Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610469/Gau-11159.inp" -scrdir="/scratch/webmo-5066/610469/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11160. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #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; ------- C29H20O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 C 4 B6 3 A5 2 D4 0 C 7 B7 4 A6 3 D5 0 C 8 B8 7 A7 4 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 4 A10 3 D9 0 H 12 B12 7 A11 4 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 4 D14 0 C 3 B17 2 A16 1 D15 0 C 18 B18 3 A17 2 D16 0 C 19 B19 18 A18 3 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 3 A21 2 D20 0 H 23 B23 18 A22 3 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 3 D25 0 C 2 B28 1 A27 5 D26 0 C 29 B29 2 A28 1 D27 0 C 30 B30 29 A29 2 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 29 B33 2 A32 1 D31 0 H 34 B34 29 A33 2 D32 0 H 33 B35 32 A34 31 D33 0 H 32 B36 31 A35 30 D34 0 H 31 B37 30 A36 29 D35 0 H 30 B38 29 A37 2 D36 0 C 1 B39 2 A38 3 D37 0 C 40 B40 1 A39 2 D38 0 C 41 B41 40 A40 1 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 C 40 B44 1 A43 2 D42 0 H 45 B45 40 A44 1 D43 0 H 44 B46 43 A45 42 D44 0 H 43 B47 42 A46 41 D45 0 H 42 B48 41 A47 40 D46 0 H 41 B49 40 A48 1 D47 0 Variables: B1 1.35944 B2 1.5209 B3 1.35944 B4 1.51261 B5 1.21674 B6 1.47014 B7 1.40815 B8 1.39404 B9 1.3955 B10 1.39725 B11 1.40833 B12 1.08493 B13 1.08694 B14 1.08682 B15 1.08688 B16 1.08364 B17 1.47769 B18 1.40592 B19 1.39445 B20 1.39591 B21 1.39693 B22 1.40637 B23 1.08577 B24 1.08672 B25 1.08668 B26 1.08668 B27 1.08559 B28 1.47769 B29 1.40637 B30 1.39323 B31 1.39693 B32 1.39591 B33 1.40592 B34 1.08559 B35 1.08668 B36 1.08668 B37 1.08672 B38 1.08577 B39 1.47014 B40 1.40815 B41 1.39404 B42 1.3955 B43 1.39725 B44 1.40833 B45 1.08493 B46 1.08694 B47 1.08682 B48 1.08688 B49 1.08364 A1 109.74108 A2 109.74108 A3 106.51936 A4 126.26208 A5 131.05878 A6 120.3104 A7 120.68651 A8 120.41148 A9 119.49924 A10 121.41626 A11 119.43846 A12 120.13053 A13 120.27154 A14 119.49013 A15 119.44118 A16 123.23193 A17 121.27333 A18 120.63257 A19 120.25904 A20 119.64609 A21 120.18983 A22 119.19544 A23 120.14364 A24 120.17739 A25 119.59163 A26 119.61647 A27 127.0259 A28 120.18983 A29 120.70162 A30 120.21557 A31 119.64609 A32 121.27333 A33 119.61647 A34 120.14852 A35 120.17631 A36 119.64069 A37 119.19544 A38 131.05878 A39 120.3104 A40 120.68651 A41 120.41148 A42 119.49924 A43 121.41626 A44 119.43846 A45 120.13053 A46 120.27154 A47 119.49013 A48 119.44118 D1 0.62589 D2 -0.46919 D3 -179.80844 D4 174.45991 D5 146.20528 D6 179.32873 D7 -0.44143 D8 -0.25054 D9 -35.50663 D10 -0.00905 D11 -179.13803 D12 -179.8586 D13 179.67496 D14 -0.42541 D15 -179.0177 D16 -52.84399 D17 -178.86252 D18 -1.00422 D19 0.32151 D20 127.37651 D21 -0.49246 D22 -179.69369 D23 -179.51464 D24 179.32238 D25 0.44022 D26 179.1574 D27 -52.2033 D28 179.61418 D29 -0.49878 D30 0.42571 D31 127.5762 D32 0.44022 D33 179.99309 D34 -179.73813 D35 179.62002 D36 -0.49246 D37 174.45991 D38 146.20528 D39 179.32873 D40 -0.44143 D41 -0.25054 D42 -35.50663 D43 -0.00905 D44 -179.13803 D45 -179.8586 D46 179.67496 D47 -0.42541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3594 estimate D2E/DX2 ! ! R2 R(1,5) 1.5126 estimate D2E/DX2 ! ! R3 R(1,40) 1.4701 estimate D2E/DX2 ! ! R4 R(2,3) 1.5209 estimate D2E/DX2 ! ! R5 R(2,29) 1.4777 estimate D2E/DX2 ! ! R6 R(3,4) 1.3594 estimate D2E/DX2 ! ! R7 R(3,18) 1.4777 estimate D2E/DX2 ! ! R8 R(4,5) 1.5126 estimate D2E/DX2 ! ! R9 R(4,7) 1.4701 estimate D2E/DX2 ! ! R10 R(5,6) 1.2167 estimate D2E/DX2 ! ! R11 R(7,8) 1.4082 estimate D2E/DX2 ! ! R12 R(7,12) 1.4083 estimate D2E/DX2 ! ! R13 R(8,9) 1.394 estimate D2E/DX2 ! ! R14 R(8,17) 1.0836 estimate D2E/DX2 ! ! R15 R(9,10) 1.3955 estimate D2E/DX2 ! ! R16 R(9,16) 1.0869 estimate D2E/DX2 ! ! R17 R(10,11) 1.3972 estimate D2E/DX2 ! ! R18 R(10,15) 1.0868 estimate D2E/DX2 ! ! R19 R(11,12) 1.3921 estimate D2E/DX2 ! ! R20 R(11,14) 1.0869 estimate D2E/DX2 ! ! R21 R(12,13) 1.0849 estimate D2E/DX2 ! ! R22 R(18,19) 1.4059 estimate D2E/DX2 ! ! R23 R(18,23) 1.4064 estimate D2E/DX2 ! ! R24 R(19,20) 1.3944 estimate D2E/DX2 ! ! R25 R(19,28) 1.0856 estimate D2E/DX2 ! ! R26 R(20,21) 1.3959 estimate D2E/DX2 ! ! R27 R(20,27) 1.0867 estimate D2E/DX2 ! ! R28 R(21,22) 1.3969 estimate D2E/DX2 ! ! R29 R(21,26) 1.0867 estimate D2E/DX2 ! ! R30 R(22,23) 1.3932 estimate D2E/DX2 ! ! R31 R(22,25) 1.0867 estimate D2E/DX2 ! ! R32 R(23,24) 1.0858 estimate D2E/DX2 ! ! R33 R(29,30) 1.4064 estimate D2E/DX2 ! ! R34 R(29,34) 1.4059 estimate D2E/DX2 ! ! R35 R(30,31) 1.3932 estimate D2E/DX2 ! ! R36 R(30,39) 1.0858 estimate D2E/DX2 ! ! R37 R(31,32) 1.3969 estimate D2E/DX2 ! ! R38 R(31,38) 1.0867 estimate D2E/DX2 ! ! R39 R(32,33) 1.3959 estimate D2E/DX2 ! ! R40 R(32,37) 1.0867 estimate D2E/DX2 ! ! R41 R(33,34) 1.3944 estimate D2E/DX2 ! ! R42 R(33,36) 1.0867 estimate D2E/DX2 ! ! R43 R(34,35) 1.0856 estimate D2E/DX2 ! ! R44 R(40,41) 1.4082 estimate D2E/DX2 ! ! R45 R(40,45) 1.4083 estimate D2E/DX2 ! ! R46 R(41,42) 1.394 estimate D2E/DX2 ! ! R47 R(41,50) 1.0836 estimate D2E/DX2 ! ! R48 R(42,43) 1.3955 estimate D2E/DX2 ! ! R49 R(42,49) 1.0869 estimate D2E/DX2 ! ! R50 R(43,44) 1.3972 estimate D2E/DX2 ! ! R51 R(43,48) 1.0868 estimate D2E/DX2 ! ! R52 R(44,45) 1.3921 estimate D2E/DX2 ! ! R53 R(44,47) 1.0869 estimate D2E/DX2 ! ! R54 R(45,46) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.5194 estimate D2E/DX2 ! ! A2 A(2,1,40) 131.0588 estimate D2E/DX2 ! ! A3 A(5,1,40) 122.23 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.7411 estimate D2E/DX2 ! ! A5 A(1,2,29) 127.0259 estimate D2E/DX2 ! ! A6 A(3,2,29) 123.2319 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.7411 estimate D2E/DX2 ! ! A8 A(2,3,18) 123.2319 estimate D2E/DX2 ! ! A9 A(4,3,18) 127.0259 estimate D2E/DX2 ! ! A10 A(3,4,5) 106.5194 estimate D2E/DX2 ! ! A11 A(3,4,7) 131.0588 estimate D2E/DX2 ! ! A12 A(5,4,7) 122.23 estimate D2E/DX2 ! ! A13 A(1,5,4) 107.4758 estimate D2E/DX2 ! ! A14 A(1,5,6) 126.2621 estimate D2E/DX2 ! ! A15 A(4,5,6) 126.2621 estimate D2E/DX2 ! ! A16 A(4,7,8) 120.3104 estimate D2E/DX2 ! ! A17 A(4,7,12) 121.4163 estimate D2E/DX2 ! ! A18 A(8,7,12) 118.252 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.6865 estimate D2E/DX2 ! ! A20 A(7,8,17) 119.4412 estimate D2E/DX2 ! ! A21 A(9,8,17) 119.8719 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.4115 estimate D2E/DX2 ! ! A23 A(8,9,16) 119.4901 estimate D2E/DX2 ! ! A24 A(10,9,16) 120.0983 estimate D2E/DX2 ! ! A25 A(9,10,11) 119.4992 estimate D2E/DX2 ! ! A26 A(9,10,15) 120.2715 estimate D2E/DX2 ! ! A27 A(11,10,15) 120.2281 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.2906 estimate D2E/DX2 ! ! A29 A(10,11,14) 120.1305 estimate D2E/DX2 ! ! A30 A(12,11,14) 119.5771 estimate D2E/DX2 ! ! A31 A(7,12,11) 120.8527 estimate D2E/DX2 ! ! A32 A(7,12,13) 119.4385 estimate D2E/DX2 ! ! A33 A(11,12,13) 119.7038 estimate D2E/DX2 ! ! A34 A(3,18,19) 121.2733 estimate D2E/DX2 ! ! A35 A(3,18,23) 120.1898 estimate D2E/DX2 ! ! A36 A(19,18,23) 118.5365 estimate D2E/DX2 ! ! A37 A(18,19,20) 120.6326 estimate D2E/DX2 ! ! A38 A(18,19,28) 119.6165 estimate D2E/DX2 ! ! A39 A(20,19,28) 119.7473 estimate D2E/DX2 ! ! A40 A(19,20,21) 120.259 estimate D2E/DX2 ! ! A41 A(19,20,27) 119.5916 estimate D2E/DX2 ! ! A42 A(21,20,27) 120.1485 estimate D2E/DX2 ! ! A43 A(20,21,22) 119.6461 estimate D2E/DX2 ! ! A44 A(20,21,26) 120.1774 estimate D2E/DX2 ! ! A45 A(22,21,26) 120.1763 estimate D2E/DX2 ! ! A46 A(21,22,23) 120.2156 estimate D2E/DX2 ! ! A47 A(21,22,25) 120.1436 estimate D2E/DX2 ! ! A48 A(23,22,25) 119.6407 estimate D2E/DX2 ! ! A49 A(18,23,22) 120.7016 estimate D2E/DX2 ! ! A50 A(18,23,24) 119.1954 estimate D2E/DX2 ! ! A51 A(22,23,24) 120.1029 estimate D2E/DX2 ! ! A52 A(2,29,30) 120.1898 estimate D2E/DX2 ! ! A53 A(2,29,34) 121.2733 estimate D2E/DX2 ! ! A54 A(30,29,34) 118.5365 estimate D2E/DX2 ! ! A55 A(29,30,31) 120.7016 estimate D2E/DX2 ! ! A56 A(29,30,39) 119.1954 estimate D2E/DX2 ! ! A57 A(31,30,39) 120.1029 estimate D2E/DX2 ! ! A58 A(30,31,32) 120.2156 estimate D2E/DX2 ! ! A59 A(30,31,38) 119.6407 estimate D2E/DX2 ! ! A60 A(32,31,38) 120.1436 estimate D2E/DX2 ! ! A61 A(31,32,33) 119.6461 estimate D2E/DX2 ! ! A62 A(31,32,37) 120.1763 estimate D2E/DX2 ! ! A63 A(33,32,37) 120.1774 estimate D2E/DX2 ! ! A64 A(32,33,34) 120.259 estimate D2E/DX2 ! ! A65 A(32,33,36) 120.1485 estimate D2E/DX2 ! ! A66 A(34,33,36) 119.5916 estimate D2E/DX2 ! ! A67 A(29,34,33) 120.6326 estimate D2E/DX2 ! ! A68 A(29,34,35) 119.6165 estimate D2E/DX2 ! ! A69 A(33,34,35) 119.7473 estimate D2E/DX2 ! ! A70 A(1,40,41) 120.3104 estimate D2E/DX2 ! ! A71 A(1,40,45) 121.4163 estimate D2E/DX2 ! ! A72 A(41,40,45) 118.252 estimate D2E/DX2 ! ! A73 A(40,41,42) 120.6865 estimate D2E/DX2 ! ! A74 A(40,41,50) 119.4412 estimate D2E/DX2 ! ! A75 A(42,41,50) 119.8719 estimate D2E/DX2 ! ! A76 A(41,42,43) 120.4115 estimate D2E/DX2 ! ! A77 A(41,42,49) 119.4901 estimate D2E/DX2 ! ! A78 A(43,42,49) 120.0983 estimate D2E/DX2 ! ! A79 A(42,43,44) 119.4992 estimate D2E/DX2 ! ! A80 A(42,43,48) 120.2715 estimate D2E/DX2 ! ! A81 A(44,43,48) 120.2281 estimate D2E/DX2 ! ! A82 A(43,44,45) 120.2906 estimate D2E/DX2 ! ! A83 A(43,44,47) 120.1305 estimate D2E/DX2 ! ! A84 A(45,44,47) 119.5771 estimate D2E/DX2 ! ! A85 A(40,45,44) 120.8527 estimate D2E/DX2 ! ! A86 A(40,45,46) 119.4385 estimate D2E/DX2 ! ! A87 A(44,45,46) 119.7038 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.4692 estimate D2E/DX2 ! ! D2 D(5,1,2,29) 179.1574 estimate D2E/DX2 ! ! D3 D(40,1,2,3) 174.4599 estimate D2E/DX2 ! ! D4 D(40,1,2,29) -5.9135 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.1916 estimate D2E/DX2 ! ! D6 D(2,1,5,6) -179.8084 estimate D2E/DX2 ! ! D7 D(40,1,5,4) -175.2895 estimate D2E/DX2 ! ! D8 D(40,1,5,6) 4.7105 estimate D2E/DX2 ! ! D9 D(2,1,40,41) 146.2053 estimate D2E/DX2 ! ! D10 D(2,1,40,45) -35.5066 estimate D2E/DX2 ! ! D11 D(5,1,40,41) -39.544 estimate D2E/DX2 ! ! D12 D(5,1,40,45) 138.7441 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.6259 estimate D2E/DX2 ! ! D14 D(1,2,3,18) -179.0177 estimate D2E/DX2 ! ! D15 D(29,2,3,4) -179.0177 estimate D2E/DX2 ! ! D16 D(29,2,3,18) 1.3387 estimate D2E/DX2 ! ! D17 D(1,2,29,30) -52.2033 estimate D2E/DX2 ! ! D18 D(1,2,29,34) 127.5762 estimate D2E/DX2 ! ! D19 D(3,2,29,30) 127.3765 estimate D2E/DX2 ! ! D20 D(3,2,29,34) -52.844 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.4692 estimate D2E/DX2 ! ! D22 D(2,3,4,7) 174.4599 estimate D2E/DX2 ! ! D23 D(18,3,4,5) 179.1574 estimate D2E/DX2 ! ! D24 D(18,3,4,7) -5.9135 estimate D2E/DX2 ! ! D25 D(2,3,18,19) -52.844 estimate D2E/DX2 ! ! D26 D(2,3,18,23) 127.3765 estimate D2E/DX2 ! ! D27 D(4,3,18,19) 127.5762 estimate D2E/DX2 ! ! D28 D(4,3,18,23) -52.2033 estimate D2E/DX2 ! ! D29 D(3,4,5,1) 0.1916 estimate D2E/DX2 ! ! D30 D(3,4,5,6) -179.8084 estimate D2E/DX2 ! ! D31 D(7,4,5,1) -175.2895 estimate D2E/DX2 ! ! D32 D(7,4,5,6) 4.7105 estimate D2E/DX2 ! ! D33 D(3,4,7,8) 146.2053 estimate D2E/DX2 ! ! D34 D(3,4,7,12) -35.5066 estimate D2E/DX2 ! ! D35 D(5,4,7,8) -39.544 estimate D2E/DX2 ! ! D36 D(5,4,7,12) 138.7441 estimate D2E/DX2 ! ! D37 D(4,7,8,9) 179.3287 estimate D2E/DX2 ! ! D38 D(4,7,8,17) -0.4254 estimate D2E/DX2 ! ! D39 D(12,7,8,9) 0.9872 estimate D2E/DX2 ! ! D40 D(12,7,8,17) -178.7669 estimate D2E/DX2 ! ! D41 D(4,7,12,11) -179.1878 estimate D2E/DX2 ! ! D42 D(4,7,12,13) -0.0091 estimate D2E/DX2 ! ! D43 D(8,7,12,11) -0.8656 estimate D2E/DX2 ! ! D44 D(8,7,12,13) 178.3132 estimate D2E/DX2 ! ! D45 D(7,8,9,10) -0.4414 estimate D2E/DX2 ! ! D46 D(7,8,9,16) 179.675 estimate D2E/DX2 ! ! D47 D(17,8,9,10) 179.3116 estimate D2E/DX2 ! ! D48 D(17,8,9,16) -0.572 estimate D2E/DX2 ! ! D49 D(8,9,10,11) -0.2505 estimate D2E/DX2 ! ! D50 D(8,9,10,15) -179.8586 estimate D2E/DX2 ! ! D51 D(16,9,10,11) 179.6324 estimate D2E/DX2 ! ! D52 D(16,9,10,15) 0.0243 estimate D2E/DX2 ! ! D53 D(9,10,11,12) 0.3731 estimate D2E/DX2 ! ! D54 D(9,10,11,14) -179.138 estimate D2E/DX2 ! ! D55 D(15,10,11,12) 179.9814 estimate D2E/DX2 ! ! D56 D(15,10,11,14) 0.4702 estimate D2E/DX2 ! ! D57 D(10,11,12,7) 0.1951 estimate D2E/DX2 ! ! D58 D(10,11,12,13) -178.9815 estimate D2E/DX2 ! ! D59 D(14,11,12,7) 179.709 estimate D2E/DX2 ! ! D60 D(14,11,12,13) 0.5323 estimate D2E/DX2 ! ! D61 D(3,18,19,20) -178.8625 estimate D2E/DX2 ! ! D62 D(3,18,19,28) 0.4402 estimate D2E/DX2 ! ! D63 D(23,18,19,20) 0.9205 estimate D2E/DX2 ! ! D64 D(23,18,19,28) -179.7767 estimate D2E/DX2 ! ! D65 D(3,18,23,22) 179.6142 estimate D2E/DX2 ! ! D66 D(3,18,23,24) -0.4925 estimate D2E/DX2 ! ! D67 D(19,18,23,22) -0.1713 estimate D2E/DX2 ! ! D68 D(19,18,23,24) 179.7221 estimate D2E/DX2 ! ! D69 D(18,19,20,21) -1.0042 estimate D2E/DX2 ! ! D70 D(18,19,20,27) 179.3224 estimate D2E/DX2 ! ! D71 D(28,19,20,21) 179.694 estimate D2E/DX2 ! ! D72 D(28,19,20,27) 0.0205 estimate D2E/DX2 ! ! D73 D(19,20,21,22) 0.3215 estimate D2E/DX2 ! ! D74 D(19,20,21,26) -179.5146 estimate D2E/DX2 ! ! D75 D(27,20,21,22) 179.9931 estimate D2E/DX2 ! ! D76 D(27,20,21,26) 0.1569 estimate D2E/DX2 ! ! D77 D(20,21,22,23) 0.4257 estimate D2E/DX2 ! ! D78 D(20,21,22,25) -179.6937 estimate D2E/DX2 ! ! D79 D(26,21,22,23) -179.7381 estimate D2E/DX2 ! ! D80 D(26,21,22,25) 0.1425 estimate D2E/DX2 ! ! D81 D(21,22,23,18) -0.4988 estimate D2E/DX2 ! ! D82 D(21,22,23,24) 179.6088 estimate D2E/DX2 ! ! D83 D(25,22,23,18) 179.62 estimate D2E/DX2 ! ! D84 D(25,22,23,24) -0.2724 estimate D2E/DX2 ! ! D85 D(2,29,30,31) 179.6142 estimate D2E/DX2 ! ! D86 D(2,29,30,39) -0.4925 estimate D2E/DX2 ! ! D87 D(34,29,30,31) -0.1713 estimate D2E/DX2 ! ! D88 D(34,29,30,39) 179.7221 estimate D2E/DX2 ! ! D89 D(2,29,34,33) -178.8625 estimate D2E/DX2 ! ! D90 D(2,29,34,35) 0.4402 estimate D2E/DX2 ! ! D91 D(30,29,34,33) 0.9205 estimate D2E/DX2 ! ! D92 D(30,29,34,35) -179.7767 estimate D2E/DX2 ! ! D93 D(29,30,31,32) -0.4988 estimate D2E/DX2 ! ! D94 D(29,30,31,38) 179.62 estimate D2E/DX2 ! ! D95 D(39,30,31,32) 179.6088 estimate D2E/DX2 ! ! D96 D(39,30,31,38) -0.2724 estimate D2E/DX2 ! ! D97 D(30,31,32,33) 0.4257 estimate D2E/DX2 ! ! D98 D(30,31,32,37) -179.7381 estimate D2E/DX2 ! ! D99 D(38,31,32,33) -179.6937 estimate D2E/DX2 ! ! D100 D(38,31,32,37) 0.1425 estimate D2E/DX2 ! ! D101 D(31,32,33,34) 0.3215 estimate D2E/DX2 ! ! D102 D(31,32,33,36) 179.9931 estimate D2E/DX2 ! ! D103 D(37,32,33,34) -179.5146 estimate D2E/DX2 ! ! D104 D(37,32,33,36) 0.1569 estimate D2E/DX2 ! ! D105 D(32,33,34,29) -1.0042 estimate D2E/DX2 ! ! D106 D(32,33,34,35) 179.694 estimate D2E/DX2 ! ! D107 D(36,33,34,29) 179.3224 estimate D2E/DX2 ! ! D108 D(36,33,34,35) 0.0205 estimate D2E/DX2 ! ! D109 D(1,40,41,42) 179.3287 estimate D2E/DX2 ! ! D110 D(1,40,41,50) -0.4254 estimate D2E/DX2 ! ! D111 D(45,40,41,42) 0.9872 estimate D2E/DX2 ! ! D112 D(45,40,41,50) -178.7669 estimate D2E/DX2 ! ! D113 D(1,40,45,44) -179.1878 estimate D2E/DX2 ! ! D114 D(1,40,45,46) -0.0091 estimate D2E/DX2 ! ! D115 D(41,40,45,44) -0.8656 estimate D2E/DX2 ! ! D116 D(41,40,45,46) 178.3132 estimate D2E/DX2 ! ! D117 D(40,41,42,43) -0.4414 estimate D2E/DX2 ! ! D118 D(40,41,42,49) 179.675 estimate D2E/DX2 ! ! D119 D(50,41,42,43) 179.3116 estimate D2E/DX2 ! ! D120 D(50,41,42,49) -0.572 estimate D2E/DX2 ! ! D121 D(41,42,43,44) -0.2505 estimate D2E/DX2 ! ! D122 D(41,42,43,48) -179.8586 estimate D2E/DX2 ! ! D123 D(49,42,43,44) 179.6324 estimate D2E/DX2 ! ! D124 D(49,42,43,48) 0.0243 estimate D2E/DX2 ! ! D125 D(42,43,44,45) 0.3731 estimate D2E/DX2 ! ! D126 D(42,43,44,47) -179.138 estimate D2E/DX2 ! ! D127 D(48,43,44,45) 179.9814 estimate D2E/DX2 ! ! D128 D(48,43,44,47) 0.4702 estimate D2E/DX2 ! ! D129 D(43,44,45,40) 0.1951 estimate D2E/DX2 ! ! D130 D(43,44,45,46) -178.9815 estimate D2E/DX2 ! ! D131 D(47,44,45,40) 179.709 estimate D2E/DX2 ! ! D132 D(47,44,45,46) 0.5323 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= 283 maximum allowed number of steps= 300. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359441 3 6 0 1.431515 0.000000 1.873156 4 6 0 2.295873 0.013977 0.823980 5 6 0 1.450128 0.011875 -0.430095 6 8 0 1.861099 0.018521 -1.575304 7 6 0 3.761055 0.126849 0.781369 8 6 0 4.497013 -0.545596 -0.213157 9 6 0 5.885347 -0.432868 -0.269319 10 6 0 6.567914 0.357639 0.656222 11 6 0 5.848759 1.041895 1.639535 12 6 0 4.462487 0.930294 1.701078 13 1 0 3.912070 1.478848 2.458180 14 1 0 6.368685 1.671576 2.356907 15 1 0 7.650126 0.445735 0.608925 16 1 0 6.434504 -0.964594 -1.041978 17 1 0 3.974858 -1.152910 -0.943095 18 6 0 1.776308 -0.021190 3.309904 19 6 0 1.235327 0.919087 4.204241 20 6 0 1.588162 0.901417 5.553197 21 6 0 2.469797 -0.066657 6.037048 22 6 0 3.003155 -1.015107 5.161046 23 6 0 2.664473 -0.990259 3.809838 24 1 0 3.085058 -1.724434 3.129411 25 1 0 3.686355 -1.775422 5.529978 26 1 0 2.737716 -0.084030 7.090037 27 1 0 1.168334 1.643048 6.227439 28 1 0 0.545099 1.672646 3.837839 29 6 0 -1.179711 0.007689 2.249272 30 6 0 -2.186666 0.974837 2.080357 31 6 0 -3.307286 0.987041 2.908094 32 6 0 -3.449104 0.027672 3.913533 33 6 0 -2.457419 -0.938622 4.090719 34 6 0 -1.327333 -0.943724 3.273793 35 1 0 -0.558849 -1.696017 3.422126 36 1 0 -2.559342 -1.688690 4.870388 37 1 0 -4.325466 0.035206 4.556029 38 1 0 -4.071979 1.746037 2.766250 39 1 0 -2.081366 1.717516 1.295357 40 6 0 -1.103361 -0.107021 -0.965636 41 6 0 -1.041537 0.578325 -2.194204 42 6 0 -2.076969 0.471304 -3.121436 43 6 0 -3.189355 -0.326154 -2.849249 44 6 0 -3.256974 -1.023133 -1.640141 45 6 0 -2.226551 -0.917286 -0.710078 46 1 0 -2.281078 -1.475623 0.218556 47 1 0 -4.112063 -1.658233 -1.423547 48 1 0 -3.994240 -0.409765 -3.574748 49 1 0 -2.011516 1.012968 -4.061448 50 1 0 -0.176655 1.191180 -2.419308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359441 0.000000 3 C 2.357530 1.520901 0.000000 4 C 2.439298 2.357530 1.359441 0.000000 5 C 1.512612 2.303356 2.303356 1.512612 0.000000 6 O 2.438363 3.475163 3.475163 2.438363 1.216735 7 C 3.843457 3.807334 2.575818 1.470140 2.611751 8 C 4.535001 4.795191 3.748019 2.496756 3.105051 9 C 5.907386 6.121890 4.961269 3.778795 4.460360 10 C 6.610297 6.615128 5.290692 4.289123 5.243221 11 C 6.162922 5.947435 4.544465 3.787445 4.969131 12 C 4.865481 4.571209 3.175193 2.510608 3.802591 13 H 4.851178 4.324177 2.946590 2.725536 4.068820 14 H 6.993520 6.659523 5.234866 4.656746 5.891874 15 H 7.687256 7.699765 6.361453 5.375936 6.301410 16 H 6.589309 6.935423 5.870122 4.644100 5.115847 17 H 4.244776 4.736071 3.965988 2.702438 2.827394 18 C 3.756486 2.638187 1.477694 2.539882 3.754342 19 C 4.477321 3.234756 2.513399 3.656521 4.727182 20 C 5.845751 4.574102 3.792070 4.863527 6.050630 21 C 6.523059 5.290024 4.291908 5.216592 6.547506 22 C 6.056879 4.949908 3.782951 4.513247 5.893000 23 C 4.753408 3.752929 2.500307 3.171703 4.522824 24 H 4.720643 3.952727 2.699269 2.993308 4.284606 25 H 6.879098 5.842492 4.648524 5.223198 6.611929 26 H 7.600709 6.351526 5.378575 6.282380 7.630168 27 H 6.545656 5.268968 4.661401 5.755222 6.860240 28 H 4.221834 3.039298 2.728270 3.860017 4.668243 29 C 2.539882 1.477694 2.638187 3.756486 3.754342 30 C 3.171703 2.500307 3.752929 4.753408 4.522824 31 C 4.513247 3.782951 4.949908 6.056879 5.893000 32 C 5.216592 4.291908 5.290024 6.523059 6.547506 33 C 4.863527 3.792070 4.574102 5.845751 6.050630 34 C 3.656521 2.513399 3.234756 4.477321 4.727182 35 H 3.860017 2.728270 3.039298 4.221834 4.668243 36 H 5.755222 4.661401 5.268968 6.545656 6.860240 37 H 6.282380 5.378575 6.351526 7.600709 7.630168 38 H 5.223198 4.648524 5.842492 6.879098 6.611929 39 H 2.993308 2.699269 3.952727 4.720643 4.284606 40 C 1.470140 2.575818 3.807334 3.843457 2.611751 41 C 2.496756 3.748019 4.795191 4.535001 3.105051 42 C 3.778795 4.961269 6.121890 5.907386 4.460360 43 C 4.289123 5.290692 6.615128 6.610297 5.243221 44 C 3.787445 4.544465 5.947435 6.162922 4.969131 45 C 2.510608 3.175193 4.571209 4.865481 3.802591 46 H 2.725536 2.946590 4.324177 4.851178 4.068820 47 H 4.656746 5.234866 6.659523 6.993520 5.891874 48 H 5.375936 6.361453 7.699765 7.687256 6.301410 49 H 4.644100 5.870122 6.935423 6.589309 5.115847 50 H 2.702438 3.965988 4.736071 4.244776 2.827394 6 7 8 9 10 6 O 0.000000 7 C 3.029105 0.000000 8 C 3.020217 1.408154 0.000000 9 C 4.254870 2.435128 1.394035 0.000000 10 C 5.220040 2.819111 2.420803 1.395502 0.000000 11 C 5.223401 2.435625 2.789232 2.412465 1.397245 12 C 4.281732 1.408331 2.417383 2.786612 2.419190 13 H 4.754790 2.159259 3.402436 3.871399 3.399658 14 H 6.205900 3.415879 3.876111 3.399906 2.158344 15 H 6.202113 3.905932 3.405977 2.158171 1.086821 16 H 4.708182 3.415138 2.148575 1.086879 2.156381 17 H 2.497982 2.158071 1.083644 2.149977 3.400516 18 C 4.886105 3.217860 4.482097 5.464844 5.490449 19 C 5.882665 4.327008 5.683071 6.592664 6.429631 20 C 7.188152 5.300166 6.618617 7.358520 7.005283 21 C 7.637125 5.415437 6.588175 7.181251 6.777011 22 C 6.910216 4.589123 5.597688 6.175346 5.906385 23 C 5.537399 3.409112 4.443018 5.227259 5.196054 24 H 5.164330 3.065537 3.815237 4.589240 4.752050 25 H 7.552140 5.116004 5.929016 6.345854 6.050358 26 H 8.710172 6.394605 7.526274 8.011828 7.500631 27 H 8.000113 6.219384 7.573080 8.292618 7.864236 28 H 5.811204 4.698283 6.078551 7.058341 6.937307 29 C 4.886105 5.155590 6.212477 7.513484 7.917448 30 C 5.537399 6.146693 7.227965 8.524083 8.891106 31 C 6.910216 7.431307 8.543902 9.829374 10.148234 32 C 7.637125 7.861723 8.972123 10.239157 10.538483 33 C 7.188152 7.124355 8.187913 9.426953 9.743341 34 C 5.882665 5.766281 6.800024 8.052166 8.419035 35 H 5.811204 5.381264 6.332494 7.533258 7.915711 36 H 8.000113 7.743621 8.771615 9.965262 10.259311 37 H 8.710172 8.924588 10.045824 11.303264 11.574895 38 H 7.552140 8.241234 9.357140 10.635349 10.935593 39 H 5.164330 6.076865 7.118452 8.398862 8.778827 40 C 3.029105 5.173902 5.667694 7.030865 7.854603 41 C 3.020217 5.667694 5.988596 7.260125 8.128799 42 C 4.254870 7.030865 7.260125 8.505914 9.434916 43 C 5.220040 7.854603 8.128799 9.434916 10.390390 44 C 5.223401 7.512582 7.898647 9.263346 10.183724 45 C 4.281732 6.258279 6.752139 8.138293 8.990819 46 H 4.754790 6.276308 6.855205 8.247172 9.047489 47 H 6.205900 8.368641 8.764655 10.138144 11.065762 48 H 6.202113 8.911134 9.133461 10.417899 11.403908 49 H 4.708182 7.586874 7.720065 8.878689 9.812873 50 H 2.497982 5.184853 5.452217 6.633842 7.459417 11 12 13 14 15 11 C 0.000000 12 C 1.392118 0.000000 13 H 2.147527 1.084931 0.000000 14 H 1.086942 2.147836 2.466243 0.000000 15 H 2.159279 3.404209 4.296526 2.490024 0.000000 16 H 3.399942 3.873474 4.958244 4.301876 2.488422 17 H 3.872809 3.401348 4.301019 4.959650 4.297909 18 C 4.528260 3.272492 2.745365 4.986339 6.481902 19 C 5.279826 4.084179 3.244536 5.507290 7.368855 20 C 5.786983 4.806392 3.913197 5.801966 7.835872 21 C 5.655475 4.874973 4.156566 5.636153 7.520830 22 C 4.972903 4.229139 3.788328 5.138896 6.667099 23 C 4.356552 3.371683 3.078955 4.787229 6.096283 24 H 4.184537 3.314367 3.375725 4.786632 5.648215 25 H 5.267714 4.752236 4.480755 5.398617 6.697894 26 H 6.376070 5.748440 5.027504 6.218409 8.149677 27 H 6.581538 5.643351 4.665015 6.482707 8.661114 28 H 5.775742 4.523579 3.643832 6.008936 7.900165 29 C 7.130271 5.743355 5.304167 7.730355 8.991588 30 C 8.047787 6.660110 6.131179 8.588128 9.960298 31 C 9.243669 7.863173 7.250062 9.715802 11.209107 32 C 9.625486 8.264561 7.642699 10.075440 11.588276 33 C 8.883881 7.555682 7.005692 9.365860 10.779694 34 C 7.622977 6.285491 5.829702 8.179802 9.467148 35 H 7.192443 5.922274 5.567592 7.775995 8.938035 36 H 9.412262 8.136934 7.598106 9.865021 11.267168 37 H 10.631755 9.283321 8.622185 11.039869 12.615981 38 H 10.009313 8.639279 7.994457 10.448950 11.989687 39 H 7.966292 6.603510 6.109860 8.516593 9.838219 40 C 7.512582 6.258279 6.276308 8.368641 8.911134 41 C 7.898647 6.752139 6.855205 8.764655 9.133461 42 C 9.263346 8.138293 8.247172 10.138144 10.417899 43 C 10.183724 8.990819 9.047489 11.065762 11.403908 44 C 9.896210 8.635375 8.628518 10.765275 11.233018 45 C 8.635375 7.346458 7.311770 9.486130 10.057154 46 H 8.628518 7.311770 7.218025 9.449645 10.122886 47 H 10.765275 9.486130 9.449645 11.628651 12.120508 48 H 11.233018 10.057154 10.122886 12.120508 12.402672 49 H 9.710096 8.667540 8.821080 10.576237 10.746230 50 H 7.266506 6.210257 6.371053 8.116926 8.425224 16 17 18 19 20 16 H 0.000000 17 H 2.468825 0.000000 18 C 6.444197 4.919595 0.000000 19 C 7.622500 6.188156 1.405923 0.000000 20 C 8.394365 7.219307 2.432892 1.394449 0.000000 21 C 8.163198 7.222711 2.814304 2.419668 1.395908 22 C 7.089021 6.182535 2.433054 2.789588 2.414343 23 C 6.144421 4.932944 1.406366 2.417357 2.788581 24 H 5.403390 4.207575 2.155561 3.400731 3.874343 25 H 7.169405 6.509334 3.413845 3.876273 3.401238 26 H 8.976152 8.197819 3.900981 3.404590 2.157419 27 H 9.347554 8.192101 3.413404 2.149869 1.086680 28 H 8.090286 6.527200 2.159553 1.085595 2.150635 29 C 8.351882 6.173150 3.140673 3.238049 4.401794 30 C 9.372029 7.185607 4.267202 4.027906 5.129847 31 C 10.691792 8.511209 5.198164 4.724399 5.565008 32 C 11.100783 8.949628 5.260389 4.777345 5.368983 33 C 10.267012 8.170642 4.401794 4.135256 4.678815 34 C 8.881015 6.777842 3.238049 3.301973 4.135256 35 H 8.328877 6.317011 2.875865 3.266426 3.987202 36 H 10.787477 8.762387 4.900360 4.652286 4.937274 37 H 12.170219 10.027331 6.227973 5.641579 6.059345 38 H 11.499404 9.322807 6.133605 5.560500 6.365348 39 H 9.229132 7.065965 4.686486 4.483252 5.679847 40 C 7.586874 5.184853 5.155590 5.766281 7.124355 41 C 7.720065 5.452217 6.212477 6.800024 8.187913 42 C 8.878689 6.633842 7.513484 8.052166 9.426953 43 C 9.812873 7.459417 7.917448 8.419035 9.743341 44 C 9.710096 7.266506 7.130271 7.622977 8.883881 45 C 8.667540 6.210257 5.743355 6.285491 7.555682 46 H 8.821080 6.371053 5.304167 5.829702 7.005692 47 H 10.576237 8.116926 7.730355 8.179802 9.365860 48 H 10.746230 8.425224 8.991588 9.467148 10.779694 49 H 9.184944 7.088852 8.351882 8.881015 10.267012 50 H 7.088852 4.990895 6.173150 6.777842 8.170642 21 22 23 24 25 21 C 0.000000 22 C 1.396928 0.000000 23 C 2.418968 1.393229 0.000000 24 H 3.403106 2.153461 1.085765 0.000000 25 H 2.158011 1.086716 2.149327 2.475254 0.000000 26 H 1.086677 2.158325 3.403869 4.300945 2.488877 27 H 2.157115 3.401404 3.875246 4.961002 4.302652 28 H 3.400906 3.875169 3.403467 4.300397 4.961854 29 C 5.260389 5.198164 4.267202 4.686486 6.133605 30 C 6.198610 6.354900 5.512372 6.014785 7.345487 31 C 6.653971 6.993287 6.354900 6.947168 7.963447 32 C 6.289007 6.653971 6.198610 6.810287 7.535172 33 C 5.368983 5.565008 5.129847 5.679847 6.365348 34 C 4.777345 4.724399 4.027906 4.483252 5.560500 35 H 4.320339 4.021859 3.322381 3.655755 4.740369 36 H 5.411500 5.610666 5.375948 5.906906 6.281028 37 H 6.955530 7.428182 7.104057 7.749028 8.271410 38 H 7.535172 7.963447 7.345487 7.962364 8.957154 39 H 6.810287 6.947168 6.014785 6.473230 7.962364 40 C 7.861723 7.431307 6.146693 6.076865 8.241234 41 C 8.972123 8.543902 7.227965 7.118452 9.357140 42 C 10.239157 9.829374 8.524083 8.398862 10.635349 43 C 10.538483 10.148234 8.891106 8.778827 10.935593 44 C 9.625486 9.243669 8.047787 7.966292 10.009313 45 C 8.264561 7.863173 6.660110 6.603510 8.639279 46 H 7.642699 7.250062 6.131179 6.109860 7.994457 47 H 10.075440 9.715802 8.588128 8.516593 10.448950 48 H 11.588276 11.209107 9.960298 9.838219 11.989687 49 H 11.100783 10.691792 9.372029 9.229132 11.499404 50 H 8.949628 8.511209 7.185607 7.065965 9.322807 26 27 28 29 30 26 H 0.000000 27 H 2.487937 0.000000 28 H 4.297705 2.469714 0.000000 29 C 6.227973 4.900360 2.875865 0.000000 30 C 7.104057 5.375948 3.322381 1.406366 0.000000 31 C 7.428182 5.610666 4.021859 2.433054 1.393229 32 C 6.955530 5.411500 4.320339 2.814304 2.418968 33 C 6.059345 4.937274 3.987202 2.432892 2.788581 34 C 5.641579 4.652286 3.266426 1.405923 2.417357 35 H 5.188392 4.690660 3.569231 2.159553 3.403467 36 H 5.963271 5.180505 4.690660 3.413404 3.875246 37 H 7.504928 5.963271 5.188392 3.900981 3.403869 38 H 8.271410 6.281028 4.740369 3.413845 2.149327 39 H 7.749028 5.906906 3.655755 2.155561 1.085765 40 C 8.924588 7.743621 5.381264 3.217860 3.409112 41 C 10.045824 8.771615 6.332494 4.482097 4.443018 42 C 11.303264 9.965262 7.533258 5.464844 5.227259 43 C 11.574895 10.259311 7.915711 5.490449 5.196054 44 C 10.631755 9.412262 7.192443 4.528260 4.356552 45 C 9.283321 8.136934 5.922274 3.272492 3.371683 46 H 8.622185 7.598106 5.567592 2.745365 3.078955 47 H 11.039869 9.865021 7.775995 4.986339 4.787229 48 H 12.615981 11.267168 8.938035 6.481902 6.096283 49 H 12.170219 10.787477 8.328877 6.444197 6.144421 50 H 10.027331 8.762387 6.317011 4.919595 4.932944 31 32 33 34 35 31 C 0.000000 32 C 1.396928 0.000000 33 C 2.414343 1.395908 0.000000 34 C 2.789588 2.419668 1.394449 0.000000 35 H 3.875169 3.400906 2.150635 1.085595 0.000000 36 H 3.401404 2.157115 1.086680 2.149869 2.469714 37 H 2.158325 1.086677 2.157419 3.404590 4.297705 38 H 1.086716 2.158011 3.401238 3.876273 4.961854 39 H 2.153461 3.403106 3.874343 3.400731 4.300397 40 C 4.589123 5.415437 5.300166 4.327008 4.698283 41 C 5.597688 6.588175 6.618617 5.683071 6.078551 42 C 6.175346 7.181251 7.358520 6.592664 7.058341 43 C 5.906385 6.777011 7.005283 6.429631 6.937307 44 C 4.972903 5.655475 5.786983 5.279826 5.775742 45 C 4.229139 4.874973 4.806392 4.084179 4.523579 46 H 3.788328 4.156566 3.913197 3.244536 3.643832 47 H 5.138896 5.636153 5.801966 5.507290 6.008936 48 H 6.667099 7.520830 7.835872 7.368855 7.900165 49 H 7.089021 8.163198 8.394365 7.622500 8.090286 50 H 6.182535 7.222711 7.219307 6.188156 6.527200 36 37 38 39 40 36 H 0.000000 37 H 2.487937 0.000000 38 H 4.302652 2.488877 0.000000 39 H 4.961002 4.300945 2.475254 0.000000 40 C 6.219384 6.394605 5.116004 3.065537 0.000000 41 C 7.573080 7.526274 5.929016 3.815237 1.408154 42 C 8.292618 8.011828 6.345854 4.589240 2.435128 43 C 7.864236 7.500631 6.050358 4.752050 2.819111 44 C 6.581538 6.376070 5.267714 