalues --- 0.28702 0.30489 0.32037 0.32400 0.32749 Eigenvalues --- 0.32975 0.34680 0.34777 0.34790 0.34808 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34817 0.34823 Eigenvalues --- 0.34829 0.34839 0.34871 0.34897 0.35507 Eigenvalues --- 0.38220 0.38258 0.38547 0.38732 0.40638 Eigenvalues --- 0.41011 0.41584 0.41682 0.41744 0.41780 Eigenvalues --- 0.41811 0.41849 0.41904 0.41942 0.44046 Eigenvalues --- 0.46029 0.49422 0.51347 0.54300 0.74762 Eigenvalues --- 0.80239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.21737285D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04374 0.06263 -0.15587 -0.02309 0.08409 RFO-DIIS coefs: 0.00145 -0.02765 0.01471 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026958 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71750 -0.00000 -0.00001 0.00000 -0.00001 2.71749 R2 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R3 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R4 2.06590 0.00000 0.00000 0.00000 0.00000 2.06591 R5 2.55962 0.00001 0.00002 -0.00000 0.00002 2.55964 R6 2.84425 0.00001 -0.00002 0.00003 0.00001 2.84426 R7 2.28476 0.00003 0.00002 0.00002 0.00003 2.28479 R8 2.66464 0.00000 -0.00001 0.00001 0.00001 2.66464 R9 2.66099 0.00000 -0.00002 0.00001 -0.00001 2.66098 R10 2.64831 0.00001 0.00000 0.00001 0.00002 2.64833 R11 2.81373 -0.00001 0.00000 -0.00002 -0.00002 2.81371 R12 2.62472 0.00000 0.00001 0.00000 0.00001 2.62473 R13 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05248 R14 2.64830 0.00001 0.00001 0.00001 0.00002 2.64832 R15 2.05248 -0.00000 -0.00000 -0.00000 -0.00001 2.05248 R16 2.66464 -0.00000 -0.00002 0.00003 0.00000 2.66465 R17 2.81368 0.00000 0.00002 0.00001 0.00003 2.81370 R18 2.84430 -0.00000 -0.00002 -0.00002 -0.00003 2.84427 R19 2.55955 0.00003 0.00007 0.00001 0.00008 2.55963 R20 2.28479 0.00002 -0.00000 0.00001 0.00001 2.28479 R21 2.71763 -0.00003 -0.00006 -0.00005 -0.00011 2.71751 R22 2.06027 0.00000 0.00000 0.00001 0.00001 2.06028 R23 2.06551 0.00000 0.00001 0.00000 0.00001 2.06552 R24 2.06588 0.00001 0.00001 0.00001 0.00002 2.06590 R25 2.65164 -0.00000 -0.00001 0.00000 -0.00001 2.65163 R26 2.65290 0.00000 -0.00000 0.00001 0.00000 2.65291 R27 2.63508 0.00001 0.00002 0.00001 0.00003 2.63510 R28 2.05350 0.00000 -0.00000 0.00000 -0.00000 2.05350 R29 2.63752 0.00000 -0.00000 0.00001 0.00000 2.63752 R30 2.05372 0.00000 -0.00000 0.00000 -0.00000 2.05372 R31 2.63827 0.00001 0.00001 0.00000 0.00002 2.63829 R32 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R33 2.63390 0.00000 0.00000 0.00000 0.00000 2.63391 R34 2.05379 0.00000 -0.00000 0.00000 0.00000 2.05380 R35 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R36 2.65161 0.00001 -0.00000 0.00002 0.00002 2.65163 R37 2.65288 0.00001 0.00001 0.00002 0.00003 2.65290 R38 2.63510 0.00001 0.00000 0.00000 0.00001 2.63511 R39 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 R40 2.63751 0.00000 0.00000 0.00000 0.00000 2.63752 R41 2.05372 0.00000 0.00000 -0.00000 0.00000 2.05372 R42 2.63828 0.00001 0.00001 0.00001 0.00001 2.63829 R43 2.05346 0.00000 0.00000 -0.00000 0.00000 2.05346 R44 2.63391 0.00000 -0.00001 0.00000 -0.00000 2.63391 R45 2.05380 0.00000 -0.00000 -0.00000 -0.00000 2.05380 R46 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A1 1.84108 0.00000 0.00001 0.00000 0.00001 1.84110 A2 1.92741 -0.00000 0.00001 -0.00001 -0.00000 1.92741 A3 1.92766 -0.00000 0.00000 -0.00001 -0.00001 1.92766 A4 1.93296 -0.00000 0.00000 0.00000 0.00000 1.93296 A5 1.93397 -0.00000 -0.00001 -0.00000 -0.00002 1.93395 A6 1.90057 0.00000 -0.00001 0.00002 0.00001 1.90058 A7 2.00684 -0.00000 -0.00000 -0.00001 -0.00001 2.00682 A8 1.94495 0.00003 0.00002 0.00008 0.00010 1.94505 A9 2.16015 -0.00001 0.00001 -0.00004 -0.00003 2.16012 A10 2.17802 -0.00001 -0.00003 -0.00004 -0.00007 2.17795 A11 2.08155 -0.00001 -0.00000 -0.00004 -0.00004 2.08151 A12 2.09384 0.00002 0.00001 0.00004 0.00006 2.09390 A13 2.10685 -0.00001 -0.00001 -0.00001 -0.00002 2.10683 A14 2.05722 0.00000 0.00001 -0.00000 0.00001 2.05723 A15 2.14793 -0.00001 -0.00001 -0.00005 -0.00005 2.14788 A16 2.07713 0.00001 -0.00001 0.00005 0.00004 2.07717 A17 2.11867 0.00000 -0.00000 0.00001 0.00000 2.11867 A18 2.07490 -0.00000 -0.00001 -0.00001 -0.00001 2.07488 A19 2.08955 0.00000 0.00001 -0.00000 0.00001 2.08956 A20 2.11870 -0.00001 -0.00002 -0.00000 -0.00002 2.11868 A21 2.08955 0.00000 0.00000 0.00001 0.00001 2.08956 A22 2.07486 0.00000 0.00002 -0.00001 0.00001 2.07487 A23 2.05722 0.00000 0.00001 -0.00001 0.00000 2.05722 A24 2.07724 -0.00001 -0.00004 -0.00002 -0.00006 2.07718 A25 2.14782 0.00000 0.00003 0.00003 0.00006 2.14787 A26 2.10681 0.00000 0.00001 0.00001 0.00002 2.10683 A27 2.09377 0.00003 0.00006 0.00003 0.00009 2.09386 A28 2.08166 -0.00003 -0.00007 -0.00003 -0.00010 2.08155 A29 1.94509 -0.00001 -0.00006 0.00001 -0.00005 1.94504 A30 2.17788 0.00001 0.00008 -0.00001 0.00007 2.17795 A31 2.16015 -0.00000 -0.00002 -0.00000 -0.00002 2.16013 A32 2.00679 0.00000 0.00001 0.00001 0.00002 2.00681 A33 1.84103 0.00001 0.00003 0.00003 0.00005 1.84108 A34 1.92736 0.00000 0.00004 -0.00000 0.00004 1.92740 A35 1.92759 0.00001 0.00003 0.00003 0.00006 1.92764 A36 1.93301 -0.00000 -0.00002 -0.00001 -0.00003 1.93298 A37 1.93403 -0.00001 -0.00004 -0.00002 -0.00006 1.93397 A38 1.90064 -0.00001 -0.00003 -0.00002 -0.00005 1.90060 A39 2.09973 -0.00001 -0.00004 -0.00001 -0.00005 2.09968 A40 2.11307 -0.00000 0.00000 0.00001 0.00001 2.11309 A41 2.06920 0.00001 0.00003 0.00000 0.00003 2.06923 A42 2.10723 -0.00000 -0.00001 -0.00000 -0.00002 2.10721 A43 2.08307 0.00000 0.00001 0.00000 0.00001 2.08308 A44 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A45 2.09763 -0.00000 -0.00001 0.00000 -0.00001 2.09762 A46 2.08879 -0.00000 0.00000 -0.00001 -0.00000 2.08879 A47 2.09675 0.00000 0.00000 0.00001 0.00001 2.09676 A48 2.08735 0.00000 0.00001 0.00000 0.00001 2.08736 A49 2.09796 0.00000 -0.00000 0.00002 0.00001 2.09797 A50 2.09787 -0.00000 -0.00001 -0.00002 -0.00003 2.09785 A51 2.09837 -0.00000 -0.00000 -0.00000 -0.00000 2.09837 A52 2.09637 -0.00000 -0.00001 -0.00001 -0.00002 2.09635 A53 2.08842 0.00000 0.00001 0.00001 0.00002 2.08844 A54 2.10656 -0.00000 -0.00002 -0.00000 -0.00002 2.10654 A55 2.08518 -0.00000 0.00000 -0.00000 -0.00000 2.08517 A56 2.09129 0.00000 0.00002 0.00001 0.00002 2.09131 A57 2.09967 0.00000 -0.00001 0.00002 0.00002 2.09968 A58 2.11306 0.00000 0.00001 0.00001 0.00002 2.11307 A59 2.06927 -0.00001 -0.00000 -0.00003 -0.00003 2.06924 A60 2.10719 0.00000 0.00000 0.00002 0.00002 2.10721 A61 2.08308 0.00000 -0.00000 0.00000 0.00000 2.08308 A62 2.09266 -0.00000 -0.00000 -0.00002 -0.00002 2.09264 A63 2.09762 0.00000 -0.00000 0.00000 -0.00000 2.09762 A64 2.08879 -0.00000 0.00001 -0.00000 0.00000 2.08879 A65 2.09676 -0.00000 -0.00001 0.00000 -0.00000 2.09676 A66 2.08737 -0.00000 0.00000 -0.00001 -0.00001 2.08737 A67 2.09797 0.00000 -0.00000 0.00001 0.00001 2.09798 A68 2.09784 0.00000 0.00000 -0.00000 0.00000 2.09784 A69 2.09837 0.00000 -0.00000 0.00001 0.00000 2.09837 A70 2.09635 -0.00000 -0.00001 -0.00001 -0.00001 2.09634 A71 2.08844 0.00000 0.00001 -0.00000 0.00001 2.08845 A72 2.10652 0.00000 0.00001 0.00001 0.00002 2.10653 A73 2.08517 -0.00000 -0.00000 -0.00000 -0.00001 2.08517 A74 2.09133 -0.00000 -0.00000 -0.00001 -0.00001 2.09132 D1 3.13863 -0.00000 0.00006 0.00006 0.00011 3.13874 D2 -1.05529 0.00000 0.00007 0.00006 0.00012 -1.05517 D3 1.04802 0.00000 0.00006 0.00006 0.00013 1.04815 D4 -3.10620 -0.00000 -0.00000 -0.00000 -0.00001 -3.10621 D5 0.04720 0.00000 0.00002 -0.00004 -0.00002 0.04718 D6 -2.14082 0.00000 0.00017 0.00005 0.00022 -2.14060 D7 1.04709 0.00000 0.00012 0.00009 0.00021 1.04730 D8 0.98882 0.00000 0.00015 0.00009 0.00023 0.98905 D9 -2.10646 0.00000 0.00009 0.00013 0.00022 -2.10623 D10 -3.06611 0.00000 -0.00000 0.00012 0.00012 -3.06599 D11 0.12184 0.00000 0.00013 -0.00000 0.00013 0.12196 D12 0.02881 0.00000 0.00005 0.00007 0.00013 0.02894 D13 -3.06643 0.00000 0.00019 -0.00005 0.00014 -3.06629 D14 3.04762 -0.00000 0.00004 -0.00012 -0.00008 3.04754 D15 -0.14104 -0.00000 0.00009 -0.00009 -0.00000 -0.14104 D16 -0.04697 -0.00000 -0.00002 -0.00007 -0.00009 -0.04706 D17 3.04755 0.00000 0.00004 -0.00005 -0.00001 3.04754 D18 0.00605 -0.00000 -0.00005 -0.00004 -0.00009 0.00596 D19 -3.12282 0.00000 0.00004 -0.00007 -0.00003 -3.12286 D20 3.10323 -0.00000 -0.00018 0.00007 -0.00010 3.10312 D21 -0.02565 -0.00000 -0.00009 0.00004 -0.00005 -0.02569 D22 -2.30800 -0.00000 -0.00005 -0.00003 -0.00008 -2.30808 D23 0.88674 -0.00000 -0.00000 -0.00012 -0.00012 0.88662 D24 0.88045 0.00000 0.00009 -0.00015 -0.00006 0.88038 D25 -2.20800 -0.00000 0.00013 -0.00024 -0.00011 -2.20811 D26 -0.02369 0.00000 0.00001 -0.00000 0.00000 -0.02369 D27 3.10495 0.00000 0.00006 -0.00002 0.00004 3.10498 D28 3.10508 -0.00000 -0.00008 0.00003 -0.00005 3.10502 D29 -0.04947 -0.00000 -0.00003 0.00001 -0.00002 -0.04949 D30 0.00591 0.00000 0.00003 0.00001 0.00004 0.00595 D31 3.10304 0.00000 -0.00000 0.00006 0.00006 3.10310 D32 -3.12283 -0.00000 -0.00002 0.00003 0.00001 -3.12283 D33 -0.02570 -0.00000 -0.00005 0.00008 0.00003 -0.02568 D34 0.02895 -0.00000 -0.00003 0.00003 0.00000 0.02895 D35 -3.06590 -0.00000 -0.00008 0.00000 -0.00008 -3.06598 D36 -3.06625 -0.00000 0.00001 -0.00003 -0.00001 -3.06627 D37 0.12208 -0.00000 -0.00004 -0.00005 -0.00009 0.12199 D38 0.88032 -0.00000 0.00003 -0.00004 -0.00001 0.88031 D39 -2.20819 -0.00000 0.00010 -0.00009 0.00001 -2.20818 D40 -2.30817 -0.00000 -0.00001 0.00002 0.00001 -2.30817 D41 0.88651 -0.00000 0.00006 -0.00004 0.00002 0.88653 D42 1.04760 0.00000 -0.00028 -0.00003 -0.00031 1.04729 D43 -2.10591 -0.00000 -0.00027 -0.00004 -0.00031 -2.10622 D44 -2.14038 0.00000 -0.00023 -0.00000 -0.00023 -2.14062 D45 0.98929 -0.00000 -0.00022 -0.00001 -0.00023 0.98906 D46 -3.10618 -0.00000 -0.00002 0.00003 0.00001 -3.10617 D47 0.04719 0.00000 -0.00003 0.00004 0.00001 0.04719 D48 3.13857 0.00000 0.00009 0.00008 0.00017 3.13874 D49 -1.05535 0.00000 0.00010 0.00008 0.00018 -1.05517 D50 1.04797 0.00000 0.00011 0.00007 0.00018 1.04816 D51 -3.09922 0.00000 0.00006 -0.00002 0.00004 -3.09918 D52 0.06679 -0.00000 0.00004 -0.00002 0.00002 0.06681 D53 -0.00939 0.00000 -0.00001 0.00003 0.00002 -0.00937 D54 -3.12657 0.00000 -0.00003 0.00003 0.00000 -3.12656 D55 3.09590 -0.00000 -0.00007 0.00004 -0.00003 3.09587 D56 -0.02643 -0.00000 -0.00006 0.00004 -0.00003 -0.02646 D57 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D58 -3.11585 -0.00000 0.00001 -0.00001 -0.00001 -3.11585 D59 0.00684 -0.00000 0.00001 -0.00001 -0.00000 0.00684 D60 -3.12924 -0.00000 0.00001 -0.00003 -0.00002 -3.12926 D61 3.12388 0.00000 0.00003 -0.00001 0.00002 3.12390 D62 -0.01220 0.00000 0.00003 -0.00003 -0.00000 -0.01220 D63 -0.00118 -0.00000 -0.00000 -0.00003 -0.00003 -0.00122 D64 3.13975 -0.00000 -0.00001 -0.00002 -0.00003 3.13973 D65 3.13487 -0.00000 -0.00000 -0.00001 -0.00001 3.13485 D66 -0.00738 0.00000 -0.00001 0.00000 -0.00001 -0.00739 D67 -0.00171 0.00000 -0.00000 0.00005 0.00005 -0.00166 D68 3.13181 0.00000 -0.00001 0.00001 -0.00000 3.13180 D69 3.14054 0.00000 0.00000 0.00004 0.00004 3.14058 D70 -0.00913 -0.00000 -0.00000 -0.00001 -0.00001 -0.00914 D71 -0.00101 -0.00000 0.00000 -0.00003 -0.00003 -0.00103 D72 3.12125 -0.00000 0.00000 -0.00003 -0.00003 3.12123 D73 -3.13456 0.00000 0.00001 0.00002 0.00002 -3.13453 D74 -0.01230 0.00000 0.00000 0.00002 0.00002 -0.01227 D75 -3.09916 -0.00000 0.00004 -0.00004 -0.00001 -3.09916 D76 0.06679 0.00000 0.00004 -0.00001 0.00003 0.06682 D77 -0.00939 0.00000 -0.00001 0.00004 0.00004 -0.00936 D78 -3.12663 0.00000 -0.00000 0.00008 0.00008 -3.12655 D79 3.09586 -0.00000 -0.00004 0.00002 -0.00002 3.09584 D80 -0.02651 0.00000 -0.00002 0.00005 0.00003 -0.02648 D81 0.00651 -0.00000 0.00001 -0.00007 -0.00006 0.00645 D82 -3.11586 -0.00000 0.00003 -0.00004 -0.00001 -3.11588 D83 0.00682 0.00000 -0.00000 0.00002 0.00001 0.00684 D84 -3.12925 -0.00000 0.00001 -0.00003 -0.00001 -3.12927 D85 3.12393 -0.00000 -0.00001 -0.00002 -0.00003 3.12390 D86 -0.01215 -0.00000 0.00001 -0.00006 -0.00005 -0.01220 D87 -0.00118 -0.00000 0.00001 -0.00005 -0.00004 -0.00122 D88 3.13975 -0.00000 0.00001 -0.00004 -0.00002 3.13973 D89 3.13487 -0.00000 -0.00000 -0.00001 -0.00001 3.13486 D90 -0.00739 0.00000 -0.00000 0.00001 0.00001 -0.00738 D91 -0.00168 0.00000 -0.00001 0.00003 0.00001 -0.00167 D92 3.13179 0.00000 0.00000 0.00002 0.00003 3.13181 D93 3.14057 -0.00000 -0.00001 0.00001 -0.00000 3.14057 D94 -0.00914 0.00000 0.00000 0.00000 0.00001 -0.00913 D95 -0.00105 0.00000 0.00000 0.00004 0.00004 -0.00101 D96 3.12126 -0.00000 -0.00002 0.00001 -0.00001 3.12125 D97 -3.13455 0.00000 -0.00001 0.00004 0.00003 -3.13453 D98 -0.01225 -0.00000 -0.00003 0.00001 -0.00002 -0.01227 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.531666D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.438 -DE/DX = 0.0 ! ! R2 R(1,42) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,43) 1.093 -DE/DX = 0.0 ! ! R4 R(1,44) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3545 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5051 -DE/DX = 0.0 ! ! R7 R(3,41) 1.209 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4101 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4081 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4014 -DE/DX = 0.0 ! ! R11 R(5,30) 1.489 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3889 -DE/DX = 0.0 ! ! R13 R(6,29) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4014 -DE/DX = 0.0 ! ! R15 R(7,28) 1.0861 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4101 -DE/DX = 0.0 ! ! R17 R(8,17) 1.4889 -DE/DX = 0.0 ! ! R18 R(9,10) 1.5051 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3545 -DE/DX = 0.0 ! ! R20 R(10,16) 1.2091 -DE/DX = 0.0 ! ! R21 R(11,12) 1.4381 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,14) 1.093 -DE/DX = 0.0 ! ! R24 R(12,15) 1.0932 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4032 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4039 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3944 -DE/DX = 0.0 ! ! R28 R(18,27) 1.0867 -DE/DX = 0.0 ! ! R29 R(19,20) 1.3957 -DE/DX = 0.0 ! ! R30 R(19,26) 1.0868 -DE/DX = 0.0 ! ! R31 R(20,21) 1.3961 -DE/DX = 0.0 ! ! R32 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R33 R(21,22) 1.3938 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0868 -DE/DX = 0.0 ! ! R35 R(22,23) 1.0868 -DE/DX = 0.0 ! ! R36 R(30,31) 1.4032 -DE/DX = 0.0 ! ! R37 R(30,35) 1.4038 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3944 -DE/DX = 0.0 ! ! R39 R(31,40) 1.0867 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3957 -DE/DX = 0.0 ! ! R41 R(32,39) 1.0868 -DE/DX = 0.0 ! ! R42 R(33,34) 1.3961 -DE/DX = 0.0 ! ! R43 R(33,38) 1.0866 -DE/DX = 0.0 ! ! R44 R(34,35) 1.3938 -DE/DX = 0.0 ! ! R45 R(34,37) 1.0868 -DE/DX = 0.0 ! ! R46 R(35,36) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,42) 105.4863 -DE/DX = 0.0 ! ! A2 A(2,1,43) 110.4326 -DE/DX = 0.0 ! ! A3 A(2,1,44) 110.447 -DE/DX = 0.0 ! ! A4 A(42,1,43) 110.7505 -DE/DX = 0.0 ! ! A5 A(42,1,44) 110.8082 -DE/DX = 0.0 ! ! A6 A(43,1,44) 108.8949 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9832 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.4373 -DE/DX = 0.0 ! ! A9 A(2,3,41) 123.7676 -DE/DX = 0.0 ! ! A10 A(4,3,41) 124.7914 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.2641 -DE/DX = 0.0 ! ! A12 A(3,4,9) 119.9683 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.7137 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.8699 -DE/DX = 0.0 ! ! A15 A(4,5,30) 123.0674 -DE/DX = 0.0 ! ! A16 A(6,5,30) 119.0105 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.3906 -DE/DX = 0.0 ! ! A18 A(5,6,29) 118.8828 -DE/DX = 0.0 ! ! A19 A(7,6,29) 119.7226 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3923 -DE/DX = 0.0 ! ! A21 A(6,7,28) 119.7227 -DE/DX = 0.0 ! ! A22 A(8,7,28) 118.881 -DE/DX = 0.0 ! ! A23 A(7,8,9) 117.8701 -DE/DX = 0.0 ! ! A24 A(7,8,17) 119.017 -DE/DX = 0.0 ! ! A25 A(9,8,17) 123.0607 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.7116 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.9641 -DE/DX = 0.0 ! ! A28 A(8,9,10) 119.2701 -DE/DX = 0.0 ! ! A29 A(9,10,11) 111.4456 -DE/DX = 0.0 ! ! A30 A(9,10,16) 124.7832 -DE/DX = 0.0 ! ! A31 A(11,10,16) 123.7674 -DE/DX = 0.0 ! ! A32 A(10,11,12) 114.9804 -DE/DX = 0.0 ! ! A33 A(11,12,13) 105.4832 -DE/DX = 0.0 ! ! A34 A(11,12,14) 110.4297 -DE/DX = 0.0 ! ! A35 A(11,12,15) 110.4425 -DE/DX = 0.0 ! ! A36 A(13,12,14) 110.7533 -DE/DX = 0.0 ! ! A37 A(13,12,15) 110.8117 -DE/DX = 0.0 ! ! A38 A(14,12,15) 108.8988 -DE/DX = 0.0 ! ! A39 A(8,17,18) 120.3055 -DE/DX = 0.0 ! ! A40 A(8,17,22) 121.0703 -DE/DX = 0.0 ! ! A41 A(18,17,22) 118.5562 -DE/DX = 0.0 ! ! A42 A(17,18,19) 120.7354 -DE/DX = 0.0 ! ! A43 A(17,18,27) 119.3511 -DE/DX = 0.0 ! ! A44 A(19,18,27) 119.8987 -DE/DX = 0.0 ! ! A45 A(18,19,20) 120.1852 -DE/DX = 0.0 ! ! A46 A(18,19,26) 119.6791 -DE/DX = 0.0 ! ! A47 A(20,19,26) 120.135 -DE/DX = 0.0 ! ! A48 A(19,20,21) 119.5964 -DE/DX = 0.0 ! ! A49 A(19,20,25) 120.2043 -DE/DX = 0.0 ! ! A50 A(21,20,25) 120.1993 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.2279 -DE/DX = 0.0 ! ! A52 A(20,21,24) 120.113 -DE/DX = 0.0 ! ! A53 A(22,21,24) 119.6575 -DE/DX = 0.0 ! ! A54 A(17,22,21) 120.697 -DE/DX = 0.0 ! ! A55 A(17,22,23) 119.4718 -DE/DX = 0.0 ! ! A56 A(21,22,23) 119.8221 -DE/DX = 0.0 ! ! A57 A(5,30,31) 120.3021 -DE/DX = 0.0 ! ! A58 A(5,30,35) 121.0692 -DE/DX = 0.0 ! ! A59 A(31,30,35) 118.5606 -DE/DX = 0.0 ! ! A60 A(30,31,32) 120.7329 -DE/DX = 0.0 ! ! A61 A(30,31,40) 119.3518 -DE/DX = 0.0 ! ! A62 A(32,31,40) 119.9005 -DE/DX = 0.0 ! ! A63 A(31,32,33) 120.1847 -DE/DX = 0.0 ! ! A64 A(31,32,39) 119.6789 -DE/DX = 0.0 ! ! A65 A(33,32,39) 120.1357 -DE/DX = 0.0 ! ! A66 A(32,33,34) 119.5977 -DE/DX = 0.0 ! ! A67 A(32,33,38) 120.2048 -DE/DX = 0.0 ! ! A68 A(34,33,38) 120.1975 -DE/DX = 0.0 ! ! A69 A(33,34,35) 120.2275 -DE/DX = 0.0 ! ! A70 A(33,34,37) 120.1121 -DE/DX = 0.0 ! ! A71 A(35,34,37) 119.6587 -DE/DX = 0.0 ! ! A72 A(30,35,34) 120.6946 -DE/DX = 0.0 ! ! A73 A(30,35,36) 119.4716 -DE/DX = 0.0 ! ! A74 A(34,35,36) 119.8246 -DE/DX = 0.0 ! ! D1 D(42,1,2,3) 179.83 -DE/DX = 0.0 ! ! D2 D(43,1,2,3) -60.4639 -DE/DX = 0.0 ! ! D3 D(44,1,2,3) 60.0474 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -177.9722 -DE/DX = 0.0 ! ! D5 D(1,2,3,41) 2.7043 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -122.66 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 59.9937 -DE/DX = 0.0 ! ! D8 D(41,3,4,5) 56.6552 -DE/DX = 0.0 ! ! D9 D(41,3,4,9) -120.691 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -175.675 -DE/DX = 0.0 ! ! D11 D(3,4,5,30) 6.9806 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 1.6509 -DE/DX = 0.0 ! ! D13 D(9,4,5,30) -175.6934 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 174.6158 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -8.081 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -2.6914 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 174.6118 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.3465 -DE/DX = 0.0 ! ! D19 D(4,5,6,29) -178.9247 -DE/DX = 0.0 ! ! D20 D(30,5,6,7) 177.8017 -DE/DX = 0.0 ! ! D21 D(30,5,6,29) -1.4694 -DE/DX = 0.0 ! ! D22 D(4,5,30,31) -132.2387 -DE/DX = 0.0 ! ! D23 D(4,5,30,35) 50.8064 -DE/DX = 0.0 ! ! D24 D(6,5,30,31) 50.4458 -DE/DX = 0.0 ! ! D25 D(6,5,30,35) -126.5091 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) -1.3573 -DE/DX = 0.0 ! ! D27 D(5,6,7,28) 177.9004 -DE/DX = 0.0 ! ! D28 D(29,6,7,8) 177.9078 -DE/DX = 0.0 ! ! D29 D(29,6,7,28) -2.8344 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.3386 -DE/DX = 0.0 ! ! D31 D(6,7,8,17) 177.7913 -DE/DX = 0.0 ! ! D32 D(28,7,8,9) -178.9252 -DE/DX = 0.0 ! ! D33 D(28,7,8,17) -1.4725 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 1.6587 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -175.663 -DE/DX = 0.0 ! ! D36 D(17,8,9,4) -175.6833 -DE/DX = 0.0 ! ! D37 D(17,8,9,10) 6.9949 -DE/DX = 0.0 ! ! D38 D(7,8,17,18) 50.4384 -DE/DX = 0.0 ! ! D39 D(7,8,17,22) -126.5199 -DE/DX = 0.0 ! ! D40 D(9,8,17,18) -132.2485 -DE/DX = 0.0 ! ! D41 D(9,8,17,22) 50.7931 -DE/DX = 0.0 ! ! D42 D(4,9,10,11) 60.0229 -DE/DX = 0.0 ! ! D43 D(4,9,10,16) -120.6598 -DE/DX = 0.0 ! ! D44 D(8,9,10,11) -122.6349 -DE/DX = 0.0 ! ! D45 D(8,9,10,16) 56.6824 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) -177.9709 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 2.7036 -DE/DX = 0.0 ! ! D48 D(10,11,12,13) 179.827 -DE/DX = 0.0 ! ! D49 D(10,11,12,14) -60.4669 -DE/DX = 0.0 ! ! D50 D(10,11,12,15) 60.0445 -DE/DX = 0.0 ! ! D51 D(8,17,18,19) -177.572 -DE/DX = 0.0 ! ! D52 D(8,17,18,27) 3.827 -DE/DX = 0.0 ! ! D53 D(22,17,18,19) -0.538 -DE/DX = 0.0 ! ! D54 D(22,17,18,27) -179.139 -DE/DX = 0.0 ! ! D55 D(8,17,22,21) 177.3817 -DE/DX = 0.0 ! ! D56 D(8,17,22,23) -1.5145 -DE/DX = 0.0 ! ! D57 D(18,17,22,21) 0.3714 -DE/DX = 0.0 ! ! D58 D(18,17,22,23) -178.5249 -DE/DX = 0.0 ! ! D59 D(17,18,19,20) 0.3917 -DE/DX = 0.0 ! ! D60 D(17,18,19,26) -179.2923 -DE/DX = 0.0 ! ! D61 D(27,18,19,20) 178.9851 -DE/DX = 0.0 ! ! D62 D(27,18,19,26) -0.6988 -DE/DX = 0.0 ! ! D63 D(18,19,20,21) -0.0678 -DE/DX = 0.0 ! ! D64 D(18,19,20,25) 179.8946 -DE/DX = 0.0 ! ! D65 D(26,19,20,21) 179.6147 -DE/DX = 0.0 ! ! D66 D(26,19,20,25) -0.4229 -DE/DX = 0.0 ! ! D67 D(19,20,21,22) -0.0978 -DE/DX = 0.0 ! ! D68 D(19,20,21,24) 179.4392 -DE/DX = 0.0 ! ! D69 D(25,20,21,22) 179.9398 -DE/DX = 0.0 ! ! D70 D(25,20,21,24) -0.5232 -DE/DX = 0.0 ! ! D71 D(20,21,22,17) -0.0578 -DE/DX = 0.0 ! ! D72 D(20,21,22,23) 178.8346 -DE/DX = 0.0 ! ! D73 D(24,21,22,17) -179.5969 -DE/DX = 0.0 ! ! D74 D(24,21,22,23) -0.7045 -DE/DX = 0.0 ! ! D75 D(5,30,31,32) -177.5686 -DE/DX = 0.0 ! ! D76 D(5,30,31,40) 3.8269 -DE/DX = 0.0 ! ! D77 D(35,30,31,32) -0.5382 -DE/DX = 0.0 ! ! D78 D(35,30,31,40) -179.1427 -DE/DX = 0.0 ! ! D79 D(5,30,35,34) 177.3798 -DE/DX = 0.0 ! ! D80 D(5,30,35,36) -1.5191 -DE/DX = 0.0 ! ! D81 D(31,30,35,34) 0.3731 -DE/DX = 0.0 ! ! D82 D(31,30,35,36) -178.5258 -DE/DX = 0.0 ! ! D83 D(30,31,32,33) 0.391 -DE/DX = 0.0 ! ! D84 D(30,31,32,39) -179.293 -DE/DX = 0.0 ! ! D85 D(40,31,32,33) 178.9879 -DE/DX = 0.0 ! ! D86 D(40,31,32,39) -0.6961 -DE/DX = 0.0 ! ! D87 D(31,32,33,34) -0.0678 -DE/DX = 0.0 ! ! D88 D(31,32,33,38) 179.8943 -DE/DX = 0.0 ! ! D89 D(39,32,33,34) 179.6148 -DE/DX = 0.0 ! ! D90 D(39,32,33,38) -0.4232 -DE/DX = 0.0 ! ! D91 D(32,33,34,35) -0.0963 -DE/DX = 0.0 ! ! D92 D(32,33,34,37) 179.4382 -DE/DX = 0.0 ! ! D93 D(38,33,34,35) 179.9417 -DE/DX = 0.0 ! ! D94 D(38,33,34,37) -0.5239 -DE/DX = 0.0 ! ! D95 D(33,34,35,30) -0.0602 -DE/DX = 0.0 ! ! D96 D(33,34,35,36) 178.8348 -DE/DX = 0.0 ! ! D97 D(37,34,35,30) -179.5968 -DE/DX = 0.0 ! ! D98 D(37,34,35,36) -0.7017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563333 0.994433 0.153625 2 8 0 0.640191 0.997103 1.589606 3 6 0 1.205926 -0.106498 2.134272 4 6 0 1.201219 -0.041921 3.637993 5 6 0 2.422604 -0.138936 4.335910 6 6 0 2.376398 -0.168472 5.736260 7 6 0 1.169671 -0.111809 6.421650 8 6 0 -0.050669 0.005548 5.742696 9 6 0 -0.018862 0.057530 4.333946 10 6 0 -1.300115 0.282096 3.576712 11 8 0 -1.538550 -0.720985 2.698349 12 6 0 -2.723570 -0.559959 1.899630 13 1 0 -2.762395 -1.439064 1.255966 14 1 0 -3.609508 -0.507651 2.537651 15 1 0 -2.661402 0.354858 1.304346 16 8 0 -2.037446 1.227364 3.733650 17 6 0 -1.316044 0.011720 6.527368 18 6 0 -1.463925 0.872393 7.625689 19 6 0 -2.625213 0.850106 8.397264 20 6 0 -3.655751 -0.039190 8.088776 21 6 0 -3.517243 -0.905007 7.002356 22 6 0 -2.357994 -0.880509 6.228905 23 1 0 -2.249122 -1.570450 5.396227 24 1 0 -4.310609 -1.607197 6.760118 25 1 0 -4.560138 -0.058006 8.690873 26 1 0 -2.726375 1.532274 9.237211 27 1 0 -0.671415 1.578011 7.859941 28 1 0 1.163033 -0.171061 7.506140 29 1 0 3.308542 -0.225132 6.290843 30 6 0 3.747543 -0.152791 3.656681 31 6 0 4.708940 -1.115580 3.999676 32 6 0 5.970486 -1.106033 3.405659 33 6 0 6.295397 -0.128355 2.464071 34 6 0 5.349278 0.838818 2.119720 35 6 0 4.087071 0.827431 2.710816 36 1 0 3.362075 1.594668 2.452053 37 1 0 5.596470 1.609421 1.394290 38 1 0 7.278974 -0.119583 2.002234 39 1 0 6.698125 -1.866816 3.675568 40 1 0 4.455195 -1.888639 4.719973 41 8 0 1.665400 -1.016543 1.484284 42 1 0 0.087004 1.937861 -0.114159 43 1 0 1.563655 0.928332 -0.281922 44 1 0 -0.031525 0.146222 -0.195415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438038 0.000000 3 C 2.355405 1.354493 0.000000 4 C 3.690765 2.364363 1.505114 0.000000 5 C 4.715179 3.465511 2.515665 1.410064 0.000000 6 C 5.983758 4.644106 3.787897 2.408274 1.401424 7 C 6.393712 4.985849 4.287535 2.784714 2.433288 8 C 5.708993 4.325347 3.822605 2.449337 2.849036 9 C 4.323404 2.974652 2.523010 1.408134 2.449359 10 C 3.961993 2.867859 2.917513 2.522978 3.822602 11 O 3.719703 2.987985 2.868437 2.974961 4.325636 12 C 4.033410 3.719603 3.962527 4.323683 5.709275 13 H 4.265856 4.198073 4.277233 4.830766 6.169328 14 H 5.035121 4.606845 4.848922 4.956890 6.305241 15 H 3.483121 3.375555 3.982191 4.530252 5.939809 16 O 4.431127 3.437977 3.854434 3.479826 4.703355 17 C 6.717320 5.401790 5.066913 3.832491 4.336206 18 C 7.743152 6.393525 6.184011 4.882693 5.191392 19 C 8.839979 7.551734 7.403903 6.171544 6.553874 20 C 9.046307 7.859277 7.687428 6.587840 7.144253 21 C 8.195370 7.085206 6.829655 5.858988 6.555805 22 C 6.997041 5.834179 5.483306 4.481524 5.194948 23 H 6.478688 5.425018 4.972008 4.163249 4.999853 24 H 8.612173 7.617545 7.354094 6.525182 7.305390 25 H 10.012102 8.864800 8.731487 7.663230 8.229881 26 H 9.675897 8.372935 8.282530 7.018215 7.302581 27 H 7.826396 6.432330 6.256618 4.894465 4.993963 28 H 7.468433 6.053375 5.372427 3.870491 3.411438 29 H 6.832932 5.542165 4.659631 3.392933 2.148041 30 C 4.871007 3.905213 2.963054 2.548804 1.488961 31 C 6.035753 5.179439 4.095008 3.686145 2.508828 32 C 6.650187 6.011096 5.031554 4.892057 3.793166 33 C 6.281351 5.832040 5.100192 5.228404 4.301444 34 C 5.176389 4.741473 4.249846 4.504136 3.799068 35 C 4.357045 3.628619 3.083119 3.153342 2.518976 36 H 3.670968 2.917113 2.764765 2.958745 2.727069 37 H 5.220146 4.997777 4.771669 5.203783 4.667258 38 H 7.053950 6.744678 6.074497 6.294509 5.388018 39 H 7.630629 7.017965 5.969805 5.792031 4.658508 40 H 6.656593 5.716726 4.518809 3.894792 2.709315 41 O 2.651269 2.262060 1.209043 2.409110 3.078201 42 H 1.090254 2.023328 3.238337 4.386303 5.437943 43 H 1.093030 2.088093 2.652703 4.054440 4.816765 44 H 1.093228 2.088421 2.650018 4.031138 5.161102 6 7 8 9 10 6 C 0.000000 7 C 1.388942 0.000000 8 C 2.433306 1.401421 0.000000 9 C 2.784750 2.408277 1.410067 0.000000 10 C 4.287587 3.787965 2.515766 1.505138 0.000000 11 O 4.986080 4.644193 3.465499 2.364469 1.354454 12 C 6.393955 5.983881 4.715225 3.690884 2.355395 13 H 6.935029 6.626239 5.437932 4.386425 3.238290 14 H 6.795382 6.171118 4.816744 4.054484 2.652668 15 H 6.730168 6.409501 5.161094 4.031116 2.649914 16 O 5.043890 4.393670 3.078374 2.409055 1.209057 17 C 3.780536 2.491027 1.488934 2.548702 2.963061 18 C 4.404705 3.058463 2.508860 3.686161 4.095057 19 C 5.756262 4.385143 3.793190 4.892013 5.031524 20 C 6.475945 5.105808 4.301478 5.228294 5.100095 21 C 6.072930 4.788898 3.799077 4.503949 4.249695 22 C 4.812916 3.615588 2.518977 3.153145 3.083000 23 H 4.845265 3.855810 2.727087 2.958516 2.764629 24 H 6.916232 5.690713 4.667245 5.203529 4.771433 25 H 7.540389 6.163033 5.388051 6.294390 6.074377 26 H 6.417748 5.080312 4.658533 5.792021 5.969791 27 H 4.104801 2.883361 2.709372 3.894911 4.518928 28 H 2.145864 1.086127 2.148022 3.392926 4.659705 29 H 1.086124 2.145861 3.411448 3.870525 5.372477 30 C 2.490971 3.780497 4.336236 3.832588 5.066988 31 C 3.058348 4.404537 5.191236 4.882626 6.183942 32 C 4.384997 5.756085 6.553752 6.171539 7.403905 33 C 5.105623 6.475784 7.144219 6.587933 7.687538 34 C 4.788738 6.072841 6.555892 5.859192 6.829874 35 C 3.615458 4.812866 5.195063 4.481739 5.483515 36 H 3.855676 4.845245 5.000046 4.163538 4.972295 37 H 5.690560 6.916179 7.305561 6.525481 7.354430 38 H 6.162840 7.540217 8.229847 7.663332 8.731615 39 H 5.080172 6.417540 7.302396 7.018154 8.282478 40 H 2.883264 4.104570 4.993667 4.894260 6.256415 41 O 4.393636 5.043994 4.703577 3.480078 3.854737 42 H 6.626112 6.934703 6.168917 4.830371 4.276469 43 H 6.171065 6.795219 6.305045 4.956702 4.848490 44 H 6.409516 6.730157 5.939808 4.530247 3.982051 11 12 13 14 15 11 O 0.000000 12 C 1.438107 0.000000 13 H 2.023340 1.090246 0.000000 14 H 2.088110 1.093021 1.796621 0.000000 15 H 2.088415 1.093215 1.797413 1.778727 0.000000 16 O 2.262036 2.651211 3.711375 2.629081 2.655580 17 C 3.904837 4.870719 5.655474 4.631152 5.404414 18 C 5.179102 6.035402 6.899437 5.691764 6.454547 19 C 6.010556 6.649601 7.500483 6.094867 7.110279 20 C 5.831302 6.280580 7.031716 5.571049 6.868224 21 C 4.740629 5.175595 5.820310 4.483302 5.898054 22 C 3.627914 4.356492 5.020523 3.915440 5.086204 23 H 2.916341 3.670474 4.174024 3.339409 4.540956 24 H 4.996763 5.219170 5.720221 4.419250 6.027851 25 H 6.743877 7.053079 7.772840 6.242437 7.637830 26 H 7.017465 7.630042 8.516480 7.058706 8.020030 27 H 5.716584 6.656392 7.555622 6.427219 6.959309 28 H 5.542186 6.832999 7.488758 6.897560 7.305145 29 H 6.053609 7.468683 7.979969 7.875639 7.800114 30 C 5.402224 6.717760 7.056715 7.450124 6.845857 31 C 6.393770 7.743456 7.965767 8.467803 7.984293 