4.184537 2.435625 45 C 5.643351 5.748440 4.752236 3.314367 1.408331 46 H 4.665015 5.027504 4.480755 3.375725 2.159259 47 H 6.482707 6.218409 5.398617 4.786632 3.415879 48 H 8.661114 8.149677 6.697894 5.648215 3.905932 49 H 9.347554 8.976152 7.169405 5.403390 3.415138 50 H 8.192101 8.197819 6.509334 4.207575 2.158071 41 42 43 44 45 41 C 0.000000 42 C 1.394035 0.000000 43 C 2.420803 1.395502 0.000000 44 C 2.789232 2.412465 1.397245 0.000000 45 C 2.417383 2.786612 2.419190 1.392118 0.000000 46 H 3.402436 3.871399 3.399658 2.147527 1.084931 47 H 3.876111 3.399906 2.158344 1.086942 2.147836 48 H 3.405977 2.158171 1.086821 2.159279 3.404209 49 H 2.148575 1.086879 2.156381 3.399942 3.873474 50 H 1.083644 2.149977 3.400516 3.872809 3.401348 46 47 48 49 50 46 H 0.000000 47 H 2.466243 0.000000 48 H 4.296526 2.490024 0.000000 49 H 4.958244 4.301876 2.488422 0.000000 50 H 4.301019 4.959650 4.297909 2.468825 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.219649 1.037599 2 6 0 0.004357 -0.760438 -0.241926 3 6 0 -0.004357 0.760438 -0.241926 4 6 0 0.000000 1.219649 1.037599 5 6 0 0.000000 0.000000 1.932278 6 8 0 0.000000 0.000000 3.149013 7 6 0 0.102126 2.584934 1.573209 8 6 0 -0.578813 2.937822 2.754180 9 6 0 -0.476317 4.226200 3.276587 10 6 0 0.312191 5.185806 2.640319 11 6 0 1.004784 4.845013 1.475643 12 6 0 0.903417 3.560400 0.948874 13 1 0 1.458365 3.301234 0.053363 14 1 0 1.632980 5.580301 0.979494 15 1 0 0.392299 6.188915 3.050851 16 1 0 -1.014477 4.479021 4.186406 17 1 0 -1.184667 2.196320 3.261525 18 6 0 -0.023437 1.570161 -1.477872 19 6 0 0.923593 1.368478 -2.497224 20 6 0 0.907693 2.156136 -3.647802 21 6 0 -0.065181 3.143828 -3.810712 22 6 0 -1.020270 3.344483 -2.811236 23 6 0 -0.997302 2.569426 -1.653718 24 1 0 -1.736679 2.731231 -0.875242 25 1 0 -1.784323 4.107779 -2.931872 26 1 0 -0.081117 3.751587 -4.711401 27 1 0 1.654501 1.992997 -4.420161 28 1 0 1.680950 0.599383 -2.381379 29 6 0 0.023437 -1.570161 -1.477872 30 6 0 0.997302 -2.569426 -1.653718 31 6 0 1.020270 -3.344483 -2.811236 32 6 0 0.065181 -3.143828 -3.810712 33 6 0 -0.907693 -2.156136 -3.647802 34 6 0 -0.923593 -1.368478 -2.497224 35 1 0 -1.680950 -0.599383 -2.381379 36 1 0 -1.654501 -1.992997 -4.420161 37 1 0 0.081117 -3.751587 -4.711401 38 1 0 1.784323 -4.107779 -2.931872 39 1 0 1.736679 -2.731231 -0.875242 40 6 0 -0.102126 -2.584934 1.573209 41 6 0 0.578813 -2.937822 2.754180 42 6 0 0.476317 -4.226200 3.276587 43 6 0 -0.312191 -5.185806 2.640319 44 6 0 -1.004784 -4.845013 1.475643 45 6 0 -0.903417 -3.560400 0.948874 46 1 0 -1.458365 -3.301234 0.053363 47 1 0 -1.632980 -5.580301 0.979494 48 1 0 -0.392299 -6.188915 3.050851 49 1 0 1.014477 -4.479021 4.186406 50 1 0 1.184667 -2.196320 3.261525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2042973 0.1356894 0.0867348 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.8870185218 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.33856304 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15103 -10.27650 -10.21761 -10.21739 -10.20740 Alpha occ. eigenvalues -- -10.20740 -10.19816 -10.19815 -10.19779 -10.19778 Alpha occ. eigenvalues -- -10.19709 -10.19709 -10.19694 -10.19693 -10.19632 Alpha occ. eigenvalues -- -10.19632 -10.19594 -10.19594 -10.19556 -10.19556 Alpha occ. eigenvalues -- -10.18614 -10.18614 -10.18531 -10.18531 -10.18476 Alpha occ. eigenvalues -- -10.18476 -10.18401 -10.18401 -10.18272 -10.18272 Alpha occ. eigenvalues -- -1.04569 -0.88613 -0.86084 -0.85421 -0.85012 Alpha occ. eigenvalues -- -0.83943 -0.78526 -0.76716 -0.75427 -0.75023 Alpha occ. eigenvalues -- -0.74928 -0.74240 -0.73823 -0.73808 -0.69398 Alpha occ. eigenvalues -- -0.66607 -0.62566 -0.61497 -0.60877 -0.60852 Alpha occ. eigenvalues -- -0.59889 -0.59807 -0.58335 -0.58213 -0.54503 Alpha occ. eigenvalues -- -0.53455 -0.52412 -0.51237 -0.49423 -0.49273 Alpha occ. eigenvalues -- -0.47772 -0.46422 -0.45880 -0.45782 -0.45555 Alpha occ. eigenvalues -- -0.44826 -0.44424 -0.43925 -0.43316 -0.42620 Alpha occ. eigenvalues -- -0.42525 -0.41838 -0.41711 -0.41632 -0.41139 Alpha occ. eigenvalues -- -0.40938 -0.40103 -0.39863 -0.37375 -0.36957 Alpha occ. eigenvalues -- -0.36233 -0.36116 -0.35376 -0.35278 -0.35133 Alpha occ. eigenvalues -- -0.34923 -0.34455 -0.33929 -0.33838 -0.33492 Alpha occ. eigenvalues -- -0.31918 -0.28083 -0.26957 -0.26022 -0.25630 Alpha occ. eigenvalues -- -0.25198 -0.24542 -0.24305 -0.23993 -0.23224 Alpha occ. eigenvalues -- -0.19902 Alpha virt. eigenvalues -- -0.09908 -0.02370 -0.01218 -0.00724 -0.00244 Alpha virt. eigenvalues -- 0.00046 0.00409 0.00941 0.01009 0.08028 Alpha virt. eigenvalues -- 0.08961 0.09130 0.09964 0.10226 0.10357 Alpha virt. eigenvalues -- 0.13873 0.14063 0.14467 0.14924 0.15011 Alpha virt. eigenvalues -- 0.15173 0.15507 0.15757 0.16265 0.16641 Alpha virt. eigenvalues -- 0.16727 0.17084 0.17991 0.18242 0.18472 Alpha virt. eigenvalues -- 0.18557 0.18968 0.19147 0.19973 0.20591 Alpha virt. eigenvalues -- 0.22160 0.23541 0.25167 0.25993 0.27907 Alpha virt. eigenvalues -- 0.28506 0.29102 0.29357 0.29962 0.30016 Alpha virt. eigenvalues -- 0.30368 0.31018 0.31136 0.31726 0.31776 Alpha virt. eigenvalues -- 0.32189 0.33632 0.34746 0.35093 0.35823 Alpha virt. eigenvalues -- 0.36584 0.38286 0.39511 0.42406 0.44250 Alpha virt. eigenvalues -- 0.44891 0.47711 0.47866 0.48233 0.48714 Alpha virt. eigenvalues -- 0.49830 0.50359 0.50750 0.52383 0.52735 Alpha virt. eigenvalues -- 0.53254 0.53631 0.53857 0.54219 0.54278 Alpha virt. eigenvalues -- 0.54766 0.56016 0.56114 0.56412 0.56517 Alpha virt. eigenvalues -- 0.56985 0.57275 0.57925 0.58189 0.58402 Alpha virt. eigenvalues -- 0.58794 0.59134 0.59379 0.59532 0.59757 Alpha virt. eigenvalues -- 0.60104 0.60122 0.60502 0.61009 0.61114 Alpha virt. eigenvalues -- 0.61169 0.61443 0.61742 0.61854 0.62158 Alpha virt. eigenvalues -- 0.62498 0.62581 0.62816 0.62991 0.63435 Alpha virt. eigenvalues -- 0.63615 0.64229 0.64830 0.64951 0.67107 Alpha virt. eigenvalues -- 0.67566 0.68289 0.68579 0.68813 0.68940 Alpha virt. eigenvalues -- 0.69021 0.71485 0.73497 0.75226 0.76928 Alpha virt. eigenvalues -- 0.77232 0.77954 0.80062 0.80288 0.81558 Alpha virt. eigenvalues -- 0.82219 0.82438 0.83235 0.83447 0.83651 Alpha virt. eigenvalues -- 0.83849 0.84071 0.84368 0.84414 0.84969 Alpha virt. eigenvalues -- 0.85517 0.85591 0.85647 0.86502 0.87030 Alpha virt. eigenvalues -- 0.89271 0.89643 0.90002 0.90247 0.90675 Alpha virt. eigenvalues -- 0.90972 0.91858 0.91978 0.92719 0.94801 Alpha virt. eigenvalues -- 0.94945 0.95457 0.95938 0.96370 0.96844 Alpha virt. eigenvalues -- 0.97459 0.98188 0.98719 0.99467 1.00275 Alpha virt. eigenvalues -- 1.00628 1.01463 1.02125 1.02203 1.03568 Alpha virt. eigenvalues -- 1.03848 1.05076 1.05201 1.09147 1.10169 Alpha virt. eigenvalues -- 1.10272 1.11628 1.12754 1.13489 1.13817 Alpha virt. eigenvalues -- 1.14239 1.14871 1.15365 1.16347 1.17581 Alpha virt. eigenvalues -- 1.18021 1.18367 1.19205 1.20303 1.21946 Alpha virt. eigenvalues -- 1.22297 1.24419 1.25455 1.25791 1.26258 Alpha virt. eigenvalues -- 1.26669 1.27293 1.27978 1.33280 1.34008 Alpha virt. eigenvalues -- 1.35165 1.35432 1.38165 1.39218 1.40313 Alpha virt. eigenvalues -- 1.41368 1.41849 1.43100 1.43842 1.44171 Alpha virt. eigenvalues -- 1.44628 1.45226 1.45371 1.45919 1.46318 Alpha virt. eigenvalues -- 1.47042 1.47920 1.48188 1.48714 1.49123 Alpha virt. eigenvalues -- 1.49642 1.49895 1.50019 1.50163 1.50824 Alpha virt. eigenvalues -- 1.51038 1.51818 1.52068 1.52091 1.54352 Alpha virt. eigenvalues -- 1.57884 1.60817 1.65051 1.66384 1.68490 Alpha virt. eigenvalues -- 1.71010 1.72463 1.73527 1.75695 1.75790 Alpha virt. eigenvalues -- 1.79568 1.79995 1.80696 1.81245 1.81488 Alpha virt. eigenvalues -- 1.82209 1.82760 1.83400 1.83556 1.85769 Alpha virt. eigenvalues -- 1.86557 1.89240 1.89521 1.90503 1.91874 Alpha virt. eigenvalues -- 1.92185 1.92698 1.93156 1.93157 1.93937 Alpha virt. eigenvalues -- 1.94656 1.96411 1.97499 1.98097 1.98793 Alpha virt. eigenvalues -- 1.98927 1.99173 2.01882 2.04158 2.04186 Alpha virt. eigenvalues -- 2.04210 2.06296 2.06487 2.06721 2.07314 Alpha virt. eigenvalues -- 2.09525 2.10086 2.13543 2.13914 2.13918 Alpha virt. eigenvalues -- 2.14302 2.14874 2.14960 2.15552 2.15557 Alpha virt. eigenvalues -- 2.16256 2.16331 2.17376 2.17394 2.19142 Alpha virt. eigenvalues -- 2.20391 2.21856 2.22193 2.25291 2.25416 Alpha virt. eigenvalues -- 2.27369 2.29048 2.30151 2.30338 2.30442 Alpha virt. eigenvalues -- 2.31189 2.31483 2.31866 2.32171 2.32720 Alpha virt. eigenvalues -- 2.36352 2.36432 2.37490 2.38681 2.38691 Alpha virt. eigenvalues -- 2.41755 2.43467 2.44332 2.46786 2.50863 Alpha virt. eigenvalues -- 2.52312 2.55748 2.58394 2.58603 2.59113 Alpha virt. eigenvalues -- 2.59116 2.60172 2.60899 2.61495 2.63714 Alpha virt. eigenvalues -- 2.64312 2.64970 2.65167 2.65768 2.67021 Alpha virt. eigenvalues -- 2.68058 2.68924 2.71484 2.71834 2.72820 Alpha virt. eigenvalues -- 2.73667 2.73879 2.74568 2.74989 2.75698 Alpha virt. eigenvalues -- 2.76445 2.76955 2.77389 2.77904 2.80407 Alpha virt. eigenvalues -- 2.80696 2.82836 2.85328 2.86592 2.88950 Alpha virt. eigenvalues -- 2.91183 2.91317 2.98943 3.00342 3.05977 Alpha virt. eigenvalues -- 3.10244 3.15240 3.16185 3.20087 3.34498 Alpha virt. eigenvalues -- 3.39731 3.40916 3.43856 3.45223 3.98550 Alpha virt. eigenvalues -- 4.08664 4.09050 4.09220 4.09629 4.09956 Alpha virt. eigenvalues -- 4.11947 4.12742 4.13715 4.13945 4.15095 Alpha virt. eigenvalues -- 4.17373 4.17916 4.21026 4.23413 4.30458 Alpha virt. eigenvalues -- 4.33207 4.33750 4.35317 4.35835 4.38562 Alpha virt. eigenvalues -- 4.39384 4.41498 4.50991 4.59660 4.66904 Alpha virt. eigenvalues -- 4.69645 4.69722 4.82017 4.84222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.386356 0.440579 -0.000968 -0.146899 0.267786 -0.074876 2 C 0.440579 5.194606 0.306545 -0.000968 -0.022891 0.005541 3 C -0.000968 0.306545 5.194606 0.440579 -0.022891 0.005541 4 C -0.146899 -0.000968 0.440579 5.386356 0.267786 -0.074876 5 C 0.267786 -0.022891 -0.022891 0.267786 4.720576 0.523243 6 O -0.074876 0.005541 0.005541 -0.074876 0.523243 8.062920 7 C 0.008456 0.006922 -0.074823 0.329593 -0.052631 -0.006440 8 C 0.000589 -0.000441 0.008210 -0.037180 -0.008077 0.000908 9 C -0.000002 0.000002 -0.000172 0.005566 0.000358 0.000044 10 C 0.000000 -0.000000 0.000013 0.000765 0.000002 0.000003 11 C 0.000000 -0.000001 0.000399 0.006944 -0.000098 -0.000001 12 C -0.000279 0.000313 -0.014696 -0.044194 0.003560 -0.000145 13 H 0.000021 -0.000089 0.001545 -0.010289 -0.000067 0.000001 14 H -0.000000 0.000000 -0.000004 -0.000219 0.000001 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000002 0.000000 0.000000 16 H 0.000000 -0.000000 0.000001 -0.000184 -0.000005 -0.000005 17 H 0.000100 0.000005 -0.000126 -0.011861 0.003030 0.009409 18 C 0.010321 -0.065961 0.316137 -0.086644 0.007233 -0.000050 19 C 0.000315 -0.006247 -0.038275 0.002759 -0.000287 0.000000 20 C 0.000004 0.000225 0.005263 -0.000112 0.000001 -0.000000 21 C -0.000000 0.000010 0.000844 0.000028 0.000000 -0.000000 22 C 0.000002 -0.000104 0.006466 0.000488 0.000000 -0.000000 23 C -0.000302 0.003135 -0.041296 -0.007451 0.000159 -0.000000 24 H 0.000017 0.000077 -0.007854 0.002403 -0.000084 0.000001 25 H -0.000000 0.000001 -0.000207 -0.000006 -0.000000 0.000000 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000196 0.000000 -0.000000 0.000000 28 H -0.000219 0.000657 -0.007076 0.000124 0.000018 0.000000 29 C -0.086644 0.316137 -0.065961 0.010321 0.007233 -0.000050 30 C -0.007451 -0.041296 0.003135 -0.000302 0.000159 -0.000000 31 C 0.000488 0.006466 -0.000104 0.000002 0.000000 -0.000000 32 C 0.000028 0.000844 0.000010 -0.000000 0.000000 -0.000000 33 C -0.000112 0.005263 0.000225 0.000004 0.000001 -0.000000 34 C 0.002759 -0.038275 -0.006247 0.000315 -0.000287 0.000000 35 H 0.000124 -0.007076 0.000657 -0.000219 0.000018 0.000000 36 H 0.000000 -0.000196 -0.000000 0.000000 -0.000000 0.000000 37 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000006 -0.000207 0.000001 -0.000000 -0.000000 0.000000 39 H 0.002403 -0.007854 0.000077 0.000017 -0.000084 0.000001 40 C 0.329593 -0.074823 0.006922 0.008456 -0.052631 -0.006440 41 C -0.037180 0.008210 -0.000441 0.000589 -0.008077 0.000908 42 C 0.005566 -0.000172 0.000002 -0.000002 0.000358 0.000044 43 C 0.000765 0.000013 -0.000000 0.000000 0.000002 0.000003 44 C 0.006944 0.000399 -0.000001 0.000000 -0.000098 -0.000001 45 C -0.044194 -0.014696 0.000313 -0.000279 0.003560 -0.000145 46 H -0.010289 0.001545 -0.000089 0.000021 -0.000067 0.000001 47 H -0.000219 -0.000004 0.000000 -0.000000 0.000001 -0.000000 48 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 49 H -0.000184 0.000001 -0.000000 0.000000 -0.000005 -0.000005 50 H -0.011861 -0.000126 0.000005 0.000100 0.003030 0.009409 7 8 9 10 11 12 1 C 0.008456 0.000589 -0.000002 0.000000 0.000000 -0.000279 2 C 0.006922 -0.000441 0.000002 -0.000000 -0.000001 0.000313 3 C -0.074823 0.008210 -0.000172 0.000013 0.000399 -0.014696 4 C 0.329593 -0.037180 0.005566 0.000765 0.006944 -0.044194 5 C -0.052631 -0.008077 0.000358 0.000002 -0.000098 0.003560 6 O -0.006440 0.000908 0.000044 0.000003 -0.000001 -0.000145 7 C 4.784322 0.506957 -0.011635 -0.033492 -0.013271 0.530983 8 C 0.506957 4.994559 0.510186 -0.035702 -0.044617 -0.062668 9 C -0.011635 0.510186 4.882554 0.545589 -0.025209 -0.045126 10 C -0.033492 -0.035702 0.545589 4.859645 0.544466 -0.037344 11 C -0.013271 -0.044617 -0.025209 0.544466 4.879331 0.517397 12 C 0.530983 -0.062668 -0.045126 -0.037344 0.517397 4.989536 13 H -0.041017 0.005925 0.000271 0.004769 -0.043313 0.351486 14 H 0.003476 0.000792 0.004591 -0.043616 0.356600 -0.038542 15 H 0.000494 0.004816 -0.043308 0.358676 -0.043797 0.004978 16 H 0.003436 -0.038516 0.357958 -0.044081 0.004631 0.000780 17 H -0.038369 0.354162 -0.042831 0.004737 0.000255 0.005980 18 C -0.010056 0.000369 -0.000010 0.000002 -0.000006 -0.000727 19 C 0.000632 0.000006 -0.000000 0.000000 -0.000003 -0.001623 20 C -0.000016 -0.000000 -0.000000 0.000000 0.000003 -0.000078 21 C 0.000005 0.000000 -0.000000 -0.000000 -0.000003 0.000053 22 C -0.000118 -0.000011 0.000001 0.000001 -0.000074 -0.000083 23 C -0.000217 -0.000483 0.000002 0.000007 -0.000065 0.000770 24 H 0.003179 0.000522 0.000009 -0.000002 -0.000153 -0.000064 25 H -0.000002 0.000000 -0.000000 -0.000000 0.000002 0.000008 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 -0.000001 28 H -0.000016 0.000000 -0.000000 0.000000 0.000001 -0.000003 29 C -0.000041 -0.000000 -0.000000 0.000000 -0.000000 0.000002 30 C -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 C 0.000000 0.000000 -0.000000 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 -0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 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-0.000000 0.000000 0.000000 0.000100 0.010321 2 C -0.000089 0.000000 0.000000 -0.000000 0.000005 -0.065961 3 C 0.001545 -0.000004 -0.000000 0.000001 -0.000126 0.316137 4 C -0.010289 -0.000219 0.000002 -0.000184 -0.011861 -0.086644 5 C -0.000067 0.000001 0.000000 -0.000005 0.003030 0.007233 6 O 0.000001 -0.000000 0.000000 -0.000005 0.009409 -0.000050 7 C -0.041017 0.003476 0.000494 0.003436 -0.038369 -0.010056 8 C 0.005925 0.000792 0.004816 -0.038516 0.354162 0.000369 9 C 0.000271 0.004591 -0.043308 0.357958 -0.042831 -0.000010 10 C 0.004769 -0.043616 0.358676 -0.044081 0.004737 0.000002 11 C -0.043313 0.356600 -0.043797 0.004631 0.000255 -0.000006 12 C 0.351486 -0.038542 0.004978 0.000780 0.005980 -0.000727 13 H 0.588693 -0.005553 -0.000172 0.000016 -0.000159 0.005693 14 H -0.005553 0.599163 -0.005556 -0.000188 0.000016 -0.000001 15 H -0.000172 -0.005556 0.601408 -0.005577 -0.000164 -0.000000 16 H 0.000016 -0.000188 -0.005577 0.596650 -0.005500 0.000000 17 H -0.000159 0.000016 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H -0.000000 0.000000 15 H 0.000000 -0.000000 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 C 0.000000 0.000001 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 C -0.000000 -0.000000 24 H -0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 0.000000 27 H -0.000000 -0.000000 28 H -0.000000 -0.000000 29 C 0.000000 -0.000000 30 C -0.000000 -0.000004 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 H 0.000000 -0.000000 36 H -0.000000 0.000000 37 H 0.000000 -0.000000 38 H 0.000000 -0.000000 39 H -0.000000 0.000012 40 C 0.003436 -0.038369 41 C -0.038516 0.354162 42 C 0.357958 -0.042831 43 C -0.044081 0.004737 44 C 0.004631 0.000255 45 C 0.000780 0.005980 46 H 0.000016 -0.000159 47 H -0.000188 0.000016 48 H -0.005577 -0.000164 49 H 0.596650 -0.005500 50 H -0.005500 0.571562 Mulliken charges: 1 1 C -0.041534 2 C -0.016069 3 C -0.016069 4 C -0.041534 5 C 0.360162 6 O -0.454944 7 C 0.103716 8 C -0.160311 9 C -0.138836 10 C -0.124437 11 C -0.139416 12 C -0.160272 13 H 0.140163 14 H 0.129031 15 H 0.128201 16 H 0.130584 17 H 0.149743 18 C 0.050261 19 C -0.151654 20 C -0.136092 21 C -0.124059 22 C -0.136527 23 C -0.148804 24 H 0.146193 25 H 0.135661 26 H 0.133407 27 H 0.135081 28 H 0.143363 29 C 0.050261 30 C -0.148804 31 C -0.136527 32 C -0.124059 33 C -0.136092 34 C -0.151654 35 H 0.143363 36 H 0.135081 37 H 0.133407 38 H 0.135661 39 H 0.146193 40 C 0.103716 41 C -0.160311 42 C -0.138836 43 C -0.124437 44 C -0.139416 45 C -0.160272 46 H 0.140163 47 H 0.129031 48 H 0.128201 49 H 0.130584 50 H 0.149743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041534 2 C -0.016069 3 C -0.016069 4 C -0.041534 5 C 0.360162 6 O -0.454944 7 C 0.103716 8 C -0.010568 9 C -0.008253 10 C 0.003763 11 C -0.010385 12 C -0.020109 18 C 0.050261 19 C -0.008291 20 C -0.001011 21 C 0.009348 22 C -0.000866 23 C -0.002611 29 C 0.050261 30 C -0.002611 31 C -0.000866 32 C 0.009348 33 C -0.001011 34 C -0.008291 40 C 0.103716 41 C -0.010568 42 C -0.008253 43 C 0.003763 44 C -0.010385 45 C -0.020109 Electronic spatial extent (au): = 12024.7285 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.6769 Tot= 3.6769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -165.9106 YY= -153.2139 ZZ= -164.3543 XY= -2.6339 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7510 YY= 7.9457 ZZ= -3.1947 XY= -2.6339 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -54.2180 XYY= 0.0000 XXY= 0.0000 XXZ= -7.5513 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.3006 XYZ= -9.4365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.2379 YYYY= -9028.5996 ZZZZ= -6013.8378 XXXY= -123.6575 XXXZ= 0.0000 YYYX= -41.7008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1714.5928 XXZZ= -1134.4312 YYZZ= -2311.0014 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -117.0143 N-N= 2.607887018522D+03 E-N=-7.979682979468D+03 KE= 1.180785117477D+03 Symmetry A KE= 6.377040650461D+02 Symmetry B KE= 5.430810524313D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012046 0.000007957 0.000003945 2 6 -0.000096526 -0.000023369 -0.000019103 3 6 0.000086562 0.000023207 0.000046870 4 6 0.000006818 -0.000008041 0.000010622 5 6 0.000004142 0.000000067 -0.000011543 6 8 0.000003440 0.000000056 -0.000009585 7 6 -0.000044306 0.000021641 -0.000039614 8 6 -0.000008007 0.000009204 0.000048962 9 6 -0.000008039 -0.000023913 -0.000000516 10 6 0.000021133 -0.000001467 -0.000002282 11 6 0.000006323 -0.000012677 -0.000032375 12 6 0.000011748 -0.000002481 0.000013749 13 1 0.000017675 0.000022724 0.000003243 14 1 -0.000001799 -0.000005674 0.000005278 15 1 -0.000003810 0.000003805 0.000000207 16 1 -0.000007427 0.000000291 0.000002343 17 1 0.000005977 -0.000006824 0.000006778 18 6 -0.000041007 0.000052815 0.000005088 19 6 -0.000047152 0.000016559 -0.000009825 20 6 -0.000020238 -0.000007901 0.000027506 21 6 -0.000026959 -0.000036944 0.000000594 22 6 0.000022308 -0.000029291 -0.000008015 23 6 0.000059065 0.000013336 -0.000046213 24 1 -0.000016788 0.000015521 0.000012850 25 1 0.000003274 0.000013222 -0.000001944 26 1 -0.000004262 0.000000840 -0.000002732 27 1 0.000009431 0.000001522 -0.000006767 28 1 0.000007381 -0.000039259 -0.000011754 29 6 0.000028610 -0.000053016 0.000029457 30 6 -0.000016156 -0.000012642 -0.000073358 31 6 -0.000012230 0.000029454 -0.000020068 32 6 0.000020294 0.000036837 0.000017979 33 6 -0.000001898 0.000007543 0.000034177 34 6 0.000042701 -0.000016631 0.000022227 35 1 0.000001632 0.000039405 -0.000013361 36 1 -0.000002971 -0.000001418 -0.000011235 37 1 0.000005030 -0.000000827 0.000000593 38 1 -0.000001242 -0.000013189 -0.000003718 39 1 0.000004844 -0.000015714 0.000020432 40 6 0.000059463 -0.000021396 -0.000002625 41 6 -0.000024917 -0.000009737 0.000042784 42 6 0.000006445 0.000023888 0.000004959 43 6 -0.000014865 0.000001569 -0.000015183 44 6 0.000015658 0.000013032 -0.000028876 45 6 -0.000017819 0.000002383 0.000003167 46 1 -0.000015620 -0.000022691 -0.000008968 47 1 -0.000001989 0.000005613 0.000005276 48 1 0.000002822 -0.000003821 0.000002543 49 1 0.000004243 -0.000000343 0.000006528 50 1 -0.000008948 0.000006776 0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096526 RMS 0.000023474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141452 RMS 0.000032867 Search for a local minimum. Step number 1 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01058 0.01061 0.01061 0.01119 Eigenvalues --- 0.01161 0.01161 0.01397 0.01491 0.01718 Eigenvalues --- 0.01718 0.01722 0.01732 0.01732 0.01902 Eigenvalues --- 0.02003 0.02003 0.02026 0.02026 0.02068 Eigenvalues --- 0.02068 0.02080 0.02080 0.02088 0.02088 Eigenvalues --- 0.02095 0.02095 0.02129 0.02129 0.02130 Eigenvalues --- 0.02130 0.02136 0.02136 0.02136 0.02136 Eigenvalues --- 0.02146 0.02146 0.02149 0.02149 0.02153 Eigenvalues --- 0.02153 0.02157 0.02157 0.02158 0.02158 Eigenvalues --- 0.02164 0.02164 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21999 0.21999 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23465 0.23465 0.23470 0.23470 0.24822 Eigenvalues --- 0.24853 0.24972 0.24988 0.24988 0.24989 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.29394 0.30664 0.30734 0.34835 0.34835 Eigenvalues --- 0.35168 0.35168 0.35176 0.35176 0.35183 Eigenvalues --- 0.35183 0.35195 0.35195 0.35199 0.35199 Eigenvalues --- 0.35200 0.35200 0.35307 0.35307 0.35327 Eigenvalues --- 0.35327 0.35405 0.35405 0.35558 0.35558 Eigenvalues --- 0.35723 0.35723 0.41209 0.41209 0.41393 Eigenvalues --- 0.41393 0.41677 0.41677 0.41752 0.41752 Eigenvalues --- 0.44900 0.44900 0.45084 0.45084 0.45433 Eigenvalues --- 0.45433 0.45541 0.45541 0.46317 0.46317 Eigenvalues --- 0.46355 0.46355 0.46667 0.46667 0.46810 Eigenvalues --- 0.46810 0.49088 0.52504 0.96845 RFO step: Lambda=-9.41326528D-06 EMin= 5.99118173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00882430 RMS(Int)= 0.00002211 Iteration 2 RMS(Cart)= 0.00004155 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 7.38D-11 for atom 38. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56897 -0.00001 0.00000 -0.00001 -0.00001 2.56896 R2 2.85842 0.00002 0.00000 0.00004 0.00004 2.85846 R3 2.77816 -0.00001 0.00000 -0.00003 -0.00003 2.77813 R4 2.87409 0.00002 0.00000 0.00008 0.00008 2.87417 R5 2.79244 -0.00005 0.00000 -0.00015 -0.00015 2.79228 R6 2.56897 -0.00001 0.00000 -0.00001 -0.00001 2.56896 R7 2.79244 -0.00005 0.00000 -0.00015 -0.00015 2.79228 R8 2.85842 0.00002 0.00000 0.00004 0.00004 2.85846 R9 2.77816 -0.00001 0.00000 -0.00003 -0.00003 2.77813 R10 2.29930 0.00001 0.00000 0.00001 0.00001 2.29931 R11 2.66103 -0.00003 0.00000 -0.00007 -0.00007 2.66096 R12 2.66136 0.00003 0.00000 0.00008 0.00008 2.66144 R13 2.63434 -0.00002 0.00000 -0.00005 -0.00005 2.63430 R14 2.04779 -0.00000 0.00000 -0.00001 -0.00001 2.04778 R15 2.63712 -0.00001 0.00000 -0.00003 -0.00003 2.63709 R16 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R17 2.64041 -0.00000 0.00000 -0.00000 -0.00000 2.64041 R18 2.05379 -0.00000 0.00000 -0.00001 -0.00001 2.05378 R19 2.63072 0.00002 0.00000 0.00005 0.00005 2.63078 R20 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R21 2.05022 0.00000 0.00000 0.00001 0.00001 2.05024 R22 2.65681 -0.00002 0.00000 -0.00005 -0.00005 2.65676 R23 2.65765 -0.00000 0.00000 -0.00001 -0.00001 2.65764 R24 2.63513 0.00002 0.00000 0.00004 0.00004 2.63517 R25 2.05148 -0.00003 0.00000 -0.00008 -0.00008 2.05140 R26 2.63788 0.00002 0.00000 0.00006 0.00006 2.63794 R27 2.05353 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R28 2.63981 0.00001 0.00000 0.00002 0.00002 2.63983 R29 2.05352 -0.00000 0.00000 -0.00001 -0.00001 2.05351 R30 2.63282 -0.00001 0.00000 -0.00003 -0.00003 2.63279 R31 2.05359 -0.00001 0.00000 -0.00002 -0.00002 2.05357 R32 2.05180 -0.00003 0.00000 -0.00007 -0.00007 2.05173 R33 2.65765 -0.00000 0.00000 -0.00001 -0.00001 2.65764 R34 2.65681 -0.00002 0.00000 -0.00005 -0.00005 2.65676 R35 2.63282 -0.00001 0.00000 -0.00003 -0.00003 2.63279 R36 2.05180 -0.00003 0.00000 -0.00007 -0.00007 2.05173 R37 2.63981 0.00001 0.00000 0.00002 0.00002 2.63983 R38 2.05359 -0.00001 0.00000 -0.00002 -0.00002 2.05357 R39 2.63788 0.00002 0.00000 0.00006 0.00006 2.63794 R40 2.05352 -0.00000 0.00000 -0.00001 -0.00001 2.05351 R41 2.63513 0.00002 0.00000 0.00004 0.00004 2.63517 R42 2.05353 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R43 2.05148 -0.00003 0.00000 -0.00008 -0.00008 2.05140 R44 2.66103 -0.00003 0.00000 -0.00007 -0.00007 2.66096 R45 2.66136 0.00003 0.00000 0.00008 0.00008 2.66144 R46 2.63434 -0.00002 0.00000 -0.00005 -0.00005 2.63430 R47 2.04779 -0.00000 0.00000 -0.00001 -0.00001 2.04778 R48 2.63712 -0.00001 0.00000 -0.00003 -0.00003 2.63709 R49 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R50 2.64041 -0.00000 0.00000 -0.00000 -0.00000 2.64041 R51 2.05379 -0.00000 0.00000 -0.00001 -0.00001 2.05378 R52 2.63072 0.00002 0.00000 0.00005 0.00005 2.63078 R53 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R54 2.05022 0.00000 0.00000 0.00001 0.00001 2.05024 A1 1.85911 -0.00002 0.00000 -0.00003 -0.00003 1.85908 A2 2.28741 0.00008 0.00000 0.00040 0.00040 2.28780 A3 2.13332 -0.00005 0.00000 -0.00014 -0.00015 2.13317 A4 1.91534 0.00001 0.00000 0.00001 0.00001 1.91536 A5 2.21702 0.00010 0.00000 0.00038 0.00038 2.21740 A6 2.15080 -0.00010 0.00000 -0.00042 -0.00042 2.15038 A7 1.91534 0.00001 0.00000 0.00001 0.00001 1.91536 A8 2.15080 -0.00010 0.00000 -0.00042 -0.00042 2.15038 A9 2.21702 0.00010 0.00000 0.00038 0.00038 2.21740 A10 1.85911 -0.00002 0.00000 -0.00003 -0.00003 1.85908 A11 2.28741 0.00008 0.00000 0.00040 0.00040 2.28780 A12 2.13332 -0.00005 0.00000 -0.00014 -0.00015 2.13317 A13 1.87581 0.00002 0.00000 0.00004 0.00004 1.87585 A14 2.20369 -0.00001 0.00000 -0.00002 -0.00002 2.20367 A15 2.20369 -0.00001 0.00000 -0.00002 -0.00002 2.20367 A16 2.09981 -0.00011 0.00000 -0.00045 -0.00045 2.09937 A17 2.11911 0.00014 0.00000 0.00058 0.00058 2.11969 A18 2.06389 -0.00003 0.00000 -0.00010 -0.00010 2.06379 A19 2.10638 0.00004 0.00000 0.00018 0.00018 2.10656 A20 2.08464 -0.00002 0.00000 -0.00006 -0.00006 2.08458 A21 2.09216 -0.00003 0.00000 -0.00011 -0.00011 2.09205 A22 2.10158 -0.00000 0.00000 -0.00004 -0.00004 2.10153 A23 2.08550 -0.00000 0.00000 -0.00001 -0.00001 2.08548 A24 2.09611 0.00001 0.00000 0.00006 0.00006 2.09617 A25 2.08566 -0.00002 0.00000 -0.00008 -0.00008 2.08557 A26 2.09913 0.00001 0.00000 0.00006 0.00006 2.09919 A27 2.09838 0.00001 0.00000 0.00003 0.00003 2.09840 A28 2.09947 0.00003 0.00000 0.00014 0.00014 2.09960 A29 2.09667 -0.00001 0.00000 -0.00005 -0.00005 2.09662 A30 2.08701 -0.00002 0.00000 -0.00008 -0.00008 2.08693 A31 2.10928 -0.00002 0.00000 -0.00008 -0.00008 2.10920 A32 2.08459 0.00004 0.00000 0.00020 0.00020 2.08479 A33 2.08923 -0.00001 0.00000 -0.00012 -0.00012 2.08911 A34 2.11662 0.00005 0.00000 0.00021 0.00021 2.11683 A35 2.09771 -0.00009 0.00000 -0.00034 -0.00034 2.09737 A36 2.06885 0.00003 0.00000 0.00013 0.00013 2.06898 A37 2.10544 -0.00003 0.00000 -0.00011 -0.00011 2.10533 A38 2.08770 -0.00001 0.00000 -0.00011 -0.00011 2.08759 A39 2.08998 0.00004 0.00000 0.00023 0.00023 2.09022 A40 2.09892 -0.00000 0.00000 -0.00001 -0.00001 2.09891 A41 2.08727 0.00000 0.00000 -0.00000 -0.00000 2.08726 A42 2.09699 0.00000 0.00000 0.00001 0.00001 2.09700 A43 2.08822 0.00002 0.00000 0.00008 0.00008 2.08830 A44 2.09749 -0.00001 0.00000 -0.00006 -0.00006 2.09743 A45 2.09747 -0.00000 0.00000 -0.00002 -0.00002 2.09745 A46 2.09816 -0.00002 0.00000 -0.00009 -0.00009 2.09807 A47 2.09690 0.00001 0.00000 0.00003 0.00003 2.09693 A48 2.08812 0.00001 0.00000 0.00006 0.00006 2.08819 A49 2.10664 0.00000 0.00000 0.00000 0.00000 2.10664 A50 2.08035 -0.00001 0.00000 -0.00003 -0.00003 2.08032 A51 2.09619 0.00000 0.00000 0.00003 0.00003 2.09622 A52 2.09771 -0.00009 0.00000 -0.00034 -0.00034 2.09737 A53 2.11662 0.00005 0.00000 0.00021 0.00021 2.11683 A54 2.06885 0.00003 0.00000 0.00013 0.00013 2.06898 A55 2.10664 0.00000 0.00000 0.00000 0.00000 2.10664 A56 2.08035 -0.00001 0.00000 -0.00003 -0.00003 2.08032 A57 2.09619 0.00000 0.00000 0.00003 0.00003 2.09622 A58 2.09816 -0.00002 0.00000 -0.00009 -0.00009 2.09807 A59 2.08812 0.00001 0.00000 0.00006 0.00006 2.08819 A60 2.09690 0.00001 0.00000 0.00003 0.00003 2.09693 A61 2.08822 0.00002 0.00000 0.00008 0.00008 2.08830 A62 2.09747 -0.00000 0.00000 -0.00002 -0.00002 2.09745 A63 2.09749 -0.00001 0.00000 -0.00006 -0.00006 2.09743 A64 2.09892 -0.00000 0.00000 -0.00001 -0.00001 2.09891 A65 2.09699 0.00000 0.00000 0.00001 0.00001 2.09700 A66 2.08727 0.00000 0.00000 -0.00000 -0.00000 2.08726 A67 2.10544 -0.00003 0.00000 -0.00011 -0.00011 2.10533 A68 2.08770 -0.00001 0.00000 -0.00011 -0.00011 2.08759 A69 2.08998 0.00004 0.00000 0.00023 0.00023 2.09022 A70 2.09981 -0.00011 0.00000 -0.00045 -0.00045 2.09937 A71 2.11911 0.00014 0.00000 0.00058 0.00058 2.11969 A72 2.06389 -0.00003 0.00000 -0.00010 -0.00010 2.06379 A73 2.10638 0.00004 0.00000 0.00018 0.00018 2.10656 A74 2.08464 -0.00002 0.00000 -0.00006 -0.00006 2.08458 A75 2.09216 -0.00003 0.00000 -0.00011 -0.00011 