32 C 7.552098 8.840414 8.999739 9.637831 9.003289 33 C 7.859824 9.046913 9.231526 9.912438 9.044485 34 C 7.085899 8.196089 8.469596 9.069040 8.066600 35 C 5.834840 6.997692 7.359944 7.813434 6.909658 36 H 5.425775 6.479402 6.938536 7.282173 6.255928 37 H 7.618391 8.613051 8.898484 9.515214 8.353111 38 H 8.865382 10.012759 10.155149 10.908543 9.976132 39 H 8.373214 9.676268 9.774400 10.458943 9.907536 40 H 6.432369 7.826518 8.018421 8.468123 8.206445 41 O 3.438984 4.432159 4.453765 5.403074 4.542503 42 H 4.197867 4.265417 4.626007 5.164962 3.474448 43 H 4.607162 5.035323 5.165692 6.064129 4.549310 44 H 3.375951 3.483534 3.475239 4.549633 3.034644 16 17 18 19 20 16 O 0.000000 17 C 3.130986 0.000000 18 C 3.950051 1.403187 0.000000 19 C 4.715622 2.431733 1.394422 0.000000 20 C 4.815620 2.813328 2.418581 1.395714 0.000000 21 C 4.173877 2.431312 2.786361 2.412862 1.396113 22 C 3.282100 1.403856 2.413095 2.787151 2.418907 23 H 3.261400 2.157168 3.399193 3.873855 3.401938 24 H 4.728796 3.412108 3.873136 3.399873 2.157039 25 H 5.708784 3.899969 3.403938 2.157500 1.086642 26 H 5.554888 3.412384 2.150866 1.086784 2.156883 27 H 4.360651 2.155125 1.086666 2.153111 3.402053 28 H 5.141045 2.671559 2.829134 4.023394 4.855671 29 H 6.101522 4.636684 5.075709 6.387691 7.195034 30 C 5.947844 5.823043 6.630492 8.005682 8.629318 31 C 7.146600 6.630270 7.429958 8.774538 9.372695 32 C 8.347413 8.005496 8.774583 10.130580 10.757982 33 C 8.537335 8.629255 9.372880 10.758134 11.431125 34 C 7.570959 8.033553 8.759940 10.148901 10.839329 35 C 6.222205 6.665216 7.414280 8.797213 9.467036 36 H 5.561675 6.403024 7.111854 8.470391 9.148334 37 H 7.993450 8.756940 9.445778 10.826554 11.538529 38 H 9.571194 9.714341 10.442488 11.829185 12.514818 39 H 9.267552 8.711405 9.472370 10.798181 11.402604 40 H 7.268886 6.339183 7.148599 8.435364 8.975341 41 O 4.879122 5.948028 7.146860 8.347636 8.537516 42 H 4.452384 7.056093 7.965290 8.999091 9.230660 43 H 5.402052 7.449784 8.467567 9.637479 9.911957 44 H 4.542041 6.845721 7.984282 9.003155 9.044181 21 22 23 24 25 21 C 0.000000 22 C 1.393802 0.000000 23 H 2.151881 1.086841 0.000000 24 H 1.086821 2.150108 2.472099 0.000000 25 H 2.157807 3.404003 4.299182 2.487985 0.000000 26 H 3.400057 3.873904 4.960627 4.301403 2.488005 27 H 3.872927 3.398404 4.297889 4.959727 4.299903 28 H 4.764185 3.812123 4.248862 5.707871 5.845602 29 H 6.896362 5.704646 5.787732 7.757691 8.228256 30 C 8.033460 6.665095 6.402794 8.756736 9.714404 31 C 8.759596 7.413925 7.111392 9.445316 10.442299 32 C 10.148578 8.796884 8.469947 10.826101 11.829028 33 C 10.839148 9.466831 9.148005 11.538213 12.514818 34 C 10.271136 8.901883 8.618338 10.992255 11.923962 35 C 8.901923 7.538758 7.287565 9.635625 10.550796 36 H 8.618506 7.287682 7.083196 9.363836 10.218398 37 H 10.992384 9.635702 9.363781 11.717036 12.616542 38 H 11.923775 10.550588 10.218063 12.616215 13.598024 39 H 10.786396 9.460741 9.116015 11.435649 12.456868 40 H 8.350842 7.050727 6.745846 9.004483 10.019755 41 O 7.571086 6.222350 5.561798 7.993496 9.571366 42 H 8.468605 7.359055 6.937585 8.897309 10.154211 43 H 9.068482 7.812945 7.281659 9.514526 10.908013 44 H 8.066177 6.909307 6.255490 8.352513 9.975779 26 27 28 29 30 26 H 0.000000 27 H 2.474232 0.000000 28 H 4.585352 2.559225 0.000000 29 H 6.941886 4.642570 2.466389 0.000000 30 C 8.711680 6.339579 4.636632 2.671473 0.000000 31 C 9.472424 7.148798 5.075516 2.829039 1.403172 32 C 10.798290 8.435614 6.387466 4.023211 2.431699 33 C 11.402872 8.975722 7.194821 4.855395 2.813268 34 C 10.786831 8.351364 6.896232 4.763913 2.431273 35 C 9.461166 7.051244 5.704569 3.811901 1.403843 36 H 9.116550 6.746449 5.787692 4.248630 2.157157 37 H 11.436219 9.005110 7.757589 5.707577 3.412086 38 H 12.457148 10.020142 8.228023 5.845309 3.899911 39 H 11.458922 9.148002 6.941621 4.585201 3.412356 40 H 9.147843 6.939683 4.642319 2.559238 2.155117 41 O 9.267796 7.269210 6.101636 5.140939 3.130606 42 H 9.773828 8.018164 7.979620 7.488718 5.655935 43 H 10.458633 8.468032 7.875473 6.897562 4.631499 44 H 9.907462 8.206598 7.800102 7.305170 5.404572 31 32 33 34 35 31 C 0.000000 32 C 1.394434 0.000000 33 C 2.418583 1.395712 0.000000 34 C 2.786384 2.412879 1.396117 0.000000 35 C 2.413125 2.787175 2.418908 1.393804 0.000000 36 H 3.399210 3.873882 3.401960 2.151913 1.086844 37 H 3.873160 3.399880 2.157033 1.086822 2.150125 38 H 3.403947 2.157504 1.086643 2.157791 3.403993 39 H 2.150874 1.086784 2.156888 3.400074 3.873928 40 H 1.086662 2.153138 3.402064 3.872947 3.398421 41 O 3.949701 4.715236 4.815156 4.173379 3.281632 42 H 6.899958 7.501318 7.032827 5.821480 5.021361 43 H 5.692317 6.095659 5.571934 4.484064 3.915902 44 H 6.454684 7.110557 6.868639 5.898523 5.086557 36 37 38 39 40 36 H 0.000000 37 H 2.472165 0.000000 38 H 4.299196 2.487945 0.000000 39 H 4.960654 4.301406 2.488023 0.000000 40 H 4.297883 4.959748 4.299929 2.474266 0.000000 41 O 3.260936 4.728329 5.708329 5.554548 4.360412 42 H 4.174842 5.721670 7.774099 8.517307 7.555926 43 H 3.339601 4.420087 6.243426 7.059558 6.427697 44 H 4.541322 6.028470 7.638305 8.020288 6.959336 41 42 43 44 41 O 0.000000 42 H 3.711450 0.000000 43 H 2.629140 1.796606 0.000000 44 H 2.655742 1.797394 1.778702 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851694 3.546181 -0.797845 2 8 0 -1.211835 2.260544 -0.873153 3 6 0 -1.447620 1.441634 0.179673 4 6 0 -0.702784 0.140953 0.042498 5 6 0 -1.423447 -1.070947 0.057523 6 6 0 -0.694335 -2.267210 0.020918 7 6 0 0.693960 -2.267292 -0.021481 8 6 0 1.423255 -1.071134 -0.057769 9 6 0 0.702776 0.140876 -0.042594 10 6 0 1.447675 1.441557 -0.179694 11 8 0 1.212554 2.260269 0.873384 12 6 0 1.852613 3.545875 0.797933 13 1 0 1.560535 4.070278 1.708058 14 1 0 2.938322 3.429286 0.749580 15 1 0 1.514982 4.089053 -0.088680 16 8 0 2.176490 1.725126 -1.101776 17 6 0 2.910941 -1.131835 -0.052285 18 6 0 3.589111 -1.960921 -0.958728 19 6 0 4.979454 -2.063065 -0.928293 20 6 0 5.715459 -1.343976 0.014695 21 6 0 5.051252 -0.520951 0.926062 22 6 0 3.661784 -0.416040 0.893592 23 1 0 3.150073 0.211809 1.618287 24 1 0 5.615353 0.035690 1.669783 25 1 0 6.798811 -1.424665 0.039795 26 1 0 5.487950 -2.701494 -1.645886 27 1 0 3.021860 -2.509989 -1.705450 28 1 0 1.232868 -3.210268 -0.014667 29 1 0 -1.233355 -3.210117 0.013974 30 6 0 -2.911163 -1.131593 0.052256 31 6 0 -3.589150 -1.960707 0.958785 32 6 0 -4.979507 -2.062868 0.928521 33 6 0 -5.715628 -1.343761 -0.014358 34 6 0 -5.051562 -0.520695 -0.925797 35 6 0 -3.662086 -0.415784 -0.893528 36 1 0 -3.150440 0.212085 -1.618254 37 1 0 -5.615790 0.035933 -1.669433 38 1 0 -6.798983 -1.424455 -0.039344 39 1 0 -5.487901 -2.701325 1.646161 40 1 0 -3.021769 -2.509810 1.705378 41 8 0 -2.176873 1.725113 1.101418 42 1 0 -1.559116 4.070711 -1.707747 43 1 0 -2.937460 3.429813 -0.750036 44 1 0 -1.514456 4.089256 0.088996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675064 0.1363611 0.1075509 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19520 -19.19520 -19.13598 -19.13596 -10.31733 Alpha occ. eigenvalues -- -10.31732 -10.24173 -10.24172 -10.21832 -10.21782 Alpha occ. eigenvalues -- -10.21367 -10.21366 -10.20157 -10.20157 -10.20145 Alpha occ. eigenvalues -- -10.20087 -10.19105 -10.19105 -10.19089 -10.19089 Alpha occ. eigenvalues -- -10.19057 -10.19056 -10.19033 -10.19033 -10.19003 Alpha occ. eigenvalues -- -10.19003 -1.10586 -1.09987 -1.01489 -1.01465 Alpha occ. eigenvalues -- -0.88385 -0.85912 -0.84712 -0.79638 -0.78705 Alpha occ. eigenvalues -- -0.75163 -0.74541 -0.74428 -0.73849 -0.72053 Alpha occ. eigenvalues -- -0.71263 -0.64818 -0.64096 -0.60587 -0.60340 Alpha occ. eigenvalues -- -0.60103 -0.59451 -0.56489 -0.55982 -0.53799 Alpha occ. eigenvalues -- -0.52143 -0.50612 -0.50600 -0.49821 -0.47608 Alpha occ. eigenvalues -- -0.47429 -0.47079 -0.46782 -0.46139 -0.46129 Alpha occ. eigenvalues -- -0.44916 -0.44569 -0.44025 -0.42932 -0.42047 Alpha occ. eigenvalues -- -0.42047 -0.41949 -0.41790 -0.39669 -0.39401 Alpha occ. eigenvalues -- -0.38553 -0.38131 -0.37609 -0.36325 -0.36006 Alpha occ. eigenvalues -- -0.35591 -0.35197 -0.34867 -0.34451 -0.34084 Alpha occ. eigenvalues -- -0.33750 -0.30517 -0.30153 -0.28707 -0.27915 Alpha occ. eigenvalues -- -0.27060 -0.25675 -0.25004 -0.24989 -0.24718 Alpha occ. eigenvalues -- -0.22458 Alpha virt. eigenvalues -- -0.04120 -0.03686 -0.00294 -0.00110 0.00026 Alpha virt. eigenvalues -- 0.01338 0.02898 0.03285 0.08317 0.09477 Alpha virt. eigenvalues -- 0.09725 0.11046 0.11911 0.12879 0.13492 Alpha virt. eigenvalues -- 0.13902 0.14390 0.14835 0.15261 0.15602 Alpha virt. eigenvalues -- 0.15848 0.15934 0.16340 0.16801 0.17212 Alpha virt. eigenvalues -- 0.17470 0.18047 0.18622 0.18760 0.19359 Alpha virt. eigenvalues -- 0.20042 0.22266 0.25560 0.25879 0.25991 Alpha virt. eigenvalues -- 0.27204 0.29705 0.29799 0.30523 0.30680 Alpha virt. eigenvalues -- 0.31085 0.31806 0.32075 0.32819 0.34322 Alpha virt. eigenvalues -- 0.35562 0.37319 0.39208 0.39973 0.40785 Alpha virt. eigenvalues -- 0.41400 0.46007 0.46649 0.47606 0.50006 Alpha virt. eigenvalues -- 0.50707 0.51261 0.51631 0.52405 0.53288 Alpha virt. eigenvalues -- 0.53440 0.53565 0.53649 0.54318 0.55160 Alpha virt. eigenvalues -- 0.55374 0.55677 0.56372 0.56435 0.57051 Alpha virt. eigenvalues -- 0.57802 0.58323 0.58481 0.59033 0.59253 Alpha virt. eigenvalues -- 0.59547 0.59557 0.60727 0.61211 0.61281 Alpha virt. eigenvalues -- 0.61443 0.61733 0.61759 0.61901 0.62703 Alpha virt. eigenvalues -- 0.63265 0.63746 0.64120 0.65004 0.65214 Alpha virt. eigenvalues -- 0.66450 0.67138 0.67490 0.69008 0.69673 Alpha virt. eigenvalues -- 0.72027 0.72074 0.73588 0.75085 0.76034 Alpha virt. eigenvalues -- 0.76064 0.78707 0.79444 0.80777 0.80995 Alpha virt. eigenvalues -- 0.81781 0.82341 0.83200 0.83337 0.83972 Alpha virt. eigenvalues -- 0.83993 0.84328 0.84644 0.84758 0.85891 Alpha virt. eigenvalues -- 0.86089 0.86567 0.86772 0.87059 0.87844 Alpha virt. eigenvalues -- 0.88249 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0.000000 -0.000000 0.000001 -0.000185 -0.000011 8 C 0.000012 -0.000000 0.000000 -0.000000 0.000019 -0.000005 9 C -0.000177 0.000002 -0.000000 0.000004 0.000169 -0.000212 10 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 -0.000001 11 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 12 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H -0.000005 -0.000000 -0.000000 -0.000000 0.000001 0.000000 29 H 0.005391 -0.000166 -0.000006 -0.000025 0.000280 0.000019 30 C 0.529208 -0.015539 -0.032568 -0.016500 0.525961 -0.047259 31 C 4.963454 0.516514 -0.037249 -0.044778 -0.049825 0.005675 32 C 0.516514 4.871720 0.549929 -0.025929 -0.045090 0.000358 33 C -0.037249 0.549929 4.847486 0.550141 -0.037611 0.004640 34 C -0.044778 -0.025929 0.550141 4.869080 0.517122 -0.039249 35 C -0.049825 -0.045090 -0.037611 0.517122 4.980643 0.347166 36 H 0.005675 0.000358 0.004640 -0.039249 0.347166 0.593250 37 H 0.000871 0.004518 -0.042710 0.356496 -0.038809 -0.005519 38 H 0.004843 -0.043240 0.359000 -0.043258 0.004964 -0.000172 39 H -0.038937 0.357124 -0.042994 0.004571 0.000812 0.000017 40 H 0.353388 -0.042861 0.004706 0.000335 0.005999 -0.000173 41 O -0.000673 0.000014 0.000015 -0.000319 -0.000557 -0.001511 42 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 -0.000033 43 H -0.000000 -0.000000 0.000000 -0.000004 0.000546 -0.000215 44 H 0.000000 -0.000000 0.000000 0.000001 -0.000012 0.000056 37 38 39 40 41 42 1 C 0.000000 0.000000 0.000000 0.000000 0.005565 0.376418 2 O -0.000002 0.000000 -0.000000 0.000000 -0.079977 -0.032338 3 C 0.000006 -0.000000 -0.000000 -0.000009 0.532340 0.005207 4 C -0.000005 0.000000 0.000001 0.000224 -0.063581 -0.000036 5 C -0.000184 0.000002 -0.000183 -0.007060 -0.002146 0.000001 6 C 0.000001 0.000000 -0.000004 0.003752 0.000084 -0.000000 7 C -0.000000 0.000000 -0.000000 -0.000108 -0.000000 0.000000 8 C -0.000000 -0.000000 -0.000000 -0.000009 -0.000024 -0.000000 9 C -0.000000 0.000000 -0.000000 -0.000004 0.000883 -0.000021 10 C 0.000000 0.000000 0.000000 0.000000 -0.000737 -0.000053 11 O -0.000000 -0.000000 0.000000 0.000000 -0.001072 -0.000025 12 C 0.000000 -0.000000 0.000000 -0.000000 0.000034 -0.000015 13 H 0.000000 0.000000 -0.000000 0.000000 0.000018 -0.000001 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000001 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000006 0.000122 16 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 0.000018 17 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 0.000004 -0.000000 0.000000 29 H 0.000000 -0.000000 0.000006 0.001840 0.000001 0.000000 30 C 0.003576 0.000562 0.003606 -0.045058 0.002205 0.000000 31 C 0.000871 0.004843 -0.038937 0.353388 -0.000673 0.000000 32 C 0.004518 -0.043240 0.357124 -0.042861 0.000014 0.000000 33 C -0.042710 0.359000 -0.042994 0.004706 0.000015 -0.000000 34 C 0.356496 -0.043258 0.004571 0.000335 -0.000319 -0.000000 35 C -0.038809 0.004964 0.000812 0.005999 -0.000557 0.000005 36 H -0.005519 -0.000172 0.000017 -0.000173 -0.001511 -0.000033 37 H 0.596335 -0.005548 -0.000188 0.000017 0.000001 0.000000 38 H -0.005548 0.597758 -0.005536 -0.000174 0.000000 -0.000000 39 H -0.000188 -0.005536 0.595213 -0.005597 -0.000000 -0.000000 40 H 0.000017 -0.000174 -0.005597 0.595838 -0.000008 0.000000 41 O 0.000001 0.000000 -0.000000 -0.000008 8.062850 0.000771 42 H 0.000000 -0.000000 -0.000000 0.000000 0.000771 0.544189 43 H 0.000006 -0.000000 0.000000 -0.000000 0.006100 -0.031027 44 H -0.000000 0.000000 -0.000000 0.000000 0.004997 -0.031536 43 44 1 C 0.373707 0.372103 2 O -0.030708 -0.031417 3 C -0.005519 -0.004261 4 C -0.000176 0.000046 5 C 0.000037 -0.000018 6 C 0.000000 0.000000 7 C 0.000000 -0.000000 8 C 0.000000 -0.000000 9 C -0.000022 0.000034 10 C 0.000047 -0.000239 11 O -0.000001 0.000887 12 C 0.000006 0.000375 13 H -0.000001 0.000122 14 H -0.000000 0.000013 15 H 0.000013 -0.000224 16 O -0.000001 -0.000006 17 C -0.000000 0.000000 18 C 0.000000 0.000000 19 C -0.000000 0.000000 20 C 0.000000 -0.000000 21 C 0.000000 0.000000 22 C 0.000000 0.000000 23 H 0.000000 -0.000000 24 H -0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 -0.000000 27 H 0.000000 0.000000 28 H 0.000000 -0.000000 29 H 0.000000 -0.000000 30 C 0.000047 -0.000002 31 C -0.000000 0.000000 32 C -0.000000 -0.000000 33 C 0.000000 0.000000 34 C -0.000004 0.000001 35 C 0.000546 -0.000012 36 H -0.000215 0.000056 37 H 0.000006 -0.000000 38 H -0.000000 0.000000 39 H 0.000000 -0.000000 40 H -0.000000 0.000000 41 O 0.006100 0.004997 42 H -0.031027 -0.031536 43 H 0.550552 -0.036855 44 H -0.036855 0.556068 Mulliken charges: 1 1 C -0.221522 2 O -0.448629 3 C 0.516932 4 C 0.044921 5 C 0.057021 6 C -0.174007 7 C -0.174005 8 C 0.057078 9 C 0.044895 10 C 0.516955 11 O -0.448643 12 C -0.221523 13 H 0.168357 14 H 0.173486 15 H 0.169887 16 O -0.465283 17 C 0.081601 18 C -0.162386 19 C -0.133093 20 C -0.123546 21 C -0.133500 22 C -0.165600 23 H 0.141584 24 H 0.131136 25 H 0.130803 26 H 0.132091 27 H 0.134954 28 H 0.144759 29 H 0.144763 30 C 0.081615 31 C -0.162373 32 C -0.133101 33 C -0.123542 34 C -0.133501 35 C -0.165562 36 H 0.141569 37 H 0.131135 38 H 0.130800 39 H 0.132089 40 H 0.134957 41 O -0.465266 42 H 0.168357 43 H 0.173468 44 H 0.169869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290171 2 O -0.448629 3 C 0.516932 4 C 0.044921 5 C 0.057021 6 C -0.029244 7 C -0.029247 8 C 0.057078 9 C 0.044895 10 C 0.516955 11 O -0.448643 12 C 0.290207 16 O -0.465283 17 C 0.081601 18 C -0.027432 19 C -0.001002 20 C 0.007257 21 C -0.002364 22 C -0.024016 30 C 0.081615 31 C -0.027416 32 C -0.001012 33 C 0.007257 34 C -0.002366 35 C -0.023993 41 O -0.465266 Electronic spatial extent (au): = 9843.6799 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.1237 Z= 0.0004 Tot= 0.1237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.5031 YY= -127.5460 ZZ= -150.8293 XY= 0.0023 XZ= 9.4704 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7897 YY= 9.7468 ZZ= -13.5365 XY= 0.0023 XZ= 9.4704 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0222 YYY= 101.1004 ZZZ= 0.0048 XYY= 0.0111 XXY= -10.4430 XXZ= 0.0023 XZZ= -0.0008 YZZ= 9.2688 YYZ= -0.0015 XYZ= 51.8871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8457.8320 YYYY= -2880.2254 ZZZZ= -646.2213 XXXY= 0.0104 XXXZ= 79.8426 YYYX= 0.0399 YYYZ= 0.0115 ZZZX= 7.1463 ZZZY= 0.0055 XXYY= -2042.9530 XXZZ= -1669.0727 YYZZ= -624.4610 XXYZ= -0.0040 YYXZ= -21.9859 ZZXY= 0.0027 N-N= 2.237963001955D+03 E-N=-7.151713830541D+03 KE= 1.139334067363D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C22H18O4\BESSELMAN\22-Apr-2 024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C22H18O4 terpheny l derivative\\0,1\C,0.5633332578,0.9944326735,0.1536252281\O,0.6401914 269,0.9971028022,1.589605693\C,1.2059258905,-0.1064975293,2.1342717408 \C,1.2012194041,-0.0419214282,3.6379926663\C,2.4226043157,-0.138936417 3,4.3359096012\C,2.3763977227,-0.168472319,5.7362600439\C,1.1696712659 ,-0.1118085924,6.4216503221\C,-0.0506689645,0.0055477984,5.7426958036\ C,-0.0188622371,0.05752997,4.3339459746\C,-1.3001148643,0.2820963212,3 .5767122871\O,-1.5385503692,-0.7209849744,2.6983493244\C,-2.723569543, -0.5599594493,1.8996302715\H,-2.7623951934,-1.4390637416,1.2559657897\ H,-3.6095081967,-0.507651043,2.5376509221\H,-2.6614017494,0.354857666, 1.3043456242\O,-2.0374460859,1.2273640726,3.7336495682\C,-1.3160442266 ,0.0117200856,6.5273682407\C,-1.4639254927,0.8723932477,7.6256887284\C ,-2.6252133099,0.8501056277,8.3972636782\C,-3.6557508667,-0.039189879, 8.0887760438\C,-3.5172426081,-0.9050069802,7.0023559626\C,-2.357993940 2,-0.8805091652,6.2289051525\H,-2.2491219891,-1.5704497185,5.396227217 4\H,-4.3106085495,-1.607196903,6.7601177893\H,-4.5601380405,-0.0580064 356,8.6908728685\H,-2.7263746957,1.5322743267,9.2372111291\H,-0.671415 3925,1.5780114911,7.8599409278\H,1.1630334118,-0.1710608891,7.50613979 4\H,3.3085418596,-0.225132287,6.2908434882\C,3.7475427234,-0.152791209 8,3.6566805952\C,4.7089404635,-1.115579707,3.999675716\C,5.9704862954, -1.1060333621,3.4056586893\C,6.2953971565,-0.1283547046,2.4640705184\C ,5.3492775202,0.8388176286,2.1197200046\C,4.0870707319,0.8274311973,2. 7108164647\H,3.362074787,1.594667659,2.4520525168\H,5.5964700981,1.609 4209472,1.3942902677\H,7.2789739746,-0.1195826402,2.0022341122\H,6.698 1249743,-1.8668160862,3.6755679952\H,4.4551952069,-1.8886385199,4.7199 734083\O,1.6654002034,-1.0165432749,1.4842841376\H,0.0870043031,1.9378 609701,-0.1141586724\H,1.5636552684,0.9283317901,-0.2819221117\H,-0.03 15250319,0.1462215389,-0.1954151856\\Version=ES64L-G16RevC.01\State=1- A\HF=-1150.0957046\RMSD=2.818e-09\RMSF=9.660e-06\Dipole=-0.0241822,0.0 028334,-0.0421477\Quadrupole=4.3469657,-10.1425982,5.7956326,5.4759153 ,2.0264383,-4.3212814\PG=C01 [X(C22H18O4)]\\@ The archive entry for this job was punched. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 5 hours 19 minutes 36.1 seconds. Elapsed time: 0 days 5 hours 29 minutes 38.4 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 15:17:04 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" ----------------------------- C22H18O4 terphenyl derivative ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.5633332578,0.9944326735,0.1536252281 O,0,0.6401914269,0.9971028022,1.589605693 C,0,1.2059258905,-0.1064975293,2.1342717408 C,0,1.2012194041,-0.0419214282,3.6379926663 C,0,2.4226043157,-0.1389364173,4.3359096012 C,0,2.3763977227,-0.168472319,5.7362600439 C,0,1.1696712659,-0.1118085924,6.4216503221 C,0,-0.0506689645,0.0055477984,5.7426958036 C,0,-0.0188622371,0.05752997,4.3339459746 C,0,-1.3001148643,0.2820963212,3.5767122871 O,0,-1.5385503692,-0.7209849744,2.6983493244 C,0,-2.723569543,-0.5599594493,1.8996302715 H,0,-2.7623951934,-1.4390637416,1.2559657897 H,0,-3.6095081967,-0.507651043,2.5376509221 H,0,-2.6614017494,0.354857666,1.3043456242 O,0,-2.0374460859,1.2273640726,3.7336495682 C,0,-1.3160442266,0.0117200856,6.5273682407 C,0,-1.4639254927,0.8723932477,7.6256887284 C,0,-2.6252133099,0.8501056277,8.3972636782 C,0,-3.6557508667,-0.039189879,8.0887760438 C,0,-3.5172426081,-0.9050069802,7.0023559626 C,0,-2.3579939402,-0.8805091652,6.2289051525 H,0,-2.2491219891,-1.5704497185,5.3962272174 H,0,-4.3106085495,-1.607196903,6.7601177893 H,0,-4.5601380405,-0.0580064356,8.6908728685 H,0,-2.7263746957,1.5322743267,9.2372111291 H,0,-0.6714153925,1.5780114911,7.8599409278 H,0,1.1630334118,-0.1710608891,7.506139794 H,0,3.3085418596,-0.225132287,6.2908434882 C,0,3.7475427234,-0.1527912098,3.6566805952 C,0,4.7089404635,-1.115579707,3.999675716 C,0,5.9704862954,-1.1060333621,3.4056586893 C,0,6.2953971565,-0.1283547046,2.4640705184 C,0,5.3492775202,0.8388176286,2.1197200046 C,0,4.0870707319,0.8274311973,2.7108164647 H,0,3.362074787,1.594667659,2.4520525168 H,0,5.5964700981,1.6094209472,1.3942902677 H,0,7.2789739746,-0.1195826402,2.0022341122 H,0,6.6981249743,-1.8668160862,3.6755679952 H,0,4.4551952069,-1.8886385199,4.7199734083 O,0,1.6654002034,-1.0165432749,1.4842841376 H,0,0.0870043031,1.9378609701,-0.1141586724 H,0,1.5636552684,0.9283317901,-0.2819221117 H,0,-0.0315250319,0.1462215389,-0.1954151856 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.438 calculate D2E/DX2 analytically ! ! R2 R(1,42) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,43) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,44) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3545 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5051 calculate D2E/DX2 analytically ! ! R7 R(3,41) 1.209 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4101 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4081 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4014 calculate D2E/DX2 analytically ! ! R11 R(5,30) 1.489 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3889 calculate D2E/DX2 analytically ! ! R13 R(6,29) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4014 calculate D2E/DX2 analytically ! ! R15 R(7,28) 1.0861 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4101 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.4889 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.5051 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3545 calculate D2E/DX2 analytically ! ! R20 R(10,16) 1.2091 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.4381 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.093 calculate D2E/DX2 analytically ! ! R24 R(12,15) 1.0932 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4032 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4039 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.3944 calculate D2E/DX2 analytically ! ! R28 R(18,27) 1.0867 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.3957 calculate D2E/DX2 analytically ! ! R30 R(19,26) 1.0868 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.3961 calculate D2E/DX2 analytically ! ! R32 R(20,25) 1.0866 calculate D2E/DX2 analytically ! ! R33 R(21,22) 1.3938 calculate D2E/DX2 analytically ! ! R34 R(21,24) 1.0868 calculate D2E/DX2 analytically ! ! R35 R(22,23) 1.0868 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.4032 calculate D2E/DX2 analytically ! ! R37 R(30,35) 1.4038 calculate D2E/DX2 analytically ! ! R38 R(31,32) 1.3944 calculate D2E/DX2 analytically ! ! R39 R(31,40) 1.0867 calculate D2E/DX2 analytically ! ! R40 R(32,33) 1.3957 calculate D2E/DX2 analytically ! ! R41 R(32,39) 1.0868 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.3961 calculate D2E/DX2 analytically ! ! R43 R(33,38) 1.0866 calculate D2E/DX2 analytically ! ! R44 R(34,35) 1.3938 calculate D2E/DX2 analytically ! ! R45 R(34,37) 1.0868 calculate D2E/DX2 analytically ! ! R46 R(35,36) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,42) 105.4863 calculate D2E/DX2 analytically ! ! A2 A(2,1,43) 110.4326 calculate D2E/DX2 analytically ! ! A3 A(2,1,44) 110.447 calculate D2E/DX2 analytically ! ! A4 A(42,1,43) 110.7505 calculate D2E/DX2 analytically ! ! A5 A(42,1,44) 110.8082 calculate D2E/DX2 analytically ! ! A6 A(43,1,44) 108.8949 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9832 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.4373 calculate D2E/DX2 analytically ! ! A9 A(2,3,41) 123.7676 calculate D2E/DX2 analytically ! ! A10 A(4,3,41) 124.7914 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.2641 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 119.9683 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.7137 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 117.8699 calculate D2E/DX2 analytically ! ! A15 A(4,5,30) 123.0674 calculate D2E/DX2 analytically ! ! A16 A(6,5,30) 119.0105 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.3906 calculate D2E/DX2 analytically ! ! A18 A(5,6,29) 118.8828 calculate D2E/DX2 analytically ! ! A19 A(7,6,29) 119.7226 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.3923 calculate D2E/DX2 analytically ! ! A21 A(6,7,28) 119.7227 calculate D2E/DX2 analytically ! ! A22 A(8,7,28) 118.881 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 117.8701 calculate D2E/DX2 analytically ! ! A24 A(7,8,17) 119.017 calculate D2E/DX2 analytically ! ! A25 A(9,8,17) 123.0607 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.7116 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.9641 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 119.2701 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 111.4456 calculate D2E/DX2 analytically ! ! A30 A(9,10,16) 124.7832 calculate D2E/DX2 analytically ! ! A31 A(11,10,16) 123.7674 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 114.9804 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 105.4832 calculate D2E/DX2 analytically ! ! A34 A(11,12,14) 110.4297 calculate D2E/DX2 analytically ! ! A35 A(11,12,15) 110.4425 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 110.7533 calculate D2E/DX2 analytically ! ! A37 A(13,12,15) 110.8117 calculate D2E/DX2 analytically ! ! A38 A(14,12,15) 108.8988 calculate D2E/DX2 analytically ! ! A39 A(8,17,18) 120.3055 calculate D2E/DX2 analytically ! ! A40 A(8,17,22) 121.0703 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 118.5562 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 120.7354 calculate D2E/DX2 analytically ! ! A43 A(17,18,27) 119.3511 calculate D2E/DX2 analytically ! ! A44 A(19,18,27) 119.8987 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 120.1852 calculate D2E/DX2 analytically ! ! A46 A(18,19,26) 119.6791 calculate D2E/DX2 analytically ! ! A47 A(20,19,26) 120.135 calculate D2E/DX2 analytically ! ! A48 A(19,20,21) 119.5964 calculate D2E/DX2 analytically ! ! A49 A(19,20,25) 120.2043 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 120.1993 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.2279 calculate D2E/DX2 analytically ! ! A52 A(20,21,24) 120.113 calculate D2E/DX2 analytically ! ! A53 A(22,21,24) 119.6575 calculate D2E/DX2 analytically ! ! A54 A(17,22,21) 120.697 calculate D2E/DX2 analytically ! ! A55 A(17,22,23) 119.4718 calculate D2E/DX2 analytically ! ! A56 A(21,22,23) 119.8221 calculate D2E/DX2 analytically ! ! A57 A(5,30,31) 120.3021 calculate D2E/DX2 analytically ! ! A58 A(5,30,35) 121.0692 calculate D2E/DX2 analytically ! ! A59 A(31,30,35) 118.5606 calculate D2E/DX2 analytically ! ! A60 A(30,31,32) 120.7329 calculate D2E/DX2 analytically ! ! A61 A(30,31,40) 119.3518 calculate D2E/DX2 analytically ! ! A62 A(32,31,40) 119.9005 calculate D2E/DX2 analytically ! ! A63 A(31,32,33) 120.1847 calculate D2E/DX2 analytically ! ! A64 A(31,32,39) 119.6789 calculate D2E/DX2 analytically ! ! A65 A(33,32,39) 120.1357 calculate D2E/DX2 analytically ! ! A66 A(32,33,34) 119.5977 calculate D2E/DX2 analytically ! ! A67 A(32,33,38) 120.2048 calculate D2E/DX2 analytically ! ! A68 A(34,33,38) 120.1975 calculate D2E/DX2 analytically ! ! A69 A(33,34,35) 120.2275 calculate D2E/DX2 analytically ! ! A70 A(33,34,37) 120.1121 calculate D2E/DX2 analytically ! ! A71 A(35,34,37) 119.6587 calculate D2E/DX2 analytically ! ! A72 A(30,35,34) 120.6946 calculate D2E/DX2 analytically ! ! A73 A(30,35,36) 119.4716 calculate D2E/DX2 analytically ! ! A74 A(34,35,36) 119.8246 calculate D2E/DX2 analytically ! ! D1 D(42,1,2,3) 179.83 calculate D2E/DX2 analytically ! ! D2 D(43,1,2,3) -60.4639 calculate D2E/DX2 analytically ! ! D3 D(44,1,2,3) 60.0474 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -177.9722 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,41) 2.7043 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -122.66 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 59.9937 calculate D2E/DX2 analytically ! ! D8 D(41,3,4,5) 56.6552 calculate D2E/DX2 analytically ! ! D9 D(41,3,4,9) -120.691 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) -175.675 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,30) 6.9806 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 1.6509 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,30) -175.6934 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 174.6158 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) -8.081 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) -2.6914 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 174.6118 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.3465 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,29) -178.9247 calculate D2E/DX2 analytically ! ! D20 D(30,5,6,7) 177.8017 calculate D2E/DX2 analytically ! ! D21 D(30,5,6,29) -1.4694 calculate D2E/DX2 analytically ! ! D22 D(4,5,30,31) -132.2387 calculate D2E/DX2 analytically ! ! D23 D(4,5,30,35) 50.8064 calculate D2E/DX2 analytically ! ! D24 D(6,5,30,31) 50.4458 calculate D2E/DX2 analytically ! ! D25 D(6,5,30,35) -126.5091 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) -1.3573 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,28) 177.9004 calculate D2E/DX2 analytically ! ! D28 D(29,6,7,8) 177.9078 calculate D2E/DX2 analytically ! ! D29 D(29,6,7,28) -2.8344 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) 0.3386 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,17) 177.7913 calculate D2E/DX2 analytically ! ! D32 D(28,7,8,9) -178.9252 calculate D2E/DX2 analytically ! ! D33 D(28,7,8,17) -1.4725 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) 1.6587 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -175.663 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,4) -175.6833 calculate D2E/DX2 analytically ! ! D37 D(17,8,9,10) 6.9949 calculate D2E/DX2 analytically ! ! D38 D(7,8,17,18) 50.4384 calculate D2E/DX2 analytically ! ! D39 D(7,8,17,22) -126.5199 calculate D2E/DX2 analytically ! ! D40 D(9,8,17,18) -132.2485 calculate D2E/DX2 analytically ! ! D41 D(9,8,17,22) 50.7931 calculate D2E/DX2 analytically ! ! D42 D(4,9,10,11) 60.0229 calculate D2E/DX2 analytically ! ! D43 D(4,9,10,16) -120.6598 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,11) -122.6349 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,16) 56.6824 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,12) -177.9709 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 2.7036 calculate D2E/DX2 analytically ! ! D48 D(10,11,12,13) 179.827 calculate D2E/DX2 analytically ! ! D49 D(10,11,12,14) -60.4669 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,15) 60.0445 calculate D2E/DX2 analytically ! ! D51 D(8,17,18,19) -177.572 calculate D2E/DX2 analytically ! ! D52 D(8,17,18,27) 3.827 calculate D2E/DX2 analytically ! ! D53 D(22,17,18,19) -0.538 calculate D2E/DX2 analytically ! ! D54 D(22,17,18,27) -179.139 calculate D2E/DX2 analytically ! ! D55 D(8,17,22,21) 177.3817 calculate D2E/DX2 analytically ! ! D56 D(8,17,22,23) -1.5145 calculate D2E/DX2 analytically ! ! D57 D(18,17,22,21) 0.3714 calculate D2E/DX2 analytically ! ! D58 D(18,17,22,23) -178.5249 calculate D2E/DX2 analytically ! ! D59 D(17,18,19,20) 0.3917 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,26) -179.2923 calculate D2E/DX2 analytically ! ! D61 D(27,18,19,20) 178.9851 calculate D2E/DX2 analytically ! ! D62 D(27,18,19,26) -0.6988 calculate D2E/DX2 analytically ! ! D63 D(18,19,20,21) -0.0678 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,25) 179.8946 calculate D2E/DX2 analytically ! ! D65 D(26,19,20,21) 179.6147 calculate D2E/DX2 analytically ! ! D66 D(26,19,20,25) -0.4229 calculate D2E/DX2 analytically ! ! D67 D(19,20,21,22) -0.0978 calculate D2E/DX2 analytically ! ! D68 D(19,20,21,24) 179.4392 calculate D2E/DX2 analytically ! ! D69 D(25,20,21,22) 179.9398 calculate D2E/DX2 analytically ! ! D70 D(25,20,21,24) -0.5232 calculate D2E/DX2 analytically ! ! D71 D(20,21,22,17) -0.0578 calculate D2E/DX2 analytically ! ! D72 D(20,21,22,23) 178.8346 calculate D2E/DX2 analytically ! ! D73 D(24,21,22,17) -179.5969 calculate D2E/DX2 analytically ! ! D74 D(24,21,22,23) -0.7045 calculate D2E/DX2 analytically ! ! D75 D(5,30,31,32) -177.5686 calculate D2E/DX2 analytically ! ! D76 D(5,30,31,40) 3.8269 calculate D2E/DX2 analytically ! ! D77 D(35,30,31,32) -0.5382 calculate D2E/DX2 analytically ! ! D78 D(35,30,31,40) -179.1427 calculate D2E/DX2 analytically ! ! D79 D(5,30,35,34) 177.3798 calculate D2E/DX2 analytically ! ! D80 D(5,30,35,36) -1.5191 calculate D2E/DX2 analytically ! ! D81 D(31,30,35,34) 0.3731 calculate D2E/DX2 analytically ! ! D82 D(31,30,35,36) -178.5258 calculate D2E/DX2 analytically ! ! D83 D(30,31,32,33) 0.391 calculate D2E/DX2 analytically ! ! D84 D(30,31,32,39) -179.293 calculate D2E/DX2 analytically ! ! D85 D(40,31,32,33) 178.9879 calculate D2E/DX2 analytically ! ! D86 D(40,31,32,39) -0.6961 calculate D2E/DX2 analytically ! ! D87 D(31,32,33,34) -0.0678 calculate D2E/DX2 analytically ! ! D88 D(31,32,33,38) 179.8943 calculate D2E/DX2 analytically ! ! D89 D(39,32,33,34) 179.6148 calculate D2E/DX2 analytically ! ! D90 D(39,32,33,38) -0.4232 calculate D2E/DX2 analytically ! ! D91 D(32,33,34,35) -0.0963 calculate D2E/DX2 analytically ! ! D92 D(32,33,34,37) 179.4382 calculate D2E/DX2 analytically ! ! D93 D(38,33,34,35) 179.9417 calculate D2E/DX2 analytically ! ! D94 D(38,33,34,37) -0.5239 calculate D2E/DX2 analytically ! ! D95 D(33,34,35,30) -0.0602 calculate D2E/DX2 analytically ! ! D96 D(33,34,35,36) 178.8348 calculate D2E/DX2 analytically ! ! D97 D(37,34,35,30) -179.5968 calculate D2E/DX2 analytically ! ! D98 D(37,34,35,36) -0.7017 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 0.563333 0.994433 0.153625 2 8 0 0.640191 0.997103 1.589606 3 6 0 1.205926 -0.106498 2.134272 4 6 0 1.201219 -0.041921 3.637993 5 6 0 2.422604 -0.138936 4.335910 6 6 0 2.376398 -0.168472 5.736260 7 6 0 1.169671 -0.111809 6.421650 8 6 0 -0.050669 0.005548 5.742696 9 6 0 -0.018862 0.057530 4.333946 10 6 0 -1.300115 0.282096 3.576712 11 8 0 -1.538550 -0.720985 2.698349 12 6 0 -2.723570 -0.559959 1.899630 13 1 0 -2.762395 -1.439064 1.255966 14 1 0 -3.609508 -0.507651 2.537651 15 1 0 -2.661402 0.354858 1.304346 16 8 0 -2.037446 1.227364 3.733650 17 6 0 -1.316044 0.011720 6.527368 18 6 0 -1.463925 0.872393 7.625689 19 6 0 -2.625213 0.850106 8.397264 20 6 0 -3.655751 -0.039190 8.088776 21 6 0 -3.517243 -0.905007 7.002356 22 6 0 -2.357994 -0.880509 6.228905 23 1 0 -2.249122 -1.570450 5.396227 24 1 0 -4.310609 -1.607197 6.760118 25 1 0 -4.560138 -0.058006 8.690873 26 1 0 -2.726375 1.532274 9.237211 27 1 0 -0.671415 1.578011 7.859941 28 1 0 1.163033 -0.171061 7.506140 29 1 0 3.308542 -0.225132 6.290843 30 6 0 3.747543 -0.152791 3.656681 31 6 0 4.708940 -1.115580 3.999676 32 6 0 5.970486 -1.106033 3.405659 33 6 0 6.295397 -0.128355 2.464071 34 6 0 5.349278 0.838818 2.119720 35 6 0 4.087071 0.827431 2.710816 36 1 0 3.362075 1.594668 2.452053 37 1 0 5.596470 1.609421 1.394290 38 1 0 7.278974 -0.119583 2.002234 39 1 0 6.698125 -1.866816 3.675568 40 1 0 4.455195 -1.888639 4.719973 41 8 0 1.665400 -1.016543 1.484284 42 1 0 0.087004 1.937861 -0.114159 43 1 0 1.563655 0.928332 -0.281922 44 1 0 -0.031525 0.146222 -0.195415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438038 0.000000 3 C 2.355405 1.354493 0.000000 4 C 3.690765 2.364363 1.505114 0.000000 5 C 4.715179 3.465511 2.515665 1.410064 0.000000 6 C 5.983758 4.644106 3.787897 2.408274 1.401424 7 C 6.393712 4.985849 4.287535 2.784714 2.433288 8 C 5.708993 4.325347 3.822605 2.449337 2.849036 9 C 4.323404 2.974652 2.523010 1.408134 2.449359 10 C 3.961993 2.867859 2.917513 2.522978 3.822602 11 O 3.719703 2.987985 2.868437 2.974961 4.325636 12 C 4.033410 3.719603 3.962527 4.323683 5.709275 13 H 4.265856 4.198073 4.277233 4.830766 6.169328 14 H 5.035121 4.606845 4.848922 4.956890 6.305241 15 H 3.483121 3.375555 3.982191 4.530252 5.939809 16 O 4.431127 3.437977 3.854434 3.479826 4.703355 17 C 6.717320 5.401790 5.066913 3.832491 4.336206 18 C 7.743152 6.393525 6.184011 4.882693 5.191392 19 C 8.839979 7.551734 7.403903 6.171544 6.553874 20 C 9.046307 7.859277 7.687428 6.587840 7.144253 21 C 8.195370 7.085206 6.829655 5.858988 6.555805 22 C 6.997041 5.834179 5.483306 4.481524 5.194948 23 H 6.478688 5.425018 4.972008 4.163249 4.999853 24 H 8.612173 7.617545 7.354094 6.525182 7.305390 25 H 10.012102 8.864800 8.731487 7.663230 8.229881 26 H 9.675897 8.372935 8.282530 7.018215 7.302581 27 H 7.826396 6.432330 6.256618 4.894465 4.993963 28 H 7.468433 6.053375 5.372427 3.870491 3.411438 29 H 6.832932 5.542165 4.659631 3.392933 2.148041 30 C 4.871007 3.905213 2.963054 2.548804 1.488961 31 C 6.035753 5.179439 4.095008 3.686145 2.508828 32 C 6.650187 6.011096 5.031554 4.892057 3.793166 33 C 6.281351 5.832040 5.100192 5.228404 4.301444 34 C 5.176389 4.741473 4.249846 4.504136 3.799068 35 C 4.357045 3.628619 3.083119 3.153342 2.518976 36 H 3.670968 2.917113 2.764765 2.958745 2.727069 37 H 5.220146 4.997777 4.771669 5.203783 4.667258 38 H 7.053950 6.744678 6.074497 6.294509 5.388018 39 H 7.630629 7.017965 5.969805 5.792031 4.658508 40 H 6.656593 5.716726 4.518809 3.894792 2.709315 41 O 2.651269 2.262060 1.209043 2.409110 3.078201 42 H 1.090254 2.023328 3.238337 4.386303 5.437943 43 H 1.093030 2.088093 2.652703 4.054440 4.816765 44 H 1.093228 2.088421 2.650018 4.031138 5.161102 6 7 8 9 10 6 C 0.000000 7 C 1.388942 0.000000 8 C 2.433306 1.401421 0.000000 9 C 2.784750 2.408277 1.410067 0.000000 10 C 4.287587 3.787965 2.515766 1.505138 0.000000 11 O 4.986080 4.644193 3.465499 2.364469 1.354454 12 C 6.393955 5.983881 4.715225 3.690884 2.355395 13 H 6.935029 6.626239 5.437932 4.386425 3.238290 14 H 6.795382 6.171118 4.816744 4.054484 2.652668 15 H 6.730168 6.409501 5.161094 4.031116 2.649914 16 O 5.043890 4.393670 3.078374 2.409055 1.209057 17 C 3.780536 2.491027 1.488934 2.548702 2.963061 18 C 4.404705 3.058463 2.508860 3.686161 4.095057 19 C 5.756262 4.385143 3.793190 4.892013 5.031524 20 C 6.475945 5.105808 4.301478 5.228294 5.100095 21 C 6.072930 4.788898 3.799077 4.503949 4.249695 22 C 4.812916 3.615588 2.518977 3.153145 3.083000 23 H 4.845265 3.855810 2.727087 2.958516 2.764629 24 H 6.916232 5.690713 4.667245 5.203529 4.771433 25 H 7.540389 6.163033 5.388051 6.294390 6.074377 26 H 6.417748 5.080312 4.658533 5.792021 5.969791 27 H 4.104801 2.883361 2.709372 3.894911 4.518928 28 H 2.145864 1.086127 2.148022 3.392926 4.659705 29 H 1.086124 2.145861 3.411448 3.870525 5.372477 30 C 2.490971 3.780497 4.336236 3.832588 5.066988 31 C 3.058348 4.404537 5.191236 4.882626 6.183942 32 C 4.384997 5.756085 6.553752 6.171539 7.403905 33 C 5.105623 6.475784 7.144219 6.587933 7.687538 34 C 4.788738 6.072841 6.555892 5.859192 6.829874 35 C 3.615458 4.812866 5.195063 4.481739 5.483515 36 H 3.855676 4.845245 5.000046 4.163538 4.972295 37 H 5.690560 6.916179 7.305561 6.525481 7.354430 38 H 6.162840 7.540217 8.229847 7.663332 8.731615 39 H 5.080172 6.417540 7.302396 7.018154 8.282478 40 H 2.883264 4.104570 4.993667 4.894260 6.256415 41 O 4.393636 5.043994 4.703577 3.480078 3.854737 42 H 6.626112 6.934703 6.168917 4.830371 4.276469 43 H 6.171065 6.795219 6.305045 4.956702 4.848490 44 H 6.409516 6.730157 5.939808 4.530247 3.982051 11 12 13 14 15 11 O 0.000000 12 C 1.438107 0.000000 13 H 2.023340 1.090246 0.000000 14 H 2.088110 1.093021 1.796621 0.000000 15 H 2.088415 1.093215 1.797413 1.778727 0.000000 16 O 2.262036 2.651211 3.711375 2.629081 2.655580 17 C 3.904837 4.870719 5.655474 4.631152 5.404414 18 C 5.179102 6.035402 6.899437 5.691764 6.454547 19 C 6.010556 6.649601 7.500483 6.094867 7.110279 20 C 5.831302 6.280580 7.031716 5.571049 6.868224 21 C 4.740629 5.175595 5.820310 4.483302 5.898054 22 C 3.627914 4.356492 5.020523 3.915440 5.086204 23 H 2.916341 3.670474 4.174024 3.339409 4.540956 24 H 4.996763 5.219170 5.720221 4.419250 6.027851 25 H 6.743877 7.053079 7.772840 6.242437 7.637830 26 H 7.017465 7.630042 8.516480 7.058706 8.020030 27 H 5.716584 6.656392 7.555622 6.427219 6.959309 28 H 5.542186 6.832999 7.488758 6.897560 7.305145 29 H 6.053609 7.468683 7.979969 7.875639 7.800114 30 C 5.402224 6.717760 7.056715 7.450124 6.845857 31 C 6.393770 7.743456 7.965767 8.467803 7.984293 32 C 7.552098 8.840414 8.999739 9.637831 9.003289 33 C 7.859824 9.046913 9.231526 9.912438 9.044485 34 C 7.085899 8.196089 8.469596 9.069040 8.066600 35 C 5.834840 6.997692 7.359944 7.813434 6.909658 36 H 5.425775 6.479402 6.938536 7.282173 6.255928 37 H 7.618391 8.613051 8.898484 9.515214 8.353111 38 H 8.865382 10.012759 10.155149 10.908543 9.976132 39 H 8.373214 9.676268 9.774400 10.458943 9.907536 40 H 6.432369 7.826518 8.018421 8.468123 8.206445 41 O 3.438984 4.432159 4.453765 5.403074 4.542503 42 H 4.197867 4.265417 4.626007 5.164962 3.474448 43 H 4.607162 5.035323 5.165692 6.064129 4.549310 44 H 3.375951 3.483534 3.475239 4.549633 3.034644 16 17 18 19 20 16 O 0.000000 17 C 3.130986 0.000000 18 C 3.950051 1.403187 0.000000 19 C 4.715622 2.431733 1.394422 0.000000 20 C 4.815620 2.813328 2.418581 1.395714 0.000000 21 C 4.173877 2.431312 2.786361 2.412862 1.396113 22 C 3.282100 1.403856 2.413095 2.787151 2.418907 23 H 3.261400 2.157168 3.399193 3.873855 3.401938 24 H 4.728796 3.412108 3.873136 3.399873 2.157039 25 H 5.708784 3.899969 3.403938 2.157500 1.086642 26 H 5.554888 3.412384 2.150866 1.086784 2.156883 27 H 4.360651 2.155125 1.086666 2.153111 3.402053 28 H 5.141045 2.671559 2.829134 4.023394 4.855671 29 H 6.101522 4.636684 5.075709 6.387691 7.195034 30 C 5.947844 5.823043 6.630492 8.005682 8.629318 31 C 7.146600 6.630270 7.429958 8.774538 9.372695 32 C 8.347413 8.005496 8.774583 10.130580 10.757982 33 C 8.537335 8.629255 9.372880 10.758134 11.431125 34 C 7.570959 8.033553 8.759940 10.148901 10.839329 35 C 6.222205 6.665216 7.414280 8.797213 9.467036 36 H 5.561675 6.403024 7.111854 8.470391 9.148334 37 H 7.993450 8.756940 9.445778 10.826554 11.538529 38 H 9.571194 9.714341 10.442488 11.829185 12.514818 39 H 9.267552 8.711405 9.472370 10.798181 11.402604 40 H 7.268886 6.339183 7.148599 8.435364 8.975341 41 O 4.879122 5.948028 7.146860 8.347636 8.537516 42 H 4.452384 7.056093 7.965290 8.999091 9.230660 43 H 5.402052 7.449784 8.467567 9.637479 9.911957 44 H 4.542041 6.845721 7.984282 9.003155 9.044181 21 22 23 24 25 21 C 0.000000 22 C 1.393802 0.000000 23 H 2.151881 1.086841 0.000000 24 H 1.086821 2.150108 2.472099 0.000000 25 H 2.157807 3.404003 4.299182 2.487985 0.000000 26 H 3.400057 3.873904 4.960627 4.301403 2.488005 27 H 3.872927 3.398404 4.297889 4.959727 4.299903 28 H 4.764185 3.812123 4.248862 5.707871 5.845602 29 H 6.896362 5.704646 5.787732 7.757691 8.228256 30 C 8.033460 6.665095 6.402794 8.756736 9.714404 31 C 8.759596 7.413925 7.111392 9.445316 10.442299 32 C 10.148578 8.796884 8.469947 10.826101 11.829028 33 C 10.839148 9.466831 9.148005 11.538213 12.514818 34 C 10.271136 8.901883 8.618338 10.992255 11.923962 35 C 8.901923 7.538758 7.287565 9.635625 10.550796 36 H 8.618506 7.287682 7.083196 9.363836 10.218398 37 H 10.992384 9.635702 9.363781 11.717036 12.616542 38 H 11.923775 10.550588 10.218063 12.616215 13.598024 39 H 10.786396 9.460741 9.116015 11.435649 12.456868 40 H 8.350842 7.050727 6.745846 9.004483 10.019755 41 O 7.571086 6.222350 5.561798 7.993496 9.571366 42 H 8.468605 7.359055 6.937585 8.897309 10.154211 43 H 9.068482 7.812945 7.281659 9.514526 10.908013 44 H 8.066177 6.909307 6.255490 8.352513 9.975779 26 27 28 29 30 26 H 0.000000 27 H 2.474232 0.000000 28 H 4.585352 2.559225 0.000000 29 H 6.941886 4.642570 2.466389 0.000000 30 C 8.711680 6.339579 4.636632 2.671473 0.000000 31 C 9.472424 7.148798 5.075516 2.829039 1.403172 32 C 10.798290 8.435614 6.387466 4.023211 2.431699 33 C 11.402872 8.975722 7.194821 4.855395 2.813268 34 C 10.786831 8.351364 6.896232 4.763913 2.431273 35 C 9.461166 7.051244 5.704569 3.811901 1.403843 36 H 9.116550 6.746449 5.787692 4.248630 2.157157 37 H 11.436219 9.005110 7.757589 5.707577 3.412086 38 H 12.457148 10.020142 8.228023 5.845309 3.899911 39 H 11.458922 9.148002 6.941621 4.585201 3.412356 40 H 9.147843 6.939683 4.642319 2.559238 2.155117 41 O 9.267796 7.269210 6.101636 5.140939 3.130606 42 H 9.773828 8.018164 7.979620 7.488718 5.655935 43 H 10.458633 8.468032 7.875473 6.897562 4.631499 44 H 9.907462 8.206598 7.800102 7.305170 5.404572 31 32 33 34 35 31 C 0.000000 32 C 1.394434 0.000000 33 C 2.418583 1.395712 0.000000 34 C 2.786384 2.412879 1.396117 0.000000 35 C 2.413125 2.787175 2.418908 1.393804 0.000000 36 H 3.399210 3.873882 3.401960 2.151913 1.086844 37 H 3.873160 3.399880 2.157033 1.086822 2.150125 38 H 3.403947 2.157504 1.086643 2.157791 3.403993 39 H 2.150874 1.086784 2.156888 3.400074 3.873928 40 H 1.086662 2.153138 3.402064 3.872947 3.398421 41 O 3.949701 4.715236 4.815156 4.173379 3.281632 42 H 6.899958 7.501318 7.032827 5.821480 5.021361 43 H 5.692317 6.095659 5.571934 4.484064 3.915902 44 H 6.454684 7.110557 6.868639 5.898523 5.086557 36 37 38 39 40 36 H 0.000000 37 H 2.472165 0.000000 38 H 4.299196 2.487945 0.000000 39 H 4.960654 4.301406 2.488023 0.000000 40 H 4.297883 4.959748 4.299929 2.474266 0.000000 41 O 3.260936 4.728329 5.708329 5.554548 4.360412 42 H 4.174842 5.721670 7.774099 8.517307 7.555926 43 H 3.339601 4.420087 6.243426 7.059558 6.427697 44 H 4.541322 6.028470 7.638305 8.020288 6.959336 41 42 43 44 41 O 0.000000 42 H 3.711450 0.000000 43 H 2.629140 1.796606 0.000000 44 H 2.655742 1.797394 1.778702 0.000000 Stoichiometry C22H18O4 Framework group C1[X(C22H18O4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851694 3.546181 -0.797845 2 8 0 -1.211835 2.260544 -0.873153 3 6 0 -1.447620 1.441634 0.179673 4 6 0 -0.702784 0.140953 0.042498 5 6 0 -1.423447 -1.070947 0.057523 6 6 0 -0.694335 -2.267210 0.020918 7 6 0 0.693960 -2.267292 -0.021481 8 6 0 1.423255 -1.071134 -0.057769 9 6 0 0.702776 0.140876 -0.042594 10 6 0 1.447675 1.441557 -0.179694 11 8 0 1.212554 2.260269 0.873384 12 6 0 1.852613 3.545875 0.797933 13 1 0 1.560535 4.070278 1.708058 14 1 0 2.938322 3.429286 0.749580 15 1 0 1.514982 4.089053 -0.088680 16 8 0 2.176490 1.725126 -1.101776 17 6 0 2.910941 -1.131835 -0.052285 18 6 0 3.589111 -1.960921 -0.958728 19 6 0 4.979454 -2.063065 -0.928293 20 6 0 5.715459 -1.343976 0.014695 21 6 0 5.051252 -0.520951 0.926062 22 6 0 3.661784 -0.416040 0.893592 23 1 0 3.150073 0.211809 1.618287 24 1 0 5.615353 0.035690 1.669783 25 1 0 6.798811 -1.424665 0.039795 26 1 0 5.487950 -2.701494 -1.645886 27 1 0 3.021860 -2.509989 -1.705450 28 1 0 1.232868 -3.210268 -0.014667 29 1 0 -1.233355 -3.210117 0.013974 30 6 0 -2.911163 -1.131593 0.052256 31 6 0 -3.589150 -1.960707 0.958785 32 6 0 -4.979507 -2.062868 0.928521 33 6 0 -5.715628 -1.343761 -0.014358 34 6 0 -5.051562 -0.520695 -0.925797 35 6 0 -3.662086 -0.415784 -0.893528 36 1 0 -3.150440 0.212085 -1.618254 37 1 0 -5.615790 0.035933 -1.669433 38 1 0 -6.798983 -1.424455 -0.039344 39 1 0 -5.487901 -2.701325 1.646161 40 1 0 -3.021769 -2.509810 1.705378 41 8 0 -2.176873 1.725113 1.101418 42 1 0 -1.559116 4.070711 -1.707747 43 1 0 -2.937460 3.429813 -0.750036 44 1 0 -1.514456 4.089256 0.088996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675064 0.1363611 0.1075509 Standard basis: 6-31G(d) (6D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 426 symmetry adapted basis functions of A symmetry. 426 basis functions, 800 primitive gaussians, 426 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2237.9630019545 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+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= 426 RedAO= T EigKep= 2.44D-04 NBF= 426 NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133848/Gau-95119.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) = -1150.09570461 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 426 NBasis= 426 NAE= 91 NBE= 91 NFC= 0 NFV= 0 NROrb= 426 NOA= 91 NOB= 91 NVA= 335 NVB= 335 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 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=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 4.20D+02 1.29D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 5.29D+01 1.26D+00. 132 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 4.44D-01 8.29D-02. 132 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 2.13D-03 4.94D-03. 132 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 3.74D-06 1.80D-04. 107 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 4.29D-09 6.19D-06. 23 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 4.16D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 3.05D-14 1.00D-09 XBig12= 3.78D-15 5.18D-09. 2 vectors produced by pass 8 Test12= 3.05D-14 1.00D-09 XBig12= 3.65D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 795 with 135 vectors. Isotropic polarizability for W= 0.000000 246.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.39208 0.39973 0.40785 Alpha virt. eigenvalues -- 0.41400 0.46007 0.46649 0.47606 0.50006 Alpha virt. eigenvalues -- 0.50707 0.51261 0.51631 0.52405 0.53288 Alpha virt. eigenvalues -- 0.53440 0.53565 0.53649 0.54318 0.55160 Alpha virt. eigenvalues -- 0.55374 0.55677 0.56372 0.56435 0.57051 Alpha virt. eigenvalues -- 0.57802 0.58323 0.58481 0.59033 0.59253 Alpha virt. eigenvalues -- 0.59547 0.59557 0.60727 0.61211 0.61281 Alpha virt. eigenvalues -- 0.61443 0.61733 0.61759 0.61901 0.62703 Alpha virt. eigenvalues -- 0.63265 0.63746 0.64120 0.65004 0.65214 Alpha virt. eigenvalues -- 0.66450 0.67138 0.67490 0.69008 0.69673 Alpha virt. eigenvalues -- 0.72027 0.72074 0.73588 0.75085 0.76034 Alpha virt. eigenvalues -- 0.76064 0.78707 0.79444 0.80777 0.80995 Alpha virt. eigenvalues -- 0.81781 0.82341 0.83200 0.83337 0.83972 Alpha virt. eigenvalues -- 0.83993 0.84328 0.84644 0.84758 0.85891 Alpha virt. eigenvalues -- 0.86089 0.86567 0.86772 0.87059 0.87844 Alpha virt. eigenvalues -- 0.88249 0.89067 0.90224 0.91090 0.91669 Alpha virt. eigenvalues -- 0.91804 0.93176 0.94805 0.94868 0.95689 Alpha virt. eigenvalues -- 0.96781 0.97724 0.98848 0.99135 0.99991 Alpha virt. eigenvalues -- 1.00717 1.01586 1.01759 1.02039 1.03062 Alpha virt. eigenvalues -- 1.03191 1.06814 1.08362 1.09209 1.10240 Alpha virt. eigenvalues -- 1.12453 1.12583 1.13034 1.13662 1.14174 Alpha virt. eigenvalues -- 1.14982 1.15796 1.17238 1.19504 1.20155 Alpha virt. eigenvalues -- 1.20941 1.21761 1.22601 1.22917 1.25174 Alpha virt. eigenvalues -- 1.26770 1.27005 1.28328 1.29868 1.30154 Alpha virt. eigenvalues -- 1.31980 1.35133 1.37000 1.37002 1.40285 Alpha virt. eigenvalues -- 1.40848 1.43352 1.43466 1.44087 1.44853 Alpha virt. eigenvalues -- 1.45859 1.47270 1.47311 1.48003 1.48476 Alpha virt. eigenvalues -- 1.49156 1.49317 1.49676 1.50096 1.51588 Alpha virt. eigenvalues -- 1.51632 1.52487 1.53399 1.56877 1.61937 Alpha virt. eigenvalues -- 1.64198 1.65813 1.67361 1.68726 1.68782 Alpha virt. eigenvalues -- 1.69845 1.70252 1.75087 1.75241 1.76319 Alpha virt. eigenvalues -- 1.77841 1.79839 1.80253 1.80907 1.81193 Alpha virt. eigenvalues -- 1.82506 1.84431 1.85413 1.86532 1.86682 Alpha virt. eigenvalues -- 1.87363 1.88514 1.90202 1.90636 1.91692 Alpha virt. eigenvalues -- 1.92205 1.92445 1.94029 1.97349 1.97499 Alpha virt. eigenvalues -- 1.98009 1.99158 1.99607 2.00256 2.01122 Alpha virt. eigenvalues -- 2.03138 2.03727 2.03906 2.04745 2.05573 Alpha virt. eigenvalues -- 2.06870 2.07882 2.09986 2.10242 2.11293 Alpha virt. eigenvalues -- 2.12432 2.12518 2.13283 2.14748 2.15065 Alpha virt. eigenvalues -- 2.15500 2.15527 2.16690 2.16943 2.19885 Alpha virt. eigenvalues -- 2.22415 2.22790 2.24651 2.25985 2.26766 Alpha virt. eigenvalues -- 2.28239 2.29412 2.30039 2.30615 2.30842 Alpha virt. eigenvalues -- 2.30853 2.31246 2.32399 2.32763 2.35370 Alpha virt. eigenvalues -- 2.37814 2.38037 2.40924 2.42253 2.44050 Alpha virt. eigenvalues -- 2.50571 2.50975 2.51531 2.55239 2.57621 Alpha virt. 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-0.082890 0.000424 -0.000078 3 C -0.016569 0.205568 4.568745 0.302968 -0.052054 0.009143 4 C 0.007157 -0.082890 0.302968 5.041871 0.480635 -0.020482 5 C -0.000072 0.000424 -0.052054 0.480635 4.858910 0.493736 6 C 0.000004 -0.000078 0.009143 -0.020482 0.493736 5.065597 7 C 0.000000 -0.000002 -0.000631 -0.062163 -0.012148 0.449823 8 C 0.000010 0.000030 0.007329 -0.000731 -0.042782 -0.012136 9 C 0.000036 -0.001370 -0.048461 0.436134 -0.000756 -0.062168 10 C -0.000477 0.011158 -0.024668 -0.048444 0.007329 -0.000631 11 O -0.000003 -0.003797 0.011155 -0.001374 0.000029 -0.000002 12 C 0.000006 -0.000004 -0.000477 0.000036 0.000010 0.000000 13 H -0.000015 -0.000025 -0.000053 -0.000021 -0.000000 0.000000 14 H 0.000006 -0.000001 0.000047 -0.000022 0.000000 0.000000 15 H 0.000375 0.000888 -0.000239 0.000035 -0.000000 -0.000000 16 O 0.000034 -0.001075 -0.000738 0.000880 -0.000024 -0.000000 17 C -0.000000 -0.000001 -0.000038 0.007463 0.000347 0.006548 18 C 0.000000 -0.000000 0.000000 -0.000177 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0.005830 -0.000148 35 C 0.000026 -0.002584 0.007746 -0.010603 -0.043636 0.003023 36 H -0.000107 0.005824 0.000390 0.002834 -0.007408 0.000075 37 H 0.000000 -0.000002 0.000006 -0.000005 -0.000184 0.000001 38 H 0.000000 0.000000 -0.000000 0.000000 0.000002 0.000000 39 H 0.000000 -0.000000 -0.000000 0.000001 -0.000183 -0.000004 40 H 0.000000 0.000000 -0.000009 0.000224 -0.007060 0.003752 41 O 0.005565 -0.079977 0.532340 -0.063581 -0.002146 0.000084 42 H 0.376418 -0.032338 0.005207 -0.000036 0.000001 -0.000000 43 H 0.373707 -0.030708 -0.005519 -0.000176 0.000037 0.000000 44 H 0.372103 -0.031417 -0.004261 0.000046 -0.000018 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000010 0.000036 -0.000477 -0.000003 0.000006 2 O -0.000002 0.000030 -0.001370 0.011158 -0.003797 -0.000004 3 C -0.000631 0.007329 -0.048461 -0.024668 0.011155 -0.000477 4 C -0.062163 -0.000731 0.436134 -0.048444 -0.001374 0.000036 5 C -0.012148 -0.042782 -0.000756 0.007329 0.000029 0.000010 6 C 0.449823 -0.012136 -0.062168 -0.000631 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C 0.000000 0.000000 0.000000 0.000013 -0.000155 -0.013445 4 C 0.000000 -0.000000 -0.000004 0.001253 0.004662 -0.045675 5 C -0.000000 -0.000000 -0.000009 0.002663 -0.038307 0.334797 6 C 0.000000 -0.000000 -0.000108 -0.036086 0.348606 -0.065586 7 C 0.000000 -0.000004 0.003751 0.348600 -0.036084 0.006549 8 C 0.000002 -0.000183 -0.007062 -0.038305 0.002663 0.000347 9 C 0.000000 0.000001 0.000224 0.004662 0.001253 0.007464 10 C -0.000000 -0.000000 -0.000009 -0.000155 0.000013 -0.000038 11 O 0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000001 12 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 O 0.000000 -0.000000 -0.000008 0.000001 -0.000000 0.000000 17 C 0.000562 0.003606 -0.045058 -0.005258 -0.000201 0.000005 18 C 0.004843 -0.038936 0.353386 0.005391 -0.000005 -0.000000 19 C -0.043240 0.357126 -0.042862 -0.000165 -0.000000 0.000000 20 C 0.358999 -0.042995 0.004706 -0.000006 -0.000000 0.000000 21 C -0.043257 0.004571 0.000335 -0.000025 -0.000000 -0.000000 22 C 0.004964 0.000812 0.006000 0.000280 0.000001 0.000000 23 H -0.000172 0.000017 -0.000173 0.000019 0.000000 0.000000 24 H -0.005547 -0.000188 0.000017 0.000000 0.000000 -0.000000 25 H 0.597753 -0.005536 -0.000174 -0.000000 -0.000000 -0.000000 26 H -0.005536 0.595210 -0.005598 0.000006 0.000000 -0.000000 27 H -0.000174 -0.005598 0.595846 0.001840 0.000004 -0.000000 28 H -0.000000 0.000006 0.001840 0.575324 -0.004610 -0.000202 29 H -0.000000 0.000000 0.000004 -0.004610 0.575314 -0.005257 30 C -0.000000 -0.000000 -0.000000 -0.000202 -0.005257 4.791491 31 C 0.000000 -0.000000 -0.000000 -0.000005 0.005391 0.529208 32 C -0.000000 -0.000000 0.000000 -0.000000 -0.000166 -0.015539 33 C -0.000000 0.000000 -0.000000 -0.000000 -0.000006 -0.032568 34 C -0.000000 0.000000 -0.000000 -0.000000 -0.000025 -0.016500 35 C 0.000000 -0.000000 0.000000 0.000001 0.000280 0.525961 36 H -0.000000 0.000000 -0.000000 0.000000 0.000019 -0.047259 37 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.003576 38 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000562 39 H 0.000000 0.000000 -0.000000 0.000000 0.000006 0.003606 40 H -0.000000 -0.000000 0.000000 0.000004 0.001840 -0.045058 41 O -0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.002205 42 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000047 44 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000002 31 32 33 34 35 36 1 C 0.000002 0.000000 -0.000000 -0.000018 0.000026 -0.000107 2 O -0.000007 -0.000000 0.000000 0.000061 -0.002584 0.005824 3 C 0.000114 -0.000036 -0.000015 -0.000328 0.007746 0.000390 4 C 0.005021 -0.000144 0.000010 0.000415 -0.010603 0.002834 5 C -0.041318 0.005545 0.000760 0.005830 -0.043636 -0.007408 6 C -0.009495 0.000380 0.000009 -0.000148 0.003023 0.000075 7 C 0.000345 0.000000 -0.000000 0.000001 -0.000185 -0.000011 8 C 0.000012 -0.000000 0.000000 -0.000000 0.000019 -0.000005 9 C -0.000177 0.000002 -0.000000 0.000004 0.000169 -0.000212 10 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 -0.000001 11 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 12 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H -0.000005 -0.000000 -0.000000 -0.000000 0.000001 0.000000 29 H 0.005391 -0.000166 -0.000006 -0.000025 0.000280 0.000019 30 C 0.529208 -0.015539 -0.032568 -0.016500 0.525961 -0.047259 31 C 4.963453 0.516514 -0.037249 -0.044778 -0.049825 0.005675 32 C 0.516514 4.871720 0.549929 -0.025929 -0.045090 0.000358 33 C -0.037249 0.549929 4.847486 0.550141 -0.037611 0.004640 34 C -0.044778 -0.025929 0.550141 4.869080 0.517122 -0.039249 35 C -0.049825 -0.045090 -0.037611 0.517122 4.980643 0.347166 36 H 0.005675 0.000358 0.004640 -0.039249 0.347166 0.593250 37 H 0.000871 0.004518 -0.042710 0.356496 -0.038809 -0.005519 38 H 0.004843 -0.043240 0.359000 -0.043258 0.004964 -0.000172 39 H -0.038937 0.357124 -0.042994 0.004571 0.000812 0.000017 40 H 