2.09205 A76 2.10158 -0.00000 0.00000 -0.00004 -0.00004 2.10153 A77 2.08550 -0.00000 0.00000 -0.00001 -0.00001 2.08548 A78 2.09611 0.00001 0.00000 0.00006 0.00006 2.09617 A79 2.08566 -0.00002 0.00000 -0.00008 -0.00008 2.08557 A80 2.09913 0.00001 0.00000 0.00006 0.00006 2.09919 A81 2.09838 0.00001 0.00000 0.00003 0.00003 2.09840 A82 2.09947 0.00003 0.00000 0.00014 0.00014 2.09960 A83 2.09667 -0.00001 0.00000 -0.00005 -0.00005 2.09662 A84 2.08701 -0.00002 0.00000 -0.00008 -0.00008 2.08693 A85 2.10928 -0.00002 0.00000 -0.00008 -0.00008 2.10920 A86 2.08459 0.00004 0.00000 0.00020 0.00020 2.08479 A87 2.08923 -0.00001 0.00000 -0.00012 -0.00012 2.08911 D1 -0.00819 0.00001 0.00000 0.00033 0.00033 -0.00786 D2 3.12689 -0.00003 0.00000 -0.00310 -0.00310 3.12378 D3 3.04490 0.00004 0.00000 0.00324 0.00324 3.04814 D4 -0.10321 -0.00000 0.00000 -0.00019 -0.00019 -0.10340 D5 0.00334 -0.00000 0.00000 -0.00013 -0.00013 0.00321 D6 -3.13825 -0.00000 0.00000 -0.00013 -0.00013 -3.13838 D7 -3.05938 -0.00004 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-0.01473 D44 3.11215 0.00000 0.00000 0.00011 0.00011 3.11226 D45 -0.00770 -0.00000 0.00000 -0.00015 -0.00015 -0.00785 D46 3.13592 -0.00000 0.00000 -0.00013 -0.00013 3.13579 D47 3.12958 0.00001 0.00000 0.00037 0.00037 3.12995 D48 -0.00998 0.00001 0.00000 0.00039 0.00039 -0.00959 D49 -0.00437 0.00000 0.00000 0.00023 0.00023 -0.00414 D50 -3.13912 0.00000 0.00000 0.00012 0.00012 -3.13901 D51 3.13518 0.00000 0.00000 0.00021 0.00021 3.13539 D52 0.00042 0.00000 0.00000 0.00010 0.00010 0.00052 D53 0.00651 -0.00000 0.00000 -0.00001 -0.00001 0.00650 D54 -3.12655 -0.00001 0.00000 -0.00028 -0.00028 -3.12682 D55 3.14127 0.00000 0.00000 0.00010 0.00010 3.14137 D56 0.00821 -0.00000 0.00000 -0.00016 -0.00016 0.00805 D57 0.00341 -0.00001 0.00000 -0.00029 -0.00029 0.00311 D58 -3.12382 0.00000 0.00000 -0.00003 -0.00003 -3.12385 D59 3.13651 -0.00000 0.00000 -0.00003 -0.00003 3.13648 D60 0.00929 0.00001 0.00000 0.00023 0.00023 0.00952 D61 -3.12174 -0.00005 0.00000 -0.00253 -0.00253 -3.12427 D62 0.00768 -0.00002 0.00000 -0.00126 -0.00126 0.00642 D63 0.01607 -0.00002 0.00000 -0.00061 -0.00061 0.01546 D64 -3.13770 0.00001 0.00000 0.00066 0.00066 -3.13703 D65 3.13486 0.00004 0.00000 0.00217 0.00217 3.13703 D66 -0.00859 0.00003 0.00000 0.00157 0.00157 -0.00703 D67 -0.00299 0.00001 0.00000 0.00027 0.00027 -0.00272 D68 3.13674 -0.00000 0.00000 -0.00033 -0.00033 3.13641 D69 -0.01753 0.00001 0.00000 0.00030 0.00030 -0.01722 D70 3.12977 0.00001 0.00000 0.00036 0.00036 3.13012 D71 3.13625 -0.00002 0.00000 -0.00097 -0.00097 3.13528 D72 0.00036 -0.00002 0.00000 -0.00091 -0.00091 -0.00055 D73 0.00561 0.00001 0.00000 0.00035 0.00035 0.00597 D74 -3.13312 -0.00000 0.00000 -0.00002 -0.00002 -3.13314 D75 3.14147 0.00001 0.00000 0.00030 0.00030 -3.14141 D76 0.00274 -0.00000 0.00000 -0.00007 -0.00007 0.00267 D77 0.00743 -0.00002 0.00000 -0.00069 -0.00069 0.00674 D78 -3.13625 -0.00001 0.00000 -0.00032 -0.00032 -3.13657 D79 -3.13702 -0.00001 0.00000 -0.00032 -0.00032 -3.13735 D80 0.00249 0.00000 0.00000 0.00005 0.00005 0.00254 D81 -0.00871 0.00001 0.00000 0.00038 0.00038 -0.00832 D82 3.13477 0.00002 0.00000 0.00099 0.00099 3.13575 D83 3.13496 -0.00000 0.00000 0.00001 0.00001 3.13497 D84 -0.00475 0.00001 0.00000 0.00062 0.00062 -0.00414 D85 3.13486 0.00004 0.00000 0.00217 0.00217 3.13703 D86 -0.00859 0.00003 0.00000 0.00157 0.00157 -0.00703 D87 -0.00299 0.00001 0.00000 0.00027 0.00027 -0.00272 D88 3.13674 -0.00000 0.00000 -0.00033 -0.00033 3.13641 D89 -3.12174 -0.00005 0.00000 -0.00253 -0.00253 -3.12427 D90 0.00768 -0.00002 0.00000 -0.00126 -0.00126 0.00642 D91 0.01607 -0.00002 0.00000 -0.00061 -0.00061 0.01546 D92 -3.13770 0.00001 0.00000 0.00066 0.00066 -3.13703 D93 -0.00871 0.00001 0.00000 0.00038 0.00038 -0.00832 D94 3.13496 -0.00000 0.00000 0.00001 0.00001 3.13497 D95 3.13477 0.00002 0.00000 0.00099 0.00099 3.13575 D96 -0.00475 0.00001 0.00000 0.00062 0.00062 -0.00414 D97 0.00743 -0.00002 0.00000 -0.00069 -0.00069 0.00674 D98 -3.13702 -0.00001 0.00000 -0.00032 -0.00032 -3.13735 D99 -3.13625 -0.00001 0.00000 -0.00032 -0.00032 -3.13657 D100 0.00249 0.00000 0.00000 0.00005 0.00005 0.00254 D101 0.00561 0.00001 0.00000 0.00035 0.00035 0.00597 D102 3.14147 0.00001 0.00000 0.00030 0.00030 -3.14141 D103 -3.13312 -0.00000 0.00000 -0.00002 -0.00002 -3.13314 D104 0.00274 -0.00000 0.00000 -0.00007 -0.00007 0.00267 D105 -0.01753 0.00001 0.00000 0.00030 0.00030 -0.01722 D106 3.13625 -0.00002 0.00000 -0.00097 -0.00097 3.13528 D107 3.12977 0.00001 0.00000 0.00036 0.00036 3.13012 D108 0.00036 -0.00002 0.00000 -0.00091 -0.00091 -0.00055 D109 3.12988 0.00002 0.00000 0.00112 0.00112 3.13100 D110 -0.00742 0.00001 0.00000 0.00061 0.00061 -0.00682 D111 0.01723 -0.00000 0.00000 -0.00016 -0.00016 0.01707 D112 -3.12007 -0.00001 0.00000 -0.00067 -0.00067 -3.12074 D113 -3.12742 -0.00001 0.00000 -0.00090 -0.00090 -3.12832 D114 -0.00016 -0.00002 0.00000 -0.00117 -0.00117 -0.00132 D115 -0.01511 0.00001 0.00000 0.00038 0.00038 -0.01473 D116 3.11215 0.00000 0.00000 0.00011 0.00011 3.11226 D117 -0.00770 -0.00000 0.00000 -0.00015 -0.00015 -0.00785 D118 3.13592 -0.00000 0.00000 -0.00013 -0.00013 3.13579 D119 3.12958 0.00001 0.00000 0.00037 0.00037 3.12995 D120 -0.00998 0.00001 0.00000 0.00039 0.00039 -0.00959 D121 -0.00437 0.00000 0.00000 0.00023 0.00023 -0.00414 D122 -3.13912 0.00000 0.00000 0.00012 0.00012 -3.13901 D123 3.13518 0.00000 0.00000 0.00021 0.00021 3.13539 D124 0.00042 0.00000 0.00000 0.00010 0.00010 0.00052 D125 0.00651 -0.00000 0.00000 -0.00001 -0.00001 0.00650 D126 -3.12655 -0.00001 0.00000 -0.00028 -0.00028 -3.12682 D127 3.14127 0.00000 0.00000 0.00010 0.00010 3.14137 D128 0.00821 -0.00000 0.00000 -0.00016 -0.00016 0.00805 D129 0.00341 -0.00001 0.00000 -0.00029 -0.00029 0.00311 D130 -3.12382 0.00000 0.00000 -0.00003 -0.00003 -3.12385 D131 3.13651 -0.00000 0.00000 -0.00003 -0.00003 3.13648 D132 0.00929 0.00001 0.00000 0.00023 0.00023 0.00952 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.036102 0.001800 NO RMS Displacement 0.008825 0.001200 NO Predicted change in Energy=-4.706482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000110 -0.002559 -0.000362 2 6 0 0.000111 -0.001770 1.359071 3 6 0 1.431658 0.001774 1.872818 4 6 0 2.296009 0.016540 0.823657 5 6 0 1.450248 0.011877 -0.430428 6 8 0 1.861220 0.018523 -1.575642 7 6 0 3.761203 0.128870 0.780575 8 6 0 4.496489 -0.548600 -0.210985 9 6 0 5.884960 -0.438050 -0.267499 10 6 0 6.568487 0.355465 0.654729 11 6 0 5.850072 1.044635 1.635144 12 6 0 4.463635 0.935028 1.697205 13 1 0 3.914048 1.487449 2.452106 14 1 0 6.370760 1.676471 2.350061 15 1 0 7.650808 0.442002 0.607178 16 1 0 6.433424 -0.973830 -1.037834 17 1 0 3.973692 -1.158606 -0.938204 18 6 0 1.775887 -0.021305 3.309590 19 6 0 1.225968 0.910640 4.207148 20 6 0 1.576246 0.889209 5.556739 21 6 0 2.464505 -0.074279 6.037709 22 6 0 3.007422 -1.014057 5.158221 23 6 0 2.670926 -0.985557 3.806556 24 1 0 3.098121 -1.713429 3.123540 25 1 0 3.696054 -1.770554 5.524858 26 1 0 2.730427 -0.094592 7.091144 27 1 0 1.149230 1.624218 6.233696 28 1 0 0.529930 1.659843 3.842936 29 6 0 -1.179187 0.007805 2.249299 30 6 0 -2.189543 0.970193 2.073673 31 6 0 -3.308780 0.986035 2.903190 32 6 0 -3.445467 0.035267 3.917486 33 6 0 -2.450519 -0.926495 4.101154 34 6 0 -1.321989 -0.935341 3.282073 35 1 0 -0.550429 -1.683323 3.435837 36 1 0 -2.548645 -1.669996 4.887557 37 1 0 -4.320584 0.045730 4.561626 38 1 0 -4.076192 1.741259 2.756082 39 1 0 -2.087676 1.706620 1.282407 40 6 0 -1.102963 -0.109033 -0.966364 41 6 0 -1.042525 0.581304 -2.192163 42 6 0 -2.077847 0.476465 -3.119732 43 6 0 -3.188856 -0.323962 -2.850743 44 6 0 -3.255185 -1.025822 -1.644392 45 6 0 -2.224956 -0.921975 -0.713845 46 1 0 -2.278711 -1.484153 0.212522 47 1 0 -4.109295 -1.663051 -1.430200 48 1 0 -3.993670 -0.406012 -3.576491 49 1 0 -2.013351 1.022157 -4.057468 50 1 0 -0.178886 1.196822 -2.414733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359433 0.000000 3 C 2.357573 1.520946 0.000000 4 C 2.439370 2.357573 1.359433 0.000000 5 C 1.512634 2.303343 2.303343 1.512634 0.000000 6 O 2.438376 3.475151 3.475151 2.438376 1.216741 7 C 3.843560 3.807563 2.576029 1.470125 2.611653 8 C 4.534307 4.793904 3.746776 2.496393 3.105137 9 C 5.906985 6.121071 4.960473 3.778603 4.460454 10 C 6.610665 6.615684 5.291110 4.289227 5.243281 11 C 6.163891 5.949220 4.546034 3.787724 4.969067 12 C 4.866606 4.573289 3.177213 2.511037 3.802569 13 H 4.853209 4.327979 2.950435 2.726439 4.068983 14 H 6.994913 6.662111 5.237089 4.657132 5.891811 15 H 7.687647 7.700353 6.361876 5.376035 6.301475 16 H 6.588417 6.933799 5.868676 4.643725 5.115917 17 H 4.243270 4.733401 3.963617 2.701804 2.827656 18 C 3.756264 2.637856 1.477613 2.540044 3.754314 19 C 4.476584 3.232145 2.513452 3.659565 4.729184 20 C 5.844726 4.571484 3.792060 4.866382 6.052417 21 C 6.522015 5.288492 4.291721 5.217564 6.547742 22 C 6.056240 4.949969 3.782700 4.511839 5.891547 23 C 4.753122 3.753835 2.499990 3.168982 4.520726 24 H 4.720542 3.954845 2.698764 2.987581 4.280520 25 H 6.878508 5.843148 4.648229 5.220644 6.609549 26 H 7.599511 6.349796 5.378385 6.283508 7.630481 27 H 6.544491 5.265575 4.661475 5.759189 6.863002 28 H 4.220809 3.035004 2.728309 3.864651 4.671660 29 C 2.540044 1.477613 2.637856 3.756264 3.754314 30 C 3.168982 2.499990 3.753835 4.753122 4.520726 31 C 4.511839 3.782700 4.949969 6.056240 5.891547 32 C 5.217564 4.291721 5.288492 6.522015 6.547742 33 C 4.866382 3.792060 4.571484 5.844726 6.052417 34 C 3.659565 2.513452 3.232145 4.476584 4.729184 35 H 3.864651 2.728309 3.035004 4.220809 4.671660 36 H 5.759189 4.661475 5.265575 6.544491 6.863002 37 H 6.283508 5.378385 6.349796 7.599511 7.630481 38 H 5.220644 4.648229 5.843148 6.878508 6.609549 39 H 2.987581 2.698764 3.954845 4.720542 4.280520 40 C 1.470125 2.576029 3.807563 3.843560 2.611653 41 C 2.496393 3.746776 4.793904 4.534307 3.105137 42 C 3.778603 4.960473 6.121071 5.906985 4.460454 43 C 4.289227 5.291110 6.615684 6.610665 5.243281 44 C 3.787724 4.546034 5.949220 6.163891 4.969067 45 C 2.511037 3.177213 4.573289 4.866606 3.802569 46 H 2.726439 2.950435 4.327979 4.853209 4.068983 47 H 4.657132 5.237089 6.662111 6.994913 5.891811 48 H 5.376035 6.361876 7.700353 7.687647 6.301475 49 H 4.643725 5.868676 6.933799 6.588417 5.115917 50 H 2.701804 3.963617 4.733401 4.243270 2.827656 6 7 8 9 10 6 O 0.000000 7 C 3.028839 0.000000 8 C 3.021350 1.408120 0.000000 9 C 4.255605 2.435200 1.394011 0.000000 10 C 5.219813 2.819224 2.420737 1.395486 0.000000 11 C 5.222355 2.435629 2.789046 2.412390 1.397244 12 C 4.280662 1.408372 2.417316 2.786677 2.419308 13 H 4.753377 2.159424 3.402467 3.871471 3.399705 14 H 6.204506 3.415867 3.875925 3.399828 2.158311 15 H 6.201884 3.906040 3.405938 2.158187 1.086816 16 H 4.709464 3.415161 2.148538 1.086871 2.156394 17 H 2.500899 2.157996 1.083638 2.149881 3.400413 18 C 4.886139 3.218688 4.480420 5.463856 5.491745 19 C 5.885582 4.333588 5.687318 6.599063 6.439752 20 C 7.190978 5.306967 6.622820 7.365350 7.016912 21 C 7.637779 5.418501 6.587876 7.182443 6.782612 22 C 6.908322 4.586748 5.591274 6.168504 5.902390 23 C 5.534605 3.403999 4.434438 5.218017 5.188769 24 H 5.158671 3.053396 3.798857 4.570799 4.734848 25 H 7.548808 5.110800 5.918932 6.333899 6.040611 26 H 8.710999 6.398103 7.526366 8.013655 7.507376 27 H 8.004433 6.228563 7.580184 8.303351 7.880543 28 H 5.816120 4.707766 6.086467 7.069171 6.951995 29 C 4.886139 5.155507 6.210948 7.512338 7.917700 30 C 5.534605 6.147463 7.226992 8.524191 8.893502 31 C 6.908322 7.431345 8.542565 9.828842 10.149561 32 C 7.637779 7.860348 8.969941 10.236943 10.536954 33 C 7.190978 7.122185 8.185246 9.423583 9.739801 34 C 5.885582 5.764450 6.797478 8.049030 8.415981 35 H 5.816120 5.378162 6.329162 7.528588 7.910131 36 H 8.004433 7.740633 8.768499 9.960822 10.253849 37 H 8.710999 8.922922 10.043496 11.300779 11.572884 38 H 7.548808 8.241795 9.356163 10.635599 10.938249 39 H 5.158671 6.078693 7.118108 8.400282 8.783436 40 C 3.028839 5.173828 5.667246 7.030485 7.854606 41 C 3.021350 5.667246 5.990194 7.261781 8.129164 42 C 4.255605 7.030485 7.261781 8.507518 9.435056 43 C 5.219813 7.854606 8.129164 9.435056 10.390173 44 C 5.222355 7.512888 7.897522 9.261942 10.183244 45 C 4.280662 6.258728 6.750563 8.136593 8.990522 46 H 4.753377 6.277347 6.852588 8.244409 9.047246 47 H 6.204506 8.369184 8.762876 10.135957 11.065096 48 H 6.201884 8.911127 9.133989 10.418147 11.403606 49 H 4.709464 7.586178 7.722741 8.881407 9.813115 50 H 2.500899 5.184093 5.455468 6.637292 7.460330 11 12 13 14 15 11 C 0.000000 12 C 1.392147 0.000000 13 H 2.147486 1.084938 0.000000 14 H 1.086941 2.147810 2.466085 0.000000 15 H 2.159290 3.404307 4.296521 2.489996 0.000000 16 H 3.399899 3.873531 4.958309 4.301844 2.488507 17 H 3.872621 3.401283 4.301089 4.959465 4.297829 18 C 4.531995 3.276942 2.753789 4.991593 6.483239 19 C 5.292966 4.096693 3.261695 5.523057 7.379564 20 C 5.802469 4.820282 3.932170 5.821506 7.848468 21 C 5.665387 4.884178 4.170937 5.650018 7.526948 22 C 4.973021 4.230617 3.795071 5.141668 6.662817 23 C 4.352433 3.369245 3.081500 4.785033 6.088774 24 H 4.170788 3.303541 3.370784 4.774920 5.630712 25 H 5.262600 4.749767 4.483739 5.395866 6.687231 26 H 6.387328 5.758360 5.042271 6.234305 8.157199 27 H 6.601554 5.660390 4.686508 6.507667 8.679047 28 H 5.792818 4.539114 3.662839 6.028619 7.915818 29 C 7.131808 5.745084 5.307685 7.732807 8.991879 30 C 8.051910 6.663913 6.137149 8.593836 9.963037 31 C 9.246402 7.865586 7.254250 9.719884 11.210719 32 C 9.624706 8.263965 7.643209 10.075152 11.586669 33 C 8.880673 7.553129 7.003870 9.362517 10.775781 34 C 7.620442 6.283593 5.828795 8.177323 9.463785 35 H 7.186839 5.917722 5.563549 7.769813 8.931887 36 H 9.406692 8.132439 7.593898 9.858677 11.261040 37 H 10.630350 9.282147 8.621937 11.038803 12.613838 38 H 10.013616 8.642909 8.000048 10.455040 11.992847 39 H 7.973110 6.609620 6.118572 8.525604 9.843437 40 C 7.512888 6.258728 6.277347 8.369184 8.911127 41 C 7.897522 6.750563 6.852588 8.762876 9.133989 42 C 9.261942 8.136593 8.244409 10.135957 10.418147 43 C 10.183244 8.990522 9.047246 11.065096 11.403606 44 C 9.896861 8.636631 8.631091 10.766470 11.232309 45 C 8.636631 7.348393 7.315460 9.488192 10.056653 46 H 8.631091 7.315460 7.224709 9.453675 10.122311 47 H 10.766470 9.488192 9.453675 11.630750 12.119496 48 H 11.232309 10.056653 10.122311 12.119496 12.402261 49 H 9.707717 8.664595 8.816185 10.572506 10.746697 50 H 7.264503 6.207219 6.365744 8.113643 8.426495 16 17 18 19 20 16 H 0.000000 17 H 2.468674 0.000000 18 C 6.442054 4.916051 0.000000 19 C 7.627493 6.189217 1.405895 0.000000 20 C 8.399493 7.219805 2.432811 1.394471 0.000000 21 C 8.162402 7.219195 2.814184 2.419708 1.395938 22 C 7.080269 6.174218 2.433038 2.789727 2.414436 23 C 6.133892 4.923402 1.406362 2.417424 2.788586 24 H 5.384077 4.191923 2.155506 3.400721 3.874311 25 H 7.155200 6.497902 