0.353388 -0.042861 0.004706 0.000335 0.005999 -0.000173 41 O -0.000673 0.000014 0.000015 -0.000319 -0.000557 -0.001511 42 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 -0.000033 43 H -0.000000 -0.000000 0.000000 -0.000004 0.000546 -0.000215 44 H 0.000000 -0.000000 0.000000 0.000001 -0.000012 0.000056 37 38 39 40 41 42 1 C 0.000000 0.000000 0.000000 0.000000 0.005565 0.376418 2 O -0.000002 0.000000 -0.000000 0.000000 -0.079977 -0.032338 3 C 0.000006 -0.000000 -0.000000 -0.000009 0.532340 0.005207 4 C -0.000005 0.000000 0.000001 0.000224 -0.063581 -0.000036 5 C -0.000184 0.000002 -0.000183 -0.007060 -0.002146 0.000001 6 C 0.000001 0.000000 -0.000004 0.003752 0.000084 -0.000000 7 C -0.000000 0.000000 -0.000000 -0.000108 -0.000000 0.000000 8 C -0.000000 -0.000000 -0.000000 -0.000009 -0.000024 -0.000000 9 C -0.000000 0.000000 -0.000000 -0.000004 0.000883 -0.000021 10 C 0.000000 0.000000 0.000000 0.000000 -0.000737 -0.000053 11 O -0.000000 -0.000000 0.000000 0.000000 -0.001072 -0.000025 12 C 0.000000 -0.000000 0.000000 -0.000000 0.000034 -0.000015 13 H 0.000000 0.000000 -0.000000 0.000000 0.000018 -0.000001 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000001 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000006 0.000122 16 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 0.000018 17 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 0.000004 -0.000000 0.000000 29 H 0.000000 -0.000000 0.000006 0.001840 0.000001 0.000000 30 C 0.003576 0.000562 0.003606 -0.045058 0.002205 0.000000 31 C 0.000871 0.004843 -0.038937 0.353388 -0.000673 0.000000 32 C 0.004518 -0.043240 0.357124 -0.042861 0.000014 0.000000 33 C -0.042710 0.359000 -0.042994 0.004706 0.000015 -0.000000 34 C 0.356496 -0.043258 0.004571 0.000335 -0.000319 -0.000000 35 C -0.038809 0.004964 0.000812 0.005999 -0.000557 0.000005 36 H -0.005519 -0.000172 0.000017 -0.000173 -0.001511 -0.000033 37 H 0.596335 -0.005548 -0.000188 0.000017 0.000001 0.000000 38 H -0.005548 0.597758 -0.005536 -0.000174 0.000000 -0.000000 39 H -0.000188 -0.005536 0.595213 -0.005597 -0.000000 -0.000000 40 H 0.000017 -0.000174 -0.005597 0.595838 -0.000008 0.000000 41 O 0.000001 0.000000 -0.000000 -0.000008 8.062850 0.000771 42 H 0.000000 -0.000000 -0.000000 0.000000 0.000771 0.544189 43 H 0.000006 -0.000000 0.000000 -0.000000 0.006100 -0.031027 44 H -0.000000 0.000000 -0.000000 0.000000 0.004997 -0.031536 43 44 1 C 0.373707 0.372103 2 O -0.030708 -0.031417 3 C -0.005519 -0.004261 4 C -0.000176 0.000046 5 C 0.000037 -0.000018 6 C 0.000000 0.000000 7 C 0.000000 -0.000000 8 C 0.000000 -0.000000 9 C -0.000022 0.000034 10 C 0.000047 -0.000239 11 O -0.000001 0.000887 12 C 0.000006 0.000375 13 H -0.000001 0.000122 14 H -0.000000 0.000013 15 H 0.000013 -0.000224 16 O -0.000001 -0.000006 17 C -0.000000 0.000000 18 C 0.000000 0.000000 19 C -0.000000 0.000000 20 C 0.000000 -0.000000 21 C 0.000000 0.000000 22 C 0.000000 0.000000 23 H 0.000000 -0.000000 24 H -0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 -0.000000 27 H 0.000000 0.000000 28 H 0.000000 -0.000000 29 H 0.000000 -0.000000 30 C 0.000047 -0.000002 31 C -0.000000 0.000000 32 C -0.000000 -0.000000 33 C 0.000000 0.000000 34 C -0.000004 0.000001 35 C 0.000546 -0.000012 36 H -0.000215 0.000056 37 H 0.000006 -0.000000 38 H -0.000000 0.000000 39 H 0.000000 -0.000000 40 H -0.000000 0.000000 41 O 0.006100 0.004997 42 H -0.031027 -0.031536 43 H 0.550552 -0.036855 44 H -0.036855 0.556068 Mulliken charges: 1 1 C -0.221522 2 O -0.448629 3 C 0.516931 4 C 0.044921 5 C 0.057021 6 C -0.174006 7 C -0.174005 8 C 0.057077 9 C 0.044894 10 C 0.516954 11 O -0.448643 12 C -0.221523 13 H 0.168357 14 H 0.173486 15 H 0.169887 16 O -0.465282 17 C 0.081602 18 C -0.162386 19 C -0.133093 20 C -0.123546 21 C -0.133500 22 C -0.165600 23 H 0.141584 24 H 0.131136 25 H 0.130803 26 H 0.132091 27 H 0.134954 28 H 0.144758 29 H 0.144763 30 C 0.081616 31 C -0.162373 32 C -0.133101 33 C -0.123543 34 C -0.133501 35 C -0.165562 36 H 0.141569 37 H 0.131135 38 H 0.130800 39 H 0.132089 40 H 0.134957 41 O -0.465266 42 H 0.168357 43 H 0.173468 44 H 0.169869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290171 2 O -0.448629 3 C 0.516931 4 C 0.044921 5 C 0.057021 6 C -0.029243 7 C -0.029246 8 C 0.057077 9 C 0.044894 10 C 0.516954 11 O -0.448643 12 C 0.290207 16 O -0.465282 17 C 0.081602 18 C -0.027432 19 C -0.001002 20 C 0.007257 21 C -0.002364 22 C -0.024016 30 C 0.081616 31 C -0.027416 32 C -0.001012 33 C 0.007257 34 C -0.002366 35 C -0.023993 41 O -0.465266 APT charges: 1 1 C 0.476211 2 O -0.838001 3 C 1.174777 4 C -0.130188 5 C 0.101968 6 C -0.060281 7 C -0.060207 8 C 0.101933 9 C -0.130077 10 C 1.174697 11 O -0.837964 12 C 0.476167 13 H -0.006599 14 H -0.015128 15 H -0.024077 16 O -0.696928 17 C 0.087046 18 C -0.061373 19 C -0.001250 20 C -0.039063 21 C -0.000031 22 C -0.084917 23 H 0.037642 24 H 0.005516 25 H 0.008985 26 H 0.004056 27 H 0.034307 28 H 0.027324 29 H 0.027331 30 C 0.087067 31 C -0.061392 32 C -0.001246 33 C -0.039067 34 C -0.000020 35 C -0.084888 36 H 0.037618 37 H 0.005512 38 H 0.008980 39 H 0.004054 40 H 0.034314 41 O -0.696940 42 H -0.006607 43 H -0.015152 44 H -0.024110 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430341 2 O -0.838001 3 C 1.174777 4 C -0.130188 5 C 0.101968 6 C -0.032950 7 C -0.032883 8 C 0.101933 9 C -0.130077 10 C 1.174697 11 O -0.837964 12 C 0.430364 16 O -0.696928 17 C 0.087046 18 C -0.027066 19 C 0.002806 20 C -0.030078 21 C 0.005485 22 C -0.047275 30 C 0.087067 31 C -0.027078 32 C 0.002808 33 C -0.030087 34 C 0.005492 35 C -0.047271 41 O -0.696940 Electronic spatial extent (au): = 9843.6799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.1237 Z= 0.0004 Tot= 0.1237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.5031 YY= -127.5459 ZZ= -150.8293 XY= 0.0023 XZ= 9.4704 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7897 YY= 9.7469 ZZ= -13.5365 XY= 0.0023 XZ= 9.4704 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0225 YYY= 101.1004 ZZZ= 0.0048 XYY= 0.0111 XXY= -10.4429 XXZ= 0.0023 XZZ= -0.0008 YZZ= 9.2688 YYZ= -0.0015 XYZ= 51.8871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8457.8321 YYYY= -2880.2251 ZZZZ= -646.2213 XXXY= 0.0101 XXXZ= 79.8424 YYYX= 0.0401 YYYZ= 0.0115 ZZZX= 7.1463 ZZZY= 0.0055 XXYY= -2042.9528 XXZZ= -1669.0726 YYZZ= -624.4609 XXYZ= -0.0041 YYXZ= -21.9860 ZZXY= 0.0028 N-N= 2.237963001955D+03 E-N=-7.151713836263D+03 KE= 1.139334065930D+03 Exact polarizability: 365.893 -0.003 218.590 -2.700 0.002 154.524 Approx polarizability: 498.100 -0.006 339.202 -15.677 0.004 281.028 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1317 -2.3187 -2.2597 -0.0004 0.0008 0.0009 Low frequencies --- 35.4226 35.6790 39.4230 Diagonal vibrational polarizability: 52.4190695 32.8171566 30.8141827 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 35.4225 35.6786 39.4222 Red. masses -- 5.0527 4.9156 4.9429 Frc consts -- 0.0037 0.0037 0.0045 IR Inten -- 0.1204 0.5719 2.0933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.22 0.10 0.03 0.04 0.19 0.10 0.06 2 8 -0.07 0.03 0.11 0.08 0.02 0.06 0.12 0.07 0.02 3 6 0.01 -0.01 0.10 -0.02 0.00 0.02 -0.02 0.01 -0.06 4 6 0.00 -0.01 0.01 -0.02 0.00 0.06 -0.03 0.00 -0.07 5 6 -0.00 -0.01 0.00 -0.01 -0.00 0.10 -0.03 -0.00 -0.05 6 6 -0.00 -0.01 -0.01 -0.01 -0.00 0.17 -0.02 -0.00 -0.07 7 6 0.00 -0.01 0.01 -0.01 0.00 0.17 -0.02 0.00 -0.07 8 6 0.00 -0.01 -0.00 -0.01 0.00 0.10 -0.03 0.00 -0.05 9 6 -0.00 -0.01 -0.01 -0.02 -0.00 0.06 -0.03 -0.00 -0.07 10 6 -0.01 -0.01 -0.10 -0.02 -0.00 0.02 -0.02 -0.01 -0.06 11 8 0.07 0.03 -0.11 0.08 -0.02 0.06 0.12 -0.07 0.02 12 6 0.07 0.02 -0.22 0.09 -0.03 0.04 0.19 -0.10 0.06 13 1 0.15 0.06 -0.21 0.18 -0.05 0.07 0.31 -0.16 0.13 14 1 0.06 0.02 -0.30 0.09 -0.05 -0.05 0.18 -0.17 -0.05 15 1 -0.00 -0.01 -0.21 0.03 -0.00 0.08 0.14 -0.01 0.14 16 8 -0.08 -0.05 -0.16 -0.09 0.01 -0.03 -0.10 0.03 -0.12 17 6 -0.00 -0.00 0.02 -0.01 0.01 0.03 -0.03 0.02 -0.01 18 6 0.02 -0.07 0.09 -0.07 -0.04 0.03 0.02 0.03 0.02 19 6 0.02 -0.06 0.12 -0.06 -0.02 -0.07 0.02 0.05 0.08 20 6 0.00 0.01 0.08 -0.00 0.05 -0.17 -0.03 0.07 0.10 21 6 -0.02 0.08 0.01 0.05 0.09 -0.16 -0.07 0.06 0.07 22 6 -0.02 0.07 -0.02 0.05 0.07 -0.07 -0.08 0.04 0.02 23 1 -0.03 0.12 -0.07 0.09 0.10 -0.07 -0.11 0.03 -0.00 24 1 -0.03 0.14 -0.03 0.10 0.14 -0.24 -0.11 0.08 0.09 25 1 0.00 0.02 0.10 -0.00 0.06 -0.24 -0.03 0.09 0.14 26 1 0.03 -0.11 0.18 -0.11 -0.05 -0.07 0.06 0.06 0.10 27 1 0.03 -0.12 0.12 -0.11 -0.08 0.10 0.06 0.01 0.00 28 1 -0.00 -0.01 0.02 -0.01 0.00 0.21 -0.02 0.00 -0.06 29 1 0.00 -0.01 -0.02 -0.01 -0.00 0.21 -0.02 -0.00 -0.06 30 6 0.00 -0.00 -0.02 -0.01 -0.01 0.03 -0.03 -0.02 -0.01 31 6 -0.02 -0.07 -0.09 -0.07 0.04 0.03 0.02 -0.03 0.02 32 6 -0.02 -0.06 -0.12 -0.06 0.02 -0.07 0.02 -0.05 0.08 33 6 -0.00 0.01 -0.08 -0.00 -0.05 -0.17 -0.03 -0.07 0.10 34 6 0.02 0.08 -0.01 0.05 -0.09 -0.16 -0.07 -0.06 0.07 35 6 0.02 0.07 0.02 0.05 -0.07 -0.07 -0.08 -0.04 0.02 36 1 0.03 0.12 0.07 0.09 -0.10 -0.07 -0.11 -0.03 -0.01 37 1 0.03 0.14 0.02 0.10 -0.14 -0.24 -0.11 -0.08 0.09 38 1 -0.00 0.02 -0.10 -0.00 -0.06 -0.24 -0.03 -0.09 0.14 39 1 -0.03 -0.11 -0.18 -0.11 0.05 -0.07 0.06 -0.05 0.10 40 1 -0.03 -0.12 -0.12 -0.11 0.09 0.10 0.06 -0.01 0.01 41 8 0.08 -0.05 0.16 -0.09 -0.01 -0.03 -0.10 -0.03 -0.12 42 1 -0.14 0.06 0.21 0.18 0.05 0.07 0.31 0.16 0.13 43 1 -0.06 0.02 0.30 0.09 0.05 -0.06 0.18 0.17 -0.05 44 1 0.01 -0.01 0.21 0.03 0.00 0.08 0.14 0.01 0.14 4 5 6 A A A Frequencies -- 51.9171 53.4169 58.9253 Red. masses -- 4.1960 4.1784 4.8246 Frc consts -- 0.0067 0.0070 0.0099 IR Inten -- 0.0697 0.2793 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.07 -0.08 -0.00 0.08 -0.02 -0.10 -0.12 2 8 -0.03 -0.02 0.04 -0.03 0.02 0.04 -0.02 -0.10 -0.07 3 6 -0.01 -0.04 0.03 -0.01 -0.03 -0.00 0.02 -0.05 -0.02 4 6 0.00 -0.04 0.00 0.01 -0.01 -0.04 0.00 -0.07 -0.01 5 6 0.00 -0.04 0.00 0.02 -0.01 -0.06 -0.00 -0.06 -0.02 6 6 -0.00 -0.04 0.00 0.02 -0.01 -0.08 -0.00 -0.06 -0.01 7 6 0.00 -0.04 -0.00 0.02 0.01 -0.08 0.00 -0.06 0.01 8 6 -0.00 -0.04 -0.00 0.02 0.01 -0.06 0.00 -0.06 0.02 9 6 -0.00 -0.04 -0.00 0.01 0.01 -0.04 -0.00 -0.07 0.01 10 6 0.01 -0.04 -0.03 -0.01 0.03 -0.00 -0.02 -0.05 0.02 11 8 0.03 -0.02 -0.04 -0.03 -0.02 0.04 0.02 -0.10 0.07 12 6 0.05 -0.04 -0.08 -0.08 0.00 0.08 0.02 -0.10 0.12 13 1 0.08 -0.01 -0.08 -0.09 -0.05 0.11 0.05 -0.15 0.15 14 1 0.05 -0.06 -0.09 -0.08 0.05 0.06 0.02 -0.10 0.08 15 1 0.05 -0.04 -0.08 -0.12 0.03 0.11 -0.01 -0.05 0.16 16 8 -0.00 -0.07 -0.05 -0.03 0.09 0.01 -0.07 -0.00 -0.00 17 6 -0.00 -0.01 0.01 0.02 -0.00 -0.04 0.00 -0.02 0.02 18 6 0.04 0.13 -0.08 0.02 -0.12 0.07 0.04 -0.04 0.06 19 6 0.04 0.19 -0.08 0.02 -0.16 0.12 0.05 0.07 0.03 20 6 0.00 0.11 0.01 0.02 -0.07 0.05 0.02 0.19 -0.05 21 6 -0.04 -0.03 0.11 0.02 0.06 -0.07 -0.01 0.19 -0.08 22 6 -0.04 -0.09 0.10 0.02 0.09 -0.11 -0.02 0.08 -0.04 23 1 -0.08 -0.19 0.16 0.03 0.18 -0.19 -0.04 0.09 -0.06 24 1 -0.07 -0.10 0.18 0.02 0.14 -0.13 -0.03 0.28 -0.13 25 1 0.01 0.15 0.01 0.02 -0.09 0.08 0.03 0.28 -0.08 26 1 0.08 0.30 -0.15 0.02 -0.26 0.21 0.07 0.06 0.05 27 1 0.07 0.19 -0.15 0.03 -0.20 0.13 0.06 -0.12 0.11 28 1 0.00 -0.04 -0.01 0.03 0.01 -0.09 -0.00 -0.06 0.02 29 1 -0.01 -0.04 0.01 0.03 -0.01 -0.09 0.00 -0.06 -0.02 30 6 0.00 -0.01 -0.01 0.02 0.00 -0.04 -0.00 -0.02 -0.02 31 6 -0.04 0.13 0.08 0.02 0.12 0.07 -0.04 -0.04 -0.06 32 6 -0.04 0.19 0.08 0.02 0.16 0.12 -0.05 0.07 -0.03 33 6 -0.00 0.11 -0.01 0.02 0.07 0.05 -0.02 0.19 0.05 34 6 0.04 -0.03 -0.11 0.02 -0.06 -0.07 0.01 0.19 0.08 35 6 0.04 -0.09 -0.10 0.02 -0.09 -0.11 0.02 0.08 0.04 36 1 0.08 -0.19 -0.16 0.03 -0.18 -0.19 0.04 0.09 0.06 37 1 0.07 -0.10 -0.18 0.02 -0.14 -0.13 0.03 0.28 0.13 38 1 -0.01 0.15 -0.01 0.02 0.09 0.08 -0.03 0.28 0.08 39 1 -0.08 0.30 0.15 0.02 0.26 0.21 -0.07 0.06 -0.05 40 1 -0.07 0.19 0.15 0.03 0.20 0.13 -0.06 -0.12 -0.11 41 8 0.00 -0.07 0.05 -0.03 -0.09 0.01 0.07 -0.00 0.00 42 1 -0.08 -0.02 0.08 -0.09 0.05 0.11 -0.05 -0.15 -0.15 43 1 -0.05 -0.06 0.09 -0.08 -0.05 0.06 -0.02 -0.10 -0.08 44 1 -0.05 -0.04 0.08 -0.12 -0.03 0.11 0.01 -0.05 -0.16 7 8 9 A A A Frequencies -- 74.2468 92.1945 100.7106 Red. masses -- 3.8398 4.2488 4.7760 Frc consts -- 0.0125 0.0213 0.0285 IR Inten -- 0.2628 0.5499 0.5231 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.12 0.07 0.05 0.02 0.18 0.01 -0.04 2 8 0.12 0.02 0.05 -0.05 -0.01 -0.04 0.01 -0.07 -0.04 3 6 0.01 -0.03 -0.01 0.04 0.04 0.02 0.06 0.02 0.04 4 6 -0.00 -0.04 -0.01 -0.01 0.02 -0.01 0.00 -0.02 0.03 5 6 -0.00 -0.04 -0.02 -0.03 0.03 -0.02 0.00 -0.01 0.06 6 6 -0.00 -0.04 -0.01 -0.06 0.02 -0.06 0.00 -0.01 0.03 7 6 0.00 -0.04 0.01 -0.06 -0.02 -0.06 -0.00 -0.01 -0.03 8 6 0.00 -0.04 0.02 -0.03 -0.03 -0.02 -0.00 -0.01 -0.06 9 6 0.00 -0.04 0.01 -0.01 -0.02 -0.01 -0.00 -0.02 -0.03 10 6 -0.01 -0.03 0.01 0.04 -0.04 0.02 -0.06 0.02 -0.04 11 8 -0.12 0.02 -0.05 -0.05 0.01 -0.04 -0.01 -0.07 0.04 12 6 -0.24 0.07 -0.12 0.07 -0.05 0.02 -0.18 0.01 0.04 13 1 -0.36 0.13 -0.19 -0.09 0.03 -0.07 -0.09 -0.10 0.13 14 1 -0.22 0.17 -0.02 0.07 -0.14 0.28 -0.17 0.16 -0.15 15 1 -0.22 -0.05 -0.20 0.32 -0.07 -0.09 -0.40 0.04 0.14 16 8 0.05 -0.06 0.06 0.17 -0.10 0.11 -0.20 0.13 -0.11 17 6 0.00 -0.03 0.02 -0.03 -0.04 0.00 -0.00 0.00 -0.06 18 6 0.01 -0.02 0.02 -0.01 -0.06 0.04 0.03 0.02 -0.06 19 6 0.02 0.03 -0.01 0.00 0.02 0.03 0.02 0.00 0.01 20 6 0.01 0.06 -0.04 -0.02 0.12 -0.03 -0.01 -0.04 0.07 21 6 0.00 0.05 -0.03 -0.05 0.13 -0.06 -0.04 -0.05 0.05 22 6 -0.00 0.00 -0.00 -0.06 0.04 -0.04 -0.04 -0.02 -0.01 23 1 -0.01 -0.00 -0.00 -0.08 0.05 -0.06 -0.06 -0.04 -0.02 24 1 -0.00 0.08 -0.05 -0.07 0.20 -0.10 -0.07 -0.08 0.09 25 1 0.01 0.10 -0.06 -0.02 0.19 -0.05 -0.01 -0.06 0.12 26 1 0.02 0.04 -0.01 0.02 0.01 0.06 0.05 0.02 0.01 27 1 0.02 -0.04 0.03 0.01 -0.12 0.08 0.05 0.05 -0.09 28 1 -0.00 -0.04 0.01 -0.08 -0.03 -0.08 0.00 -0.01 -0.05 29 1 0.00 -0.04 -0.01 -0.08 0.03 -0.08 -0.00 -0.01 0.05 30 6 -0.00 -0.03 -0.02 -0.03 0.04 0.00 0.00 0.00 0.06 31 6 -0.01 -0.02 -0.02 -0.01 0.06 0.04 -0.03 0.02 0.06 32 6 -0.02 0.03 0.01 0.00 -0.02 0.03 -0.02 0.00 -0.01 33 6 -0.01 0.06 0.04 -0.02 -0.12 -0.03 0.01 -0.04 -0.07 34 6 -0.00 0.05 0.03 -0.05 -0.13 -0.06 0.04 -0.05 -0.05 35 6 0.00 0.00 0.00 -0.06 -0.04 -0.04 0.04 -0.02 0.01 36 1 0.01 -0.00 0.00 -0.08 -0.05 -0.06 0.06 -0.04 0.02 37 1 0.00 0.08 0.05 -0.07 -0.20 -0.10 0.07 -0.08 -0.09 38 1 -0.01 0.10 0.06 -0.02 -0.19 -0.05 0.01 -0.06 -0.12 39 1 -0.02 0.04 0.01 0.02 -0.01 0.06 -0.05 0.02 -0.01 40 1 -0.02 -0.04 -0.03 0.01 0.12 0.08 -0.05 0.05 0.09 41 8 -0.05 -0.06 -0.06 0.17 0.10 0.11 0.20 0.13 0.11 42 1 0.36 0.13 0.19 -0.09 -0.03 -0.07 0.09 -0.10 -0.13 43 1 0.22 0.17 0.02 0.07 0.14 0.28 0.17 0.16 0.15 44 1 0.22 -0.05 0.20 0.32 0.07 -0.09 0.40 0.04 -0.14 10 11 12 A A A Frequencies -- 119.0913 131.0463 134.4211 Red. masses -- 3.0508 3.5514 3.3361 Frc consts -- 0.0255 0.0359 0.0355 IR Inten -- 2.1355 0.2840 1.9371 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.10 -0.02 -0.04 -0.04 -0.13 0.05 0.06 2 8 -0.10 -0.00 -0.07 0.05 -0.01 0.05 0.01 0.12 -0.01 3 6 -0.04 -0.03 -0.07 -0.01 -0.00 0.04 0.06 0.04 -0.06 4 6 -0.03 -0.02 -0.10 0.00 0.00 0.06 0.03 0.03 -0.10 5 6 0.01 -0.04 -0.00 0.01 0.00 0.14 -0.00 0.05 -0.00 6 6 0.04 -0.02 0.14 0.00 0.00 0.08 -0.04 0.03 0.11 7 6 0.04 0.02 0.14 -0.00 0.00 -0.08 -0.04 -0.03 0.11 8 6 0.01 0.04 -0.00 -0.01 0.00 -0.14 -0.00 -0.05 -0.00 9 6 -0.03 0.02 -0.10 -0.00 0.00 -0.06 0.03 -0.03 -0.10 10 6 -0.04 0.03 -0.07 0.01 -0.00 -0.04 0.06 -0.04 -0.06 11 8 -0.10 0.00 -0.07 -0.05 -0.01 -0.05 0.01 -0.12 -0.01 12 6 0.04 -0.06 0.10 0.02 -0.04 0.04 -0.13 -0.05 0.06 13 1 -0.14 -0.04 0.03 -0.19 0.03 -0.07 -0.01 -0.21 0.19 14 1 0.04 -0.18 0.39 0.03 -0.09 0.32 -0.13 0.08 -0.18 15 1 0.34 -0.02 0.02 0.27 -0.07 -0.08 -0.37 0.05 0.20 16 8 0.04 0.04 -0.01 0.08 -0.01 0.02 0.07 0.02 -0.03 17 6 0.01 0.05 -0.02 -0.01 0.01 -0.14 -0.00 -0.07 0.02 18 6 -0.01 0.04 -0.02 0.06 -0.00 -0.08 0.02 -0.04 0.01 19 6 -0.01 -0.01 -0.01 0.06 -0.01 0.04 0.03 0.03 -0.01 20 6 0.00 -0.05 0.02 -0.01 0.00 0.09 0.01 0.06 -0.02 21 6 0.02 -0.03 0.01 -0.08 0.03 0.01 -0.02 0.01 0.01 22 6 0.02 0.02 -0.01 -0.07 0.03 -0.10 -0.02 -0.06 0.02 23 1 0.03 0.03 -0.00 -0.12 0.04 -0.15 -0.04 -0.08 0.03 24 1 0.03 -0.06 0.03 -0.13 0.04 0.04 -0.04 0.03 0.01 25 1 -0.00 -0.10 0.04 -0.02 -0.01 0.18 0.01 0.12 -0.04 26 1 -0.03 -0.02 -0.01 0.11 -0.03 0.09 0.05 0.06 -0.02 27 1 -0.02 0.06 -0.03 0.11 -0.02 -0.11 0.04 -0.06 0.01 28 1 0.07 0.04 0.24 -0.00 0.00 -0.13 -0.07 -0.04 0.20 29 1 0.07 -0.04 0.24 0.00 0.00 0.13 -0.07 0.04 0.20 30 6 0.01 -0.05 -0.02 0.01 0.01 0.14 -0.00 0.07 0.02 31 6 -0.01 -0.04 -0.02 -0.06 -0.00 0.08 0.02 0.04 0.01 32 6 -0.01 0.01 -0.01 -0.06 -0.01 -0.04 0.03 -0.03 -0.01 33 6 0.00 0.05 0.02 0.01 0.00 -0.09 0.01 -0.06 -0.02 34 6 0.02 0.03 0.01 0.08 0.03 -0.01 -0.02 -0.01 0.01 35 6 0.02 -0.02 -0.01 0.07 0.03 0.10 -0.02 0.06 0.02 36 1 0.03 -0.03 -0.00 0.12 0.04 0.15 -0.04 0.08 0.03 37 1 0.03 0.06 0.03 0.13 0.04 -0.04 -0.03 -0.03 0.01 38 1 -0.00 0.10 0.04 0.02 -0.01 -0.18 0.01 -0.12 -0.04 39 1 -0.03 0.02 -0.01 -0.11 -0.03 -0.09 0.05 -0.06 -0.02 40 1 -0.02 -0.06 -0.03 -0.11 -0.02 0.11 0.04 0.06 0.01 41 8 0.04 -0.04 -0.01 -0.08 -0.01 -0.02 0.07 -0.02 -0.03 42 1 -0.14 0.04 0.03 0.19 0.02 0.07 -0.01 0.21 0.19 43 1 0.04 0.18 0.39 -0.03 -0.09 -0.32 -0.13 -0.08 -0.18 44 1 0.34 0.02 0.02 -0.27 -0.07 0.08 -0.37 -0.05 0.20 13 14 15 A A A Frequencies -- 148.7337 152.0790 211.8294 Red. masses -- 1.2233 1.4082 6.6506 Frc consts -- 0.0159 0.0192 0.1758 IR Inten -- 0.0003 0.0392 0.0636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 0.01 0.02 0.00 2 8 -0.02 -0.01 -0.01 0.05 0.04 0.03 -0.03 -0.00 -0.02 3 6 0.01 0.00 0.00 0.02 0.01 -0.00 -0.02 -0.00 -0.01 4 6 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.01 0.02 -0.00 5 6 -0.00 -0.00 -0.02 0.00 0.02 0.00 0.08 -0.01 -0.00 6 6 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.04 0.00 7 6 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.00 8 6 0.00 -0.00 0.02 0.00 -0.02 0.00 -0.08 -0.01 0.01 9 6 0.00 -0.00 0.01 0.02 -0.01 0.00 -0.01 0.02 0.00 10 6 -0.01 0.00 -0.00 0.02 -0.01 -0.00 0.02 0.00 0.01 11 8 0.02 -0.01 0.01 0.05 -0.04 0.03 0.03 -0.00 0.02 12 6 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.01 0.01 -0.00 13 1 -0.32 0.15 -0.19 -0.37 0.14 -0.19 -0.02 0.02 -0.01 14 1 0.02 0.02 0.41 -0.01 0.09 0.38 -0.00 0.05 -0.01 15 1 0.30 -0.17 -0.21 0.21 -0.20 -0.22 -0.03 -0.01 -0.01 16 8 -0.06 0.02 -0.03 -0.04 0.03 -0.04 0.01 0.01 0.01 17 6 0.00 -0.00 0.02 0.00 -0.03 0.01 -0.15 -0.02 0.02 18 6 -0.01 0.00 0.01 0.01 -0.02 0.01 -0.20 -0.03 0.01 19 6 -0.01 0.00 -0.01 0.01 0.01 -0.00 -0.21 -0.01 -0.01 20 6 0.00 -0.00 -0.01 0.01 0.02 -0.01 -0.23 0.04 -0.02 21 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.21 0.03 -0.00 22 6 0.01 -0.01 0.02 -0.00 -0.02 0.01 -0.20 -0.00 0.02 23 1 0.02 -0.01 0.03 -0.01 -0.03 0.02 -0.23 -0.02 0.02 24 1 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.19 0.04 -0.02 25 1 0.00 -0.00 -0.02 0.01 0.04 -0.02 -0.22 0.07 -0.05 26 1 -0.02 0.01 -0.02 0.02 0.02 -0.01 -0.19 0.00 0.00 27 1 -0.02 0.01 0.02 0.01 -0.02 0.01 -0.23 -0.03 0.03 28 1 0.00 -0.00 0.02 -0.03 -0.02 -0.00 0.03 -0.02 -0.00 29 1 -0.00 -0.00 -0.02 -0.03 0.02 -0.00 -0.03 -0.02 -0.00 30 6 -0.00 -0.00 -0.02 0.00 0.03 0.01 0.15 -0.02 -0.01 31 6 0.01 0.00 -0.01 0.01 0.02 0.01 0.20 -0.03 -0.01 32 6 0.01 0.00 0.01 0.01 -0.01 -0.00 0.21 -0.01 0.01 33 6 -0.00 -0.00 0.01 0.01 -0.02 -0.01 0.23 0.04 0.02 34 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.21 0.03 0.00 35 6 -0.01 -0.01 -0.02 -0.00 0.02 0.01 0.20 0.00 -0.02 36 1 -0.02 -0.01 -0.03 -0.01 0.03 0.02 0.23 -0.02 -0.02 37 1 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.19 0.04 0.02 38 1 -0.00 -0.00 0.02 0.01 -0.04 -0.02 0.23 0.07 0.04 39 1 0.02 0.01 0.02 0.02 -0.02 -0.01 0.19 -0.00 -0.00 40 1 0.02 0.01 -0.02 0.01 0.02 0.01 0.23 -0.03 -0.03 41 8 0.06 0.02 0.03 -0.05 -0.03 -0.04 -0.01 0.00 -0.01 42 1 0.32 0.15 0.19 -0.38 -0.14 -0.20 0.02 0.02 0.01 43 1 -0.02 0.02 -0.40 -0.01 -0.09 0.38 0.01 0.05 0.01 44 1 -0.30 -0.17 0.21 0.21 0.20 -0.22 0.03 -0.01 0.01 16 17 18 A A A Frequencies -- 212.7301 225.5380 248.0321 Red. masses -- 4.9899 5.2577 6.5504 Frc consts -- 0.1330 0.1576 0.2374 IR Inten -- 5.0857 0.2715 0.2983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.06 0.01 0.07 0.11 0.09 -0.16 -0.01 2 8 0.13 0.07 0.08 -0.23 -0.05 -0.18 0.04 -0.16 0.02 3 6 0.05 0.04 0.04 -0.08 -0.02 -0.13 0.05 -0.14 0.02 4 6 -0.03 -0.00 -0.01 -0.01 0.00 -0.04 0.07 -0.04 -0.02 5 6 -0.01 -0.02 -0.03 -0.00 -0.01 0.03 -0.01 0.01 -0.04 6 6 0.03 -0.01 0.12 0.00 -0.01 0.05 -0.04 -0.01 0.13 7 6 0.03 0.01 0.12 -0.00 -0.01 -0.05 -0.04 0.01 0.13 8 6 -0.02 0.02 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 -0.04 9 6 -0.03 0.00 -0.01 0.01 0.00 0.04 0.07 0.04 -0.02 10 6 0.05 -0.04 0.04 0.08 -0.02 0.13 0.05 0.14 0.02 11 8 0.13 -0.07 0.08 0.23 -0.05 0.18 0.04 0.16 0.02 12 6 -0.04 0.01 -0.06 -0.01 0.07 -0.11 0.09 0.16 -0.01 13 1 -0.11 0.07 -0.11 -0.08 0.20 -0.20 0.12 0.17 -0.01 14 1 -0.03 0.16 -0.05 0.01 0.29 -0.15 0.08 0.12 -0.03 15 1 -0.13 -0.14 -0.11 -0.18 -0.19 -0.21 0.09 0.16 -0.01 16 8 0.08 -0.07 0.06 0.03 -0.01 0.09 0.04 0.22 0.04 17 6 -0.02 0.10 -0.12 0.01 -0.00 -0.06 -0.03 -0.09 -0.08 18 6 -0.02 0.10 -0.11 0.04 0.00 -0.04 0.01 -0.09 -0.05 19 6 -0.02 0.00 0.01 0.04 -0.00 0.01 0.02 -0.00 -0.01 20 6 -0.06 -0.07 0.09 0.02 -0.01 0.03 -0.05 0.05 0.01 21 6 -0.06 0.03 -0.00 -0.01 0.01 -0.01 -0.11 -0.00 0.01 22 6 -0.05 0.12 -0.11 -0.01 0.01 -0.05 -0.11 -0.08 -0.04 23 1 -0.06 0.15 -0.16 -0.02 0.01 -0.07 -0.18 -0.12 -0.06 24 1 -0.08 0.01 0.03 -0.04 0.02 0.00 -0.16 0.02 0.03 25 1 -0.07 -0.18 0.21 0.01 -0.02 0.07 -0.05 0.12 0.03 26 1 -0.01 -0.03 0.06 0.06 -0.01 0.03 0.09 0.02 0.02 27 1 -0.00 0.13 -0.14 0.07 -0.01 -0.06 0.06 -0.13 -0.06 28 1 0.05 0.02 0.20 -0.00 -0.01 -0.10 -0.03 0.01 0.23 29 1 0.05 -0.02 0.20 0.00 -0.01 0.10 -0.03 -0.01 0.23 30 6 -0.02 -0.10 -0.12 -0.01 -0.00 0.06 -0.03 0.09 -0.08 31 6 -0.01 -0.10 -0.11 -0.04 0.00 0.04 0.01 0.09 -0.05 32 6 -0.02 -0.00 0.01 -0.04 -0.00 -0.01 0.02 0.00 -0.01 33 6 -0.05 0.07 0.09 -0.02 -0.01 -0.03 -0.05 -0.05 0.01 34 6 -0.06 -0.03 -0.00 0.01 0.01 0.01 -0.11 0.00 0.01 35 6 -0.05 -0.12 -0.11 0.01 0.01 0.05 -0.11 0.08 -0.04 36 1 -0.06 -0.15 -0.16 0.02 0.01 0.07 -0.18 0.11 -0.06 37 1 -0.08 -0.01 0.03 0.04 0.02 -0.00 -0.16 -0.02 0.03 38 1 -0.07 0.19 0.21 -0.01 -0.02 -0.07 -0.05 -0.12 0.03 39 1 -0.00 0.03 0.06 -0.06 -0.01 -0.03 0.09 -0.02 0.02 40 1 0.00 -0.13 -0.14 -0.07 -0.01 0.06 0.05 0.13 -0.06 41 8 0.08 0.07 0.06 -0.03 -0.01 -0.09 0.04 -0.22 0.04 42 1 -0.11 -0.07 -0.11 0.07 0.20 0.20 0.12 -0.17 -0.01 43 1 -0.03 -0.16 -0.05 -0.01 0.29 0.15 0.08 -0.12 -0.03 44 1 -0.13 0.14 -0.11 0.18 -0.19 0.21 0.09 -0.16 -0.01 19 20 21 A A A Frequencies -- 255.3568 255.6434 267.7449 Red. masses -- 5.8533 5.1121 5.1016 Frc consts -- 0.2249 0.1968 0.2155 IR Inten -- 1.1163 1.2461 2.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.03 0.08 -0.07 -0.03 -0.08 -0.06 0.11 2 8 -0.12 0.00 0.01 -0.05 -0.12 0.02 0.15 0.06 -0.06 3 6 -0.08 0.06 0.06 -0.04 -0.07 0.05 0.12 -0.02 -0.13 4 6 -0.01 0.05 0.11 0.01 -0.01 0.01 0.01 -0.06 -0.08 5 6 0.01 0.07 -0.01 -0.00 0.02 -0.06 -0.00 -0.04 -0.04 6 6 -0.03 0.04 0.11 -0.01 0.01 -0.06 -0.00 -0.04 0.00 7 6 -0.03 -0.04 0.11 0.01 0.02 0.06 0.00 -0.04 -0.00 8 6 0.01 -0.07 -0.01 0.00 0.02 0.06 0.00 -0.04 0.04 9 6 -0.01 -0.05 0.11 -0.01 -0.01 -0.02 -0.01 -0.06 0.08 10 6 -0.08 -0.06 0.06 0.04 -0.07 -0.05 -0.12 -0.02 0.13 11 8 -0.12 -0.01 0.01 0.05 -0.12 -0.02 -0.15 0.06 0.06 12 6 0.02 -0.08 -0.03 -0.08 -0.06 0.04 0.08 -0.06 -0.11 13 1 0.10 -0.03 -0.03 -0.16 -0.12 0.04 0.24 0.09 -0.15 14 1 0.00 -0.22 -0.05 -0.07 0.06 0.06 0.05 -0.28 -0.17 15 1 0.07 -0.06 -0.03 -0.13 -0.07 0.05 0.13 -0.10 -0.15 16 8 -0.13 -0.09 0.02 0.06 -0.12 -0.05 -0.15 -0.02 0.11 17 6 0.04 -0.08 -0.13 0.00 0.14 0.02 -0.01 0.05 -0.03 18 6 0.14 -0.05 -0.10 -0.06 0.17 -0.03 -0.01 0.08 -0.06 19 6 0.15 -0.00 0.00 -0.07 0.02 -0.00 -0.02 0.01 -0.01 20 6 0.08 0.01 0.05 -0.03 -0.10 0.06 -0.03 -0.06 0.06 21 6 -0.01 -0.01 -0.01 0.04 0.03 -0.01 -0.01 0.02 -0.01 22 6 -0.01 -0.06 -0.11 0.05 0.17 -0.03 -0.00 0.09 -0.06 23 1 -0.07 -0.08 -0.13 0.10 0.23 -0.05 -0.00 0.11 -0.08 24 1 -0.09 0.02 0.04 0.09 -0.01 -0.02 -0.01 0.01 -0.00 25 1 0.08 0.03 0.13 -0.04 -0.26 0.12 -0.04 -0.16 0.13 26 1 0.22 0.01 0.04 -0.12 -0.01 -0.00 -0.02 -0.00 0.00 27 1 0.22 -0.10 -0.13 -0.10 0.23 -0.04 -0.02 0.12 -0.08 28 1 -0.08 -0.07 0.14 0.01 0.02 0.11 0.00 -0.04 -0.03 29 1 -0.08 0.07 0.14 -0.01 0.01 -0.11 -0.00 -0.04 0.03 30 6 0.04 0.08 -0.13 -0.00 0.14 -0.02 0.01 0.05 0.03 31 6 0.14 0.06 -0.10 0.05 0.17 0.03 0.01 0.08 0.06 32 6 0.16 0.00 0.00 0.07 0.02 0.00 0.02 0.01 0.01 33 6 0.08 -0.01 0.05 0.03 -0.10 -0.06 0.03 -0.06 -0.06 34 6 -0.01 0.01 -0.01 -0.04 0.03 0.01 0.01 0.02 0.01 35 6 -0.01 0.06 -0.11 -0.05 0.17 0.03 0.00 0.09 0.06 36 1 -0.07 0.09 -0.13 -0.10 0.23 0.05 0.00 0.11 0.08 37 1 -0.10 -0.02 0.04 -0.09 -0.00 0.02 0.01 0.01 0.00 38 1 0.08 -0.04 0.13 0.04 -0.26 -0.13 0.04 -0.16 -0.13 39 1 0.22 -0.01 0.04 0.11 -0.01 0.00 0.02 -0.00 -0.00 40 1 0.23 0.10 -0.13 0.10 0.23 0.05 0.02 0.12 0.08 41 8 -0.13 0.09 0.02 -0.06 -0.12 0.05 0.15 -0.02 -0.11 42 1 0.11 0.03 -0.03 0.16 -0.12 -0.04 -0.24 0.09 0.15 43 1 0.00 0.22 -0.05 0.07 0.06 -0.06 -0.05 -0.28 0.17 44 1 0.07 0.05 -0.03 0.13 -0.07 -0.05 -0.13 -0.10 0.15 22 23 24 A A A Frequencies -- 312.3576 348.5555 379.0025 Red. masses -- 4.1300 5.3627 5.2623 Frc consts -- 0.2374 0.3839 0.4454 IR Inten -- 8.0532 22.1627 2.1588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 0.18 -0.00 -0.18 0.16 -0.01 -0.08 0.04 2 8 0.04 -0.07 -0.09 0.04 -0.14 -0.02 0.07 -0.03 0.05 3 6 0.05 -0.01 -0.04 -0.01 -0.00 0.05 -0.09 -0.02 0.01 4 6 0.05 -0.00 0.13 0.00 0.01 0.12 -0.13 -0.06 -0.09 5 6 0.01 0.02 0.05 -0.00 0.03 0.05 -0.01 -0.12 -0.13 6 6 -0.01 0.01 -0.01 0.00 0.04 -0.01 0.09 -0.07 0.04 7 6 -0.01 -0.01 -0.01 -0.00 0.04 0.01 0.09 0.07 0.04 8 6 0.01 -0.02 0.05 0.00 0.03 -0.05 -0.01 0.12 -0.13 9 6 0.05 0.00 0.13 -0.00 0.01 -0.12 -0.13 0.06 -0.09 10 6 0.05 0.01 -0.04 0.01 -0.00 -0.05 -0.08 0.02 0.01 11 8 0.04 0.07 -0.09 -0.04 -0.14 0.02 0.07 0.03 0.05 12 6 -0.03 0.12 0.18 0.00 -0.18 -0.16 -0.01 0.08 0.04 13 1 -0.15 -0.07 0.25 0.09 -0.04 -0.21 -0.06 0.06 0.04 14 1 -0.02 0.21 0.27 -0.01 -0.24 -0.23 0.00 0.16 0.06 15 1 0.00 0.27 0.26 -0.03 -0.30 -0.22 -0.05 0.05 0.04 16 8 -0.00 -0.12 -0.12 0.08 0.21 0.07 -0.02 -0.16 0.01 17 6 -0.01 -0.01 -0.02 0.00 0.04 0.03 0.00 0.05 -0.07 18 6 -0.00 0.01 -0.04 -0.02 0.00 0.05 0.02 -0.09 0.06 19 6 -0.00 0.01 -0.01 -0.03 -0.00 0.01 0.03 -0.05 0.03 20 6 -0.02 -0.02 0.03 0.00 0.02 -0.03 0.03 0.10 -0.08 21 6 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.00 -0.06 0.03 22 6 -0.02 0.02 -0.04 0.02 0.00 0.05 -0.01 -0.09 0.04 23 1 -0.04 0.02 -0.05 0.04 0.00 0.06 -0.02 -0.14 0.08 24 1 -0.04 0.02 -0.00 0.05 -0.03 0.01 -0.02 -0.10 0.08 25 1 -0.03 -0.05 0.07 0.00 0.04 -0.08 0.05 0.23 -0.17 26 1 0.02 0.01 0.00 -0.05 -0.01 -0.00 0.02 -0.08 0.06 27 1 0.01 0.02 -0.06 -0.05 -0.00 0.07 0.03 -0.18 0.11 28 1 -0.03 -0.02 -0.09 -0.00 0.04 0.05 0.19 0.13 0.19 29 1 -0.03 0.02 -0.09 0.00 0.04 -0.05 0.19 -0.13 0.19 30 6 -0.01 0.01 -0.02 -0.00 0.04 -0.03 0.00 -0.05 -0.07 31 6 -0.00 -0.01 -0.04 0.02 0.00 -0.05 0.02 0.09 0.06 32 6 -0.00 -0.01 -0.01 0.03 -0.00 -0.01 0.03 0.05 0.03 33 6 -0.02 0.02 0.03 -0.00 0.02 0.03 0.03 -0.10 -0.08 34 6 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.00 0.06 0.03 35 6 -0.02 -0.02 -0.04 -0.02 0.00 -0.05 -0.01 0.09 0.04 36 1 -0.04 -0.02 -0.05 -0.04 0.00 -0.06 -0.01 0.14 0.08 37 1 -0.04 -0.02 -0.00 -0.05 -0.03 -0.01 -0.02 0.10 0.08 38 1 -0.03 0.05 0.07 -0.00 0.03 0.08 0.05 -0.23 -0.17 39 1 0.02 -0.01 0.00 0.05 -0.01 0.00 0.02 0.08 0.06 40 1 0.01 -0.02 -0.06 0.05 -0.00 -0.07 0.03 0.18 0.11 41 8 -0.00 0.12 -0.12 -0.08 0.21 -0.07 -0.02 0.16 0.01 42 1 -0.15 0.07 0.25 -0.09 -0.04 0.21 -0.06 -0.06 0.04 43 1 -0.02 -0.21 0.27 0.01 -0.24 0.23 0.00 -0.16 0.06 44 1 0.00 -0.27 0.26 0.03 -0.30 0.22 -0.05 -0.05 0.04 25 26 27 A A A Frequencies -- 390.9127 418.7044 418.9066 Red. masses -- 5.5771 3.1255 3.0507 Frc consts -- 0.5021 0.3228 0.3154 IR Inten -- 1.9857 0.0488 0.1378 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 2 8 0.03 -0.03 -0.04 0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.06 -0.03 -0.04 -0.01 -0.01 -0.00 -0.01 0.00 0.00 4 6 0.02 0.04 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 5 6 -0.02 0.11 0.16 -0.03 0.01 0.00 0.00 -0.01 -0.00 6 6 0.01 0.13 0.22 -0.05 0.00 -0.01 -0.00 -0.02 0.01 7 6 -0.01 0.13 -0.22 -0.05 -0.00 -0.01 0.00 -0.02 -0.01 8 6 0.02 0.11 -0.16 -0.03 -0.01 0.00 -0.00 -0.01 0.00 9 6 -0.02 0.04 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 10 6 -0.06 -0.03 0.04 -0.01 0.01 -0.00 0.01 0.00 -0.00 11 8 -0.03 -0.03 0.04 0.01 0.01 0.00 -0.00 0.00 -0.01 12 6 -0.03 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 13 1 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 14 1 -0.03 -0.05 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 15 1 -0.03 -0.07 -0.01 -0.00 0.01 0.01 0.00 0.01 0.00 16 8 -0.07 -0.16 -0.00 0.01 -0.00 0.01 0.00 0.02 -0.00 17 6 0.01 0.10 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 18 6 -0.03 0.00 0.08 0.00 -0.10 0.10 0.01 0.12 -0.10 19 6 -0.05 -0.04 0.04 0.03 0.13 -0.09 -0.01 -0.11 0.09 20 6 0.00 0.06 -0.08 0.03 -0.02 0.01 0.00 -0.01 0.00 21 6 0.03 -0.02 0.02 0.01 -0.11 0.08 0.02 0.11 -0.10 22 6 0.02 -0.02 0.10 0.03 0.12 -0.11 -0.01 -0.12 