3.413844 3.876401 3.401315 26 H 8.975830 8.194405 3.900855 3.404603 2.157406 27 H 9.356693 8.194989 3.413333 2.149879 1.086670 28 H 8.099962 6.531650 2.159427 1.085553 2.150761 29 C 8.349892 6.170320 3.139669 3.230024 4.394137 30 C 9.371033 7.182524 4.270268 4.027528 5.130251 31 C 10.690336 8.508242 5.199397 4.719103 5.560052 32 C 11.098016 8.946898 5.256926 4.761564 5.351072 33 C 10.263326 8.168200 4.394137 4.111308 4.650843 34 C 8.877472 6.775310 3.230024 3.279558 4.111308 35 H 8.324140 6.314684 2.861815 3.237152 3.954604 36 H 10.782971 8.760245 4.889758 4.622807 4.900210 37 H 12.167257 10.024648 6.224069 5.624763 6.039396 38 H 11.498588 9.319742 6.136760 5.559535 6.365511 39 H 9.229164 7.062635 4.692793 4.490872 5.688796 40 C 7.586178 5.184093 5.155507 5.764450 7.122185 41 C 7.722741 5.455468 6.210948 6.797478 8.185246 42 C 8.881407 6.637292 7.512338 8.049030 9.423583 43 C 9.813115 7.460330 7.917700 8.415981 9.739801 44 C 9.707717 7.264503 7.131808 7.620442 8.880673 45 C 8.664595 6.207219 5.745084 6.283593 7.553129 46 H 8.816185 6.365744 5.307685 5.828795 7.003870 47 H 10.572506 8.113643 7.732807 8.177323 9.362517 48 H 10.746697 8.426495 8.991879 9.463785 10.775781 49 H 9.189677 7.094380 8.349892 8.877472 10.263326 50 H 7.094380 4.997208 6.170320 6.775310 8.168200 21 22 23 24 25 21 C 0.000000 22 C 1.396940 0.000000 23 C 2.418901 1.393212 0.000000 24 H 3.403038 2.153434 1.085728 0.000000 25 H 2.158027 1.086704 2.149342 2.475301 0.000000 26 H 1.086671 2.158317 3.403804 4.300897 2.488883 27 H 2.157139 3.401473 3.875241 4.960962 4.302702 28 H 3.400998 3.875266 3.403429 4.300244 4.961938 29 C 5.256926 5.199397 4.270268 4.692793 6.136760 30 C 6.201988 6.360828 5.518333 6.021913 7.352729 31 C 6.654344 6.998567 6.360828 6.955864 7.971175 32 C 6.279738 6.654344 6.201988 6.819593 7.539626 33 C 5.351072 5.560052 5.130251 5.688796 6.365511 34 C 4.761564 4.719103 4.027528 4.490872 5.559535 35 H 4.295182 4.009094 3.316842 3.662015 4.733312 36 H 5.385242 5.601196 5.374099 5.916047 6.277940 37 H 6.944829 7.428240 7.107383 7.758861 8.276061 38 H 7.539626 7.971175 7.352729 7.971240 8.966982 39 H 6.819593 6.955864 6.021913 6.479120 7.971240 40 C 7.860348 7.431345 6.147463 6.078693 8.241795 41 C 8.969941 8.542565 7.226992 7.118108 9.356163 42 C 10.236943 9.828842 8.524191 8.400282 10.635599 43 C 10.536954 10.149561 8.893502 8.783436 10.938249 44 C 9.624706 9.246402 8.051910 7.973110 10.013616 45 C 8.263965 7.865586 6.663913 6.609620 8.642909 46 H 7.643209 7.254250 6.137149 6.118572 8.000048 47 H 10.075152 9.719884 8.593836 8.525604 10.455040 48 H 11.586669 11.210719 9.963037 9.843437 11.992847 49 H 11.098016 10.690336 9.371033 9.229164 11.498588 50 H 8.946898 8.508242 7.182524 7.062635 9.319742 26 27 28 29 30 26 H 0.000000 27 H 2.487914 0.000000 28 H 4.297801 2.469926 0.000000 29 C 6.224069 4.889758 2.861815 0.000000 30 C 7.107383 5.374099 3.316842 1.406362 0.000000 31 C 7.428240 5.601196 4.009094 2.433038 1.393212 32 C 6.944829 5.385242 4.295182 2.814184 2.418901 33 C 6.039396 4.900210 3.954604 2.432811 2.788586 34 C 5.624763 4.622807 3.237152 1.405895 2.417424 35 H 5.162301 4.653674 3.536900 2.159427 3.403429 36 H 5.933490 5.132077 4.653674 3.413333 3.875241 37 H 7.492323 5.933490 5.162301 3.900855 3.403804 38 H 8.276061 6.277940 4.733312 3.413844 2.149342 39 H 7.758861 5.916047 3.662015 2.155506 1.085728 40 C 8.922922 7.740633 5.378162 3.218688 3.403999 41 C 10.043496 8.768499 6.329162 4.480420 4.434438 42 C 11.300779 9.960822 7.528588 5.463856 5.218017 43 C 11.572884 10.253849 7.910131 5.491745 5.188769 44 C 10.630350 9.406692 7.186839 4.531995 4.352433 45 C 9.282147 8.132439 5.917722 3.276942 3.369245 46 H 8.621937 7.593898 5.563549 2.753789 3.081500 47 H 11.038803 9.858677 7.769813 4.991593 4.785033 48 H 12.613838 11.261040 8.931887 6.483239 6.088774 49 H 12.167257 10.782971 8.324140 6.442054 6.133892 50 H 10.024648 8.760245 6.314684 4.916051 4.923402 31 32 33 34 35 31 C 0.000000 32 C 1.396940 0.000000 33 C 2.414436 1.395938 0.000000 34 C 2.789727 2.419708 1.394471 0.000000 35 H 3.875266 3.400998 2.150761 1.085553 0.000000 36 H 3.401473 2.157139 1.086670 2.149879 2.469926 37 H 2.158317 1.086671 2.157406 3.404603 4.297801 38 H 1.086704 2.158027 3.401315 3.876401 4.961938 39 H 2.153434 3.403038 3.874311 3.400721 4.300244 40 C 4.586748 5.418501 5.306967 4.333588 4.707766 41 C 5.591274 6.587876 6.622820 5.687318 6.086467 42 C 6.168504 7.182443 7.365350 6.599063 7.069171 43 C 5.902390 6.782612 7.016912 6.439752 6.951995 44 C 4.973021 5.665387 5.802469 5.292966 5.792818 45 C 4.230617 4.884178 4.820282 4.096693 4.539114 46 H 3.795071 4.170937 3.932170 3.261695 3.662839 47 H 5.141668 5.650018 5.821506 5.523057 6.028619 48 H 6.662817 7.526948 7.848468 7.379564 7.915818 49 H 7.080269 8.162402 8.399493 7.627493 8.099962 50 H 6.174218 7.219195 7.219805 6.189217 6.531650 36 37 38 39 40 36 H 0.000000 37 H 2.487914 0.000000 38 H 4.302702 2.488883 0.000000 39 H 4.960962 4.300897 2.475301 0.000000 40 C 6.228563 6.398103 5.110800 3.053396 0.000000 41 C 7.580184 7.526366 5.918932 3.798857 1.408120 42 C 8.303351 8.013655 6.333899 4.570799 2.435200 43 C 7.880543 7.507376 6.040611 4.734848 2.819224 44 C 6.601554 6.387328 5.262600 4.170788 2.435629 45 C 5.660390 5.758360 4.749767 3.303541 1.408372 46 H 4.686508 5.042271 4.483739 3.370784 2.159424 47 H 6.507667 6.234305 5.395866 4.774920 3.415867 48 H 8.679047 8.157199 6.687231 5.630712 3.906040 49 H 9.356693 8.975830 7.155200 5.384077 3.415161 50 H 8.194989 8.194405 6.497902 4.191923 2.157996 41 42 43 44 45 41 C 0.000000 42 C 1.394011 0.000000 43 C 2.420737 1.395486 0.000000 44 C 2.789046 2.412390 1.397244 0.000000 45 C 2.417316 2.786677 2.419308 1.392147 0.000000 46 H 3.402467 3.871471 3.399705 2.147486 1.084938 47 H 3.875925 3.399828 2.158311 1.086941 2.147810 48 H 3.405938 2.158187 1.086816 2.159290 3.404307 49 H 2.148538 1.086871 2.156394 3.399899 3.873531 50 H 1.083638 2.149881 3.400413 3.872621 3.401283 46 47 48 49 50 46 H 0.000000 47 H 2.466085 0.000000 48 H 4.296521 2.489996 0.000000 49 H 4.958309 4.301844 2.488507 0.000000 50 H 4.301089 4.959465 4.297829 2.468674 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467369 -1.126586 1.037872 2 6 0 0.295263 -0.700813 -0.241641 3 6 0 -0.295263 0.700813 -0.241641 4 6 0 -0.467369 1.126586 1.037872 5 6 0 0.000000 -0.000000 1.932541 6 8 0 0.000000 -0.000000 3.149281 7 6 0 -0.899373 2.425542 1.573927 8 6 0 -1.668448 2.487346 2.751851 9 6 0 -2.072060 3.714974 3.274624 10 6 0 -1.711109 4.905204 2.641815 11 6 0 -0.936073 4.859088 1.480143 12 6 0 -0.533050 3.635324 0.952842 13 1 0 0.082436 3.611414 0.059704 14 1 0 -0.637497 5.780327 0.986574 15 1 0 -2.024947 5.861195 3.052614 16 1 0 -2.669849 3.739579 4.182000 17 1 0 -1.944584 1.568953 3.256406 18 6 0 -0.626251 1.439510 -1.477810 19 6 0 0.320620 1.608128 -2.503258 20 6 0 0.000000 2.325422 -3.655318 21 6 0 -1.276074 2.868870 -3.813253 22 6 0 -2.229870 2.696788 -2.807221 23 6 0 -1.907566 1.993538 -1.648515 24 1 0 -2.648534 1.865480 -0.865334 25 1 0 -3.227153 3.112423 -2.923841 26 1 0 -1.526873 3.420875 -4.715054 27 1 0 0.748243 2.454524 -4.432696 28 1 0 1.313613 1.183992 -2.391461 29 6 0 0.626251 -1.439510 -1.477810 30 6 0 1.907566 -1.993538 -1.648515 31 6 0 2.229870 -2.696788 -2.807221 32 6 0 1.276074 -2.868870 -3.813253 33 6 0 -0.000000 -2.325422 -3.655318 34 6 0 -0.320620 -1.608128 -2.503258 35 1 0 -1.313613 -1.183992 -2.391461 36 1 0 -0.748243 -2.454524 -4.432696 37 1 0 1.526873 -3.420875 -4.715054 38 1 0 3.227153 -3.112423 -2.923841 39 1 0 2.648534 -1.865480 -0.865334 40 6 0 0.899373 -2.425542 1.573927 41 6 0 1.668448 -2.487346 2.751851 42 6 0 2.072060 -3.714974 3.274624 43 6 0 1.711109 -4.905204 2.641815 44 6 0 0.936073 -4.859088 1.480143 45 6 0 0.533050 -3.635324 0.952842 46 1 0 -0.082436 -3.611414 0.059704 47 1 0 0.637497 -5.780327 0.986574 48 1 0 2.024947 -5.861195 3.052614 49 1 0 2.669849 -3.739579 4.182000 50 1 0 1.944584 -1.568953 3.256406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2041988 0.1357639 0.0867265 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2608.0738955375 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.980515 0.000000 -0.000000 -0.196445 Ang= -22.66 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) 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) = -1192.33855676 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101733 0.000034708 0.000020548 2 6 -0.000202152 0.000169025 0.000002348 3 6 0.000155157 -0.000169784 0.000128606 4 6 -0.000091457 -0.000034542 -0.000049182 5 6 -0.000005159 -0.000000083 0.000014377 6 8 0.000008152 0.000000132 -0.000022718 7 6 0.000032075 0.000017891 0.000023387 8 6 -0.000021243 0.000001646 0.000022543 9 6 0.000013621 -0.000006558 -0.000008792 10 6 0.000000272 -0.000002672 0.000005903 11 6 -0.000000308 -0.000004284 0.000001617 12 6 -0.000020984 -0.000001395 -0.000059173 13 1 -0.000031257 0.000008182 0.000020026 14 1 -0.000001818 -0.000000215 0.000003456 15 1 -0.000002786 0.000004000 0.000001264 16 1 -0.000001993 0.000000751 -0.000002635 17 1 -0.000006223 -0.000002755 -0.000012331 18 6 -0.000004696 0.000096607 -0.000127258 19 6 0.000030259 0.000062514 0.000090909 20 6 0.000009008 -0.000007398 0.000003184 21 6 -0.000016362 0.000032072 0.000000556 22 6 -0.000002001 -0.000042227 -0.000034364 23 6 0.000086370 -0.000004229 0.000015797 24 1 -0.000008984 0.000010393 0.000019222 25 1 -0.000001164 0.000001458 0.000000116 26 1 -0.000004420 -0.000001154 0.000004235 27 1 0.000006116 0.000000873 0.000000459 28 1 0.000069946 0.000008482 0.000024130 29 6 0.000084894 -0.000095310 -0.000096221 30 6 -0.000076723 0.000004385 -0.000042681 31 6 0.000023238 0.000042570 -0.000024814 32 6 0.000012393 -0.000032136 0.000010503 33 6 -0.000009004 0.000007398 -0.000003194 34 6 -0.000080926 -0.000063334 0.000050278 35 1 -0.000069298 -0.000008472 -0.000025938 36 1 -0.000005010 -0.000000855 -0.000003543 37 1 0.000000715 0.000001094 0.000006090 38 1 0.000000830 -0.000001463 0.000000815 39 1 -0.000005249 -0.000010623 0.000020440 40 6 -0.000039560 -0.000018012 -0.000002528 41 6 0.000002069 -0.000001956 0.000030888 42 6 -0.000004947 0.000006698 -0.000015379 43 6 -0.000003973 0.000002612 0.000004410 44 6 -0.000000806 0.000004266 0.000001488 45 6 0.000053814 0.000001926 -0.000032312 46 1 0.000011422 -0.000008503 0.000035246 47 1 -0.000000795 0.000000173 0.000003825 48 1 0.000001362 -0.000004023 0.000002705 49 1 0.000003216 -0.000000731 -0.000000775 50 1 0.000012633 0.000002858 -0.000005531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202152 RMS 0.000044370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431179 RMS 0.000062364 Search for a local minimum. Step number 2 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 6.28D-06 DEPred=-4.71D-06 R=-1.33D+00 Trust test=-1.33D+00 RLast= 2.72D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00599 0.01014 0.01058 0.01061 0.01100 Eigenvalues --- 0.01161 0.01383 0.01444 0.01490 0.01696 Eigenvalues --- 0.01718 0.01729 0.01732 0.01865 0.01902 Eigenvalues --- 0.02002 0.02003 0.02012 0.02026 0.02068 Eigenvalues --- 0.02068 0.02080 0.02087 0.02088 0.02089 Eigenvalues --- 0.02095 0.02125 0.02129 0.02129 0.02130 Eigenvalues --- 0.02135 0.02136 0.02136 0.02136 0.02140 Eigenvalues --- 0.02146 0.02149 0.02149 0.02153 0.02153 Eigenvalues --- 0.02157 0.02157 0.02158 0.02158 0.02164 Eigenvalues --- 0.02164 0.02276 0.15990 0.15998 0.15999 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.21898 0.21999 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22002 Eigenvalues --- 0.23445 0.23465 0.23470 0.23484 0.24179 Eigenvalues --- 0.24860 0.24862 0.24975 0.24989 0.24989 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.28297 Eigenvalues --- 0.30664 0.30721 0.33522 0.34835 0.35029 Eigenvalues --- 0.35168 0.35169 0.35176 0.35176 0.35182 Eigenvalues --- 0.35183 0.35194 0.35195 0.35198 0.35199 Eigenvalues --- 0.35200 0.35200 0.35301 0.35307 0.35327 Eigenvalues --- 0.35353 0.35405 0.35498 0.35558 0.35588 Eigenvalues --- 0.35723 0.35860 0.41210 0.41236 0.41392 Eigenvalues --- 0.41576 0.41677 0.41747 0.41752 0.42106 Eigenvalues --- 0.44901 0.44907 0.45084 0.45107 0.45433 Eigenvalues --- 0.45434 0.45541 0.45609 0.46317 0.46332 Eigenvalues --- 0.46355 0.46357 0.46667 0.46685 0.46809 Eigenvalues --- 0.46810 0.49089 0.52505 0.96845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.69825055D-06. DidBck=T Rises=T En-DIIS coefs: 0.30420 0.69580 Iteration 1 RMS(Cart)= 0.00362130 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 5.47D-11 for atom 47. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56896 0.00001 0.00001 -0.00000 0.00001 2.56896 R2 2.85846 -0.00010 -0.00003 -0.00017 -0.00020 2.85827 R3 2.77813 -0.00004 0.00002 -0.00009 -0.00007 2.77806 R4 2.87417 0.00033 -0.00006 0.00074 0.00068 2.87485 R5 2.79228 0.00003 0.00011 -0.00008 0.00002 2.79231 R6 2.56896 0.00001 0.00001 -0.00000 0.00001 2.56896 R7 2.79228 0.00003 0.00011 -0.00008 0.00002 2.79231 R8 2.85846 -0.00010 -0.00003 -0.00017 -0.00020 2.85827 R9 2.77813 -0.00004 0.00002 -0.00009 -0.00007 2.77806 R10 2.29931 0.00002 -0.00001 0.00002 0.00002 2.29932 R11 2.66096 -0.00002 0.00005 -0.00008 -0.00004 2.66092 R12 2.66144 -0.00006 -0.00005 -0.00001 -0.00006 2.66138 R13 2.63430 0.00001 0.00003 -0.00002 0.00001 2.63431 R14 2.04778 0.00001 0.00001 0.00001 0.00002 2.04780 R15 2.63709 0.00001 0.00002 -0.00001 0.00001 2.63710 R16 2.05389 0.00000 0.00001 -0.00001 -0.00000 2.05389 R17 2.64041 0.00001 0.00000 0.00001 0.00001 2.64042 R18 2.05378 -0.00000 0.00001 -0.00001 -0.00001 2.05378 R19 2.63078 -0.00001 -0.00004 0.00004 0.00000 2.63078 R20 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R21 2.05024 0.00003 -0.00001 0.00007 0.00006 2.05029 R22 2.65676 0.00009 0.00004 0.00007 0.00011 2.65687 R23 2.65764 0.00006 0.00000 0.00008 0.00009 2.65772 R24 2.63517 -0.00000 -0.00003 0.00004 0.00001 2.63518 R25 2.05140 -0.00005 0.00006 -0.00015 -0.00009 2.05130 R26 2.63794 -0.00003 -0.00004 0.00002 -0.00002 2.63792 R27 2.05351 -0.00000 0.00001 -0.00002 -0.00001 2.05350 R28 2.63983 0.00002 -0.00001 0.00003 0.00002 2.63985 R29 2.05351 0.00000 0.00001 -0.00000 0.00000 2.05351 R30 2.63279 -0.00003 0.00002 -0.00006 -0.00004 2.63275 R31 2.05357 -0.00000 0.00002 -0.00002 -0.00001 2.05356 R32 2.05173 -0.00002 0.00005 -0.00010 -0.00005 2.05168 R33 2.65764 0.00006 0.00000 0.00008 0.00009 2.65772 R34 2.65676 0.00009 0.00004 0.00007 0.00011 2.65687 R35 2.63279 -0.00003 0.00002 -0.00006 -0.00004 2.63275 R36 2.05173 -0.00002 0.00005 -0.00010 -0.00005 2.05168 R37 2.63983 0.00002 -0.00001 0.00003 0.00002 2.63985 R38 2.05357 -0.00000 0.00002 -0.00002 -0.00001 2.05356 R39 2.63794 -0.00003 -0.00004 0.00002 -0.00002 2.63792 R40 2.05351 0.00000 0.00001 -0.00000 0.00000 2.05351 R41 2.63517 -0.00000 -0.00003 0.00004 0.00001 2.63518 R42 2.05351 -0.00000 0.00001 -0.00002 -0.00001 2.05350 R43 2.05140 -0.00005 0.00006 -0.00015 -0.00009 