0.10 23 1 0.05 -0.06 0.15 0.06 0.27 -0.21 -0.02 -0.24 0.20 24 1 0.07 -0.07 0.03 -0.01 -0.22 0.18 0.03 0.24 -0.21 25 1 0.01 0.12 -0.18 0.03 -0.03 0.02 0.00 -0.01 0.00 26 1 -0.09 -0.10 0.06 0.02 0.26 -0.21 -0.02 -0.23 0.19 27 1 -0.07 -0.02 0.12 0.00 -0.22 0.19 0.02 0.26 -0.20 28 1 -0.04 0.12 -0.39 -0.07 -0.01 0.00 0.01 -0.01 -0.02 29 1 0.04 0.12 0.39 -0.07 0.01 0.00 -0.01 -0.01 0.02 30 6 -0.01 0.10 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.01 31 6 0.03 0.00 -0.08 0.00 0.10 0.10 -0.01 0.12 0.10 32 6 0.05 -0.04 -0.04 0.03 -0.12 -0.09 0.01 -0.11 -0.09 33 6 -0.00 0.06 0.08 0.03 0.02 0.01 -0.00 -0.00 -0.00 34 6 -0.03 -0.02 -0.02 0.01 0.11 0.08 -0.02 0.12 0.10 35 6 -0.02 -0.02 -0.10 0.03 -0.12 -0.10 0.01 -0.12 -0.10 36 1 -0.05 -0.06 -0.15 0.06 -0.27 -0.21 0.02 -0.24 -0.20 37 1 -0.07 -0.06 -0.03 -0.01 0.22 0.18 -0.03 0.25 0.21 38 1 -0.01 0.12 0.18 0.03 0.03 0.02 -0.00 -0.01 -0.00 39 1 0.09 -0.10 -0.06 0.02 -0.25 -0.21 0.02 -0.24 -0.20 40 1 0.07 -0.02 -0.12 0.00 0.22 0.19 -0.02 0.26 0.21 41 8 0.07 -0.16 0.00 0.01 0.00 0.01 -0.00 0.02 0.00 42 1 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 43 1 0.03 -0.05 0.01 0.00 -0.03 0.01 -0.00 0.00 -0.00 44 1 0.03 -0.07 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 28 29 30 A A A Frequencies -- 421.7900 453.4316 532.6042 Red. masses -- 5.7027 4.9128 4.7499 Frc consts -- 0.5978 0.5951 0.7939 IR Inten -- 5.8847 0.4181 6.7160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.02 0.02 -0.06 0.01 -0.02 0.05 -0.01 2 8 -0.06 0.05 -0.02 0.02 -0.04 -0.04 0.02 0.05 -0.05 3 6 0.05 0.04 0.01 0.05 -0.00 -0.01 0.02 -0.02 -0.06 4 6 0.12 0.01 0.12 0.01 0.07 -0.00 -0.05 -0.03 0.15 5 6 0.14 -0.02 0.01 -0.03 0.12 -0.08 -0.07 -0.04 0.11 6 6 0.24 0.00 -0.01 -0.00 0.18 -0.23 -0.09 -0.03 -0.00 7 6 0.24 -0.00 -0.01 0.00 0.18 0.23 -0.09 0.03 -0.00 8 6 0.14 0.02 0.01 0.03 0.12 0.08 -0.07 0.04 0.11 9 6 0.12 -0.01 0.12 -0.01 0.07 0.00 -0.05 0.03 0.15 10 6 0.05 -0.04 0.01 -0.05 -0.00 0.01 0.02 0.02 -0.06 11 8 -0.06 -0.05 -0.02 -0.02 -0.04 0.04 0.02 -0.05 -0.05 12 6 -0.02 -0.09 -0.02 -0.02 -0.06 -0.01 -0.02 -0.05 -0.01 13 1 0.02 -0.07 -0.03 0.00 -0.01 -0.04 -0.04 -0.08 -0.01 14 1 -0.02 -0.15 -0.03 -0.02 -0.07 -0.03 -0.01 -0.02 -0.01 15 1 0.01 -0.08 -0.03 -0.04 -0.10 -0.04 -0.02 -0.04 -0.01 16 8 -0.02 0.01 -0.02 -0.03 -0.09 0.00 0.07 0.09 -0.01 17 6 0.04 0.03 -0.06 0.01 0.01 -0.11 -0.04 0.14 -0.14 18 6 -0.06 -0.11 0.01 0.02 -0.06 -0.07 0.01 0.02 -0.00 19 6 -0.07 -0.01 -0.04 0.03 -0.05 0.03 0.02 -0.04 0.09 20 6 -0.14 0.06 -0.04 -0.01 0.06 -0.02 0.08 0.10 -0.07 21 6 -0.11 -0.04 0.08 -0.05 -0.01 0.02 0.02 -0.08 0.04 22 6 -0.07 0.04 -0.00 -0.04 -0.07 -0.03 0.02 -0.02 -0.05 23 1 -0.16 -0.00 -0.03 -0.11 -0.16 -0.01 0.03 -0.14 0.07 24 1 -0.08 -0.14 0.14 -0.10 -0.03 0.06 -0.05 -0.22 0.20 25 1 -0.14 0.12 -0.07 -0.01 0.13 -0.02 0.08 0.13 -0.10 26 1 -0.01 0.02 -0.02 0.08 -0.09 0.11 -0.02 -0.21 0.20 27 1 -0.12 -0.18 0.11 0.05 -0.11 -0.05 0.05 -0.14 0.08 28 1 0.28 0.02 -0.04 -0.02 0.17 0.41 -0.08 0.04 -0.24 29 1 0.28 -0.02 -0.04 0.02 0.17 -0.41 -0.08 -0.04 -0.24 30 6 0.04 -0.03 -0.06 -0.01 0.01 0.11 -0.04 -0.14 -0.14 31 6 -0.06 0.11 0.01 -0.02 -0.06 0.07 0.01 -0.02 -0.00 32 6 -0.07 0.01 -0.04 -0.03 -0.05 -0.03 0.02 0.04 0.09 33 6 -0.14 -0.06 -0.04 0.01 0.06 0.02 0.08 -0.10 -0.07 34 6 -0.11 0.04 0.08 0.05 -0.01 -0.02 0.02 0.08 0.04 35 6 -0.07 -0.04 -0.00 0.04 -0.07 0.03 0.02 0.02 -0.05 36 1 -0.16 0.00 -0.03 0.11 -0.16 0.01 0.03 0.14 0.07 37 1 -0.08 0.15 0.14 0.10 -0.03 -0.06 -0.05 0.22 0.20 38 1 -0.14 -0.12 -0.07 0.01 0.13 0.02 0.08 -0.13 -0.10 39 1 -0.01 -0.02 -0.02 -0.08 -0.09 -0.11 -0.02 0.21 0.20 40 1 -0.12 0.18 0.11 -0.05 -0.11 0.05 0.05 0.14 0.08 41 8 -0.02 -0.01 -0.02 0.03 -0.09 -0.00 0.07 -0.09 -0.01 42 1 0.02 0.07 -0.03 -0.00 -0.01 0.04 -0.04 0.08 -0.01 43 1 -0.02 0.15 -0.03 0.02 -0.07 0.03 -0.01 0.02 -0.01 44 1 0.01 0.08 -0.03 0.04 -0.10 0.04 -0.02 0.04 -0.01 31 32 33 A A A Frequencies -- 539.8629 564.2468 588.8967 Red. masses -- 3.8057 4.5488 5.8424 Frc consts -- 0.6535 0.8533 1.1938 IR Inten -- 4.9357 12.1421 3.7639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.02 0.04 -0.01 -0.03 0.08 -0.01 2 8 -0.01 0.03 0.01 0.03 0.04 0.00 -0.02 0.04 -0.08 3 6 -0.01 -0.01 -0.01 -0.09 -0.06 -0.08 0.12 0.03 0.01 4 6 0.01 -0.06 0.02 -0.10 -0.08 0.02 0.04 -0.02 0.27 5 6 0.02 -0.07 0.02 -0.01 -0.13 0.17 0.01 -0.03 0.22 6 6 -0.02 -0.13 -0.07 0.08 -0.10 -0.02 -0.01 -0.04 -0.14 7 6 0.02 -0.13 0.07 0.08 0.10 -0.02 0.01 -0.04 0.14 8 6 -0.02 -0.07 -0.02 -0.01 0.13 0.17 -0.01 -0.03 -0.22 9 6 -0.01 -0.06 -0.02 -0.10 0.08 0.02 -0.04 -0.02 -0.27 10 6 0.01 -0.01 0.01 -0.09 0.06 -0.08 -0.12 0.03 -0.01 11 8 0.01 0.03 -0.01 0.03 -0.04 0.00 0.02 0.04 0.08 12 6 0.02 0.05 0.01 -0.02 -0.04 -0.01 0.03 0.08 0.01 13 1 0.00 0.02 0.02 -0.03 -0.03 -0.02 0.03 0.11 -0.00 14 1 0.02 0.05 0.02 -0.01 0.01 -0.02 0.03 0.10 0.00 15 1 0.02 0.06 0.02 -0.04 -0.07 -0.02 -0.00 0.03 -0.00 16 8 -0.00 0.02 0.01 0.06 0.01 0.01 -0.03 -0.08 0.04 17 6 0.00 0.18 -0.12 -0.02 -0.13 0.04 -0.01 -0.03 0.08 18 6 -0.00 0.05 0.01 0.01 -0.08 -0.04 0.02 0.03 0.06 19 6 -0.02 -0.07 0.07 0.03 0.05 -0.03 0.01 0.01 -0.04 20 6 0.03 0.10 -0.10 0.00 -0.05 0.08 0.00 -0.06 0.01 21 6 0.01 -0.08 0.06 -0.02 0.05 -0.04 -0.01 0.01 -0.05 22 6 0.01 0.04 0.00 -0.02 -0.08 -0.04 -0.02 0.02 0.07 23 1 0.03 -0.10 0.13 -0.05 0.00 -0.14 0.03 0.12 0.01 24 1 0.00 -0.27 0.21 -0.06 0.20 -0.12 0.04 0.10 -0.15 25 1 0.03 0.12 -0.14 0.00 -0.04 0.10 0.00 -0.02 0.01 26 1 -0.06 -0.26 0.21 0.09 0.19 -0.12 -0.02 0.09 -0.13 27 1 -0.02 -0.10 0.14 0.07 0.00 -0.14 -0.01 0.12 0.02 28 1 0.04 -0.12 0.13 0.21 0.18 -0.28 0.03 -0.02 0.41 29 1 -0.04 -0.12 -0.13 0.21 -0.18 -0.28 -0.03 -0.02 -0.41 30 6 -0.00 0.18 0.12 -0.02 0.13 0.04 0.01 -0.03 -0.08 31 6 0.00 0.05 -0.01 0.01 0.08 -0.04 -0.02 0.03 -0.06 32 6 0.02 -0.07 -0.07 0.03 -0.05 -0.03 -0.01 0.01 0.04 33 6 -0.03 0.10 0.10 0.00 0.05 0.08 -0.00 -0.06 -0.01 34 6 -0.01 -0.08 -0.06 -0.02 -0.05 -0.04 0.01 0.01 0.05 35 6 -0.01 0.04 -0.00 -0.02 0.08 -0.04 0.02 0.02 -0.07 36 1 -0.03 -0.10 -0.13 -0.05 -0.00 -0.14 -0.03 0.12 -0.01 37 1 -0.00 -0.27 -0.21 -0.06 -0.20 -0.13 -0.04 0.09 0.15 38 1 -0.03 0.12 0.14 0.00 0.04 0.10 -0.00 -0.02 -0.01 39 1 0.06 -0.26 -0.21 0.09 -0.19 -0.12 0.02 0.08 0.13 40 1 0.02 -0.10 -0.14 0.07 -0.00 -0.15 0.01 0.12 -0.02 41 8 0.00 0.02 -0.01 0.06 -0.01 0.01 0.03 -0.08 -0.04 42 1 -0.00 0.02 -0.02 -0.03 0.03 -0.02 -0.03 0.11 0.00 43 1 -0.02 0.05 -0.02 -0.01 -0.01 -0.02 -0.03 0.10 -0.00 44 1 -0.02 0.06 -0.02 -0.04 0.07 -0.02 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 633.6665 635.3840 639.9574 Red. masses -- 6.4599 6.5240 7.1588 Frc consts -- 1.5283 1.5518 1.7274 IR Inten -- 1.2324 0.7764 2.9513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.05 -0.01 2 8 -0.01 -0.01 0.02 -0.00 -0.00 0.02 -0.03 0.01 0.02 3 6 0.00 0.01 0.02 -0.02 -0.01 -0.00 0.03 -0.02 0.02 4 6 0.02 0.02 -0.08 -0.02 -0.02 -0.07 -0.03 -0.12 0.03 5 6 0.02 0.02 0.03 -0.06 -0.00 -0.04 -0.19 -0.04 0.02 6 6 -0.01 0.02 -0.01 -0.01 0.04 0.01 -0.02 0.05 0.01 7 6 -0.01 -0.02 -0.01 0.01 0.04 -0.01 0.02 0.05 -0.01 8 6 0.02 -0.02 0.03 0.06 -0.00 0.04 0.19 -0.04 -0.02 9 6 0.02 -0.02 -0.08 0.02 -0.02 0.07 0.03 -0.12 -0.03 10 6 0.00 -0.01 0.02 0.02 -0.01 0.00 -0.03 -0.02 -0.02 11 8 -0.01 0.01 0.02 0.00 -0.00 -0.02 0.03 0.01 -0.02 12 6 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.02 0.05 0.01 13 1 0.02 0.03 -0.00 -0.01 -0.03 0.01 -0.02 -0.00 0.02 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.08 0.03 15 1 0.01 0.01 -0.00 0.00 0.01 0.01 0.02 0.07 0.02 16 8 -0.02 -0.02 0.00 0.01 0.02 -0.00 0.00 0.03 0.03 17 6 0.02 -0.05 -0.09 0.07 0.06 0.07 0.22 -0.03 -0.02 18 6 -0.17 -0.09 -0.13 0.17 0.06 0.07 -0.03 -0.11 -0.15 19 6 -0.17 0.10 0.12 0.17 -0.15 -0.15 -0.06 -0.06 -0.07 20 6 -0.02 0.08 0.07 -0.07 -0.04 -0.08 -0.22 0.04 0.01 21 6 0.18 0.09 0.15 -0.18 -0.07 -0.09 0.06 0.12 0.16 22 6 0.16 -0.09 -0.10 -0.15 0.14 0.13 0.08 0.07 0.09 23 1 0.04 -0.15 -0.13 -0.10 0.14 0.16 -0.11 0.02 -0.01 24 1 0.09 0.10 0.21 -0.04 -0.17 -0.13 0.22 0.04 0.10 25 1 -0.03 -0.12 -0.15 -0.06 0.13 0.15 -0.22 -0.01 -0.07 26 1 -0.05 0.11 0.20 0.12 -0.19 -0.14 0.15 -0.02 0.04 27 1 -0.09 -0.14 -0.15 0.03 0.10 0.14 -0.17 -0.06 -0.08 28 1 -0.04 -0.04 -0.03 -0.04 0.01 -0.04 -0.11 -0.03 0.01 29 1 -0.04 0.04 -0.03 0.04 0.01 0.04 0.11 -0.03 -0.01 30 6 0.02 0.05 -0.09 -0.07 0.06 -0.07 -0.22 -0.03 0.02 31 6 -0.17 0.09 -0.13 -0.17 0.06 -0.07 0.03 -0.11 0.15 32 6 -0.17 -0.10 0.12 -0.17 -0.15 0.15 0.06 -0.06 0.07 33 6 -0.02 -0.08 0.07 0.07 -0.04 0.08 0.22 0.04 -0.01 34 6 0.18 -0.09 0.15 0.18 -0.07 0.09 -0.06 0.12 -0.16 35 6 0.16 0.09 -0.10 0.15 0.14 -0.13 -0.08 0.07 -0.09 36 1 0.04 0.15 -0.13 0.10 0.14 -0.16 0.11 0.02 0.01 37 1 0.09 -0.10 0.21 0.04 -0.17 0.13 -0.22 0.04 -0.10 38 1 -0.03 0.12 -0.15 0.06 0.13 -0.15 0.22 -0.01 0.07 39 1 -0.05 -0.11 0.20 -0.12 -0.19 0.14 -0.15 -0.02 -0.04 40 1 -0.09 0.14 -0.15 -0.03 0.10 -0.14 0.17 -0.06 0.08 41 8 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.00 0.03 -0.03 42 1 0.02 -0.03 -0.00 0.01 -0.03 -0.01 0.02 -0.00 -0.02 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.08 -0.03 44 1 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.07 -0.02 37 38 39 A A A Frequencies -- 654.5126 705.8655 714.5907 Red. masses -- 5.0335 4.9252 2.0630 Frc consts -- 1.2704 1.4458 0.6207 IR Inten -- 2.8400 7.5834 29.2710 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.01 0.02 -0.04 0.00 -0.00 0.00 -0.00 2 8 0.01 -0.02 0.04 0.02 -0.01 -0.04 -0.01 -0.00 -0.01 3 6 -0.08 0.00 -0.01 0.02 0.07 0.02 0.04 0.02 0.02 4 6 -0.03 0.06 -0.20 -0.07 0.08 -0.04 0.01 0.01 0.01 5 6 0.04 0.09 0.25 -0.02 0.07 0.04 0.00 -0.00 -0.03 6 6 0.03 0.09 -0.02 0.18 0.14 -0.01 0.00 0.00 0.02 7 6 0.03 -0.09 -0.02 0.18 -0.14 -0.01 -0.00 0.00 -0.02 8 6 0.04 -0.09 0.25 -0.02 -0.07 0.04 -0.00 -0.00 0.03 9 6 -0.03 -0.06 -0.20 -0.07 -0.08 -0.04 -0.01 0.01 -0.01 10 6 -0.08 -0.00 -0.01 0.02 -0.07 0.02 -0.04 0.02 -0.02 11 8 0.01 0.02 0.04 0.02 0.01 -0.04 0.01 -0.00 0.01 12 6 0.02 0.06 0.01 0.02 0.04 0.00 0.00 0.00 0.00 13 1 0.01 0.07 0.00 -0.03 -0.03 0.03 0.00 0.01 -0.00 14 1 0.02 0.08 0.01 0.02 0.07 0.03 0.00 0.01 -0.00 15 1 0.01 0.05 0.01 0.02 0.09 0.03 -0.01 -0.01 -0.00 16 8 -0.02 -0.03 0.03 -0.02 0.04 0.03 0.01 -0.01 0.01 17 6 0.07 0.02 -0.01 -0.11 0.05 -0.04 -0.01 -0.07 0.06 18 6 0.05 0.01 -0.07 -0.04 0.02 0.10 0.00 0.05 -0.04 19 6 0.04 -0.09 -0.03 -0.03 0.13 0.03 -0.01 -0.08 0.07 20 6 -0.06 0.05 -0.05 0.12 -0.05 0.04 0.01 0.05 -0.04 21 6 -0.05 -0.03 0.04 -0.03 -0.01 -0.13 -0.01 -0.08 0.07 22 6 -0.02 0.07 0.00 -0.04 -0.11 -0.05 0.00 0.05 -0.05 23 1 -0.07 -0.02 0.04 0.03 -0.23 0.11 0.03 0.27 -0.23 24 1 -0.00 -0.18 0.12 -0.17 -0.04 0.00 -0.00 0.09 -0.07 25 1 -0.06 0.06 0.04 0.10 -0.20 0.16 0.03 0.31 -0.25 26 1 0.09 -0.21 0.11 -0.16 0.01 0.05 0.01 0.09 -0.07 27 1 -0.01 -0.05 0.02 0.04 -0.16 0.17 0.03 0.28 -0.24 28 1 -0.08 -0.16 -0.38 0.13 -0.16 -0.05 0.01 0.01 -0.03 29 1 -0.08 0.16 -0.38 0.13 0.16 -0.05 -0.01 0.01 0.03 30 6 0.07 -0.02 -0.01 -0.11 -0.05 -0.04 0.01 -0.07 -0.06 31 6 0.05 -0.01 -0.07 -0.04 -0.02 0.10 -0.00 0.05 0.04 32 6 0.04 0.09 -0.03 -0.03 -0.13 0.03 0.01 -0.08 -0.07 33 6 -0.06 -0.05 -0.05 0.12 0.05 0.04 -0.01 0.05 0.04 34 6 -0.05 0.03 0.04 -0.03 0.01 -0.13 0.01 -0.08 -0.07 35 6 -0.02 -0.07 0.00 -0.04 0.11 -0.05 -0.00 0.05 0.05 36 1 -0.07 0.02 0.04 0.03 0.23 0.11 -0.03 0.27 0.23 37 1 -0.00 0.18 0.12 -0.17 0.04 0.00 0.00 0.09 0.07 38 1 -0.06 -0.06 0.04 0.10 0.20 0.16 -0.03 0.31 0.25 39 1 0.09 0.21 0.11 -0.16 -0.01 0.05 -0.01 0.09 0.07 40 1 -0.01 0.05 0.02 0.04 0.16 0.17 -0.03 0.28 0.24 41 8 -0.02 0.03 0.03 -0.02 -0.04 0.03 -0.01 -0.01 -0.01 42 1 0.01 -0.07 0.00 -0.03 0.03 0.03 -0.00 0.01 0.00 43 1 0.02 -0.08 0.01 0.02 -0.07 0.03 -0.00 0.01 0.00 44 1 0.01 -0.05 0.01 0.02 -0.09 0.03 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 717.9151 726.4415 734.5405 Red. masses -- 2.0496 5.5021 4.9559 Frc consts -- 0.6224 1.7107 1.5754 IR Inten -- 16.8232 16.9738 0.7793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.03 0.00 -0.01 0.02 -0.00 2 8 -0.00 -0.00 -0.00 -0.10 -0.02 0.11 -0.05 -0.02 -0.05 3 6 0.01 0.01 0.01 0.15 -0.04 0.08 0.24 0.10 0.15 4 6 -0.00 0.01 -0.01 0.16 -0.08 -0.13 0.04 -0.00 0.11 5 6 -0.00 0.01 0.00 0.01 -0.08 0.10 -0.00 -0.01 -0.21 6 6 0.05 0.02 -0.00 -0.05 -0.13 0.00 0.00 -0.02 0.11 7 6 0.05 -0.02 -0.00 -0.05 0.13 0.00 -0.00 -0.02 -0.11 8 6 -0.00 -0.01 0.00 0.01 0.08 0.10 0.00 -0.01 0.21 9 6 -0.00 -0.01 -0.01 0.16 0.08 -0.13 -0.04 -0.00 -0.11 10 6 0.01 -0.01 0.01 0.15 0.04 0.08 -0.24 0.10 -0.15 11 8 -0.00 0.00 -0.00 -0.10 0.02 0.11 0.05 -0.02 0.05 12 6 0.00 0.01 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 13 1 0.00 -0.00 0.00 0.12 0.14 -0.05 -0.01 0.05 -0.02 14 1 0.00 0.00 0.00 -0.03 -0.18 -0.06 0.02 0.08 -0.01 15 1 0.01 0.01 0.00 0.00 -0.12 -0.06 -0.04 -0.04 -0.02 16 8 -0.01 0.00 0.00 -0.03 -0.08 -0.10 0.05 -0.04 0.05 17 6 -0.05 -0.06 0.05 -0.06 -0.00 0.01 -0.00 -0.00 0.00 18 6 -0.01 0.06 -0.01 -0.01 0.05 0.04 0.01 0.01 -0.02 19 6 -0.02 -0.04 0.09 -0.01 0.05 0.04 0.02 0.02 -0.02 20 6 0.05 0.03 -0.02 0.08 0.01 -0.01 0.01 0.02 -0.01 21 6 -0.02 -0.10 0.03 -0.05 -0.04 -0.07 -0.02 0.01 -0.03 22 6 -0.01 0.01 -0.07 -0.04 -0.02 -0.07 -0.01 -0.01 -0.02 23 1 0.04 0.24 -0.23 0.01 -0.13 0.06 -0.03 -0.14 0.08 24 1 -0.06 0.11 -0.10 -0.15 -0.15 0.09 -0.05 -0.18 0.14 25 1 0.07 0.30 -0.25 0.06 -0.11 0.13 -0.01 -0.19 0.19 26 1 -0.05 0.14 -0.09 -0.10 -0.11 0.11 0.00 -0.19 0.16 27 1 0.05 0.28 -0.22 0.03 -0.06 0.09 0.00 -0.16 0.11 28 1 0.06 -0.02 0.01 0.06 0.19 -0.15 0.00 -0.02 -0.24 29 1 0.06 0.02 0.01 0.06 -0.19 -0.15 -0.00 -0.02 0.24 30 6 -0.05 0.06 0.05 -0.06 0.00 0.01 0.00 -0.00 -0.00 31 6 -0.01 -0.06 -0.01 -0.01 -0.05 0.04 -0.01 0.01 0.02 32 6 -0.02 0.05 0.09 -0.01 -0.05 0.04 -0.02 0.02 0.02 33 6 0.05 -0.03 -0.02 0.08 -0.01 -0.01 -0.01 0.02 0.01 34 6 -0.02 0.10 0.03 -0.05 0.04 -0.07 0.02 0.01 0.03 35 6 -0.01 -0.01 -0.07 -0.04 0.02 -0.07 0.01 -0.01 0.02 36 1 0.04 -0.24 -0.23 0.01 0.13 0.06 0.03 -0.14 -0.08 37 1 -0.06 -0.11 -0.10 -0.15 0.15 0.09 0.05 -0.18 -0.14 38 1 0.07 -0.30 -0.25 0.06 0.11 0.13 0.01 -0.19 -0.19 39 1 -0.05 -0.14 -0.09 -0.10 0.11 0.11 -0.00 -0.19 -0.16 40 1 0.05 -0.28 -0.22 0.03 0.06 0.09 -0.00 -0.16 -0.11 41 8 -0.01 -0.00 0.00 -0.03 0.08 -0.10 -0.05 -0.04 -0.05 42 1 0.00 0.00 0.00 0.12 -0.14 -0.05 0.01 0.05 0.02 43 1 0.00 -0.00 0.00 -0.03 0.18 -0.06 -0.02 0.08 0.01 44 1 0.01 -0.01 0.00 0.00 0.12 -0.06 0.04 -0.04 0.01 43 44 45 A A A Frequencies -- 773.7398 779.2076 788.1734 Red. masses -- 2.3842 2.0087 4.3679 Frc consts -- 0.8410 0.7186 1.5987 IR Inten -- 19.1282 30.7552 19.7612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 2 8 -0.05 -0.01 0.05 -0.01 -0.01 -0.00 -0.08 -0.02 0.14 3 6 0.09 -0.00 0.04 0.06 0.03 0.04 0.08 -0.09 -0.02 4 6 0.01 -0.04 -0.06 -0.00 0.01 -0.04 0.01 -0.11 -0.04 5 6 -0.02 -0.00 -0.01 -0.01 -0.01 0.04 -0.07 -0.00 0.07 6 6 -0.01 -0.00 -0.01 -0.03 -0.01 0.02 0.01 0.13 -0.02 7 6 0.01 -0.00 0.01 -0.03 0.01 0.02 -0.01 0.13 0.02 8 6 0.02 -0.00 0.01 -0.01 0.01 0.04 0.07 -0.00 -0.07 9 6 -0.01 -0.04 0.06 -0.00 -0.01 -0.04 -0.01 -0.11 0.04 10 6 -0.09 -0.00 -0.04 0.06 -0.03 0.04 -0.08 -0.09 0.02 11 8 0.05 -0.01 -0.05 -0.01 0.01 -0.00 0.08 -0.02 -0.14 12 6 0.01 0.01 -0.00 0.00 0.01 0.00 0.02 0.03 -0.01 13 1 -0.06 -0.07 0.02 0.01 0.01 0.00 -0.14 -0.20 0.07 14 1 0.02 0.07 0.03 0.00 -0.01 0.00 0.04 0.16 0.08 15 1 -0.00 0.05 0.02 0.01 0.02 0.00 0.02 0.16 0.08 16 8 0.00 0.02 0.05 -0.02 0.00 -0.01 -0.04 0.05 0.12 17 6 0.00 0.11 -0.09 0.02 0.11 -0.09 -0.03 -0.08 0.06 18 6 -0.01 -0.04 0.05 0.00 -0.05 0.03 -0.02 0.06 0.01 19 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.05 0.05 20 6 0.01 -0.07 0.05 -0.02 -0.06 0.05 0.06 0.04 -0.03 21 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.03 -0.04 -0.05 22 6 -0.01 -0.05 0.04 -0.00 -0.03 0.05 -0.02 -0.00 -0.06 23 1 0.00 0.05 -0.04 0.00 0.04 -0.02 0.01 -0.03 -0.02 24 1 0.01 0.29 -0.25 0.05 0.28 -0.23 -0.12 -0.18 0.13 25 1 0.04 0.27 -0.23 0.01 0.29 -0.23 0.03 -0.20 0.15 26 1 -0.00 0.29 -0.24 0.05 0.28 -0.24 -0.13 -0.16 0.17 27 1 0.01 0.05 -0.03 0.01 0.04 -0.04 0.00 0.01 0.04 28 1 -0.00 -0.01 -0.03 -0.04 0.00 -0.22 -0.11 0.08 0.07 29 1 0.00 -0.01 0.03 -0.04 -0.00 -0.22 0.11 0.08 -0.07 30 6 -0.00 0.11 0.09 0.02 -0.11 -0.09 0.03 -0.08 -0.06 31 6 0.01 -0.04 -0.05 0.00 0.05 0.03 0.02 0.06 -0.01 32 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.04 0.05 -0.05 33 6 -0.01 -0.07 -0.05 -0.02 0.06 0.05 -0.06 0.04 0.03 34 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.04 0.05 35 6 0.01 -0.05 -0.04 -0.00 0.03 0.05 0.02 -0.00 0.06 36 1 -0.00 0.05 0.04 0.00 -0.04 -0.01 -0.01 -0.03 0.02 37 1 -0.01 0.29 0.25 0.05 -0.28 -0.23 0.12 -0.18 -0.13 38 1 -0.04 0.27 0.23 0.01 -0.28 -0.23 -0.03 -0.20 -0.15 39 1 0.00 0.29 0.24 0.05 -0.27 -0.24 0.13 -0.16 -0.17 40 1 -0.01 0.05 0.03 0.01 -0.04 -0.04 -0.00 0.01 -0.04 41 8 -0.00 0.02 -0.05 -0.02 -0.00 -0.01 0.04 0.05 -0.12 42 1 0.06 -0.07 -0.02 0.01 -0.01 0.00 0.14 -0.20 -0.07 43 1 -0.02 0.07 -0.03 0.00 0.01 0.00 -0.04 0.16 -0.08 44 1 0.00 0.05 -0.02 0.01 -0.02 0.00 -0.02 0.16 -0.08 46 47 48 A A A Frequencies -- 801.7219 815.1412 861.3499 Red. masses -- 6.0678 8.0509 1.3311 Frc consts -- 2.2979 3.1518 0.5819 IR Inten -- 22.7069 0.1780 4.8324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.07 0.00 -0.00 -0.00 0.00 2 8 -0.03 0.00 0.16 0.04 0.02 0.04 -0.01 -0.00 0.01 3 6 -0.18 -0.20 -0.17 -0.17 -0.16 -0.14 0.01 0.00 0.00 4 6 0.12 -0.01 0.06 0.00 -0.08 0.36 -0.01 -0.00 -0.00 5 6 0.05 0.10 -0.03 -0.05 0.01 -0.23 -0.00 -0.00 0.05 6 6 0.00 0.12 0.01 0.02 0.09 0.10 -0.00 0.00 -0.07 7 6 0.00 -0.13 0.01 -0.02 0.09 -0.10 -0.00 -0.00 -0.07 8 6 0.05 -0.10 -0.03 0.05 0.01 0.23 -0.00 0.00 0.05 9 6 0.12 0.01 0.06 -0.00 -0.08 -0.36 -0.01 0.00 -0.00 10 6 -0.18 0.20 -0.17 0.17 -0.16 0.14 0.01 -0.00 0.00 11 8 -0.03 -0.00 0.16 -0.04 0.02 -0.04 -0.01 0.00 0.01 12 6 -0.01 -0.01 0.01 0.03 0.07 -0.00 -0.00 0.00 0.00 13 1 0.10 0.21 -0.08 0.01 -0.01 0.04 0.01 0.01 -0.00 14 1 -0.02 -0.08 -0.08 0.03 0.05 0.03 -0.00 -0.01 -0.00 15 1 -0.04 -0.18 -0.08 0.05 0.14 0.03 0.00 -0.00 -0.00 16 8 0.10 -0.07 -0.06 -0.08 0.01 0.01 0.00 0.00 -0.01 17 6 -0.00 0.07 -0.06 0.00 0.06 -0.05 -0.00 0.01 -0.01 18 6 -0.02 0.02 0.05 -0.01 -0.00 0.02 0.00 0.03 -0.03 19 6 -0.03 0.04 0.03 -0.00 0.01 0.03 0.01 0.02 -0.03 20 6 0.03 -0.04 0.02 0.02 -0.03 0.03 -0.00 -0.01 0.01 21 6 -0.01 -0.02 -0.03 -0.04 -0.03 -0.03 -0.01 -0.03 0.03 22 6 -0.01 -0.04 0.01 -0.02 -0.03 -0.03 -0.00 -0.03 0.02 23 1 -0.00 -0.01 -0.01 -0.01 -0.06 0.00 0.02 0.17 -0.14 24 1 -0.03 0.13 -0.13 -0.08 0.11 -0.11 0.01 0.23 -0.19 25 1 0.04 0.11 -0.14 0.04 0.19 -0.11 0.01 0.07 -0.04 26 1 -0.09 0.12 -0.08 -0.02 0.14 -0.11 0.00 -0.17 0.14 27 1 -0.01 -0.00 0.06 0.01 0.00 0.01 -0.03 -0.24 0.19 28 1 -0.15 -0.21 -0.04 -0.10 0.05 -0.15 0.01 0.01 0.45 29 1 -0.15 0.21 -0.04 0.10 0.05 0.15 0.01 -0.01 0.45 30 6 -0.00 -0.07 -0.06 -0.00 0.06 0.05 -0.00 -0.01 -0.01 31 6 -0.02 -0.02 0.05 0.01 -0.00 -0.02 0.00 -0.03 -0.03 32 6 -0.03 -0.04 0.03 0.00 0.01 -0.03 0.01 -0.02 -0.03 33 6 0.03 0.04 0.02 -0.02 -0.03 -0.03 -0.00 0.01 0.01 34 6 -0.01 0.02 -0.03 0.04 -0.03 0.03 -0.01 0.03 0.03 35 6 -0.01 0.04 0.01 0.02 -0.03 0.03 -0.00 0.03 0.02 36 1 -0.00 0.01 -0.01 0.01 -0.06 -0.00 0.02 -0.17 -0.14 37 1 -0.03 -0.13 -0.13 0.08 0.11 0.11 0.01 -0.23 -0.19 38 1 0.04 -0.11 -0.14 -0.04 0.19 0.11 0.01 -0.07 -0.04 39 1 -0.09 -0.12 -0.08 0.02 0.14 0.11 0.00 0.17 0.14 40 1 -0.01 0.00 0.06 -0.01 0.00 -0.01 -0.03 0.24 0.19 41 8 0.10 0.07 -0.06 0.08 0.01 -0.01 0.00 -0.00 -0.01 42 1 0.10 -0.21 -0.08 -0.01 -0.01 -0.04 0.01 -0.01 -0.00 43 1 -0.02 0.08 -0.08 -0.03 0.05 -0.03 -0.00 0.01 -0.00 44 1 -0.04 0.18 -0.08 -0.05 0.14 -0.03 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 862.5734 863.8968 878.5470 Red. masses -- 1.2455 1.3432 5.8103 Frc consts -- 0.5460 0.5906 2.6423 IR Inten -- 0.0854 7.9537 0.1423 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 -0.02 0.07 -0.02 2 8 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.08 0.00 -0.15 3 6 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.03 0.03 0.09 4 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.06 -0.16 -0.06 5 6 -0.00 0.00 0.00 -0.01 0.00 0.05 -0.19 -0.07 0.03 6 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.00 0.09 -0.01 7 6 0.00 -0.00 0.00 -0.00 -0.01 -0.07 0.00 0.09 0.01 8 6 0.00 0.00 -0.00 -0.01 -0.00 0.05 0.20 -0.07 -0.03 9 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.06 -0.16 0.06 10 6 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.03 0.03 -0.09 11 8 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.08 0.00 0.15 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.07 0.02 13 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.18 0.30 -0.06 14 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.08 -0.08 15 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.09 -0.07 16 8 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.09 0.00 -0.12 17 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.05 0.00 -0.01 18 6 -0.00 -0.04 0.03 -0.00 -0.03 0.01 -0.03 0.05 0.05 19 6 -0.00 -0.04 0.03 0.01 -0.04 0.02 -0.07 0.07 0.08 20 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.06 -0.02 0.01 21 6 0.00 0.04 -0.03 0.00 0.03 -0.02 -0.06 -0.06 -0.08 22 6 0.00 0.04 -0.03 0.00 0.03 -0.02 -0.03 -0.03 -0.04 23 1 -0.03 -0.26 0.21 -0.02 -0.21 0.17 -0.04 -0.08 -0.01 24 1 -0.02 -0.28 0.23 -0.02 -0.17 0.15 -0.16 -0.01 -0.04 25 1 -0.00 -0.01 0.01 0.00 0.06 -0.03 0.06 0.03 -0.06 26 1 0.02 0.26 -0.22 0.04 0.21 -0.18 -0.20 0.07 0.00 27 1 0.03 0.28 -0.23 0.01 0.16 -0.14 -0.03 0.04 0.07 28 1 0.01 0.00 -0.01 0.01 -0.00 0.47 -0.22 -0.04 0.01 29 1 -0.01 0.00 0.01 0.01 0.00 0.47 0.22 -0.04 -0.00 30 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.05 0.00 0.01 31 6 0.00 -0.04 -0.03 -0.00 0.03 0.01 0.03 0.05 -0.05 32 6 0.00 -0.04 -0.03 0.01 0.04 0.02 0.07 0.07 -0.08 33 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.05 -0.02 -0.01 34 6 -0.00 0.04 0.03 0.00 -0.03 -0.02 0.06 -0.06 0.08 35 6 -0.00 0.04 0.03 0.00 -0.03 -0.02 0.03 -0.03 0.04 36 1 0.03 -0.26 -0.21 -0.02 0.22 0.17 0.04 -0.08 0.01 37 1 0.02 -0.28 -0.23 -0.02 0.17 0.15 0.16 -0.01 0.04 38 1 0.00 -0.01 -0.01 0.00 -0.06 -0.03 -0.06 0.03 0.06 39 1 -0.02 0.26 0.22 0.04 -0.21 -0.18 0.20 0.07 -0.00 40 1 -0.03 0.28 0.23 0.01 -0.16 -0.15 0.03 0.04 -0.07 41 8 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.09 0.00 0.12 42 1 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.18 0.30 0.06 43 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.08 0.08 44 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.09 0.07 52 53 54 A A A Frequencies -- 879.4489 932.7865 936.1081 Red. masses -- 5.8801 1.3970 1.4307 Frc consts -- 2.6795 0.7162 0.7387 IR Inten -- 8.7947 2.1124 1.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 2 8 0.10 0.02 -0.14 -0.01 0.00 0.01 0.00 -0.00 0.00 3 6 -0.18 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 4 6 0.21 0.00 -0.05 0.00 0.01 -0.00 -0.01 -0.01 0.00 5 6 0.13 -0.00 0.04 0.00 -0.01 0.01 -0.01 -0.00 -0.02 6 6 -0.10 -0.11 -0.03 0.00 0.01 0.01 0.01 -0.00 0.01 7 6 -0.10 0.11 -0.03 -0.00 0.01 -0.01 0.01 0.00 0.01 8 6 0.13 0.00 0.04 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 9 6 0.21 -0.00 -0.05 -0.00 0.01 0.00 -0.01 0.01 0.00 10 6 -0.18 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 11 8 0.10 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 -0.04 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 13 1 -0.19 -0.29 0.06 -0.01 -0.02 0.00 0.00 0.00 -0.00 14 1 0.03 0.15 0.09 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 15 1 -0.02 0.11 0.08 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 16 8 -0.07 -0.02 0.16 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.04 0.03 -0.03 -0.01 -0.04 0.03 -0.01 -0.04 0.04 18 6 -0.02 0.03 0.03 0.01 0.05 -0.04 0.01 0.06 -0.05 19 6 -0.04 0.04 0.05 -0.00 -0.01 0.00 0.00 -0.01 0.00 20 6 0.03 -0.02 0.02 -0.01 -0.06 0.05 -0.01 -0.06 0.05 21 6 -0.05 -0.03 -0.05 0.00 0.01 -0.00 0.01 0.01 -0.00 22 6 -0.02 -0.01 -0.03 0.01 0.05 -0.04 0.01 0.05 -0.04 23 1 -0.02 -0.12 0.05 -0.03 -0.28 0.23 -0.03 -0.28 0.22 24 1 -0.11 -0.00 -0.03 0.00 -0.04 0.03 0.00 -0.04 0.04 25 1 0.04 0.10 -0.09 0.03 0.32 -0.28 0.03 0.32 -0.28 26 1 -0.11 0.09 -0.04 0.00 0.03 -0.03 0.00 0.02 -0.02 27 1 -0.03 -0.00 0.07 -0.03 -0.30 0.25 -0.03 -0.31 0.25 28 1 -0.07 0.13 0.16 -0.01 0.00 0.08 0.02 0.00 -0.09 29 1 -0.07 -0.13 0.16 0.01 0.00 -0.08 0.02 -0.00 -0.09 30 6 0.04 -0.03 -0.03 0.01 -0.04 -0.03 -0.01 0.04 0.04 31 6 -0.02 -0.03 0.04 -0.01 0.05 0.04 0.01 -0.06 -0.05 32 6 -0.04 -0.04 0.05 0.00 -0.01 -0.00 0.00 0.01 0.00 33 6 0.03 0.02 0.02 0.01 -0.06 -0.05 -0.01 0.06 0.05 34 6 -0.05 0.03 -0.05 -0.00 0.01 0.00 0.01 -0.01 -0.00 35 6 -0.02 0.01 -0.03 -0.01 0.05 0.04 0.01 -0.05 -0.04 36 1 -0.02 0.12 0.05 0.03 -0.28 -0.23 -0.03 0.28 0.22 37 1 -0.11 0.00 -0.03 -0.00 -0.04 -0.03 0.00 0.04 0.04 38 1 0.04 -0.10 -0.09 -0.03 0.33 0.28 0.03 -0.32 -0.28 39 1 -0.11 -0.10 -0.04 -0.00 0.03 0.03 0.00 -0.02 -0.02 40 1 -0.03 0.00 0.07 0.03 -0.31 -0.25 -0.03 0.31 0.25 41 8 -0.07 0.02 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.19 0.29 0.06 0.01 -0.02 -0.00 0.00 -0.00 -0.00 43 1 0.03 -0.15 0.09 0.00 -0.00 -0.00 -0.00 0.01 -0.00 44 1 -0.02 -0.11 0.08 0.00 -0.00 -0.00 -0.00 0.01 -0.00 55 56 57 A A A Frequencies -- 970.7649 970.8201 975.0541 Red. masses -- 1.3470 1.3579 1.3206 Frc consts -- 0.7479 0.7541 0.7397 IR Inten -- 0.3932 1.0973 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 2 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 3 6 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 5 6 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 6 6 0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.11 7 6 -0.00 0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.11 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 9 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 10 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 11 8 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 12 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 14 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 15 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 16 8 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 0.01 -0.01 18 6 0.00 0.04 -0.03 0.01 0.05 -0.03 -0.00 -0.02 0.01 19 6 -0.00 -0.05 0.04 -0.01 -0.05 0.05 0.00 0.01 -0.00 20 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 21 6 0.00 0.04 -0.03 0.00 0.04 -0.04 -0.01 -0.01 0.00 22 6 -0.00 -0.05 0.04 -0.00 -0.05 0.04 -0.00 0.00 -0.00 23 1 0.03 0.27 -0.22 0.03 0.30 -0.24 -0.00 -0.03 0.02 24 1 -0.02 -0.23 0.19 -0.03 -0.26 0.21 -0.01 0.06 -0.05 25 1 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 -0.03 0.04 26 1 0.03 0.27 -0.22 0.02 0.30 -0.24 0.00 -0.03 0.03 27 1 -0.02 -0.23 0.19 -0.03 -0.26 0.22 -0.01 0.07 -0.05 28 1 -0.00 0.00 0.11 0.00 0.01 0.00 0.02 0.01 0.68 29 1 0.00 0.00 -0.11 0.00 -0.01 -0.01 -0.02 0.01 -0.68 30 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 31 6 -0.01 0.05 0.04 0.01 -0.05 -0.03 0.00 -0.02 -0.01 32 6 0.00 -0.05 -0.04 -0.01 0.05 0.04 -0.00 0.01 0.00 33 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.00 34 6 -0.00 0.05 0.04 0.00 -0.04 -0.04 0.01 -0.01 -0.00 35 6 0.00 -0.05 -0.04 -0.00 0.05 0.04 0.00 0.00 0.00 36 1 -0.03 0.30 0.24 0.03 -0.27 -0.22 0.00 -0.03 -0.02 37 1 0.03 -0.25 -0.21 -0.03 0.24 0.19 0.01 0.06 0.05 38 1 0.01 -0.05 -0.04 -0.01 0.04 0.03 -0.00 -0.03 -0.04 39 1 -0.03 0.29 0.24 0.02 -0.27 -0.22 -0.00 -0.03 -0.03 40 1 0.03 -0.26 -0.21 -0.02 0.24 0.20 0.01 0.07 0.05 41 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 43 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 44 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 58 59 60 A A A Frequencies -- 987.7989 996.4483 997.0821 Red. masses -- 6.0914 1.2737 1.2754 Frc consts -- 3.5019 0.7451 0.7470 IR Inten -- 17.0332 0.9193 0.3864 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.25 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 2 8 -0.11 0.16 0.07 0.01 -0.01 -0.00 -0.01 0.01 0.01 3 6 -0.04 0.17 -0.11 -0.00 -0.01 0.01 -0.00 0.01 -0.01 4 6 -0.01 0.11 0.04 0.00 -0.00 -0.00 -0.00 0.01 0.00 5 6 0.08 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 6 6 -0.05 -0.13 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 7 6 -0.05 0.13 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 8 6 0.08 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 9 6 -0.01 -0.11 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.00 10 6 -0.04 -0.17 -0.11 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 11 8 -0.11 -0.16 0.07 -0.01 -0.01 0.00 -0.01 -0.01 0.01 12 6 0.11 0.25 0.00 0.01 0.02 -0.00 0.01 0.02 0.00 13 1 0.11 0.25 -0.00 0.01 0.02 0.00 0.01 0.02 -0.00 14 1 0.09 0.15 -0.02 0.01 0.01 -0.00 0.01 0.01 -0.00 15 1 0.08 0.17 -0.03 0.01 0.01 -0.00 0.01 0.01 -0.00 16 8 0.03 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.05 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.02 -0.01 19 6 -0.03 0.06 0.01 0.01 0.04 -0.04 -0.01 -0.04 0.03 20 6 0.02 -0.03 0.02 0.00 -0.04 0.04 0.00 0.04 -0.04 21 6 -0.03 -0.02 -0.04 0.01 0.04 -0.03 -0.00 -0.05 0.04 22 6 -0.01 0.01 0.00 -0.00 -0.02 0.02 0.00 0.03 -0.02 23 1 -0.03 -0.04 0.03 0.02 0.19 -0.14 -0.03 -0.21 0.16 24 1 -0.05 -0.08 0.02 -0.03 -0.28 0.23 0.03 0.29 -0.24 25 1 0.03 0.13 -0.12 0.03 0.29 -0.23 -0.03 -0.28 0.23 26 1 -0.07 -0.13 0.15 -0.01 -0.26 0.22 0.01 