2.05130 R44 2.66096 -0.00002 0.00005 -0.00008 -0.00004 2.66092 R45 2.66144 -0.00006 -0.00005 -0.00001 -0.00006 2.66138 R46 2.63430 0.00001 0.00003 -0.00002 0.00001 2.63431 R47 2.04778 0.00001 0.00001 0.00001 0.00002 2.04780 R48 2.63709 0.00001 0.00002 -0.00001 0.00001 2.63710 R49 2.05389 0.00000 0.00001 -0.00001 -0.00000 2.05389 R50 2.64041 0.00001 0.00000 0.00001 0.00001 2.64042 R51 2.05378 -0.00000 0.00001 -0.00001 -0.00001 2.05378 R52 2.63078 -0.00001 -0.00004 0.00004 0.00000 2.63078 R53 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R54 2.05024 0.00003 -0.00001 0.00007 0.00006 2.05029 A1 1.85908 0.00014 0.00002 0.00027 0.00029 1.85937 A2 2.28780 -0.00009 -0.00028 0.00009 -0.00019 2.28762 A3 2.13317 -0.00005 0.00010 -0.00028 -0.00018 2.13299 A4 1.91536 -0.00012 -0.00001 -0.00023 -0.00024 1.91512 A5 2.21740 -0.00031 -0.00027 -0.00040 -0.00067 2.21673 A6 2.15038 0.00043 0.00029 0.00062 0.00091 2.15129 A7 1.91536 -0.00012 -0.00001 -0.00023 -0.00024 1.91512 A8 2.15038 0.00043 0.00029 0.00062 0.00091 2.15129 A9 2.21740 -0.00031 -0.00027 -0.00040 -0.00067 2.21673 A10 1.85908 0.00014 0.00002 0.00027 0.00029 1.85937 A11 2.28780 -0.00009 -0.00028 0.00009 -0.00019 2.28762 A12 2.13317 -0.00005 0.00010 -0.00028 -0.00018 2.13299 A13 1.87585 -0.00004 -0.00003 -0.00007 -0.00009 1.87575 A14 2.20367 0.00002 0.00001 0.00003 0.00005 2.20372 A15 2.20367 0.00002 0.00001 0.00003 0.00005 2.20372 A16 2.09937 0.00003 0.00031 -0.00032 -0.00001 2.09935 A17 2.11969 -0.00006 -0.00040 0.00037 -0.00003 2.11966 A18 2.06379 0.00003 0.00007 -0.00002 0.00005 2.06383 A19 2.10656 -0.00001 -0.00012 0.00013 0.00000 2.10656 A20 2.08458 0.00001 0.00004 -0.00004 0.00001 2.08458 A21 2.09205 0.00001 0.00008 -0.00009 -0.00001 2.09204 A22 2.10153 -0.00001 0.00003 -0.00006 -0.00003 2.10150 A23 2.08548 0.00000 0.00001 -0.00001 -0.00000 2.08548 A24 2.09617 0.00001 -0.00004 0.00007 0.00003 2.09620 A25 2.08557 0.00000 0.00006 -0.00006 -0.00000 2.08557 A26 2.09919 0.00000 -0.00004 0.00006 0.00002 2.09921 A27 2.09840 -0.00000 -0.00002 0.00000 -0.00002 2.09839 A28 2.09960 -0.00000 -0.00009 0.00011 0.00002 2.09962 A29 2.09662 0.00001 0.00004 -0.00003 0.00001 2.09663 A30 2.08693 -0.00000 0.00006 -0.00008 -0.00002 2.08691 A31 2.10920 -0.00000 0.00006 -0.00009 -0.00003 2.10916 A32 2.08479 -0.00002 -0.00014 0.00013 -0.00001 2.08478 A33 2.08911 0.00002 0.00008 -0.00004 0.00005 2.08915 A34 2.11683 0.00020 -0.00015 0.00064 0.00050 2.11733 A35 2.09737 -0.00013 0.00024 -0.00062 -0.00038 2.09699 A36 2.06898 -0.00007 -0.00009 -0.00003 -0.00012 2.06887 A37 2.10533 0.00002 0.00008 -0.00005 0.00003 2.10535 A38 2.08759 0.00001 0.00008 -0.00005 0.00002 2.08762 A39 2.09022 -0.00003 -0.00016 0.00011 -0.00005 2.09016 A40 2.09891 0.00001 0.00000 0.00002 0.00002 2.09893 A41 2.08726 -0.00000 0.00000 -0.00000 -0.00000 2.08726 A42 2.09700 -0.00001 -0.00001 -0.00001 -0.00002 2.09698 A43 2.08830 0.00000 -0.00006 0.00006 0.00001 2.08831 A44 2.09743 -0.00000 0.00004 -0.00006 -0.00002 2.09742 A45 2.09745 0.00000 0.00002 -0.00001 0.00001 2.09746 A46 2.09807 0.00000 0.00006 -0.00009 -0.00003 2.09804 A47 2.09693 -0.00000 -0.00002 0.00003 0.00001 2.09694 A48 2.08819 0.00000 -0.00004 0.00007 0.00002 2.08821 A49 2.10664 0.00003 -0.00000 0.00010 0.00010 2.10674 A50 2.08032 -0.00001 0.00002 -0.00006 -0.00003 2.08028 A51 2.09622 -0.00002 -0.00002 -0.00004 -0.00006 2.09616 A52 2.09737 -0.00013 0.00024 -0.00062 -0.00038 2.09699 A53 2.11683 0.00020 -0.00015 0.00064 0.00050 2.11733 A54 2.06898 -0.00007 -0.00009 -0.00003 -0.00012 2.06887 A55 2.10664 0.00003 -0.00000 0.00010 0.00010 2.10674 A56 2.08032 -0.00001 0.00002 -0.00006 -0.00003 2.08028 A57 2.09622 -0.00002 -0.00002 -0.00004 -0.00006 2.09616 A58 2.09807 0.00000 0.00006 -0.00009 -0.00003 2.09804 A59 2.08819 0.00000 -0.00004 0.00007 0.00002 2.08821 A60 2.09693 -0.00000 -0.00002 0.00003 0.00001 2.09694 A61 2.08830 0.00000 -0.00006 0.00006 0.00001 2.08831 A62 2.09745 0.00000 0.00002 -0.00001 0.00001 2.09746 A63 2.09743 -0.00000 0.00004 -0.00006 -0.00002 2.09742 A64 2.09891 0.00001 0.00000 0.00002 0.00002 2.09893 A65 2.09700 -0.00001 -0.00001 -0.00001 -0.00002 2.09698 A66 2.08726 -0.00000 0.00000 -0.00000 -0.00000 2.08726 A67 2.10533 0.00002 0.00008 -0.00005 0.00003 2.10535 A68 2.08759 0.00001 0.00008 -0.00005 0.00002 2.08762 A69 2.09022 -0.00003 -0.00016 0.00011 -0.00005 2.09016 A70 2.09937 0.00003 0.00031 -0.00032 -0.00001 2.09935 A71 2.11969 -0.00006 -0.00040 0.00037 -0.00003 2.11966 A72 2.06379 0.00003 0.00007 -0.00002 0.00005 2.06383 A73 2.10656 -0.00001 -0.00012 0.00013 0.00000 2.10656 A74 2.08458 0.00001 0.00004 -0.00004 0.00001 2.08458 A75 2.09205 0.00001 0.00008 -0.00009 -0.00001 2.09204 A76 2.10153 -0.00001 0.00003 -0.00006 -0.00003 2.10150 A77 2.08548 0.00000 0.00001 -0.00001 -0.00000 2.08548 A78 2.09617 0.00001 -0.00004 0.00007 0.00003 2.09620 A79 2.08557 0.00000 0.00006 -0.00006 -0.00000 2.08557 A80 2.09919 0.00000 -0.00004 0.00006 0.00002 2.09921 A81 2.09840 -0.00000 -0.00002 0.00000 -0.00002 2.09839 A82 2.09960 -0.00000 -0.00009 0.00011 0.00002 2.09962 A83 2.09662 0.00001 0.00004 -0.00003 0.00001 2.09663 A84 2.08693 -0.00000 0.00006 -0.00008 -0.00002 2.08691 A85 2.10920 -0.00000 0.00006 -0.00009 -0.00003 2.10916 A86 2.08479 -0.00002 -0.00014 0.00013 -0.00001 2.08478 A87 2.08911 0.00002 0.00008 -0.00004 0.00005 2.08915 D1 -0.00786 0.00001 -0.00023 0.00094 0.00071 -0.00715 D2 3.12378 0.00004 0.00216 -0.00069 0.00146 3.12525 D3 3.04814 -0.00002 -0.00225 0.00187 -0.00038 3.04776 D4 -0.10340 0.00001 0.00013 0.00024 0.00037 -0.10303 D5 0.00321 -0.00000 0.00009 -0.00038 -0.00029 0.00292 D6 -3.13838 -0.00000 0.00009 -0.00038 -0.00029 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D25 -0.91613 -0.00008 -0.00430 0.00183 -0.00247 -0.91859 D26 2.22736 -0.00003 -0.00294 0.00162 -0.00132 2.22604 D27 2.23666 -0.00011 -0.00698 0.00367 -0.00331 2.23335 D28 -0.90304 -0.00006 -0.00562 0.00346 -0.00216 -0.90520 D29 0.00321 -0.00000 0.00009 -0.00038 -0.00029 0.00292 D30 -3.13838 -0.00000 0.00009 -0.00038 -0.00029 -3.13867 D31 -3.06214 0.00003 0.00192 -0.00123 0.00069 -3.06145 D32 0.07946 0.00003 0.00192 -0.00123 0.00069 0.08014 D33 2.54604 0.00001 0.00398 -0.00469 -0.00071 2.54533 D34 -0.62412 0.00000 0.00307 -0.00372 -0.00065 -0.62478 D35 -0.69259 -0.00002 0.00168 -0.00361 -0.00193 -0.69451 D36 2.42043 -0.00003 0.00077 -0.00264 -0.00187 2.41856 D37 3.13100 -0.00000 -0.00078 0.00093 0.00015 3.13115 D38 -0.00682 -0.00000 -0.00042 0.00054 0.00012 -0.00670 D39 0.01707 0.00000 0.00011 -0.00001 0.00010 0.01718 D40 -3.12074 0.00001 0.00047 -0.00040 0.00007 -3.12068 D41 -3.12832 -0.00000 0.00063 -0.00081 -0.00018 -3.12850 D42 -0.00132 0.00000 0.00081 -0.00089 -0.00008 -0.00140 D43 -0.01473 -0.00001 -0.00026 0.00013 -0.00013 -0.01486 D44 3.11226 -0.00000 -0.00008 0.00005 -0.00003 3.11224 D45 -0.00785 0.00000 0.00010 -0.00012 -0.00002 -0.00787 D46 3.13579 0.00000 0.00009 -0.00008 0.00001 3.13580 D47 3.12995 -0.00000 -0.00026 0.00027 0.00001 3.12996 D48 -0.00959 -0.00000 -0.00027 0.00032 0.00004 -0.00955 D49 -0.00414 -0.00000 -0.00016 0.00013 -0.00003 -0.00417 D50 -3.13901 0.00000 -0.00008 0.00012 0.00004 -3.13897 D51 3.13539 -0.00000 -0.00015 0.00009 -0.00006 3.13533 D52 0.00052 -0.00000 -0.00007 0.00007 0.00000 0.00052 D53 0.00650 0.00000 0.00001 -0.00001 0.00000 0.00650 D54 -3.12682 0.00000 0.00019 -0.00021 -0.00002 -3.12685 D55 3.14137 -0.00000 -0.00007 0.00001 -0.00007 3.14130 D56 0.00805 -0.00000 0.00011 -0.00020 -0.00009 0.00796 D57 0.00311 0.00000 0.00020 -0.00012 0.00008 0.00319 D58 -3.12385 -0.00000 0.00002 -0.00004 -0.00002 -3.12387 D59 3.13648 0.00000 0.00002 0.00008 0.00011 3.13658 D60 0.00952 -0.00000 -0.00016 0.00016 0.00000 0.00952 D61 -3.12427 0.00002 0.00176 -0.00161 0.00015 -3.12412 D62 0.00642 -0.00000 0.00088 -0.00108 -0.00020 0.00622 D63 0.01546 -0.00003 0.00042 -0.00140 -0.00098 0.01448 D64 -3.13703 -0.00005 -0.00046 -0.00087 -0.00133 -3.13836 D65 3.13703 -0.00001 -0.00151 0.00156 0.00005 3.13708 D66 -0.00703 -0.00003 -0.00109 0.00052 -0.00057 -0.00759 D67 -0.00272 0.00004 -0.00019 0.00136 0.00117 -0.00155 D68 3.13641 0.00002 0.00023 0.00032 0.00055 3.13696 D69 -0.01722 0.00000 -0.00021 0.00039 0.00018 -0.01704 D70 3.13012 -0.00000 -0.00025 0.00028 0.00003 3.13016 D71 3.13528 0.00002 0.00067 -0.00014 0.00053 3.13582 D72 -0.00055 0.00002 0.00064 -0.00025 0.00039 -0.00017 D73 0.00597 0.00001 -0.00025 0.00069 0.00045 0.00641 D74 -3.13314 0.00000 0.00001 0.00008 0.00009 -3.13304 D75 -3.14141 0.00002 -0.00021 0.00080 0.00059 -3.14082 D76 0.00267 0.00001 0.00005 0.00019 0.00024 0.00291 D77 0.00674 -0.00000 0.00048 -0.00074 -0.00026 0.00648 D78 -3.13657 -0.00001 0.00022 -0.00062 -0.00039 -3.13696 D79 -3.13735 0.00001 0.00023 -0.00013 0.00010 -3.13725 D80 0.00254 -0.00000 -0.00003 -0.00000 -0.00004 0.00250 D81 -0.00832 -0.00002 -0.00026 -0.00030 -0.00056 -0.00889 D82 3.13575 -0.00000 -0.00069 0.00075 0.00006 3.13581 D83 3.13497 -0.00001 -0.00001 -0.00042 -0.00043 3.13454 D84 -0.00414 0.00000 -0.00043 0.00063 0.00020 -0.00394 D85 3.13703 -0.00001 -0.00151 0.00156 0.00005 3.13708 D86 -0.00703 -0.00003 -0.00109 0.00052 -0.00057 -0.00759 D87 -0.00272 0.00004 -0.00019 0.00136 0.00117 -0.00155 D88 3.13641 0.00002 0.00023 0.00032 0.00055 3.13696 D89 -3.12427 0.00002 0.00176 -0.00161 0.00015 -3.12412 D90 0.00642 -0.00000 0.00088 -0.00108 -0.00020 0.00622 D91 0.01546 -0.00003 0.00042 -0.00140 -0.00098 0.01448 D92 -3.13703 -0.00005 -0.00046 -0.00087 -0.00133 -3.13836 D93 -0.00832 -0.00002 -0.00026 -0.00030 -0.00056 -0.00889 D94 3.13497 -0.00001 -0.00001 -0.00042 -0.00043 3.13454 D95 3.13575 -0.00000 -0.00069 0.00075 0.00006 3.13581 D96 -0.00414 0.00000 -0.00043 0.00063 0.00020 -0.00394 D97 0.00674 -0.00000 0.00048 -0.00074 -0.00026 0.00648 D98 -3.13735 0.00001 0.00023 -0.00013 0.00010 -3.13725 D99 -3.13657 -0.00001 0.00022 -0.00062 -0.00039 -3.13696 D100 0.00254 -0.00000 -0.00003 -0.00000 -0.00004 0.00250 D101 0.00597 0.00001 -0.00025 0.00069 0.00045 0.00641 D102 -3.14141 0.00002 -0.00021 0.00080 0.00059 -3.14082 D103 -3.13314 0.00000 0.00001 0.00008 0.00009 -3.13304 D104 0.00267 0.00001 0.00005 0.00019 0.00024 0.00291 D105 -0.01722 0.00000 -0.00021 0.00039 0.00018 -0.01704 D106 3.13528 0.00002 0.00067 -0.00014 0.00053 3.13582 D107 3.13012 -0.00000 -0.00025 0.00028 0.00003 3.13016 D108 -0.00055 0.00002 0.00064 -0.00025 0.00039 -0.00017 D109 3.13100 -0.00000 -0.00078 0.00093 0.00015 3.13115 D110 -0.00682 -0.00000 -0.00042 0.00054 0.00012 -0.00670 D111 0.01707 0.00000 0.00011 -0.00001 0.00010 0.01718 D112 -3.12074 0.00001 0.00047 -0.00040 0.00007 -3.12068 D113 -3.12832 -0.00000 0.00063 -0.00081 -0.00018 -3.12850 D114 -0.00132 0.00000 0.00081 -0.00089 -0.00008 -0.00140 D115 -0.01473 -0.00001 -0.00026 0.00013 -0.00013 -0.01486 D116 3.11226 -0.00000 -0.00008 0.00005 -0.00003 3.11224 D117 -0.00785 0.00000 0.00010 -0.00012 -0.00002 -0.00787 D118 3.13579 0.00000 0.00009 -0.00008 0.00001 3.13580 D119 3.12995 -0.00000 -0.00026 0.00027 0.00001 3.12996 D120 -0.00959 -0.00000 -0.00027 0.00032 0.00004 -0.00955 D121 -0.00414 -0.00000 -0.00016 0.00013 -0.00003 -0.00417 D122 -3.13901 0.00000 -0.00008 0.00012 0.00004 -3.13897 D123 3.13539 -0.00000 -0.00015 0.00009 -0.00006 3.13533 D124 0.00052 -0.00000 -0.00007 0.00007 0.00000 0.00052 D125 0.00650 0.00000 0.00001 -0.00001 0.00000 0.00650 D126 -3.12682 0.00000 0.00019 -0.00021 -0.00002 -3.12685 D127 3.14137 -0.00000 -0.00007 0.00001 -0.00007 3.14130 D128 0.00805 -0.00000 0.00011 -0.00020 -0.00009 0.00796 D129 0.00311 0.00000 0.00020 -0.00012 0.00008 0.00319 D130 -3.12385 -0.00000 0.00002 -0.00004 -0.00002 -3.12387 D131 3.13648 0.00000 0.00002 0.00008 0.00011 3.13658 D132 0.00952 -0.00000 -0.00016 0.00016 0.00000 0.00952 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.018326 0.001800 NO RMS Displacement 0.003620 0.001200 NO Predicted change in Energy=-2.349303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000081 -0.001852 0.000531 2 6 0 -0.000401 -0.001711 1.359968 3 6 0 1.431483 0.001704 1.873835 4 6 0 2.295592 0.015824 0.824461 5 6 0 1.449941 0.011872 -0.429574 6 8 0 1.860917 0.018518 -1.574796 7 6 0 3.760739 0.128218 0.781239 8 6 0 4.496064 -0.550526 -0.209392 9 6 0 5.884546 -0.440090 -0.265951 10 6 0 6.568001 0.354611 0.655320 11 6 0 5.849496 1.045086 1.634756 12 6 0 4.463047 0.935616 1.696821 13 1 0 3.913350 1.489027 2.450961 14 1 0 6.370120 1.677825 2.348924 15 1 0 7.650321 0.441111 0.607753 16 1 0 6.433044 -0.976858 -1.035571 17 1 0 3.973304 -1.161474 -0.935861 18 6 0 1.777008 -0.019963 3.310331 19 6 0 1.230943 0.914792 4.207411 20 6 0 1.582967 0.894209 5.556566 21 6 0 2.469279 -0.070994 6.037653 22 6 0 3.008951 -1.013073 5.158614 23 6 0 2.670907 -0.985316 3.807341 24 1 0 3.095544 -1.715015 3.124724 25 1 0 3.696331 -1.770685 5.525286 26 1 0 2.736462 -0.090645 7.090784 27 1 0 1.158927 1.631334 6.233087 28 1 0 0.536835 1.665668 3.843111 29 6 0 -1.180518 0.006460 2.249144 30 6 0 -2.190026 0.969944 2.074289 31 6 0 -3.310206 0.985053 2.902511 32 6 0 -3.449104 0.032001 3.914374 33 6 0 -2.455577 -0.931468 4.096696 34 6 0 -1.325981 -0.939478 3.279070 35 1 0 -0.555848 -1.689124 3.431522 36 1 0 -2.555716 -1.677070 4.880848 37 1 0 -4.324998 0.041809 4.557471 38 1 0 -4.076679 1.741386 2.756237 39 1 0 -2.086445 1.708185 1.284975 40 6 0 -1.103029 -0.108389 -0.965550 41 6 0 -1.043217 0.583212 -2.190645 42 6 0 -2.078519 0.478487 -3.118254 43 6 0 -3.188859 -0.323116 -2.849969 44 6 0 -3.254493 -1.026271 -1.644330 45 6 0 -2.224257 -0.922562 -0.713774 46 1 0 -2.277439 -1.485722 0.212067 47 1 0 -4.108072 -1.664394 -1.430685 48 1 0 -3.993663 -0.405129 -3.575729 49 1 0 -2.014508 1.025160 -4.055450 50 1 0 -0.180087 1.199665 -2.412649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359437 0.000000 3 C 2.357681 1.521303 0.000000 4 C 2.439116 2.357681 1.359437 0.000000 5 C 1.512529 2.303505 2.303505 1.512529 0.000000 6 O 2.438316 3.475306 3.475306 2.438316 1.216749 7 C 3.843201 3.807622 2.575889 1.470087 2.611396 8 C 4.534362 4.793985 3.746525 2.496334 3.105421 9 C 5.906937 6.121143 4.960205 3.778551 4.460579 10 C 6.610259 6.615693 5.290854 4.289157 5.242995 11 C 6.163143 5.949167 4.545838 3.787637 4.968407 12 C 4.865775 4.573229 3.177091 2.510955 3.801798 13 H 4.852038 4.327819 2.950401 2.726348 4.067905 14 H 6.993978 6.662012 5.236909 4.657039 5.890976 15 H 7.687236 7.700355 6.361602 5.375961 6.301191 16 H 6.588570 6.933883 5.868377 4.643668 5.116262 17 H 4.243742 4.733521 3.963361 2.701756 2.828503 18 C 3.756748 2.638832 1.477626 2.539638 3.754314 19 C 4.478114 3.234829 2.513866 3.658685 4.729149 20 C 5.846237 4.573965 3.792363 4.865409 6.052279 21 C 6.522987 5.290071 4.291816 5.216807 6.547590 22 C 6.056622 4.950633 3.782585 4.511363 5.891423 23 C 4.753229 3.754064 2.499765 3.168709 4.520685 24 H 4.720001 3.954068 2.698323 2.987798 4.280559 25 H 6.878601 5.843370 4.648010 5.220291 6.609398 26 H 7.600542 6.351423 5.378481 6.282715 7.630297 27 H 6.546400 5.268602 