0.26 -0.21 27 1 -0.00 0.10 -0.08 0.01 0.15 -0.13 -0.01 -0.15 0.13 28 1 0.05 0.19 0.03 0.01 0.01 0.03 0.01 0.02 -0.01 29 1 0.05 -0.19 0.02 -0.01 0.01 -0.03 0.01 -0.02 -0.01 30 6 0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.01 32 6 -0.03 -0.06 0.01 -0.01 0.04 0.04 -0.01 0.04 0.03 33 6 0.02 0.02 0.02 -0.00 -0.04 -0.04 0.00 -0.04 -0.04 34 6 -0.03 0.02 -0.04 -0.01 0.04 0.03 -0.00 0.04 0.04 35 6 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.02 36 1 -0.03 0.03 0.03 -0.02 0.19 0.14 -0.03 0.20 0.16 37 1 -0.05 0.08 0.02 0.03 -0.28 -0.24 0.03 -0.28 -0.24 38 1 0.03 -0.13 -0.12 -0.03 0.29 0.24 -0.03 0.28 0.23 39 1 -0.07 0.13 0.15 0.01 -0.26 -0.22 0.01 -0.25 -0.21 40 1 -0.00 -0.10 -0.08 -0.01 0.15 0.13 -0.01 0.15 0.12 41 8 0.03 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.11 -0.25 -0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 43 1 0.09 -0.15 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.00 44 1 0.08 -0.17 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.00 61 62 63 A A A Frequencies -- 1005.7720 1017.6164 1017.8279 Red. masses -- 6.5359 6.1720 6.1803 Frc consts -- 3.8954 3.7657 3.7723 IR Inten -- 10.7631 2.3357 1.2678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.25 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 2 8 0.11 -0.17 -0.05 0.01 -0.02 -0.00 0.01 -0.03 -0.00 3 6 0.02 -0.15 0.08 0.01 -0.01 0.01 0.00 -0.01 0.01 4 6 0.04 -0.06 -0.07 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 5 6 0.14 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.05 0.07 0.02 0.00 0.01 0.00 0.00 0.01 0.01 7 6 -0.05 0.07 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.01 8 6 -0.14 0.03 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 9 6 -0.04 -0.06 0.07 -0.00 0.00 -0.00 -0.00 -0.01 0.01 10 6 -0.02 -0.15 -0.08 0.01 0.01 0.01 -0.00 -0.01 -0.01 11 8 -0.11 -0.17 0.05 0.01 0.02 -0.00 -0.01 -0.02 0.00 12 6 0.11 0.25 -0.00 -0.01 -0.02 0.00 0.01 0.03 -0.00 13 1 0.10 0.21 0.01 -0.01 -0.02 -0.00 0.01 0.02 0.00 14 1 0.09 0.14 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.00 15 1 0.08 0.17 -0.02 -0.01 -0.02 0.00 0.01 0.02 -0.00 16 8 0.02 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.12 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 18 6 -0.02 -0.03 -0.04 -0.14 -0.15 -0.20 0.13 0.14 0.20 19 6 0.06 -0.07 -0.06 -0.02 0.03 0.04 0.02 -0.03 -0.05 20 6 0.04 0.01 -0.01 0.26 -0.02 0.00 -0.26 0.02 -0.00 21 6 0.06 0.03 0.09 -0.02 -0.03 -0.04 0.02 0.03 0.04 22 6 -0.01 0.05 0.02 -0.12 0.17 0.19 0.12 -0.16 -0.19 23 1 -0.02 -0.11 0.16 -0.08 0.20 0.21 0.08 -0.20 -0.20 24 1 0.10 0.17 -0.04 0.02 -0.03 -0.05 -0.01 0.04 0.05 25 1 0.03 -0.08 0.07 0.27 -0.04 0.02 -0.26 0.04 -0.02 26 1 0.10 0.00 -0.10 0.02 0.06 0.02 -0.02 -0.07 -0.02 27 1 -0.01 -0.08 -0.03 -0.10 -0.22 -0.19 0.10 0.21 0.18 28 1 0.01 0.12 0.12 -0.01 -0.01 -0.02 0.01 0.01 0.05 29 1 -0.02 0.12 -0.12 -0.01 0.01 -0.01 -0.01 0.02 -0.05 30 6 0.12 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 31 6 0.02 -0.03 0.04 -0.14 0.14 -0.20 -0.14 0.15 -0.20 32 6 -0.06 -0.07 0.06 -0.02 -0.03 0.04 -0.02 -0.03 0.05 33 6 -0.04 0.01 0.01 0.26 0.02 0.00 0.26 0.02 0.00 34 6 -0.06 0.03 -0.09 -0.02 0.03 -0.04 -0.02 0.03 -0.04 35 6 0.01 0.05 -0.02 -0.12 -0.17 0.19 -0.12 -0.17 0.19 36 1 0.02 -0.11 -0.16 -0.08 -0.20 0.21 -0.08 -0.20 0.21 37 1 -0.10 0.17 0.04 0.02 0.03 -0.05 0.01 0.04 -0.05 38 1 -0.03 -0.08 -0.07 0.26 0.04 0.02 0.27 0.04 0.02 39 1 -0.10 0.00 0.10 0.02 -0.06 0.02 0.02 -0.07 0.03 40 1 0.01 -0.08 0.02 -0.10 0.22 -0.19 -0.10 0.22 -0.19 41 8 -0.02 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 -0.10 0.21 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 43 1 -0.09 0.14 0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 44 1 -0.08 0.17 0.02 -0.01 0.01 0.00 -0.01 0.02 0.00 64 65 66 A A A Frequencies -- 1053.7326 1058.6824 1091.2682 Red. masses -- 3.0921 2.4741 3.2854 Frc consts -- 2.0229 1.6338 2.3051 IR Inten -- 6.9426 4.1892 8.5513 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.02 -0.04 -0.01 -0.05 0.08 0.03 2 8 -0.01 0.04 -0.01 -0.02 0.05 -0.00 0.03 -0.11 0.02 3 6 -0.02 0.00 -0.01 -0.00 0.02 -0.00 0.02 0.03 -0.02 4 6 0.06 -0.01 -0.00 -0.00 -0.03 0.01 -0.12 0.08 0.01 5 6 -0.04 0.00 0.00 -0.01 -0.02 -0.00 0.12 0.01 -0.01 6 6 0.02 0.00 0.00 0.01 0.03 -0.00 -0.04 -0.05 0.00 7 6 0.02 -0.00 0.00 -0.01 0.03 0.00 -0.04 0.05 0.00 8 6 -0.04 -0.00 0.00 0.01 -0.02 0.00 0.11 -0.01 -0.01 9 6 0.07 0.01 -0.00 0.00 -0.03 -0.01 -0.12 -0.08 0.01 10 6 -0.02 -0.00 -0.01 0.00 0.02 0.00 0.02 -0.03 -0.02 11 8 -0.01 -0.04 -0.01 0.02 0.05 0.00 0.03 0.11 0.02 12 6 0.02 0.04 -0.01 -0.02 -0.04 0.01 -0.05 -0.08 0.03 13 1 -0.02 -0.02 0.01 0.00 -0.00 -0.01 0.06 0.09 -0.03 14 1 0.02 0.04 0.01 -0.02 -0.04 -0.01 -0.05 -0.07 -0.03 15 1 0.01 0.04 0.00 -0.01 -0.04 -0.00 -0.01 -0.10 -0.01 16 8 -0.01 -0.01 0.02 0.00 -0.00 -0.01 0.02 0.02 -0.03 17 6 -0.08 0.01 -0.00 -0.03 0.00 -0.01 0.14 -0.01 0.01 18 6 -0.04 0.02 0.03 -0.04 0.03 0.03 -0.01 0.03 0.03 19 6 0.04 -0.11 -0.13 0.02 -0.09 -0.10 -0.04 -0.01 -0.01 20 6 0.11 -0.01 0.00 0.11 -0.01 0.00 0.07 -0.00 0.00 21 6 0.05 0.10 0.13 0.03 0.09 0.11 -0.05 0.01 0.01 22 6 -0.05 -0.02 -0.02 -0.04 -0.02 -0.03 -0.01 -0.03 -0.04 23 1 -0.23 -0.05 -0.11 -0.24 -0.06 -0.14 -0.21 -0.09 -0.13 24 1 -0.16 0.20 0.23 -0.20 0.19 0.22 -0.27 0.11 0.11 25 1 0.12 -0.01 -0.00 0.12 -0.01 -0.01 0.07 0.01 0.02 26 1 -0.18 -0.18 -0.23 -0.23 -0.17 -0.22 -0.26 -0.07 -0.11 27 1 -0.22 0.10 0.10 -0.23 0.13 0.10 -0.23 0.14 0.13 28 1 0.08 0.03 -0.01 -0.09 -0.02 -0.01 -0.15 -0.01 0.00 29 1 0.08 -0.03 -0.01 0.09 -0.02 0.01 -0.15 0.01 0.00 30 6 -0.08 -0.01 -0.00 0.03 0.00 0.01 0.14 0.01 0.01 31 6 -0.04 -0.02 0.03 0.04 0.03 -0.03 -0.01 -0.03 0.03 32 6 0.04 0.11 -0.13 -0.02 -0.09 0.10 -0.04 0.01 -0.01 33 6 0.11 0.01 0.00 -0.11 -0.01 -0.00 0.07 0.00 0.00 34 6 0.05 -0.10 0.13 -0.03 0.09 -0.11 -0.05 -0.01 0.01 35 6 -0.05 0.02 -0.02 0.04 -0.02 0.03 -0.01 0.03 -0.04 36 1 -0.23 0.05 -0.11 0.24 -0.05 0.14 -0.21 0.09 -0.13 37 1 -0.16 -0.20 0.23 0.20 0.19 -0.22 -0.28 -0.11 0.11 38 1 0.12 0.01 -0.00 -0.12 -0.01 0.01 0.07 -0.01 0.02 39 1 -0.18 0.18 -0.23 0.23 -0.17 0.22 -0.26 0.07 -0.11 40 1 -0.22 -0.10 0.10 0.23 0.13 -0.10 -0.24 -0.14 0.13 41 8 -0.01 0.01 0.02 -0.00 -0.00 0.01 0.02 -0.02 -0.03 42 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.06 -0.09 -0.03 43 1 0.02 -0.04 0.01 0.02 -0.04 0.01 -0.05 0.07 -0.03 44 1 0.01 -0.04 0.00 0.01 -0.04 0.00 -0.01 0.10 -0.01 67 68 69 A A A Frequencies -- 1100.1368 1112.9705 1114.5544 Red. masses -- 3.2336 1.6084 1.7189 Frc consts -- 2.3058 1.1738 1.2580 IR Inten -- 62.6077 7.1164 5.0937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.02 -0.01 0.01 0.00 0.02 -0.02 -0.01 2 8 0.04 -0.10 0.02 0.00 -0.01 0.00 -0.01 0.03 -0.01 3 6 0.00 0.00 -0.02 0.00 0.01 -0.00 0.00 -0.01 0.01 4 6 -0.03 0.11 -0.00 -0.00 0.01 -0.00 0.01 -0.04 -0.00 5 6 -0.08 0.07 0.01 -0.00 0.01 0.02 0.02 -0.01 0.01 6 6 -0.08 -0.11 -0.00 0.00 -0.02 -0.01 0.02 0.02 -0.00 7 6 0.08 -0.11 0.00 0.00 0.02 -0.01 -0.02 0.02 0.00 8 6 0.08 0.07 -0.01 -0.00 -0.01 0.02 -0.02 -0.01 -0.01 9 6 0.03 0.11 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 0.00 10 6 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 11 8 -0.04 -0.10 -0.02 0.00 0.01 0.00 0.01 0.03 0.01 12 6 0.05 0.08 -0.02 -0.01 -0.01 0.00 -0.02 -0.02 0.01 13 1 -0.04 -0.06 0.03 0.01 0.01 -0.00 0.02 0.03 -0.01 14 1 0.04 0.07 0.03 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 15 1 0.02 0.09 0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 16 8 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 17 6 0.12 -0.00 0.04 -0.01 -0.03 -0.03 -0.03 0.03 0.03 18 6 -0.04 0.01 -0.00 0.08 0.02 0.03 -0.07 -0.02 -0.03 19 6 -0.02 -0.01 -0.02 -0.04 0.03 0.03 0.05 -0.03 -0.03 20 6 0.05 0.02 0.03 -0.00 -0.04 -0.05 -0.01 0.04 0.05 21 6 -0.06 -0.01 -0.02 0.04 0.03 0.04 -0.03 -0.02 -0.03 22 6 0.02 -0.03 -0.04 -0.07 0.03 0.02 0.07 -0.02 -0.02 23 1 -0.03 -0.07 -0.06 -0.31 -0.03 -0.09 0.35 0.05 0.11 24 1 -0.30 0.10 0.08 0.19 -0.04 -0.02 -0.14 0.02 0.01 25 1 0.06 0.12 0.16 -0.01 -0.26 -0.31 -0.00 0.26 0.31 26 1 -0.10 -0.03 -0.06 -0.20 -0.02 -0.03 0.25 0.02 0.05 27 1 -0.31 0.10 0.14 0.32 -0.09 -0.08 -0.27 0.07 0.05 28 1 0.28 -0.01 -0.04 0.05 0.05 0.03 -0.07 -0.01 -0.02 29 1 -0.28 -0.01 0.04 0.05 -0.05 0.03 0.07 -0.01 0.02 30 6 -0.12 -0.00 -0.04 -0.01 0.03 -0.03 0.03 0.03 -0.03 31 6 0.04 0.01 0.00 0.08 -0.02 0.03 0.07 -0.02 0.03 32 6 0.02 -0.01 0.02 -0.04 -0.03 0.03 -0.05 -0.03 0.03 33 6 -0.05 0.02 -0.03 -0.00 0.04 -0.05 0.01 0.04 -0.05 34 6 0.06 -0.01 0.02 0.04 -0.03 0.04 0.03 -0.02 0.03 35 6 -0.02 -0.03 0.04 -0.07 -0.03 0.02 -0.07 -0.02 0.02 36 1 0.03 -0.07 0.06 -0.31 0.03 -0.09 -0.35 0.05 -0.11 37 1 0.30 0.10 -0.08 0.20 0.04 -0.02 0.13 0.02 -0.01 38 1 -0.06 0.12 -0.16 -0.01 0.26 -0.32 0.00 0.25 -0.31 39 1 0.10 -0.03 0.06 -0.20 0.02 -0.04 -0.24 0.02 -0.05 40 1 0.31 0.10 -0.14 0.32 0.09 -0.08 0.27 0.06 -0.05 41 8 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 42 1 0.04 -0.06 -0.03 0.01 -0.01 -0.00 -0.02 0.03 0.01 43 1 -0.04 0.07 -0.03 -0.00 0.01 -0.00 0.01 -0.02 0.01 44 1 -0.02 0.09 -0.01 -0.00 0.01 -0.00 0.00 -0.03 0.00 70 71 72 A A A Frequencies -- 1154.6179 1183.2662 1183.4076 Red. masses -- 3.5505 1.2800 1.2797 Frc consts -- 2.7888 1.0559 1.0559 IR Inten -- 54.9059 0.3966 1.5454 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.04 -0.07 -0.03 -0.04 -0.08 -0.04 -0.05 2 8 -0.04 0.13 -0.04 0.03 0.02 0.02 0.04 0.02 0.02 3 6 0.05 -0.11 0.09 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 4 6 -0.06 -0.14 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.01 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.03 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 6 -0.06 0.14 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.05 0.11 0.09 0.00 -0.01 0.00 -0.00 0.00 -0.00 11 8 -0.04 -0.12 -0.04 -0.04 0.02 -0.02 0.03 -0.02 0.02 12 6 0.06 0.06 -0.04 0.08 -0.04 0.05 -0.07 0.03 -0.04 13 1 -0.11 -0.17 0.04 -0.17 0.10 -0.10 0.14 -0.07 0.08 14 1 0.05 0.06 0.04 0.13 0.48 -0.13 -0.11 -0.38 0.10 15 1 -0.03 0.06 0.01 -0.35 -0.40 -0.00 0.28 0.32 0.00 16 8 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.12 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.04 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.19 -0.06 -0.10 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.11 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 25 1 0.02 -0.05 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.17 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.05 0.04 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 -0.37 -0.31 0.02 0.03 0.01 -0.00 -0.01 -0.01 -0.00 29 1 -0.37 0.31 0.02 -0.03 0.01 0.00 -0.01 0.01 -0.00 30 6 0.12 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 6 -0.04 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.19 0.06 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.11 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 38 1 0.02 0.05 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 -0.17 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 -0.05 -0.04 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.11 0.17 0.04 0.13 0.08 0.08 0.17 0.09 0.10 43 1 0.05 -0.06 0.04 -0.11 0.38 0.10 -0.14 0.48 0.12 44 1 -0.03 -0.06 0.01 0.28 -0.32 0.00 0.35 -0.40 0.00 73 74 75 A A A Frequencies -- 1188.4997 1193.7723 1193.7733 Red. masses -- 1.5487 1.0996 1.0990 Frc consts -- 1.2889 0.9233 0.9228 IR Inten -- 97.4659 0.1092 0.0270 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.02 0.05 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.07 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.07 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.07 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 8 0.02 0.05 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.11 0.18 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.04 -0.10 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.04 -0.07 -0.03 -0.00 0.01 0.00 0.00 0.00 -0.00 16 8 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 20 6 -0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.02 0.03 21 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.02 -0.01 -0.01 22 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.02 -0.02 0.00 -0.12 -0.03 -0.06 -0.08 -0.02 -0.04 24 1 -0.01 0.01 0.01 0.34 -0.16 -0.14 0.22 -0.10 -0.09 25 1 0.00 0.01 0.01 0.02 0.36 0.43 0.01 0.24 0.28 26 1 -0.05 -0.01 -0.02 -0.37 -0.11 -0.17 -0.24 -0.07 -0.11 27 1 0.06 -0.05 -0.02 0.13 -0.06 -0.06 0.08 -0.04 -0.04 28 1 0.57 0.27 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 29 1 -0.57 0.28 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 30 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 32 6 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.03 0.01 -0.02 33 6 0.00 0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.03 0.04 34 6 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.03 0.01 -0.01 35 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.02 -0.02 -0.00 0.08 -0.02 0.04 -0.12 0.03 -0.06 37 1 0.01 0.01 -0.01 -0.23 -0.10 0.09 0.34 0.15 -0.14 38 1 -0.00 0.01 -0.01 -0.01 0.23 -0.28 0.02 -0.36 0.43 39 1 0.05 -0.01 0.02 0.24 -0.07 0.11 -0.37 0.11 -0.17 40 1 -0.06 -0.05 0.02 -0.08 -0.04 0.04 0.13 0.06 -0.06 41 8 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 -0.11 0.18 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 43 1 0.04 -0.10 0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 44 1 -0.04 -0.07 0.03 0.00 0.01 -0.00 0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 1217.0339 1217.2852 1220.5589 Red. masses -- 1.1372 1.1442 1.5406 Frc consts -- 0.9924 0.9989 1.3522 IR Inten -- 1.8773 2.1206 17.6554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.09 2 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.07 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 11 8 -0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.03 -0.08 12 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.04 0.04 0.09 13 1 -0.01 -0.01 0.00 -0.04 -0.07 0.01 0.24 0.44 -0.05 14 1 0.00 0.01 0.00 0.01 0.04 0.03 -0.08 -0.26 -0.21 15 1 -0.00 0.01 0.00 -0.01 0.05 0.02 0.04 -0.30 -0.15 16 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.02 17 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 18 6 0.03 -0.01 -0.01 0.03 -0.02 -0.02 0.00 -0.00 -0.00 19 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.00 0.00 0.00 22 6 0.04 0.01 0.02 0.04 0.01 0.02 0.00 0.00 0.00 23 1 0.31 0.08 0.14 0.33 0.09 0.15 0.01 0.00 0.00 24 1 -0.30 0.13 0.12 -0.31 0.14 0.13 -0.01 0.01 0.01 25 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.28 -0.08 -0.13 -0.30 -0.09 -0.13 -0.01 -0.00 -0.01 27 1 0.29 -0.13 -0.13 0.31 -0.14 -0.14 0.02 -0.01 -0.01 28 1 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.03 0.00 29 1 0.01 -0.00 0.00 0.02 -0.01 -0.01 -0.03 0.03 0.00 30 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.00 32 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.00 0.00 -0.00 33 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 34 6 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.00 -0.00 0.00 35 6 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.00 -0.00 0.00 36 1 0.33 -0.09 0.15 -0.30 0.08 -0.14 0.01 -0.00 0.00 37 1 -0.32 -0.14 0.13 0.29 0.13 -0.12 -0.01 -0.00 0.00 38 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.30 0.09 -0.14 0.28 -0.08 0.13 -0.01 0.00 -0.00 40 1 0.31 0.14 -0.14 -0.29 -0.13 0.13 0.02 0.01 -0.01 41 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.02 42 1 -0.01 0.01 0.00 0.04 -0.06 -0.01 0.23 -0.43 -0.05 43 1 0.00 -0.01 0.01 -0.01 0.04 -0.03 -0.08 0.25 -0.21 44 1 -0.00 -0.01 0.00 0.01 0.04 -0.02 0.04 0.29 -0.14 79 80 81 A A A Frequencies -- 1221.2473 1267.3944 1284.5795 Red. masses -- 1.5064 4.0342 2.9855 Frc consts -- 1.3237 3.8179 2.9026 IR Inten -- 17.7419 481.4394 89.1639 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 -0.02 0.05 -0.01 0.02 -0.03 -0.01 2 8 -0.03 -0.03 0.07 0.00 -0.10 0.07 -0.00 0.06 -0.04 3 6 0.01 -0.01 -0.01 -0.02 0.22 -0.12 0.02 -0.18 0.09 4 6 0.00 0.03 0.00 -0.01 -0.06 0.01 -0.05 0.12 0.00 5 6 0.00 -0.00 -0.00 -0.07 -0.11 -0.00 -0.03 0.12 0.00 6 6 0.02 -0.01 -0.00 -0.08 0.06 -0.00 -0.01 -0.05 -0.00 7 6 -0.02 -0.01 0.00 0.08 0.06 0.00 -0.01 0.05 -0.00 8 6 -0.00 -0.00 -0.00 0.07 -0.11 0.00 -0.03 -0.12 0.00 9 6 -0.00 0.03 -0.00 0.01 -0.06 -0.01 -0.05 -0.12 0.00 10 6 -0.01 -0.01 0.01 0.02 0.22 0.12 0.02 0.18 0.09 11 8 0.03 -0.03 -0.07 -0.00 -0.10 -0.07 -0.00 -0.06 -0.04 12 6 -0.03 0.04 0.08 0.02 0.05 0.01 0.02 0.03 -0.01 13 1 0.22 0.40 -0.05 -0.03 -0.03 0.03 -0.06 -0.09 0.03 14 1 -0.07 -0.23 -0.19 -0.02 -0.14 -0.07 -0.01 -0.11 -0.01 15 1 0.04 -0.27 -0.13 -0.03 -0.13 -0.08 -0.04 -0.08 -0.04 16 8 -0.02 -0.00 0.02 -0.00 -0.03 -0.01 0.01 -0.02 -0.02 17 6 0.02 -0.00 -0.00 -0.12 -0.00 -0.03 0.04 -0.02 -0.03 18 6 0.01 -0.00 -0.00 -0.03 0.01 0.01 -0.01 0.01 0.01 19 6 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 0.01 0.01 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 21 6 -0.01 0.00 -0.00 0.02 0.02 0.02 -0.02 0.00 -0.00 22 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 23 1 0.04 0.01 0.02 0.19 0.09 0.08 0.03 0.02 0.01 24 1 -0.07 0.03 0.02 0.12 -0.02 -0.01 -0.01 -0.00 -0.01 25 1 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 0.02 0.02 26 1 -0.07 -0.02 -0.03 0.07 -0.00 0.00 -0.06 -0.01 -0.02 27 1 0.04 -0.01 -0.02 0.06 -0.04 -0.03 -0.10 0.05 0.05 28 1 -0.21 -0.12 0.01 0.41 0.25 -0.03 0.49 0.34 -0.02 29 1 0.21 -0.12 -0.01 -0.42 0.26 0.03 0.49 -0.34 -0.02 30 6 -0.02 -0.00 0.00 0.12 -0.00 0.03 0.04 0.02 -0.03 31 6 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.01 -0.01 0.01 32 6 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 -0.01 0.01 33 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 34 6 0.01 0.00 0.00 -0.02 0.02 -0.02 -0.02 -0.00 -0.00 35 6 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 36 1 -0.04 0.01 -0.02 -0.19 0.09 -0.08 0.03 -0.02 0.01 37 1 0.07 0.03 -0.02 -0.12 -0.02 0.01 -0.01 0.00 -0.01 38 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.02 39 1 0.07 -0.02 0.03 -0.07 -0.00 -0.00 -0.06 0.01 -0.02 40 1 -0.04 -0.01 0.02 -0.06 -0.04 0.03 -0.10 -0.05 0.05 41 8 0.02 -0.00 -0.02 0.00 -0.03 0.01 0.01 0.02 -0.02 42 1 -0.22 0.41 0.05 0.03 -0.03 -0.03 -0.06 0.09 0.03 43 1 0.08 -0.23 0.20 0.02 -0.14 0.07 -0.01 0.11 -0.01 44 1 -0.04 -0.28 0.13 0.03 -0.13 0.08 -0.04 0.08 -0.04 82 83 84 A A A Frequencies -- 1295.9429 1326.3143 1336.9781 Red. masses -- 5.1955 3.3543 4.4981 Frc consts -- 5.1410 3.4765 4.7372 IR Inten -- 0.4505 25.5889 10.9328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 2 8 -0.01 -0.01 0.01 -0.00 0.02 -0.02 0.00 -0.01 0.01 3 6 0.01 0.03 -0.01 0.01 -0.09 0.05 -0.02 0.04 -0.02 4 6 -0.19 -0.10 0.01 -0.06 0.11 0.00 0.13 -0.01 -0.01 5 6 -0.14 0.24 0.01 0.17 -0.01 -0.01 0.04 -0.07 0.02 6 6 0.05 -0.13 -0.01 0.01 -0.07 0.00 -0.05 0.04 -0.00 7 6 -0.05 -0.13 0.01 0.01 0.07 0.00 0.05 0.04 0.00 8 6 0.14 0.24 -0.01 0.17 0.01 -0.01 -0.04 -0.07 -0.02 9 6 0.19 -0.10 -0.01 -0.06 -0.11 0.00 -0.12 -0.01 0.01 10 6 -0.01 0.03 0.01 0.01 0.09 0.05 0.02 0.04 0.02 11 8 0.01 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 12 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 13 1 -0.00 0.01 -0.00 -0.04 -0.07 0.02 -0.02 -0.04 0.01 14 1 -0.00 -0.01 -0.01 -0.00 -0.06 -0.00 -0.00 -0.03 0.00 15 1 -0.01 -0.02 -0.01 -0.03 -0.04 -0.02 -0.01 -0.01 -0.01 16 8 -0.00 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 17 6 -0.15 0.06 0.09 -0.14 0.06 0.07 0.04 0.16 0.18 18 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.09 -0.06 -0.06 19 6 0.01 -0.04 -0.04 -0.01 -0.04 -0.05 -0.12 -0.04 -0.06 20 6 -0.00 0.01 0.01 -0.00 0.02 0.02 0.00 0.06 0.08 21 6 0.05 0.00 0.01 0.06 -0.00 0.01 0.10 -0.06 -0.06 22 6 -0.05 -0.02 -0.03 -0.06 -0.02 -0.03 -0.08 -0.04 -0.06 23 1 -0.06 -0.03 -0.03 0.05 0.02 0.02 -0.27 -0.09 -0.16 24 1 0.03 0.01 0.02 0.05 0.01 0.02 -0.29 0.11 0.10 25 1 -0.00 -0.03 -0.04 0.00 -0.01 -0.02 -0.00 -0.03 -0.04 26 1 0.25 0.03 0.07 0.24 0.03 0.06 0.24 0.06 0.10 27 1 0.34 -0.19 -0.16 0.26 -0.13 -0.13 0.19 -0.10 -0.11 28 1 -0.13 -0.19 0.02 -0.42 -0.17 0.00 -0.07 -0.02 -0.01 29 1 0.13 -0.19 -0.02 -0.42 0.17 0.00 0.08 -0.03 0.01 30 6 0.15 0.06 -0.09 -0.14 -0.06 0.07 -0.04 0.15 -0.17 31 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.08 -0.06 0.06 32 6 -0.01 -0.04 0.04 -0.01 0.04 -0.05 0.12 -0.04 0.06 33 6 0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.00 0.06 -0.07 34 6 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.10 -0.06 0.06 35 6 0.05 -0.02 0.03 -0.06 0.02 -0.03 0.07 -0.04 0.06 36 1 0.06 -0.03 0.03 0.05 -0.02 0.02 0.26 -0.09 0.15 37 1 -0.03 0.01 -0.02 0.05 -0.01 0.02 0.28 0.10 -0.10 38 1 0.00 -0.03 0.04 0.00 0.01 -0.02 0.00 -0.03 0.04 39 1 -0.25 0.03 -0.07 0.24 -0.03 0.06 -0.23 0.06 -0.10 40 1 -0.34 -0.19 0.16 0.26 0.13 -0.13 -0.18 -0.10 0.10 41 8 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 42 1 0.00 0.01 0.00 -0.04 0.07 0.02 0.02 -0.04 -0.01 43 1 0.00 -0.01 0.01 -0.00 0.06 -0.00 0.00 -0.03 -0.00 44 1 0.01 -0.02 0.01 -0.03 0.04 -0.02 0.01 -0.01 0.01 85 86 87 A A A Frequencies -- 1337.3490 1342.0582 1367.7233 Red. masses -- 3.1912 5.5334 1.6936 Frc consts -- 3.3627 5.8720 1.8666 IR Inten -- 0.9632 106.1959 0.6132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.01 0.00 -0.14 0.06 -0.00 0.00 -0.00 4 6 0.03 0.00 0.00 0.08 0.20 -0.01 -0.00 -0.01 -0.00 5 6 -0.08 0.02 -0.01 -0.21 -0.10 0.00 0.00 0.00 0.00 6 6 -0.02 0.03 0.00 -0.20 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.02 -0.03 0.00 0.20 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.08 -0.02 -0.01 0.21 -0.10 -0.00 0.00 -0.00 0.00 9 6 0.04 -0.00 0.00 -0.08 0.20 0.01 -0.00 0.01 -0.00 10 6 -0.01 -0.00 -0.01 -0.00 -0.14 -0.06 -0.00 -0.00 -0.00 11 8 0.00 0.00 0.00 -0.00 0.03 0.02 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 13 1 0.00 0.01 -0.00 0.07 0.09 -0.03 0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 0.01 0.09 0.02 0.00 0.01 -0.00 15 1 0.00 0.00 0.00 0.04 0.08 0.03 0.00 0.00 0.00 16 8 -0.00 -0.00 0.00 -0.01 0.02 0.02 0.00 -0.00 0.00 17 6 0.07 0.13 0.15 -0.17 0.00 -0.01 -0.00 -0.00 -0.01 18 6 0.07 -0.05 -0.05 -0.03 0.01 0.01 0.09 -0.03 -0.03 19 6 -0.10 -0.02 -0.04 0.02 -0.03 -0.03 -0.03 -0.00 -0.01 20 6 0.00 0.05 0.06 0.00 0.01 0.01 0.00 0.06 0.07 21 6 0.07 -0.06 -0.06 0.04 0.02 0.03 0.03 -0.01 -0.01 22 6 -0.04 -0.03 -0.04 -0.06 -0.01 -0.02 -0.09 -0.02 -0.03 23 1 -0.30 -0.10 -0.16 0.25 0.08 0.13 0.36 0.11 0.18 24 1 -0.29 0.10 0.09 0.20 -0.05 -0.03 0.16 -0.07 -0.06 25 1 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.16 -0.20 26 1 0.18 0.05 0.09 0.14 0.00 0.02 -0.17 -0.04 -0.07 27 1 0.15 -0.08 -0.08 0.10 -0.05 -0.04 -0.33 0.16 0.15 28 1 0.25 0.13 -0.02 -0.20 -0.25 -0.02 -0.01 -0.00 -0.00 29 1 0.25 -0.13 -0.02 0.20 -0.25 0.02 -0.01 0.00 -0.00 30 6 0.07 -0.14 0.15 0.17 0.00 0.01 -0.00 0.00 -0.01 31 6 0.07 0.05 -0.05 0.03 0.01 -0.01 0.09 0.03 -0.03 32 6 -0.10 0.03 -0.04 -0.02 -0.03 0.03 -0.04 0.00 -0.01 33 6 0.00 -0.05 0.06 -0.00 0.01 -0.01 0.00 -0.06 0.07 34 6 0.08 0.06 -0.06 -0.04 0.02 -0.03 0.03 0.01 -0.01 35 6 -0.05 0.03 -0.04 0.06 -0.01 0.02 -0.09 0.02 -0.03 36 1 -0.31 0.11 -0.17 -0.25 0.08 -0.12 0.36 -0.11 0.18 37 1 -0.30 -0.11 0.09 -0.20 -0.05 0.03 0.16 0.07 -0.06 38 1 -0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.01 0.16 -0.20 39 1 0.19 -0.06 0.09 -0.14 0.00 -0.02 -0.17 0.04 -0.07 40 1 0.16 0.09 -0.09 -0.10 -0.05 0.04 -0.34 -0.16 0.16 41 8 -0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 42 1 0.00 -0.01 -0.00 -0.07 0.09 0.03 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 -0.01 0.09 -0.02 0.00 -0.01 -0.00 44 1 0.00 -0.00 0.00 -0.04 0.08 -0.03 0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 1368.9967 1426.6877 1484.8291 Red. masses -- 1.6732 4.3362 1.4742 Frc consts -- 1.8476 5.2002 1.9149 IR Inten -- 0.0489 22.3051 12.3671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.02 0.06 -0.01 2 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 3 6 0.00 0.00 0.00 0.03 -0.05 0.05 0.02 -0.02 0.01 4 6 -0.03 -0.01 0.00 -0.27 0.12 0.02 -0.03 -0.04 0.00 5 6 0.00 0.02 -0.01 0.00 -0.17 0.00 0.04 0.03 0.00 6 6 0.02 -0.01 -0.00 0.12 0.05 -0.00 -0.01 0.00 -0.00 7 6 -0.02 -0.01 0.00 -0.12 0.05 0.00 -0.01 -0.00 -0.00 8 6 -0.00 0.02 0.01 -0.00 -0.17 -0.00 0.04 -0.03 0.00 9 6 0.03 -0.01 -0.00 0.27 0.12 -0.02 -0.03 0.04 0.00 10 6 -0.00 0.00 -0.00 -0.03 -0.05 -0.05 0.02 0.02 0.01 11 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 12 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.06 -0.01 13 1 0.00 0.00 -0.00 0.07 0.12 -0.04 0.24 0.31 -0.12 14 1 0.00 0.00 -0.00 0.01 0.11 -0.00 0.03 0.33 0.07 15 1 0.00 0.00 0.00 0.05 0.08 0.04 0.14 0.27 0.12 16 8 -0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.01 -0.00 0.01 17 6 0.00 -0.01 -0.01 -0.00 0.03 -0.00 -0.01 -0.03 -0.03 18 6 0.09 -0.03 -0.03 0.01 0.01 0.01 0.02 0.02 0.02 19 6 -0.03 -0.00 -0.01 -0.06 -0.02 -0.02 -0.05 -0.00 -0.01 20 6 0.00 0.06 0.07 0.00 0.00 0.00 0.00 -0.02 -0.02 21 6 0.03 -0.01 -0.01 0.06 -0.02 -0.02 0.05 -0.00 0.00 22 6 -0.09 -0.01 -0.03 -0.02 0.01 0.01 -0.03 0.01 0.01 23 1 0.35 0.11 0.18 -0.04 0.02 -0.01 0.06 0.04 0.05 24 1 0.16 -0.07 -0.06 -0.15 0.07 0.07 -0.08 0.06 0.06 25 1 -0.01 -0.16 -0.20 0.01 0.10 0.12 0.01 0.12 0.15 26 1 -0.18 -0.05 -0.07 0.18 0.06 0.09 0.14 0.05 0.08 27 1 -0.34 0.16 0.16 0.06 -0.00 -0.01 0.01 0.02 0.03 28 1 0.03 0.02 -0.00 0.32 0.31 -0.01 0.08 0.05 0.00 29 1 -0.03 0.02 0.00 -0.32 0.31 0.01 0.08 -0.05 0.00 30 6 -0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 0.03 -0.03 31 6 -0.09 -0.03 0.03 -0.01 0.01 -0.01 0.02 -0.02 0.02 32 6 0.03 -0.00 0.01 0.06 -0.02 0.02 -0.05 0.00 -0.01 33 6 -0.00 0.06 -0.07 -0.00 0.00 -0.00 0.00 0.02 -0.02 34 6 -0.03 -0.01 0.01 -0.06 -0.02 0.02 0.05 0.00 0.00 35 6 0.09 -0.01 0.03 0.02 0.01 -0.01 -0.03 -0.01 0.01 36 1 -0.35 0.11 -0.18 0.04 0.02 0.01 0.06 -0.04 0.05 37 1 -0.16 -0.07 0.06 0.15 0.07 -0.07 -0.08 -0.06 0.06 38 1 0.01 -0.16 0.20 -0.01 0.10 -0.12 0.01 -0.12 0.15 39 1 0.18 -0.05 0.07 -0.18 0.06 -0.09 0.14 -0.05 0.08 40 1 0.33 0.16 -0.16 -0.06 -0.00 0.01 0.01 -0.02 0.03 41 8 0.00 -0.00 -0.00 0.02 -0.01 -0.04 -0.01 0.00 0.01 42 1 -0.00 0.00 0.00 -0.07 0.12 0.04 0.23 -0.30 -0.12 43 1 -0.00 0.00 0.00 -0.01 0.11 0.00 0.03 -0.33 0.07 44 1 -0.00 0.00 -0.00 -0.05 0.08 -0.04 0.13 -0.26 0.12 91 92 93 A A A Frequencies -- 1488.9004 1489.0755 1496.5042 Red. masses -- 1.2366 1.7402 2.2989 Frc consts -- 1.6151 2.2734 3.0334 IR Inten -- 13.9869 4.0950 12.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.01 0.02 -0.05 0.01 0.01 -0.02 0.00 2 8 0.01 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 -0.01 0.04 -0.01 -0.01 0.04 -0.01 -0.01 0.02 -0.01 4 6 0.01 -0.01 -0.00 -0.00 -0.03 -0.00 0.04 -0.03 -0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.05 -0.01 6 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.01 0.00 7 6 0.00 0.00 0.00 0.01 0.01 -0.00 0.02 -0.01 -0.00 8 6 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 0.05 0.01 9 6 -0.01 -0.02 0.00 -0.01 0.03 -0.00 -0.04 -0.03 0.00 10 6 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.01 11 8 -0.01 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 12 6 -0.03 -0.07 -0.01 0.02 0.04 0.01 -0.01 -0.02 -0.00 13 1 0.26 0.37 -0.16 -0.16 -0.21 0.09 0.06 0.09 -0.04 14 1 0.03 0.36 0.09 -0.02 -0.22 -0.06 0.01 0.09 0.02 15 1 0.13 0.32 0.16 -0.08 -0.18 -0.09 0.03 0.08 0.04 16 8 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.01 0.02 -0.01 -0.05 -0.06 -0.01 -0.08 -0.08 18 6 -0.01 -0.01 -0.01 0.05 0.02 0.02 0.07 0.02 0.03 19 6 0.02 -0.00 0.00 -0.08 0.00 -0.01 -0.10 0.01 -0.00 20 6 0.00 0.01 0.01 -0.00 -0.03 -0.04 -0.00 -0.05 -0.06 21 6 -0.02 0.00 0.00 0.08 -0.01 -0.00 0.10 -0.01 0.00 22 6 0.01 -0.01 -0.01 -0.04 0.02 0.02 -0.06 0.03 0.03 23 1 -0.02 -0.02 -0.03 0.06 0.06 0.08 0.08 0.08 0.11 24 1 0.05 -0.03 -0.03 -0.16 0.10 0.11 -0.21 0.14 0.15 25 1 -0.00 -0.06 -0.07 0.01 0.20 0.24 0.01 0.27 0.33 26 1 -0.05 -0.02 -0.04 0.17 0.08 0.12 0.22 0.11 0.15 27 1 0.01 -0.02 -0.02 -0.04 0.06 0.07 -0.08 0.09 0.11 28 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.05 0.01 29 1 0.01 -0.00 0.00 -0.01 0.00 0.01 0.04 -0.05 -0.01 30 6 -0.00 0.01 -0.01 -0.01 0.05 -0.06 0.01 -0.08 0.08 31 6 0.01 -0.00 0.00 0.05 -0.02 0.03 -0.07 0.02 -0.03 32 6 -0.01 0.00 -0.00 -0.08 -0.00 -0.01 0.10 0.01 0.00 33 6 -0.00 0.00 -0.01 -0.00 0.03 -0.04 0.00 -0.05 0.06 34 6 0.01 0.00 -0.00 0.08 0.01 -0.00 -0.10 -0.01 -0.00 35 6 -0.01 -0.00 0.00 -0.05 -0.02 0.02 0.06 0.03 -0.03 36 1 0.01 -0.01 0.01 0.06 -0.06 0.08 -0.08 0.08 -0.11 37 1 -0.02 -0.02 0.02 -0.17 -0.11 0.11 0.21 0.14 -0.15 38 1 0.00 -0.03 0.03 0.01 -0.21 0.25 -0.01 0.27 -0.33 39 1 0.03 -0.01 0.02 0.18 -0.08 0.12 -0.22 0.11 -0.15 40 1 -0.01 -0.01 0.01 -0.05 -0.07 0.07 0.08 0.09 -0.11 41 8 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 42 1 -0.23 0.34 0.15 -0.21 0.28 0.12 -0.06 0.09 0.04 43 1 -0.03 0.33 -0.08 -0.02 0.28 -0.08 -0.01 0.09 -0.02 44 1 -0.12 0.29 -0.15 -0.10 0.24 -0.12 -0.03 0.08 -0.04 94 95 96 A A A Frequencies -- 1506.7183 1511.5445 1512.8449 Red. masses -- 2.5226 1.0487 1.0690 Frc consts -- 3.3741 1.4117 1.4415 IR Inten -- 30.0592 0.0522 6.4645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.03 0.01 0.02 -0.04 -0.01 -0.02 2 8 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 3 6 0.00 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 4 6 -0.05 -0.13 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 5 6 0.13 0.06 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.00 6 6 -0.08 0.08 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 7 6 -0.08 -0.08 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 8 6 0.13 -0.06 -0.01 0.00 -0.00 -0.00 -0.02 0.01 0.00 9 6 -0.05 0.13 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 10 6 0.00 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 11 8 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 12 6 -0.00 0.02 0.00 -0.03 0.02 -0.02 -0.04 0.01 -0.01 13 1 0.01 -0.17 0.12 0.43 -0.17 0.24 0.39 -0.21 0.25 14 1 -0.01 -0.02 -0.03 0.02 0.21 0.29 0.01 0.25 0.18 15 1 0.04 -0.15 -0.12 0.02 -0.26 -0.19 0.13 -0.25 -0.22 16 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 -0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.05 0.02 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 19 6 0.01 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.03 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.04 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.02 -0.03 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.12 0.02 0.02 0.00 -0.00 0.00 -0.02 -0.00 -0.00 24 1 0.18 -0.08 -0.07 -0.00 0.00 0.00 -0.02 0.01 0.01 25 1 0.03 -0.07 -0.08 0.00 0.00 0.00 -0.00 0.01 0.01 26 1 0.09 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 27 1 0.16 -0.08 -0.07 -0.00 0.00 0.00 -0.02 0.01 0.01 28 1 0.43 0.21 -0.01 0.00 0.00 0.00 -0.05 -0.02 0.00 29 1 0.43 -0.21 -0.01 -0.00 0.00 -0.00 -0.05 0.02 0.00 30 6 -0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.05 -0.02 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 32 6 0.01 0.02 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 0.03 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 -0.04 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.02 0.03 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.12 -0.02 0.02 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 37 1 0.18 0.08 -0.07 0.00 0.00 -0.00 -0.02 -0.01 0.01 38 1 0.03 0.07 -0.08 -0.00 0.00 -0.00 -0.00 -0.01 0.01 39 1 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 40 1 0.16 0.08 -0.07 0.00 0.00 -0.00 -0.02 -0.01 0.01 41 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 0.17 0.12 -0.43 -0.17 -0.23 0.40 0.21 0.25 43 1 -0.01 0.02 -0.03 -0.02 0.21 -0.29 0.01 -0.26 0.19 44 1 0.04 0.15 -0.12 -0.02 -0.25 0.19 0.13 0.25 -0.23 97 98 99 A A A Frequencies -- 1521.3343 1526.3272 1545.5421 Red. masses -- 1.0508 1.0478 2.2455 Frc consts -- 1.4330 1.4382 3.1603 IR Inten -- 8.6560 3.4549 0.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.03 0.01 0.03 0.00 -0.00 -0.00 2 8 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 3 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 5 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 8 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 9 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.02 0.01 -0.04 0.02 0.01 -0.03 -0.00 -0.00 0.00 13 1 0.18 0.12 -0.03 0.07 0.16 -0.09 -0.00 -0.00 0.00 14 1 0.01 -0.19 0.46 0.00 -0.25 0.40 -0.00 0.00 -0.01 15 1 -0.44 -0.05 0.12 -0.46 0.01 0.17 0.01 -0.00 -0.00 16 8 -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 -0.10 0.01 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.05 -0.05 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.04 0.06 20 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.01 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.05 -0.06 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.04 0.05 23 1 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.31 -0.05 -0.11 24 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.30 0.11 0.10 25 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.00 26 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.31 -0.07 -0.11 27 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.29 0.09 0.09 28 1 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 29 1 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 30 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.10 0.01 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.05 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.04 -0.06 33 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 0.01 0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.05 0.06 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 36 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.31 -0.05 0.11 37 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.30 0.11 -0.10 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.09 0.01 0.00 39 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.31 -0.07 0.11 40 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.29 0.09 -0.09 41 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.18 -0.12 -0.03 -0.07 0.16 0.09 0.00 -0.00 -0.00 43 1 0.01 0.19 0.46 -0.00 -0.25 -0.40 0.00 0.00 0.01 44 1 -0.43 0.05 0.12 0.46 0.01 -0.17 -0.01 -0.00 0.00 100 101 102 A A A Frequencies -- 1550.8151 1599.2454 1636.2733 Red. masses -- 2.5467 5.8884 5.6532 Frc consts -- 3.6087 8.8732 8.9178 IR Inten -- 7.3421 5.5247 0.4908 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 -0.01 -0.00 0.00 0.03 -0.01 -0.01 -0.00 -0.01 4 6 0.03 0.05 -0.00 -0.04 -0.19 0.00 0.11 0.02 -0.01 5 6 -0.09 -0.03 0.00 -0.07 0.30 -0.00 -0.09 0.02 -0.01 6 6 0.03 -0.01 -0.00 0.13 -0.22 -0.00 0.13 -0.04 -0.00 7 6 0.03 0.01 -0.00 0.13 0.22 -0.00 -0.13 -0.04 0.00 8 6 -0.09 0.03 0.00 -0.07 -0.30 -0.00 0.09 0.02 0.01 9 6 0.03 -0.05 -0.00 -0.04 0.19 0.00 -0.11 0.02 0.01 10 6 -0.00 0.01 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.01 11 8 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 1 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 14 1 0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 16 8 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.12 -0.01 -0.00 0.02 0.01 -0.02 -0.02 -0.12 -0.13 18 6 -0.04 0.05 0.05 -0.04 0.02 0.02 -0.07 0.08 0.09 19 6 -0.09 -0.04 -0.06 -0.00 -0.03 -0.04 -0.04 -0.08 -0.11 20 6 0.07 -0.01 -0.00 0.01 0.06 0.08 0.01 0.16 0.19 21 6 -0.08 0.05 0.06 -0.02 -0.03 -0.03 0.04 -0.09 -0.11 22 6 -0.05 -0.04 -0.05 0.05 0.01 0.02 0.07 0.07 0.09 23 1 0.30 0.05 0.11 -0.09 -0.02 -0.06 -0.21 -0.00 -0.04 24 1 0.29 -0.10 -0.09 -0.01 -0.04 -0.04 -0.16 -0.01 -0.03 25 1 0.09 0.01 0.02 0.00 -0.12 -0.15 -0.01 -0.22 -0.27 26 1 0.31 0.07 0.12 0.04 -0.03 -0.03 0.15 -0.04 -0.03 27 1 0.27 -0.08 -0.07 0.11 -0.03 -0.06 0.20 -0.03 -0.02 28 1 -0.11 -0.06 0.01 -0.44 -0.08 0.01 0.12 0.11 0.01 29 1 -0.11 0.06 0.01 -0.44 0.08 0.01 -0.12 0.11 -0.01 30 6 0.12 0.01 -0.00 0.02 -0.01 -0.02 0.02 -0.12 0.13 31 6 -0.04 -0.05 0.05 -0.04 -0.02 0.02 0.07 0.08 -0.09 32 6 -0.09 0.04 -0.06 -0.00 0.03 -0.04 0.04 -0.08 0.11 33 6 0.07 0.01 -0.00 0.01 -0.06 0.08 -0.01 0.16 -0.19 34 6 -0.08 -0.05 0.06 -0.02 0.03 -0.03 -0.04 -0.09 0.11 35 6 -0.05 0.04 -0.05 0.05 -0.01 0.02 -0.07 0.07 -0.09 36 1 0.30 -0.05 0.11 -0.09 0.02 -0.06 0.21 -0.00 0.04 37 1 0.29 0.10 -0.09 -0.01 0.04 -0.04 0.16 -0.01 0.03 38 1 0.09 -0.01 0.02 0.00 0.12 -0.15 0.01 -0.22 0.27 39 1 0.31 -0.07 0.12 0.04 0.03 -0.03 -0.15 -0.04 0.03 40 1 0.27 0.08 -0.07 0.11 0.03 -0.06 -0.20 -0.03 0.02 41 8 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 42 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 103 104 105 A A A Frequencies -- 1639.2172 1639.3244 1662.9892 Red. masses -- 5.6743 6.3909 5.5176 Frc consts -- 8.9833 10.1191 8.9904 IR Inten -- 1.4982 0.2123 0.1891 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 -0.01 0.00 0.01 0.02 0.02 0.00 0.00 -0.00 4 6 -0.00 0.05 -0.00 -0.21 -0.07 0.01 0.01 0.00 -0.00 5 6 0.02 -0.10 0.01 0.19 0.03 -0.01 0.02 0.00 -0.00 6 6 -0.05 0.07 -0.00 -0.32 0.07 0.01 0.02 -0.00 0.00 7 6 -0.01 -0.06 -0.00 0.33 0.08 -0.01 -0.02 -0.00 -0.00 8 6 0.00 0.10 0.01 -0.19 0.02 0.01 -0.02 0.00 0.00 9 6 0.02 -0.06 -0.00 0.21 -0.06 -0.01 -0.01 0.00 0.00 10 6 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.00 0.00 0.00 11 8 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 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 16 8 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 17 6 -0.00 -0.14 -0.15 0.04 -0.06 -0.06 0.14 -0.01 0.00 18 6 -0.07 0.09 0.10 -0.03 0.03 0.04 -0.19 0.05 0.04 19 6 -0.05 -0.09 -0.11 -0.02 -0.04 -0.05 0.19 0.02 0.04 20 6 0.01 0.17 0.20 0.01 0.07 0.08 -0.10 0.01 -0.00 21 6 0.05 -0.10 -0.11 0.01 -0.04 -0.04 0.19 -0.05 -0.03 22 6 0.07 0.08 0.10 0.03 0.03 0.04 -0.20 -0.02 -0.05 23 1 -0.21 -0.00 -0.02 -0.07 -0.00 -0.00 0.21 0.10 0.15 24 1 -0.17 -0.01 -0.03 -0.06 -0.01 -0.02 -0.17 0.12 0.12 25 1 -0.01 -0.23 -0.28 -0.00 -0.09 -0.11 -0.11 0.01 0.00 26 1 0.17 -0.04 -0.03 0.07 -0.02 -0.01 -0.18 -0.09 -0.13 27 1 0.22 -0.04 -0.02 0.10 -0.02 -0.02 0.19 -0.13 -0.13 28 1 0.08 -0.01 0.01 -0.32 -0.30 0.01 0.01 0.01 0.00 29 1 0.12 -0.02 0.01 0.31 -0.30 -0.01 -0.01 0.01 -0.01 30 6 -0.01 0.13 -0.14 -0.04 -0.07 0.08 -0.15 -0.01 -0.00 31 6 -0.07 -0.09 0.09 0.04 0.05 -0.05 0.21 0.05 -0.04 32 6 -0.05 0.09 -0.11 0.03 -0.05 0.06 -0.20 0.02 -0.05 33 6 0.01 -0.16 0.19 -0.01 0.09 -0.10 0.10 0.01 0.00 34 6 0.05 0.09 -0.11 -0.02 -0.05 0.06 -0.20 -0.05 0.04 35 6 0.07 -0.07 0.10 -0.04 0.04 -0.05 0.22 -0.02 0.05 36 1 -0.20 0.00 -0.02 0.10 -0.00 0.00 -0.23 0.11 -0.16 37 1 -0.17 0.01 -0.03 0.09 -0.01 0.02 0.18 0.13 -0.13 38 1 -0.01 0.22 -0.27 0.00 -0.12 0.15 0.12 0.01 -0.00 39 1 0.16 0.04 -0.03 -0.09 -0.02 0.01 0.19 -0.10 0.14 40 1 0.20 0.04 -0.02 -0.13 -0.02 0.02 -0.21 -0.14 0.15 41 8 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 42 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 43 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 106 107 108 A A A Frequencies -- 1663.2061 1824.7944 1826.0373 Red. masses -- 5.5444 12.0140 12.1020 Frc consts -- 9.0365 23.5703 23.7753 IR Inten -- 7.5358 6.2219 402.6914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 2 8 0.00 0.00 -0.00 -0.02 -0.00 0.03 0.02 0.00 -0.03 3 6 0.00 -0.00 0.00 0.34 -0.15 -0.39 -0.36 0.16 0.43 4 6 -0.00 0.00 -0.00 -0.05 0.04 0.02 0.04 -0.03 -0.02 5 6 0.03 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.01 0.00 6 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 8 6 0.03 0.00 -0.00 -0.02 -0.01 0.00 -0.02 0.01 0.00 9 6 -0.00 -0.00 -0.00 0.05 0.04 -0.02 0.04 0.02 -0.02 10 6 0.00 0.00 0.00 -0.36 -0.16 0.42 -0.34 -0.15 0.40 11 8 0.00 -0.00 -0.00 0.02 -0.00 -0.03 0.02 -0.00 -0.03 12 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 13 1 -0.00 0.00 -0.00 0.09 0.13 -0.04 0.07 0.12 -0.04 14 1 -0.00 0.00 -0.00 -0.01 0.09 0.06 -0.01 0.09 0.04 15 1 0.00 0.00 0.00 0.01 0.07 0.07 0.02 0.07 0.07 16 8 0.00 -0.00 -0.00 0.23 0.09 -0.28 0.21 0.09 -0.27 17 6 -0.16 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.21 -0.05 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 -0.20 -0.02 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.10 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.20 0.05 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.22 0.02 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 23 1 -0.23 -0.11 -0.16 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 24 1 0.18 -0.12 -0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 0.12 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.19 0.10 0.14 0.00 0.00 0.00 0.00 -0.00 0.00 27 1 -0.21 0.14 0.15 -0.01 0.00 0.00 -0.00 -0.00 0.00 28 1 0.01 0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 29 1 0.01 -0.01 -0.01 0.02 -0.02 -0.00 -0.01 0.01 -0.00 30 6 -0.14 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.19 0.05 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 6 -0.19 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 6 0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 -0.18 -0.04 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 0.20 -0.02 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.21 0.10 -0.15 0.01 -0.00 0.01 -0.01 0.00 -0.00 37 1 0.16 0.12 -0.12 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.11 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.18 -0.09 0.13 -0.00 0.00 -0.00 0.00 0.00 0.00 40 1 -0.19 -0.13 0.13 0.01 0.00 -0.00 -0.00 0.00 0.00 41 8 0.00 0.00 -0.00 -0.21 0.09 0.26 0.23 -0.09 -0.28 42 1 -0.00 -0.00 -0.00 -0.09 0.12 0.04 0.08 -0.13 -0.04 43 1 -0.00 -0.00 -0.00 0.01 0.09 -0.05 -0.01 -0.09 0.04 44 1 0.00 -0.00 0.00 -0.01 0.07 -0.06 0.02 -0.08 0.07 109 110 111 A A A Frequencies -- 3074.8990 3075.9478 3149.7129 Red. masses -- 1.0293 1.0294 1.1074 Frc consts -- 5.7338 5.7385 6.4728 IR Inten -- 7.5801 53.9561 32.2821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.02 -0.02 -0.01 -0.06 -0.02 -0.03 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 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.01 -0.02 0.01 -0.02 -0.03 0.01 -0.05 0.02 -0.03 13 1 -0.08 0.15 0.26 -0.09 0.16 0.28 -0.01 0.01 0.01 14 1 0.41 -0.05 -0.01 0.45 -0.06 -0.02 0.48 -0.06 -0.03 15 1 -0.14 0.21 -0.35 -0.15 0.23 -0.38 0.14 -0.22 0.39 16 8 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 6 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 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 41 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.09 -0.16 0.28 0.08 0.15 -0.26 -0.02 -0.01 0.01 43 1 0.45 0.06 -0.01 -0.42 -0.05 0.01 0.52 0.06 -0.03 44 1 -0.16 -0.23 -0.39 0.14 0.21 0.35 0.16 0.24 0.42 112 113 114 A A A Frequencies -- 3151.4242 3180.4138 3180.4539 Red. masses -- 1.1074 1.0847 1.0847 Frc consts -- 6.4800 6.4645 6.4646 IR Inten -- 4.2154 7.6608 0.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 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 -0.00 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 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.06 0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 14 1 0.51 -0.06 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.16 -0.25 0.42 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 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 0.01 0.01 0.01 0.01 0.01 0.01 19 6 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.01 -0.02 -0.02 20 6 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.03 0.00 -0.00 21 6 0.00 0.00 0.00 0.02 0.02 0.02 0.02 0.02 0.02 22 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 23 1 -0.00 -0.00 0.00 -0.11 0.14 0.16 -0.13 0.17 0.19 24 1 -0.00 -0.00 -0.00 -0.18 -0.18 -0.24 -0.22 -0.22 -0.29 25 1 0.00 -0.00 0.00 0.32 -0.02 0.01 0.39 -0.03 0.01 26 1 -0.00 0.00 0.00 -0.14 0.18 0.20 -0.17 0.21 0.24 27 1 -0.00 -0.00 -0.00 -0.09 -0.09 -0.12 -0.11 -0.11 -0.15 28 1 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.00 29 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 32 6 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.02 33 6 0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.03 0.00 0.00 34 6 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.02 0.02 -0.02 35 6 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 36 1 0.00 0.00 -0.00 -0.13 -0.17 0.19 0.11 0.14 -0.16 37 1 0.00 -0.00 0.00 -0.22 0.22 -0.29 0.18 -0.18 0.24 38 1 -0.00 -0.00 -0.00 0.39 0.03 0.01 -0.33 -0.02 -0.01 39 1 0.00 0.00 -0.00 -0.17 -0.21 0.24 0.14 0.17 -0.20 40 1 0.00 -0.00 0.00 -0.11 0.11 -0.15 0.09 -0.09 0.12 41 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 1 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 43 1 -0.47 -0.06 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 44 1 -0.15 -0.23 -0.39 0.00 0.00 0.00 -0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3183.2708 3183.4869 3186.3294 Red. masses -- 1.1073 1.1073 1.0873 Frc consts -- 6.6108 6.6118 6.5040 IR Inten -- 6.3310 21.7141 0.8083 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.07 0.02 0.01 -0.04 -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 -0.01 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.02 0.01 0.04 0.03 -0.02 -0.07 -0.00 0.00 0.00 13 1 0.12 -0.21 -0.38 -0.21 0.36 0.64 0.00 -0.01 -0.01 14 1 0.16 -0.02 0.00 -0.28 0.03 -0.00 0.00 -0.00 -0.00 15 1 -0.06 0.08 -0.12 0.09 -0.13 0.20 -0.00 0.00 -0.00 16 8 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 -0.02 -0.02 -0.02 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 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 0.01 0.01 0.02 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.17 0.21 0.24 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.16 -0.16 -0.21 25 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.00 0.00 26 1 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.17 -0.22 -0.24 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.19 0.18 0.25 28 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.08 0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.08 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 32 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.02 33 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.17 -0.21 0.24 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.16 0.16 -0.21 38 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 39 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.17 0.22 -0.24 40 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.19 -0.18 0.25 41 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.21 -0.36 0.64 -0.12 -0.21 0.38 0.00 0.00 -0.01 43 1 -0.28 -0.03 -0.00 -0.17 -0.02 -0.00 0.00 0.00 -0.00 44 1 0.09 0.13 0.21 0.05 0.08 0.12 -0.00 -0.00 -0.00 118 119 120 A A A Frequencies -- 3186.4251 3194.1753 3195.2391 Red. masses -- 1.0873 1.0889 1.0910 Frc consts -- 6.5045 6.5460 6.5628 IR Inten -- 0.9442 33.2056 1.2311 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 0.02 0.04 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 0.02 -0.04 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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 8 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 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 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 -0.02 -0.02 -0.02 0.01 0.01 0.02 0.02 0.02 0.02 19 6 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.03 -0.00 0.00 0.04 -0.00 0.00 21 6 0.01 0.01 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 22 6 0.01 -0.02 -0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.02 23 1 -0.17 0.21 0.24 -0.13 0.16 0.18 -0.19 0.23 0.27 24 1 -0.16 -0.16 -0.21 0.01 0.01 0.01 0.05 0.04 0.06 25 1 -0.05 0.01 -0.00 -0.30 0.02 -0.01 -0.42 0.03 -0.01 26 1 0.17 -0.22 -0.25 0.04 -0.04 -0.05 -0.00 0.01 0.01 27 1 0.19 0.18 0.25 -0.13 -0.13 -0.18 -0.20 -0.20 -0.26 28 1 0.01 -0.02 -0.00 -0.25 0.45 -0.00 -0.02 0.04 0.00 29 1 -0.01 -0.02 0.00 -0.25 -0.44 -0.00 0.02 0.04 -0.00 30 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.02 -0.02 0.02 0.01 -0.01 0.02 -0.02 0.02 -0.02 32 6 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 -0.00 -0.00 0.00 0.03 0.00 0.00 -0.04 -0.00 -0.00 34 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 35 6 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.02 -0.02 0.02 36 1 0.17 0.21 -0.24 -0.13 -0.16 0.18 0.19 0.23 -0.27 37 1 0.16 -0.16 0.21 0.01 -0.01 0.01 -0.05 0.04 -0.06 38 1 0.06 0.01 0.00 -0.30 -0.02 -0.01 0.42 0.03 0.01 39 1 -0.18 -0.22 0.25 0.04 0.04 -0.05 0.00 0.01 -0.01 40 1 -0.19 0.18 -0.25 -0.13 0.13 -0.18 0.20 -0.20 0.27 41 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 42 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3196.1822 3201.7114 3201.9174 Red. masses -- 1.0895 1.0945 1.0943 Frc consts -- 6.5575 6.6106 6.6100 IR Inten -- 6.9310 20.9305 40.4402 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 0.02 0.04 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 7 6 0.02 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 8 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 -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 -0.01 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 19 6 -0.00 0.01 0.01 0.02 -0.02 -0.02 0.01 -0.02 -0.02 20 6 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.01 0.00 0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 22 6 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.02 23 1 0.14 -0.18 -0.20 -0.15 0.18 0.21 -0.15 0.18 0.20 24 1 -0.06 -0.06 -0.08 0.20 0.19 0.26 0.19 0.19 0.25 25 1 0.30 -0.02 0.01 0.05 -0.01 -0.00 0.07 -0.01 -0.00 26 1 0.04 -0.05 -0.06 -0.16 0.20 0.23 -0.16 0.19 0.22 27 1 0.14 0.14 0.19 0.19 0.18 0.25 0.20 0.19 0.26 28 1 -0.23 0.41 -0.00 0.03 -0.05 -0.00 -0.05 0.09 -0.00 29 1 -0.23 -0.41 -0.00 -0.03 -0.05 0.00 -0.05 -0.09 -0.00 30 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.01 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.02 32 6 -0.00 -0.01 0.01 -0.02 -0.02 0.02 0.01 0.02 -0.02 33 6 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 34 6 0.01 -0.00 0.01 0.02 -0.02 0.02 -0.02 0.02 -0.02 35 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 0.01 0.02 -0.02 36 1 0.14 0.18 -0.20 0.15 0.18 -0.21 -0.15 -0.18 0.21 37 1 -0.06 0.06 -0.08 -0.20 0.19 -0.26 0.19 -0.19 0.25 38 1 0.30 0.02 0.01 -0.06 -0.01 0.00 0.07 0.01 -0.00 39 1 0.04 0.05 -0.06 0.16 0.20 -0.23 -0.16 -0.19 0.22 40 1 0.14 -0.14 0.18 -0.19 0.18 -0.25 0.20 -0.19 0.26 41 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3210.3514 3210.6921 3211.7205 Red. masses -- 1.0969 1.0981 1.0957 Frc consts -- 6.6607 6.6694 6.6590 IR Inten -- 1.1189 50.0140 12.3233 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 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.00 7 6 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.03 -0.04 0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 8 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 8 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 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 19 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.01 -0.01 20 6 0.03 -0.00 0.00 -0.04 0.00 -0.00 0.02 -0.00 0.00 21 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.01 22 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 23 1 0.07 -0.09 -0.10 -0.08 0.10 0.12 0.05 -0.06 -0.06 24 1 -0.14 -0.14 -0.19 0.17 0.17 0.22 -0.09 -0.09 -0.12 25 1 -0.36 0.03 -0.01 0.43 -0.03 0.01 -0.23 0.02 -0.01 26 1 -0.13 0.17 0.19 0.17 -0.21 -0.24 -0.10 0.13 0.14 27 1 0.07 0.07 0.09 -0.12 -0.11 -0.15 0.10 0.09 0.13 28 1 0.20 -0.35 0.00 0.01 -0.01 0.00 -0.28 0.49 -0.00 29 1 -0.20 -0.35 -0.00 0.01 0.02 0.00 0.29 0.49 0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 32 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.01 33 6 -0.03 -0.00 -0.00 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 34 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 35 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 36 1 -0.07 -0.09 0.10 -0.08 -0.10 0.12 -0.05 -0.05 0.06 37 1 0.14 -0.14 0.19 0.16 -0.16 0.22 0.09 -0.09 0.12 38 1 0.37 0.03 0.01 0.42 0.03 0.01 0.23 0.02 0.01 39 1 0.13 0.17 -0.19 0.17 0.21 -0.24 0.10 0.13 -0.14 40 1 -0.07 0.07 -0.09 -0.12 0.11 -0.15 -0.10 0.09 -0.13 41 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 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 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Molecular mass: 346.12051 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4910.774414 13235.017080 16780.350459 X 0.999995 0.000002 0.003143 Y -0.000002 1.000000 0.000001 Z -0.003143 -0.000001 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01764 0.00654 0.00516 Rotational constants (GHZ): 0.36751 0.13636 0.10755 Zero-point vibrational energy 913390.2 (Joules/Mol) 218.30549 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.97 51.33 56.72 74.70 76.85 (Kelvin) 84.78 106.82 132.65 144.90 171.35 188.55 193.40 213.99 218.81 304.78 306.07 324.50 356.86 367.40 367.81 385.23 449.41 501.49 545.30 562.44 602.42 602.71 606.86 652.39 766.30 776.74 811.83 847.29 911.70 914.18 920.76 941.70 1015.58 1028.14 1032.92 1045.19 1056.84 1113.24 1121.11 1134.01 1153.50 1172.81 1239.29 1241.05 1242.95 1264.03 1265.33 1342.07 1346.85 1396.71 1396.79 1402.89 1421.22 1433.67 1434.58 1447.08 1464.12 1464.43 1516.09 1523.21 1570.09 1582.85 1601.32 1603.60 1661.24 1702.46 1702.66 1709.99 1717.57 1717.57 1751.04 1751.40 1756.11 1757.10 1823.50 1848.22 1864.57 1908.27 1923.61 1924.15 1930.92 1967.85 1969.68 2052.69 2136.34 2142.20 2142.45 2153.14 2167.83 2174.78 2176.65 2188.86 2196.04 2223.69 2231.28 2300.96 2354.23 2358.47 2358.62 2392.67 2392.98 2625.47 2627.26 4424.09 4425.60 4531.73 4534.20 4575.91 4575.96 4580.02 4580.33 4584.42 4584.55 4595.71 4597.24 4598.59 4606.55 4606.85 4618.98 4619.47 4620.95 Zero-point correction= 0.347892 (Hartree/Particle) Thermal correction to Energy= 0.370915 Thermal correction to Enthalpy= 0.371860 Thermal correction to Gibbs Free Energy= 0.293785 Sum of electronic and zero-point Energies= -1149.747813 Sum of electronic and thermal Energies= -1149.724789 Sum of electronic and thermal Enthalpies= -1149.723845 Sum of electronic and thermal Free Energies= -1149.801919 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 232.753 86.525 164.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.419 Rotational 0.889 2.981 35.343 Vibrational 230.975 80.564 85.559 Vibration 1 0.594 1.982 5.500 Vibration 2 0.594 1.982 5.486 Vibration 3 0.594 1.981 5.288 Vibration 4 0.596 1.977 4.743 Vibration 5 0.596 1.976 4.687 Vibration 6 0.596 1.974 4.493 Vibration 7 0.599 1.966 4.037 Vibration 8 0.602 1.955 3.613 Vibration 9 0.604 1.949 3.441 Vibration 10 0.609 1.933 3.115 Vibration 11 0.612 1.922 2.931 Vibration 12 0.613 1.919 2.882 Vibration 13 0.618 1.904 2.688 Vibration 14 0.619 1.900 2.646 Vibration 15 0.643 1.823 2.028 Vibration 16 0.644 1.822 2.020 Vibration 17 0.650 1.802 1.914 Vibration 18 0.662 1.766 1.745 Vibration 19 0.666 1.754 1.693 Vibration 20 0.666 1.753 1.691 Vibration 21 0.673 1.732 1.611 Vibration 22 0.701 1.650 1.350 Vibration 23 0.726 1.578 1.173 Vibration 24 0.749 1.515 1.043 Vibration 25 0.759 1.490 0.997 Vibration 26 0.782 1.430 0.896 Vibration 27 0.782 1.429 0.896 Vibration 28 0.784 1.423 0.886 Vibration 29 0.812 1.353 0.785 Vibration 30 0.888 1.178 0.581 Vibration 31 0.895 1.162 0.566 Vibration 32 0.920 1.109 0.515 Vibration 33 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.738485-135 -135.131658 -311.152142 Total V=0 0.771590D+25 24.887386 57.305325 Vib (Bot) 0.246810-150 -150.607636 -346.786898 Vib (Bot) 1 0.584296D+01 0.766633 1.765238 Vib (Bot) 2 0.580093D+01 0.763497 1.758018 Vib (Bot) 3 0.524863D+01 0.720046 1.657967 Vib (Bot) 4 0.398103D+01 0.599996 1.381541 Vib (Bot) 5 0.386867D+01 0.587561 1.352910 Vib (Bot) 6 0.350491D+01 0.544677 1.254166 Vib (Bot) 7 0.277615D+01 0.443443 1.021065 Vib (Bot) 8 0.222926D+01 0.348160 0.801668 Vib (Bot) 9 0.203751D+01 0.309101 0.711730 Vib (Bot) 10 0.171633D+01 0.234601 0.540189 Vib (Bot) 11 0.155526D+01 0.191804 0.441644 Vib (Bot) 12 0.151491D+01 0.180386 0.415355 Vib (Bot) 13 0.136380D+01 0.134750 0.310273 Vib (Bot) 14 0.133251D+01 0.124669 0.287062 Vib (Bot) 15 0.936933D+00 -0.028292 -0.065144 Vib (Bot) 16 0.932625D+00 -0.030293 -0.069752 Vib (Bot) 17 0.874972D+00 -0.058006 -0.133564 Vib (Bot) 18 0.787611D+00 -0.103688 -0.238751 Vib (Bot) 19 0.762352D+00 -0.117844 -0.271347 Vib (Bot) 20 0.761391D+00 -0.118392 -0.272608 Vib (Bot) 21 0.722638D+00 -0.141079 -0.324847 Vib (Bot) 22 0.604542D+00 -0.218574 -0.503284 Vib (Bot) 23 0.529821D+00 -0.275871 -0.635216 Vib (Bot) 24 0.477388D+00 -0.321128 -0.739425 Vib (Bot) 25 0.458961D+00 -0.338225 -0.778791 Vib (Bot) 26 0.419778D+00 -0.376980 -0.868030 Vib (Bot) 27 0.419511D+00 -0.377257 -0.868667 Vib (Bot) 28 0.415725D+00 -0.381194 -0.877731 Vib (Bot) 29 0.377143D+00 -0.423494 -0.975131 Vib (Bot) 30 0.299548D+00 -0.523534 -1.205481 Vib (Bot) 31 0.293510D+00 -0.532377 -1.225843 Vib (Bot) 32 0.274310D+00 -0.561758 -1.293495 Vib (Bot) 33 0.256449D+00 -0.590999 -1.360825 Vib (V=0) 0.257874D+10 9.411408 21.670568 Vib (V=0) 1 0.636431D+01 0.803752 1.850706 Vib (V=0) 2 0.632243D+01 0.800884 1.844104 Vib (V=0) 3 0.577239D+01 0.761356 1.753087 Vib (V=0) 4 0.451231D+01 0.654399 1.506809 Vib (V=0) 5 0.440084D+01 0.643536 1.481796 Vib (V=0) 6 0.404040D+01 0.606424 1.396343 Vib (V=0) 7 0.332082D+01 0.521245 1.200211 Vib (V=0) 8 0.278464D+01 0.444769 1.024119 Vib (V=0) 9 0.259797D+01 0.414634 0.954729 Vib (V=0) 10 0.228768D+01 0.359395 0.827538 Vib (V=0) 11 0.213366D+01 0.329125 0.757838 Vib (V=0) 12 0.209529D+01 0.321244 0.739691 Vib (V=0) 13 0.195256D+01 0.290605 0.669143 Vib (V=0) 14 0.192323D+01 0.284030 0.654004 Vib (V=0) 15 0.156200D+01 0.193681 0.445967 Vib (V=0) 16 0.155820D+01 0.192624 0.443532 Vib (V=0) 17 0.150776D+01 0.178332 0.410624 Vib (V=0) 18 0.143292D+01 0.156221 0.359711 Vib (V=0) 19 0.141169D+01 0.149740 0.344788 Vib (V=0) 20 0.141089D+01 0.149493 0.344219 Vib (V=0) 21 0.137875D+01 0.139486 0.321179 Vib (V=0) 22 0.128452D+01 0.108741 0.250385 Vib (V=0) 23 0.122850D+01 0.089375 0.205793 Vib (V=0) 24 0.119130D+01 0.076022 0.175047 Vib (V=0) 25 0.117871D+01 0.071406 0.164419 Vib (V=0) 26 0.115285D+01 0.061773 0.142237 Vib (V=0) 27 0.115268D+01 0.061708 0.142088 Vib (V=0) 28 0.115025D+01 0.060793 0.139981 Vib (V=0) 29 0.112629D+01 0.051650 0.118927 Vib (V=0) 30 0.108286D+01 0.034573 0.079608 Vib (V=0) 31 0.107978D+01 0.033336 0.076760 Vib (V=0) 32 0.107030D+01 0.029507 0.067942 Vib (V=0) 33 0.106193D+01 0.026096 0.060089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.253102D+09 8.403295 19.349302 Rotational 0.118218D+08 7.072683 16.285455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001930 0.000001796 0.000001032 2 8 -0.000000647 0.000005999 -0.000018924 3 6 -0.000006141 0.000022609 0.000025384 4 6 0.000002503 -0.000010894 0.000002654 5 6 0.000012144 -0.000002204 -0.000002061 6 6 -0.000004343 -0.000005418 0.000009143 7 6 0.000003742 -0.000001075 0.000014464 8 6 -0.000016169 0.000001878 -0.000016133 9 6 0.000016062 -0.000000563 -0.000016147 10 6 0.000011425 0.000013999 0.000037227 11 8 -0.000028671 -0.000016371 -0.000030473 12 6 0.000037520 -0.000008665 0.000026405 13 1 -0.000005006 -0.000000313 -0.000005615 14 1 -0.000004063 0.000001375 -0.000001191 15 1 -0.000005165 0.000002952 -0.000006399 16 8 -0.000013329 0.000009592 0.000001540 17 6 -0.000006900 0.000000409 0.000009515 18 6 0.000016111 0.000003995 -0.000008018 19 6 -0.000008412 0.000001909 0.000006483 20 6 0.000000100 0.000003853 0.000007006 21 6 -0.000001245 -0.000002729 -0.000007599 22 6 -0.000000121 -0.000003309 -0.000003944 23 1 0.000001763 -0.000000709 -0.000002752 24 1 -0.000001893 0.000000168 0.000002185 25 1 -0.000001448 -0.000002049 -0.000000791 26 1 0.000001335 0.000000679 -0.000000030 27 1 -0.000000281 0.000000270 0.000000825 28 1 -0.000000181 0.000000912 -0.000000926 29 1 0.000000485 0.000001430 -0.000001424 30 6 -0.000025110 0.000004800 0.000008985 31 6 0.000003080 0.000001340 -0.000000187 32 6 0.000002789 -0.000005437 0.000000447 33 6 0.000007498 -0.000002397 -0.000000486 34 6 -0.000006792 0.000007764 -0.000001126 35 6 0.000007412 -0.000000370 -0.000010648 36 1 -0.000000066 0.000000906 -0.000000070 37 1 0.000001201 -0.000000931 -0.000000586 38 1 0.000000186 0.000000063 -0.000000438 39 1 0.000000331 -0.000000085 0.000000367 40 1 0.000000752 -0.000002809 -0.000000778 41 8 0.000009508 -0.000021347 -0.000015959 42 1 -0.000000118 -0.000000986 -0.000002060 43 1 -0.000000182 0.000000126 0.000000918 44 1 -0.000001595 -0.000000162 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037520 RMS 0.000009673 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032690 RMS 0.000006145 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 --- 0.00280 0.00285 0.00384 0.00571 0.00704 Eigenvalues --- 0.01086 0.01639 0.01653 0.01702 0.01707 Eigenvalues --- 0.01747 0.01748 0.01807 0.01815 0.01929 Eigenvalues --- 0.02000 0.02174 0.02218 0.02246 0.02307 Eigenvalues --- 0.02382 0.02400 0.02489 0.02501 0.02529 Eigenvalues --- 0.02575 0.02584 0.02600 0.02690 0.02713 Eigenvalues --- 0.02759 0.02776 0.02822 0.02825 0.02951 Eigenvalues --- 0.06130 0.07267 0.08602 0.08652 0.08897 Eigenvalues --- 0.08904 0.11061 0.11063 0.11643 0.11678 Eigenvalues --- 0.11812 0.12138 0.12153 0.12511 0.12514 Eigenvalues --- 0.12616 0.13045 0.13050 0.13056 0.13159 Eigenvalues --- 0.15998 0.17800 0.18083 0.18194 0.18213 Eigenvalues --- 0.18669 0.18698 0.18880 0.19012 0.19018 Eigenvalues --- 0.19228 0.19278 0.19302 0.19308 0.19513 Eigenvalues --- 0.19544 0.19676 0.19835 0.20882 0.23750 Eigenvalues --- 0.24024 0.24514 0.24789 0.24797 0.26280 Eigenvalues --- 0.29128 0.29375 0.30860 0.32231 0.33180 Eigenvalues --- 0.33729 0.34318 0.34352 0.34483 0.34545 Eigenvalues --- 0.35315 0.35330 0.35773 0.35791 0.35954 Eigenvalues --- 0.35983 0.36079 0.36095 0.36128 0.36131 Eigenvalues --- 0.36257 0.36260 0.36418 0.36443 0.37359 Eigenvalues --- 0.37375 0.38944 0.41704 0.41959 0.41973 Eigenvalues --- 0.42231 0.44368 0.44526 0.45220 0.45958 Eigenvalues --- 0.46944 0.46946 0.47311 0.47315 0.47551 Eigenvalues --- 0.49155 0.50440 0.51300 0.51322 0.89102 Eigenvalues --- 0.89111 Angle between quadratic step and forces= 67.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029242 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71750 -0.00000 0.00000 -0.00000 -0.00000 2.71750 R2 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R3 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R4 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R5 2.55962 0.00001 0.00000 0.00002 0.00002 2.55964 R6 2.84425 0.00001 0.00000 0.00001 0.00001 2.84427 R7 2.28476 0.00003 0.00000 0.00004 0.00004 2.28479 R8 2.66464 0.00000 0.00000 0.00001 0.00001 2.66464 R9 2.66099 0.00001 0.00000 -0.00001 -0.00001 2.66097 R10 2.64831 0.00001 0.00000 0.00002 0.00002 2.64833 R11 2.81373 -0.00001 0.00000 -0.00003 -0.00003 2.81369 R12 2.62472 0.00000 0.00000 0.00000 0.00000 2.62472 R13 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 R14 2.64830 0.00001 0.00000 0.00003 0.00003 2.64833 R15 2.05248 -0.00000 0.00000 -0.00001 -0.00001 2.05248 R16 2.66464 -0.00000 0.00000 0.00000 0.00000 2.66464 R17 2.81368 0.00000 0.00000 0.00002 0.00002 2.81369 R18 2.84430 -0.00000 0.00000 -0.00003 -0.00003 2.84427 R19 2.55955 0.00003 0.00000 0.00009 0.00009 2.55964 R20 2.28479 0.00002 0.00000 0.00001 0.00001 2.28479 R21 2.71763 -0.00003 0.00000 -0.00013 -0.00013 2.71750 R22 2.06027 0.00000 0.00000 0.00002 0.00002 2.06028 R23 2.06551 0.00000 0.00000 0.00001 0.00001 2.06552 R24 2.06588 0.00001 0.00000 0.00003 0.00003 2.06590 R25 2.65164 -0.00000 0.00000 -0.00001 -0.00001 2.65163 R26 2.65290 0.00000 0.00000 0.00001 0.00001 2.65291 R27 2.63508 0.00001 0.00000 0.00003 0.00003 2.63511 R28 2.05350 0.00000 0.00000 -0.00000 -0.00000 2.05350 R29 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R30 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R31 2.63827 0.00001 0.00000 0.00002 0.00002 2.63830 R32 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R33 2.63390 0.00000 0.00000 -0.00000 -0.00000 2.63390 R34 2.05379 0.00000 0.00000 0.00000 0.00000 2.05380 R35 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R36 2.65161 0.00001 0.00000 0.00002 0.00002 2.65163 R37 2.65288 0.00001 0.00000 0.00003 0.00003 2.65291 R38 2.63510 0.00001 0.00000 0.00001 0.00001 2.63511 R39 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 R40 2.63751 0.00000 0.00000 0.00000 0.00000 2.63752 R41 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R42 2.63828 0.00001 0.00000 0.00002 0.00002 2.63830 R43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R44 2.63391 0.00000 0.00000 -0.00001 -0.00001 2.63390 R45 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R46 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A1 1.84108 0.00000 0.00000 0.00001 0.00001 1.84110 A2 1.92741 -0.00000 0.00000 -0.00000 -0.00000 1.92741 A3 1.92766 -0.00000 0.00000 -0.00001 -0.00001 1.92765 A4 1.93296 -0.00000 0.00000 0.00001 0.00001 1.93297 A5 1.93397 -0.00000 0.00000 -0.00002 -0.00002 1.93395 A6 1.90057 0.00000 0.00000 0.00001 0.00001 1.90058 A7 2.00684 -0.00000 0.00000 -0.00002 -0.00002 2.00682 A8 1.94495 0.00003 0.00000 0.00011 0.00011 1.94506 A9 2.16015 -0.00001 0.00000 -0.00003 -0.00003 2.16012 A10 2.17802 -0.00001 0.00000 -0.00008 -0.00008 2.17794 A11 2.08155 -0.00001 0.00000 -0.00001 -0.00001 2.08154 A12 2.09384 0.00002 0.00000 0.00003 0.00003 2.09387 A13 2.10685 -0.00001 0.00000 -0.00002 -0.00002 2.10683 A14 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 A15 2.14793 -0.00001 0.00000 -0.00006 -0.00006 2.14787 A16 2.07713 0.00001 0.00000 0.00006 0.00006 2.07718 A17 2.11867 0.00000 0.00000 0.00001 0.00001 2.11868 A18 2.07490 -0.00000 0.00000 -0.00002 -0.00002 2.07487 A19 2.08955 0.00000 0.00000 0.00001 0.00001 2.08957 A20 2.11870 -0.00001 0.00000 -0.00002 -0.00002 2.11868 A21 2.08955 0.00000 0.00000 0.00001 0.00001 2.08957 A22 2.07486 0.00000 0.00000 0.00001 0.00001 2.07487 A23 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 A24 2.07724 -0.00001 0.00000 -0.00006 -0.00006 2.07718 A25 2.14782 0.00000 0.00000 0.00006 0.00006 2.14787 A26 2.10681 0.00000 0.00000 0.00002 0.00002 2.10683 A27 2.09377 0.00003 0.00000 0.00010 0.00010 2.09387 A28 2.08166 -0.00003 0.00000 -0.00012 -0.00012 2.08154 A29 1.94509 -0.00001 0.00000 -0.00003 -0.00003 1.94506 A30 2.17788 0.00001 0.00000 0.00006 0.00006 2.17794 A31 2.16015 -0.00000 0.00000 -0.00003 -0.00003 2.16012 A32 2.00679 0.00000 0.00000 0.00003 0.00003 2.00682 A33 1.84103 0.00001 0.00000 0.00007 0.00007 1.84110 A34 1.92736 0.00000 0.00000 0.00005 0.00005 1.92741 A35 1.92759 0.00001 0.00000 0.00007 0.00007 1.92765 A36 1.93301 -0.00000 0.00000 -0.00004 -0.00004 1.93297 A37 1.93403 -0.00001 0.00000 -0.00008 -0.00008 1.93395 A38 1.90064 -0.00001 0.00000 -0.00006 -0.00006 1.90058 A39 2.09973 -0.00001 0.00000 -0.00004 -0.00004 2.09969 A40 2.11307 -0.00000 0.00000 0.00000 0.00000 2.11308 A41 2.06920 0.00001 0.00000 0.00003 0.00003 2.06923 A42 2.10723 -0.00000 0.00000 -0.00002 -0.00002 2.10721 A43 2.08307 0.00000 0.00000 0.00002 0.00002 2.08309 A44 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A45 2.09763 -0.00000 0.00000 -0.00001 -0.00001 2.09762 A46 2.08879 -0.00000 0.00000 -0.00001 -0.00001 2.08879 A47 2.09675 0.00000 0.00000 0.00002 0.00002 2.09677 A48 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A49 2.09796 0.00000 0.00000 0.00002 0.00002 2.09798 A50 2.09787 -0.00000 0.00000 -0.00003 -0.00003 2.09784 A51 2.09837 -0.00000 0.00000 -0.00000 -0.00000 2.09837 A52 2.09637 -0.00000 0.00000 -0.00003 -0.00003 2.09634 A53 2.08842 0.00000 0.00000 0.00003 0.00003 2.08845 A54 2.10656 -0.00000 0.00000 -0.00002 -0.00002 2.10654 A55 2.08518 -0.00000 0.00000 -0.00001 -0.00001 2.08517 A56 2.09129 0.00000 0.00000 0.00003 0.00003 2.09132 A57 2.09967 0.00000 0.00000 0.00002 0.00002 2.09969 A58 2.11306 0.00000 0.00000 0.00002 0.00002 2.11308 A59 2.06927 -0.00001 0.00000 -0.00004 -0.00004 2.06923 A60 2.10719 0.00000 0.00000 0.00003 0.00003 2.10721 A61 2.08308 0.00000 0.00000 0.00000 0.00000 2.08309 A62 2.09266 -0.00000 0.00000 -0.00003 -0.00003 2.09263 A63 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A64 2.08879 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A65 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09677 A66 2.08737 -0.00000 0.00000 -0.00001 -0.00001 2.08736 A67 2.09797 0.00000 0.00000 0.00001 0.00001 2.09798 A68 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A69 2.09837 0.00000 0.00000 0.00001 0.00001 2.09837 A70 2.09635 -0.00000 0.00000 -0.00001 -0.00001 2.09634 A71 2.08844 0.00000 0.00000 0.00001 0.00001 2.08845 A72 2.10652 0.00000 0.00000 0.00002 0.00002 2.10654 A73 2.08517 -0.00000 0.00000 -0.00001 -0.00001 2.08517 A74 2.09133 -0.00000 0.00000 -0.00002 -0.00002 2.09132 D1 3.13863 -0.00000 0.00000 0.00013 0.00013 3.13875 D2 -1.05529 0.00000 0.00000 0.00014 0.00014 -1.05515 D3 1.04802 0.00000 0.00000 0.00015 0.00015 1.04817 D4 -3.10620 -0.00000 0.00000 -0.00000 -0.00000 -3.10620 D5 0.04720 0.00000 0.00000 -0.00002 -0.00002 0.04718 D6 -2.14082 0.00000 0.00000 0.00024 0.00024 -2.14058 D7 1.04709 0.00000 0.00000 0.00027 0.00027 1.04736 D8 0.98882 0.00000 0.00000 0.00026 0.00026 0.98908 D9 -2.10646 0.00000 0.00000 0.00029 0.00029 -2.10617 D10 -3.06611 0.00000 0.00000 0.00015 0.00015 -3.06596 D11 0.12184 0.00000 0.00000 0.00019 0.00019 0.12202 D12 0.02881 0.00000 0.00000 0.00012 0.00012 0.02894 D13 -3.06643 0.00000 0.00000 0.00016 0.00016 -3.06626 D14 3.04762 -0.00000 0.00000 -0.00010 -0.00010 3.04752 D15 -0.14104 -0.00000 0.00000 -0.00006 -0.00006 -0.14110 D16 -0.04697 -0.00000 0.00000 -0.00008 -0.00008 -0.04705 D17 3.04755 0.00000 0.00000 -0.00004 -0.00004 3.04752 D18 0.00605 -0.00000 0.00000 -0.00008 -0.00008 0.00596 D19 -3.12282 0.00000 0.00000 -0.00000 -0.00000 -3.12283 D20 3.10323 -0.00000 0.00000 -0.00012 -0.00012 3.10310 D21 -0.02565 -0.00000 0.00000 -0.00004 -0.00004 -0.02569 D22 -2.30800 -0.00000 0.00000 -0.00016 -0.00016 -2.30816 D23 0.88674 -0.00000 0.00000 -0.00020 -0.00020 0.88654 D24 0.88045 0.00000 0.00000 -0.00012 -0.00012 0.88033 D25 -2.20800 -0.00000 0.00000 -0.00016 -0.00016 -2.20816 D26 -0.02369 0.00000 0.00000 -0.00001 -0.00001 -0.02370 D27 3.10495 0.00000 0.00000 0.00004 0.00004 3.10499 D28 3.10508 -0.00000 0.00000 -0.00009 -0.00009 3.10499 D29 -0.04947 -0.00000 0.00000 -0.00004 -0.00004 -0.04951 D30 0.00591 0.00000 0.00000 0.00006 0.00006 0.00596 D31 3.10304 0.00000 0.00000 0.00006 0.00006 3.10310 D32 -3.12283 -0.00000 0.00000 0.00001 0.00001 -3.12283 D33 -0.02570 -0.00000 0.00000 0.00001 0.00001 -0.02569 D34 0.02895 -0.00000 0.00000 -0.00001 -0.00001 0.02894 D35 -3.06590 -0.00000 0.00000 -0.00006 -0.00006 -3.06596 D36 -3.06625 -0.00000 0.00000 -0.00001 -0.00001 -3.06627 D37 0.12208 -0.00000 0.00000 -0.00006 -0.00006 0.12202 D38 0.88032 -0.00000 0.00000 0.00002 0.00002 0.88033 D39 -2.20819 -0.00000 0.00000 0.00004 0.00004 -2.20815 D40 -2.30817 -0.00000 0.00000 0.00002 0.00002 -2.30816 D41 0.88651 -0.00000 0.00000 0.00004 0.00004 0.88654 D42 1.04760 0.00000 0.00000 -0.00024 -0.00024 1.04735 D43 -2.10591 -0.00000 0.00000 -0.00026 -0.00026 -2.10617 D44 -2.14038 0.00000 0.00000 -0.00020 -0.00020 -2.14058 D45 0.98929 -0.00000 0.00000 -0.00021 -0.00021 0.98908 D46 -3.10618 -0.00000 0.00000 -0.00003 -0.00003 -3.10621 D47 0.04719 0.00000 0.00000 -0.00001 -0.00001 0.04718 D48 3.13857 0.00000 0.00000 0.00018 0.00018 3.13875 D49 -1.05535 0.00000 0.00000 0.00019 0.00019 -1.05515 D50 1.04797 0.00000 0.00000 0.00020 0.00020 1.04817 D51 -3.09922 0.00000 0.00000 0.00005 0.00005 -3.09917 D52 0.06679 -0.00000 0.00000 0.00003 0.00003 0.06682 D53 -0.00939 0.00000 0.00000 0.00003 0.00003 -0.00936 D54 -3.12657 0.00000 0.00000 0.00001 0.00001 -3.12656 D55 3.09590 -0.00000 0.00000 -0.00004 -0.00004 3.09586 D56 -0.02643 -0.00000 0.00000 -0.00004 -0.00004 -0.02647 D57 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D58 -3.11585 -0.00000 0.00000 -0.00002 -0.00002 -3.11586 D59 0.00684 -0.00000 0.00000 -0.00001 -0.00001 0.00683 D60 -3.12924 -0.00000 0.00000 -0.00002 -0.00002 -3.12926 D61 3.12388 0.00000 0.00000 0.00001 0.00001 3.12389 D62 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D63 -0.00118 -0.00000 0.00000 -0.00003 -0.00003 -0.00121 D64 3.13975 -0.00000 0.00000 -0.00002 -0.00002 3.13974 D65 3.13487 -0.00000 0.00000 -0.00001 -0.00001 3.13486 D66 -0.00738 0.00000 0.00000 -0.00000 -0.00000 -0.00738 D67 -0.00171 0.00000 0.00000 0.00004 0.00004 -0.00167 D68 3.13181 0.00000 0.00000 0.00000 0.00000 3.13181 D69 3.14054 0.00000 0.00000 0.00003 0.00003 3.14057 D70 -0.00913 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D71 -0.00101 -0.00000 0.00000 -0.00002 -0.00002 -0.00103 D72 3.12125 -0.00000 0.00000 -0.00002 -0.00002 3.12124 D73 -3.13456 0.00000 0.00000 0.00002 0.00002 -3.13454 D74 -0.01230 0.00000 0.00000 0.00002 0.00002 -0.01228 D75 -3.09916 -0.00000 0.00000 -0.00001 -0.00001 -3.09917 D76 0.06679 0.00000 0.00000 0.00003 0.00003 0.06682 D77 -0.00939 0.00000 0.00000 0.00003 0.00003 -0.00936 D78 -3.12663 0.00000 0.00000 0.00007 0.00007 -3.12656 D79 3.09586 -0.00000 0.00000 -0.00000 -0.00000 3.09586 D80 -0.02651 0.00000 0.00000 0.00004 0.00004 -0.02647 D81 0.00651 -0.00000 0.00000 -0.00004 -0.00004 0.00647 D82 -3.11586 -0.00000 0.00000 0.00000 0.00000 -3.11586 D83 0.00682 0.00000 0.00000 0.00001 0.00001 0.00683 D84 -3.12925 -0.00000 0.00000 -0.00001 -0.00001 -3.12926 D85 3.12393 -0.00000 0.00000 -0.00004 -0.00004 3.12389 D86 -0.01215 -0.00000 0.00000 -0.00005 -0.00005 -0.01220 D87 -0.00118 -0.00000 0.00000 -0.00003 -0.00003 -0.00121 D88 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 D89 3.13487 -0.00000 0.00000 -0.00001 -0.00001 3.13486 D90 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00738 D91 -0.00168 0.00000 0.00000 0.00001 0.00001 -0.00167 D92 3.13179 0.00000 0.00000 0.00002 0.00002 3.13181 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00914 0.00000 0.00000 0.00001 0.00001 -0.00914 D95 -0.00105 0.00000 0.00000 0.00002 0.00002 -0.00103 D96 3.12126 -0.00000 0.00000 -0.00002 -0.00002 3.12124 D97 -3.13455 0.00000 0.00000 0.00001 0.00001 -3.13454 D98 -0.01225 -0.00000 0.00000 -0.00003 -0.00003 -0.01228 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001837 0.001800 NO RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.804615D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.438 -DE/DX = 0.0 ! ! R2 R(1,42) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,43) 1.093 -DE/DX = 0.0 ! ! R4 R(1,44) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3545 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5051 -DE/DX = 0.0 ! ! R7 R(3,41) 1.2091 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4101 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4081 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4014 -DE/DX = 0.0 ! ! R11 R(5,30) 1.4889 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3889 -DE/DX = 0.0 ! ! R13 R(6,29) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4014 -DE/DX = 0.0 ! ! R15 R(7,28) 1.0861 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4101 -DE/DX = 0.0 ! ! R17 R(8,17) 1.4889 -DE/DX = 0.0 ! ! R18 R(9,10) 1.5051 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3545 -DE/DX = 0.0 ! ! R20 R(10,16) 1.2091 -DE/DX = 0.0 ! ! R21 R(11,12) 1.438 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R23 R(12,14) 1.093 -DE/DX = 0.0 ! ! R24 R(12,15) 1.0932 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4032 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4039 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3944 -DE/DX = 0.0 ! ! R28 R(18,27) 1.0867 -DE/DX = 0.0 ! ! R29 R(19,20) 1.3957 -DE/DX = 0.0 ! ! R30 R(19,26) 1.0868 -DE/DX = 0.0 ! ! R31 R(20,21) 1.3961 -DE/DX = 0.0 ! ! R32 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R33 R(21,22) 1.3938 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0868 -DE/DX = 0.0 ! ! R35 R(22,23) 1.0868 -DE/DX = 0.0 ! ! R36 R(30,31) 1.4032 -DE/DX = 0.0 ! ! R37 R(30,35) 1.4039 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3944 -DE/DX = 0.0 ! ! R39 R(31,40) 1.0867 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3957 -DE/DX = 0.0 ! ! R41 R(32,39) 1.0868 -DE/DX = 0.0 ! ! R42 R(33,34) 1.3961 -DE/DX = 0.0 ! ! R43 R(33,38) 1.0866 -DE/DX = 0.0 ! ! R44 R(34,35) 1.3938 -DE/DX = 0.0 ! ! R45 R(34,37) 1.0868 -DE/DX = 0.0 ! ! R46 R(35,36) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,42) 105.4872 -DE/DX = 0.0 ! ! A2 A(2,1,43) 110.4324 -DE/DX = 0.0 ! ! A3 A(2,1,44) 110.4464 -DE/DX = 0.0 ! ! A4 A(42,1,43) 110.7508 -DE/DX = 0.0 ! ! A5 A(42,1,44) 110.8072 -DE/DX = 0.0 ! ! A6 A(43,1,44) 108.8955 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9822 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.4437 -DE/DX = 0.0 ! ! A9 A(2,3,41) 123.7658 -DE/DX = 0.0 ! ! A10 A(4,3,41) 124.7867 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.2633 -DE/DX = 0.0 ! ! A12 A(3,4,9) 119.9699 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.7127 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.8701 -DE/DX = 0.0 ! ! A15 A(4,5,30) 123.064 -DE/DX = 0.0 ! ! A16 A(6,5,30) 119.0137 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.3911 -DE/DX = 0.0 ! ! A18 A(5,6,29) 118.8815 -DE/DX = 0.0 ! ! A19 A(7,6,29) 119.7233 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3911 -DE/DX = 0.0 ! ! A21 A(6,7,28) 119.7233 -DE/DX = 0.0 ! ! A22 A(8,7,28) 118.8815 -DE/DX = 0.0 ! ! A23 A(7,8,9) 117.8701 -DE/DX = 0.0 ! ! A24 A(7,8,17) 119.0137 -DE/DX = 0.0 ! ! A25 A(9,8,17) 123.0639 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.7127 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.9699 -DE/DX = 0.0 ! ! A28 A(8,9,10) 119.2632 -DE/DX = 0.0 ! ! A29 A(9,10,11) 111.4437 -DE/DX = 0.0 ! ! A30 A(9,10,16) 124.7868 -DE/DX = 0.0 ! ! A31 A(11,10,16) 123.7658 -DE/DX = 0.0 ! ! A32 A(10,11,12) 114.9822 -DE/DX = 0.0 ! ! A33 A(11,12,13) 105.4872 -DE/DX = 0.0 ! ! A34 A(11,12,14) 110.4324 -DE/DX = 0.0 ! ! A35 A(11,12,15) 110.4464 -DE/DX = 0.0 ! ! A36 A(13,12,14) 110.7508 -DE/DX = 0.0 ! ! A37 A(13,12,15) 110.8072 -DE/DX = 0.0 ! ! A38 A(14,12,15) 108.8955 -DE/DX = 0.0 ! ! A39 A(8,17,18) 120.3034 -DE/DX = 0.0 ! ! A40 A(8,17,22) 121.0704 -DE/DX = 0.0 ! ! A41 A(18,17,22) 118.5582 -DE/DX = 0.0 ! ! A42 A(17,18,19) 120.7345 -DE/DX = 0.0 ! ! A43 A(17,18,27) 119.3521 -DE/DX = 0.0 ! ! A44 A(19,18,27) 119.8987 -DE/DX = 0.0 ! ! A45 A(18,19,20) 120.1847 -DE/DX = 0.0 ! ! A46 A(18,19,26) 119.6786 -DE/DX = 0.0 ! ! A47 A(20,19,26) 120.1359 -DE/DX = 0.0 ! ! A48 A(19,20,21) 119.5971 -DE/DX = 0.0 ! ! A49 A(19,20,25) 120.2055 -DE/DX = 0.0 ! ! A50 A(21,20,25) 120.1975 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.2279 -DE/DX = 0.0 ! ! A52 A(20,21,24) 120.1114 -DE/DX = 0.0 ! ! A53 A(22,21,24) 119.6591 -DE/DX = 0.0 ! ! A54 A(17,22,21) 120.6959 -DE/DX = 0.0 ! ! A55 A(17,22,23) 119.4713 -DE/DX = 0.0 ! ! A56 A(21,22,23) 119.8237 -DE/DX = 0.0 ! ! A57 A(5,30,31) 120.3034 -DE/DX = 0.0 ! ! A58 A(5,30,35) 121.0704 -DE/DX = 0.0 ! ! A59 A(31,30,35) 118.5582 -DE/DX = 0.0 ! ! A60 A(30,31,32) 120.7345 -DE/DX = 0.0 ! ! A61 A(30,31,40) 119.3521 -DE/DX = 0.0 ! ! A62 A(32,31,40) 119.8987 -DE/DX = 0.0 ! ! A63 A(31,32,33) 120.1847 -DE/DX = 0.0 ! ! A64 A(31,32,39) 119.6786 -DE/DX = 0.0 ! ! A65 A(33,32,39) 120.1359 -DE/DX = 0.0 ! ! A66 A(32,33,34) 119.5971 -DE/DX = 0.0 ! ! A67 A(32,33,38) 120.2055 -DE/DX = 0.0 ! ! A68 A(34,33,38) 120.1975 -DE/DX = 0.0 ! ! A69 A(33,34,35) 120.2279 -DE/DX = 0.0 ! ! A70 A(33,34,37) 120.1114 -DE/DX = 0.0 ! ! A71 A(35,34,37) 119.6591 -DE/DX = 0.0 ! ! A72 A(30,35,34) 120.6959 -DE/DX = 0.0 ! ! A73 A(30,35,36) 119.4713 -DE/DX = 0.0 ! ! A74 A(34,35,36) 119.8237 -DE/DX = 0.0 ! ! D1 D(42,1,2,3) 179.8374 -DE/DX = 0.0 ! ! D2 D(43,1,2,3) -60.4558 -DE/DX = 0.0 ! ! D3 D(44,1,2,3) 60.0558 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -177.9724 -DE/DX = 0.0 ! ! D5 D(1,2,3,41) 2.703 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -122.6461 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 60.0091 -DE/DX = 0.0 ! ! D8 D(41,3,4,5) 56.6702 -DE/DX = 0.0 ! ! D9 D(41,3,4,9) -120.6745 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -175.6665 -DE/DX = 0.0 ! ! D11 D(3,4,5,30) 6.9915 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 1.658 -DE/DX = 0.0 ! ! D13 D(9,4,5,30) -175.684 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 174.6098 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -8.0845 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -2.6959 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 174.6098 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.3417 -DE/DX = 0.0 ! ! D19 D(4,5,6,29) -178.9247 -DE/DX = 0.0 ! ! D20 D(30,5,6,7) 177.7946 -DE/DX = 0.0 ! ! D21 D(30,5,6,29) -1.4718 -DE/DX = 0.0 ! ! D22 D(4,5,30,31) -132.2478 -DE/DX = 0.0 ! ! D23 D(4,5,30,35) 50.7951 -DE/DX = 0.0 ! ! D24 D(6,5,30,31) 50.4391 -DE/DX = 0.0 ! ! D25 D(6,5,30,35) -126.5181 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) -1.3577 -DE/DX = 0.0 ! ! D27 D(5,6,7,28) 177.9027 -DE/DX = 0.0 ! ! D28 D(29,6,7,8) 177.9027 -DE/DX = 0.0 ! ! D29 D(29,6,7,28) -2.8369 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.3417 -DE/DX = 0.0 ! ! D31 D(6,7,8,17) 177.7946 -DE/DX = 0.0 ! ! D32 D(28,7,8,9) -178.9247 -DE/DX = 0.0 ! ! D33 D(28,7,8,17) -1.4718 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 1.658 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -175.6665 -DE/DX = 0.0 ! ! D36 D(17,8,9,4) -175.684 -DE/DX = 0.0 ! ! D37 D(17,8,9,10) 6.9914 -DE/DX = 0.0 ! ! D38 D(7,8,17,18) 50.4393 -DE/DX = 0.0 ! ! D39 D(7,8,17,22) -126.5179 -DE/DX = 0.0 ! ! D40 D(9,8,17,18) -132.2476 -DE/DX = 0.0 ! ! D41 D(9,8,17,22) 50.7953 -DE/DX = 0.0 ! ! D42 D(4,9,10,11) 60.009 -DE/DX = 0.0 ! ! D43 D(4,9,10,16) -120.6747 -DE/DX = 0.0 ! ! D44 D(8,9,10,11) -122.6463 -DE/DX = 0.0 ! ! D45 D(8,9,10,16) 56.67 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) -177.9725 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 2.7029 -DE/DX = 0.0 ! ! D48 D(10,11,12,13) 179.8373 -DE/DX = 0.0 ! ! D49 D(10,11,12,14) -60.4558 -DE/DX = 0.0 ! ! D50 D(10,11,12,15) 60.0557 -DE/DX = 0.0 ! ! D51 D(8,17,18,19) -177.5693 -DE/DX = 0.0 ! ! D52 D(8,17,18,27) 3.8285 -DE/DX = 0.0 ! ! D53 D(22,17,18,19) -0.5365 -DE/DX = 0.0 ! ! D54 D(22,17,18,27) -179.1387 -DE/DX = 0.0 ! ! D55 D(8,17,22,21) 177.3797 -DE/DX = 0.0 ! ! D56 D(8,17,22,23) -1.5167 -DE/DX = 0.0 ! ! D57 D(18,17,22,21) 0.3706 -DE/DX = 0.0 ! ! D58 D(18,17,22,23) -178.5258 -DE/DX = 0.0 ! ! D59 D(17,18,19,20) 0.3913 -DE/DX = 0.0 ! ! D60 D(17,18,19,26) -179.2935 -DE/DX = 0.0 ! ! D61 D(27,18,19,20) 178.9859 -DE/DX = 0.0 ! ! D62 D(27,18,19,26) -0.6989 -DE/DX = 0.0 ! ! D63 D(18,19,20,21) -0.0692 -DE/DX = 0.0 ! ! D64 D(18,19,20,25) 179.8936 -DE/DX = 0.0 ! ! D65 D(26,19,20,21) 179.6141 -DE/DX = 0.0 ! ! D66 D(26,19,20,25) -0.423 -DE/DX = 0.0 ! ! D67 D(19,20,21,22) -0.0957 -DE/DX = 0.0 ! ! D68 D(19,20,21,24) 179.4394 -DE/DX = 0.0 ! ! D69 D(25,20,21,22) 179.9415 -DE/DX = 0.0 ! ! D70 D(25,20,21,24) -0.5234 -DE/DX = 0.0 ! ! D71 D(20,21,22,17) -0.0588 -DE/DX = 0.0 ! ! D72 D(20,21,22,23) 178.8337 -DE/DX = 0.0 ! ! D73 D(24,21,22,17) -179.596 -DE/DX = 0.0 ! ! D74 D(24,21,22,23) -0.7035 -DE/DX = 0.0 ! ! D75 D(5,30,31,32) -177.5693 -DE/DX = 0.0 ! ! D76 D(5,30,31,40) 3.8285 -DE/DX = 0.0 ! ! D77 D(35,30,31,32) -0.5365 -DE/DX = 0.0 ! ! D78 D(35,30,31,40) -179.1387 -DE/DX = 0.0 ! ! D79 D(5,30,35,34) 177.3796 -DE/DX = 0.0 ! ! D80 D(5,30,35,36) -1.5167 -DE/DX = 0.0 ! ! D81 D(31,30,35,34) 0.3706 -DE/DX = 0.0 ! ! D82 D(31,30,35,36) -178.5258 -DE/DX = 0.0 ! ! D83 D(30,31,32,33) 0.3913 -DE/DX = 0.0 ! ! D84 D(30,31,32,39) -179.2935 -DE/DX = 0.0 ! ! D85 D(40,31,32,33) 178.9859 -DE/DX = 0.0 ! ! D86 D(40,31,32,39) -0.6989 -DE/DX = 0.0 ! ! D87 D(31,32,33,34) -0.0692 -DE/DX = 0.0 ! ! D88 D(31,32,33,38) 179.8936 -DE/DX = 0.0 ! ! D89 D(39,32,33,34) 179.6141 -DE/DX = 0.0 ! ! D90 D(39,32,33,38) -0.4231 -DE/DX = 0.0 ! ! D91 D(32,33,34,35) -0.0957 -DE/DX = 0.0 ! ! D92 D(32,33,34,37) 179.4394 -DE/DX = 0.0 ! ! D93 D(38,33,34,35) 179.9415 -DE/DX = 0.0 ! ! D94 D(38,33,34,37) -0.5234 -DE/DX = 0.0 ! ! D95 D(33,34,35,30) -0.0588 -DE/DX = 0.0 ! ! D96 D(33,34,35,36) 178.8337 -DE/DX = 0.0 ! ! D97 D(37,34,35,30) -179.596 -DE/DX = 0.0 ! ! D98 D(37,34,35,36) -0.7035 -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 0.486710D-01 0.123709D+00 0.412650D+00 x -0.241837D-01 -0.614689D-01 -0.205038D+00 y 0.283608D-02 0.720859D-02 0.240453D-01 z -0.421423D-01 -0.107115D+00 -0.357297D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.246336D+03 0.365032D+02 0.406153D+02 aniso 0.187780D+03 0.278261D+02 0.309607D+02 xx 0.329911D+03 0.488878D+02 0.543950D+02 yx -0.617998D+01 -0.915779D+00 -0.101894D+01 yy 0.154845D+03 0.229457D+02 0.255305D+02 zx -0.632893D+02 -0.937851D+01 -0.104350D+02 zy -0.102102D+01 -0.151300D+00 -0.168344D+00 zz 0.254251D+03 0.376761D+02 0.419204D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.80859592 -1.90922119 -0.67081814 8 -0.41364473 -2.07463464 -3.09229799 6 -0.02980920 -0.06949279 -4.63623178 6 -1.44758046 -0.35674614 -7.08514770 6 -0.10307076 -0.28641478 -9.38463193 6 -1.49458681 -0.38354627 -11.63580492 6 -4.11512760 -0.53051632 -11.61794823 6 -5.47513300 -0.64133609 -9.34823207 6 -4.09868311 -0.58519755 -7.06732298 6 -5.48191965 -0.88784020 -4.60052313 8 -5.07753524 1.10797206 -3.04988262 6 -6.26588974 0.92693189 -0.61255988 1 -5.75094877 2.65719077 0.38028217 1 -8.31609115 0.78398662 -0.81888467 1 -5.57817472 -0.73494918 0.40382921 8 -6.81054537 -2.66654653 -4.06089039 6 -8.28654241 -0.70227743 -9.44331511 6 -9.53507096 -2.44235941 -11.00680027 6 -12.16434696 -2.45122720 -11.18132148 6 -13.59051310 -0.70957203 -9.80684385 6 -12.36867821 1.03917733 -8.25459605 6 -9.74091957 1.04414242 -8.07484742 1 -8.80077737 2.43406632 -6.89058802 1 -13.46267899 2.41364780 -7.19061206 1 -15.63931841 -0.71385846 -9.94489803 1 -13.09890007 -3.82751774 -12.38557131 1 -8.43487436 -3.82239220 -12.05653618 1 -5.14605134 -0.53797342 -13.39272341 1 -0.48856953 -0.36507127 -13.42472948 6 2.70676956 -0.22433955 -9.51885341 6 3.93285712 1.52579538 -11.08881564 6 6.55942886 1.53620514 -11.30036374 6 8.00496943 -0.21382226 -9.95712518 6 6.80533425 -1.97252513 -8.39880815 6 4.18036712 -1.97912297 -8.18206332 1 3.25707741 -3.37659790 -6.99343061 1 7.91440355 -3.35347225 -7.35908336 1 10.05162543 -0.20835596 -10.12403319 1 7.47677590 2.92020170 -12.50900370 1 2.81779037 2.91213154 -12.11426080 8 1.30721280 1.70521478 -4.10433907 1 0.30667589 -3.64534317 0.31848407 1 2.85582845 -1.76590886 -0.90470918 1 0.13608575 -0.25337324 0.36544806 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.486710D-01 0.123709D+00 0.412650D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.486710D-01 0.123709D+00 0.412650D+00 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 0.246336D+03 0.365032D+02 0.406153D+02 aniso 0.187780D+03 0.278261D+02 0.309607D+02 xx 0.365611D+03 0.541779D+02 0.602811D+02 yx 0.808145D+01 0.119755D+01 0.133245D+01 yy 0.154800D+03 0.229390D+02 0.255231D+02 zx -0.100786D+01 -0.149349D+00 -0.166174D+00 zy -0.256066D+00 -0.379451D-01 -0.422196D-01 zz 0.218596D+03 0.323926D+02 0.360417D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C22H18O4\BESSELMAN\22-Apr-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C22H18O4 terphenyl derivative\\0,1\C,0.5633332578,0.9944326735, 0.1536252281\O,0.6401914269,0.9971028022,1.589605693\C,1.2059258905,-0 .1064975293,2.1342717408\C,1.2012194041,-0.0419214282,3.6379926663\C,2 .4226043157,-0.1389364173,4.3359096012\C,2.3763977227,-0.168472319,5.7 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THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 2 hours 0 minutes 0.8 seconds. Elapsed time: 0 days 2 hours 0 minutes 48.4 seconds. File lengths (MBytes): RWF= 911 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 17:17:53 2024.