4.661873 5.758048 6.862827 28 H 4.223070 3.038877 2.728959 3.863607 4.671684 29 C 2.539638 1.477626 2.638832 3.756748 3.754314 30 C 3.168709 2.499765 3.754064 4.753229 4.520685 31 C 4.511363 3.782585 4.950633 6.056622 5.891423 32 C 5.216807 4.291816 5.290071 6.522987 6.547590 33 C 4.865409 3.792363 4.573965 5.846237 6.052279 34 C 3.658685 2.513866 3.234829 4.478114 4.729149 35 H 3.863607 2.728959 3.038877 4.223070 4.671684 36 H 5.758048 4.661873 5.268602 6.546400 6.862827 37 H 6.282715 5.378481 6.351423 7.600542 7.630297 38 H 5.220291 4.648010 5.843370 6.878601 6.609398 39 H 2.987798 2.698323 3.954068 4.720001 4.280559 40 C 1.470087 2.575889 3.807622 3.843201 2.611396 41 C 2.496334 3.746525 4.793985 4.534362 3.105421 42 C 3.778551 4.960205 6.121143 5.906937 4.460579 43 C 4.289157 5.290854 6.615693 6.610259 5.242995 44 C 3.787637 4.545838 5.949167 6.163143 4.968407 45 C 2.510955 3.177091 4.573229 4.865775 3.801798 46 H 2.726348 2.950401 4.327819 4.852038 4.067905 47 H 4.657039 5.236909 6.662012 6.993978 5.890976 48 H 5.375961 6.361602 7.700355 7.687236 6.301191 49 H 4.643668 5.868377 6.933883 6.588570 5.116262 50 H 2.701756 3.963361 4.733521 4.243742 2.828503 6 7 8 9 10 6 O 0.000000 7 C 3.028574 0.000000 8 C 3.021943 1.408100 0.000000 9 C 4.255936 2.435187 1.394015 0.000000 10 C 5.219484 2.819189 2.420727 1.395493 0.000000 11 C 5.221478 2.435579 2.789021 2.412398 1.397248 12 C 4.279677 1.408340 2.417304 2.786701 2.419323 13 H 4.752010 2.159413 3.402472 3.871527 3.399765 14 H 6.203369 3.415814 3.875901 3.399840 2.158320 15 H 6.201557 3.906001 3.405937 2.158202 1.086813 16 H 4.710190 3.415144 2.148540 1.086870 2.156417 17 H 2.502559 2.157991 1.083648 2.149889 3.400415 18 C 4.885999 3.217678 4.479198 5.462433 5.490264 19 C 5.885074 4.330961 5.684745 6.595657 6.435475 20 C 7.190300 5.304072 6.619642 7.361090 7.011700 21 C 7.637244 5.416405 6.585088 7.178838 6.778656 22 C 6.908037 4.585754 5.589360 6.166301 5.900598 23 C 5.534543 3.403673 4.433327 5.216940 5.188255 24 H 5.158966 3.054818 3.799187 4.571723 4.737010 25 H 7.548587 5.110378 5.917339 6.332235 6.039863 26 H 8.710383 6.395889 7.523315 8.009626 7.502942 27 H 8.003562 6.225065 7.576446 8.298179 7.873982 28 H 5.815497 4.704505 6.083567 7.065170 6.946643 29 C 4.885999 5.156122 6.211137 7.512673 7.918399 30 C 5.534543 6.147527 7.227090 8.524297 8.893545 31 C 6.908037 7.431839 8.542821 9.829224 10.150187 32 C 7.637244 7.861784 8.970535 10.237921 10.538876 33 C 7.190300 7.124449 8.186136 9.425062 9.742794 34 C 5.885074 5.766616 6.798299 8.050359 8.418651 35 H 5.815497 5.381417 6.330440 7.530609 7.914125 36 H 8.003562 7.743608 8.769678 9.962816 10.257925 37 H 8.710383 8.924491 10.044151 11.301876 11.575061 38 H 7.548587 8.241847 9.356267 10.635716 10.938291 39 H 5.158966 6.077797 7.117889 8.399831 8.782259 40 C 3.028574 5.173345 5.667196 7.030340 7.854062 41 C 3.021943 5.667196 5.991190 7.262609 8.129109 42 C 4.255936 7.030340 7.262609 8.508221 9.434909 43 C 5.219484 7.854062 8.129109 9.434909 10.389547 44 C 5.221478 7.511971 7.896614 9.260970 10.182171 45 C 4.279677 6.257745 6.749483 8.135479 8.989404 46 H 4.752010 6.276014 6.850735 8.242563 9.045723 47 H 6.203369 8.368050 8.761474 10.134493 11.063739 48 H 6.201557 8.910577 9.133938 10.418006 11.402969 49 H 4.710190 7.586274 7.724150 8.882697 9.813279 50 H 2.502559 5.184499 5.457463 6.639042 7.460780 11 12 13 14 15 11 C 0.000000 12 C 1.392148 0.000000 13 H 2.147542 1.084969 0.000000 14 H 1.086942 2.147798 2.466125 0.000000 15 H 2.159280 3.404309 4.296568 2.489990 0.000000 16 H 3.399917 3.873553 4.958363 4.301872 2.488556 17 H 3.872606 3.401273 4.301084 4.959451 4.297846 18 C 4.530678 3.275874 2.753094 4.990337 6.481692 19 C 5.288342 4.092675 3.257325 5.517910 7.374979 20 C 5.797122 4.816036 3.928011 5.815484 7.842757 21 C 5.661891 4.881721 4.169336 5.646384 7.522584 22 C 4.972152 4.230343 3.796028 5.141279 6.660879 23 C 4.352710 3.369873 3.083149 4.785758 6.088237 24 H 4.174016 3.306784 3.374708 4.778711 5.632940 25 H 5.263165 4.750691 4.486011 5.397281 6.686420 26 H 6.383503 5.755792 5.040673 6.230264 8.152206 27 H 6.594677 5.654992 4.680979 6.499647 8.671748 28 H 5.786737 4.533727 3.656520 6.021624 7.910042 29 C 7.132834 5.746149 5.309070 7.734051 8.992598 30 C 8.051879 6.663861 6.136980 8.593755 9.963073 31 C 9.247213 7.866358 7.255180 9.720859 11.211375 32 C 9.627407 8.266572 7.646583 10.078519 11.588717 33 C 8.884940 7.557299 7.009313 9.367820 10.778955 34 C 7.624286 6.287475 5.833866 8.182018 9.466571 35 H 7.192545 5.923492 5.570985 7.776721 8.936038 36 H 9.412483 8.138009 7.601140 9.865927 11.265400 37 H 10.633398 9.285038 8.625670 11.042634 12.616179 38 H 10.013566 8.642832 7.999840 10.454929 11.992882 39 H 7.971274 6.607748 6.115970 8.523286 9.842191 40 C 7.511971 6.257745 6.276014 8.368050 8.910577 41 C 7.896614 6.749483 6.850735 8.761474 9.133938 42 C 9.260970 8.135479 8.242563 10.134493 10.418006 43 C 10.182171 8.989404 9.045723 11.063739 11.402969 44 C 9.895733 8.635550 8.629954 10.765285 11.231209 45 C 8.635550 7.347369 7.314474 9.487119 10.055512 46 H 8.629954 7.314474 7.224102 9.452748 10.120754 47 H 10.765285 9.487119 9.452748 11.629633 12.118093 48 H 11.231209 10.055512 10.120754 12.118093 12.401613 49 H 9.706771 8.663450 8.814083 10.570901 10.746883 50 H 7.263694 6.206139 6.363542 8.112116 8.426952 16 17 18 19 20 16 H 0.000000 17 H 2.468673 0.000000 18 C 6.440589 4.914969 0.000000 19 C 7.624242 6.187461 1.405954 0.000000 20 C 8.395261 7.217420 2.432885 1.394476 0.000000 21 C 8.158586 7.216727 2.814272 2.419718 1.395926 22 C 7.077688 6.172085 2.433126 2.789760 2.414440 23 C 6.132500 4.921915 1.406407 2.417429 2.788550 24 H 5.384407 4.191089 2.155502 3.400711 3.874248 25 H 7.152944 6.495712 3.413921 3.876432 3.401315 26 H 8.971496 8.191672 3.900945 3.404604 2.157386 27 H 9.351597 8.192333 3.413401 2.149879 1.086667 28 H 8.096281 6.529979 2.159453 1.085503 2.150691 29 C 8.350006 6.170107 3.142257 3.236515 4.400453 30 C 9.371159 7.182659 4.271426 4.031908 5.134926 31 C 10.690580 8.508243 5.201550 4.725435 5.567351 32 C 11.098496 8.946582 5.261161 4.771587 5.363016 33 C 10.264006 8.167622 4.400453 4.124484 4.666278 34 C 8.878063 6.774759 3.236515 3.292112 4.124484 35 H 8.325074 6.313927 2.871063 3.251924 3.970384 36 H 10.783883 8.759455 4.897451 4.637894 4.919021 37 H 12.167796 10.024291 6.228454 5.634991 6.052175 38 H 11.498737 9.319894 6.137998 5.564173 6.371117 39 H 9.229090 7.063117 4.691997 4.491678 5.689783 40 C 7.586274 5.184499 5.156122 5.766616 7.124449 41 C 7.724150 5.457463 6.211137 6.798299 8.186136 42 C 8.882697 6.639042 7.512673 8.050359 9.425062 43 C 9.813279 7.460780 7.918399 8.418651 9.742794 44 C 9.706771 7.263694 7.132834 7.624286 8.884940 45 C 8.663450 6.206139 5.746149 6.287475 7.557299 46 H 8.814083 6.363542 5.309070 5.833866 7.009313 47 H 10.570901 8.112116 7.734051 8.182018 9.367820 48 H 10.746883 8.426952 8.992598 9.466571 10.778955 49 H 9.191784 7.096978 8.350006 8.878063 10.264006 50 H 7.096978 5.000654 6.170107 6.774759 8.167622 21 22 23 24 25 21 C 0.000000 22 C 1.396950 0.000000 23 C 2.418870 1.393191 0.000000 24 H 3.402965 2.153353 1.085700 0.000000 25 H 2.158038 1.086700 2.149333 2.475226 0.000000 26 H 1.086673 2.158334 3.403782 4.300832 2.488909 27 H 2.157113 3.401466 3.875201 4.960893 4.302690 28 H 3.400934 3.875250 3.403419 4.300244 4.961921 29 C 5.261161 5.201550 4.271426 4.691997 6.137998 30 C 6.204912 6.361979 5.518621 6.020770 7.353206 31 C 6.659338 7.001018 6.361979 6.955098 7.972741 32 C 6.288575 6.659338 6.204912 6.819680 7.543339 33 C 5.363016 5.567351 5.134926 5.689783 6.371117 34 C 4.771587 4.725435 4.031908 4.491678 5.564173 35 H 4.308324 4.018418 3.323933 3.664350 4.740415 36 H 5.400764 5.611022 5.380384 5.917952 6.285870 37 H 6.954556 7.433771 7.110581 7.759100 8.280309 38 H 7.543339 7.972741 7.353206 7.970149 8.967829 39 H 6.819680 6.955098 6.020770 6.477344 7.970149 40 C 7.861784 7.431839 6.147527 6.077797 8.241847 41 C 8.970535 8.542821 7.227090 7.117889 9.356267 42 C 10.237921 9.829224 8.524297 8.399831 10.635716 43 C 10.538876 10.150187 8.893545 8.782259 10.938291 44 C 9.627407 9.247213 8.051879 7.971274 10.013566 45 C 8.266572 7.866358 6.663861 6.607748 8.642832 46 H 7.646583 7.255180 6.136980 6.115970 7.999840 47 H 10.078519 9.720859 8.593755 8.523286 10.454929 48 H 11.588717 11.211375 9.963073 9.842191 11.992882 49 H 11.098496 10.690580 9.371159 9.229090 11.498737 50 H 8.946582 8.508243 7.182659 7.063117 9.319894 26 27 28 29 30 26 H 0.000000 27 H 2.487865 0.000000 28 H 4.297718 2.469851 0.000000 29 C 6.228454 4.897451 2.871063 0.000000 30 C 7.110581 5.380384 3.323933 1.406407 0.000000 31 C 7.433771 5.611022 4.018418 2.433126 1.393191 32 C 6.954556 5.400764 4.308324 2.814272 2.418870 33 C 6.052175 4.919021 3.970384 2.432885 2.788550 34 C 5.634991 4.637894 3.251924 1.405954 2.417429 35 H 5.175388 4.670617 3.552181 2.159453 3.403419 36 H 5.950438 5.154868 4.670617 3.413401 3.875201 37 H 7.503295 5.950438 5.175388 3.900945 3.403782 38 H 8.280309 6.285870 4.740415 3.413921 2.149333 39 H 7.759100 5.917952 3.664350 2.155502 1.085700 40 C 8.924491 7.743608 5.381417 3.217678 3.403673 41 C 10.044151 8.769678 6.330440 4.479198 4.433327 42 C 11.301876 9.962816 7.530609 5.462433 5.216940 43 C 11.575061 10.257925 7.914125 5.490264 5.188255 44 C 10.633398 9.412483 7.192545 4.530678 4.352710 45 C 9.285038 8.138009 5.923492 3.275874 3.369873 46 H 8.625670 7.601140 5.570985 2.753094 3.083149 47 H 11.042634 9.865927 7.776721 4.990337 4.785758 48 H 12.616179 11.265400 8.936038 6.481692 6.088237 49 H 12.167796 10.783883 8.325074 6.440589 6.132500 50 H 10.024291 8.759455 6.313927 4.914969 4.921915 31 32 33 34 35 31 C 0.000000 32 C 1.396950 0.000000 33 C 2.414440 1.395926 0.000000 34 C 2.789760 2.419718 1.394476 0.000000 35 H 3.875250 3.400934 2.150691 1.085503 0.000000 36 H 3.401466 2.157113 1.086667 2.149879 2.469851 37 H 2.158334 1.086673 2.157386 3.404604 4.297718 38 H 1.086700 2.158038 3.401315 3.876432 4.961921 39 H 2.153353 3.402965 3.874248 3.400711 4.300244 40 C 4.585754 5.416405 5.304072 4.330961 4.704505 41 C 5.589360 6.585088 6.619642 5.684745 6.083567 42 C 6.166301 7.178838 7.361090 6.595657 7.065170 43 C 5.900598 6.778656 7.011700 6.435475 6.946643 44 C 4.972152 5.661891 5.797122 5.288342 5.786737 45 C 4.230343 4.881721 4.816036 4.092675 4.533727 46 H 3.796028 4.169336 3.928011 3.257325 3.656520 47 H 5.141279 5.646384 5.815484 5.517910 6.021624 48 H 6.660879 7.522584 7.842757 7.374979 7.910042 49 H 7.077688 8.158586 8.395261 7.624242 8.096281 50 H 6.172085 7.216727 7.217420 6.187461 6.529979 36 37 38 39 40 36 H 0.000000 37 H 2.487865 0.000000 38 H 4.302690 2.488909 0.000000 39 H 4.960893 4.300832 2.475226 0.000000 40 C 6.225065 6.395889 5.110378 3.054818 0.000000 41 C 7.576446 7.523315 5.917339 3.799187 1.408100 42 C 8.298179 8.009626 6.332235 4.571723 2.435187 43 C 7.873982 7.502942 6.039863 4.737010 2.819189 44 C 6.594677 6.383503 5.263165 4.174016 2.435579 45 C 5.654992 5.755792 4.750691 3.306784 1.408340 46 H 4.680979 5.040673 4.486011 3.374708 2.159413 47 H 6.499647 6.230264 5.397281 4.778711 3.415814 48 H 8.671748 8.152206 6.686420 5.632940 3.906001 49 H 9.351597 8.971496 7.152944 5.384407 3.415144 50 H 8.192333 8.191672 6.495712 4.191089 2.157991 41 42 43 44 45 41 C 0.000000 42 C 1.394015 0.000000 43 C 2.420727 1.395493 0.000000 44 C 2.789021 2.412398 1.397248 0.000000 45 C 2.417304 2.786701 2.419323 1.392148 0.000000 46 H 3.402472 3.871527 3.399765 2.147542 1.084969 47 H 3.875901 3.399840 2.158320 1.086942 2.147798 48 H 3.405937 2.158202 1.086813 2.159280 3.404309 49 H 2.148540 1.086870 2.156417 3.399917 3.873553 50 H 1.083648 2.149889 3.400415 3.872606 3.401273 46 47 48 49 50 46 H 0.000000 47 H 2.466125 0.000000 48 H 4.296568 2.489990 0.000000 49 H 4.958363 4.301872 2.488556 0.000000 50 H 4.301084 4.959451 4.297846 2.468673 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469012 -1.125766 1.037106 2 6 0 0.296036 -0.700681 -0.242523 3 6 0 -0.296036 0.700681 -0.242523 4 6 0 -0.469012 1.125766 1.037106 5 6 0 -0.000000 0.000000 1.931769 6 8 0 -0.000000 0.000000 3.148519 7 6 0 -0.902115 2.424266 1.573277 8 6 0 -1.672551 2.485189 2.750334 9 6 0 -2.077393 3.712397 3.273152 10 6 0 -1.716296 4.903060 2.641226 11 6 0 -0.939860 4.857782 1.480451 12 6 0 -0.535582 3.634434 0.953143 13 1 0 0.080975 3.611143 0.060689 14 1 0 -0.641180 5.779358 0.987571 15 1 0 -2.031044 5.858742 3.052039 16 1 0 -2.676218 3.736319 4.179861 17 1 0 -1.948820 1.566441 3.254190 18 6 0 -0.626849 1.440662 -1.477986 19 6 0 0.321090 1.614435 -2.501667 20 6 0 -0.000000 2.333139 -3.652722 21 6 0 -1.277445 2.873096 -3.811435 22 6 0 -2.232058 2.696568 -2.806934 23 6 0 -1.909268 1.992107 -1.649124 24 1 0 -2.650904 1.860565 -0.867192 25 1 0 -3.230289 3.109779 -2.924016 26 1 0 -1.528569 3.426125 -4.712519 27 1 0 0.749026 2.466197 -4.428673 28 1 0 1.315309 1.193508 -2.389126 29 6 0 0.626849 -1.440662 -1.477986 30 6 0 1.909268 -1.992107 -1.649124 31 6 0 2.232058 -2.696568 -2.806934 32 6 0 1.277445 -2.873096 -3.811435 33 6 0 0.000000 -2.333139 -3.652722 34 6 0 -0.321090 -1.614435 -2.501667 35 1 0 -1.315309 -1.193508 -2.389126 36 1 0 -0.749026 -2.466197 -4.428673 37 1 0 1.528569 -3.426125 -4.712519 38 1 0 3.230289 -3.109779 -2.924016 39 1 0 2.650904 -1.860565 -0.867192 40 6 0 0.902115 -2.424266 1.573277 41 6 0 1.672551 -2.485189 2.750334 42 6 0 2.077393 -3.712397 3.273152 43 6 0 1.716296 -4.903060 2.641226 44 6 0 0.939860 -4.857782 1.480451 45 6 0 0.535582 -3.634434 0.953143 46 1 0 -0.080975 -3.611143 0.060689 47 1 0 0.641180 -5.779358 0.987571 48 1 0 2.031044 -5.858742 3.052039 49 1 0 2.676218 -3.736319 4.179861 50 1 0 1.948820 -1.566441 3.254190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2043022 0.1356757 0.0867260 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.8853969249 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000437 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1192.33855902 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073258 -0.000013609 0.000042407 2 6 -0.000038322 0.000104870 -0.000013644 3 6 0.000038640 -0.000104864 0.000012758 4 6 -0.000083556 0.000013443 -0.000013710 5 6 0.000001240 0.000000020 -0.000003455 6 8 0.000000056 0.000000001 -0.000000156 7 6 0.000058015 0.000007816 0.000025733 8 6 -0.000016041 0.000001761 0.000015776 9 6 0.000009102 -0.000003202 -0.000009861 10 6 -0.000010164 0.000001683 0.000007818 11 6 0.000007769 0.000001784 0.000001820 12 6 -0.000015874 0.000002193 -0.000034942 13 1 -0.000014279 -0.000004305 0.000006274 14 1 0.000000538 0.000000833 0.000000302 15 1 -0.000000525 0.000000594 0.000001449 16 1 0.000000633 0.000000808 -0.000001682 17 1 -0.000009044 -0.000003666 -0.000011975 18 6 -0.000009760 0.000065157 -0.000033510 19 6 -0.000007725 -0.000045980 0.000014558 20 6 0.000005123 -0.000013614 -0.000003876 21 6 0.000010873 0.000029026 -0.000003209 22 6 -0.000002839 -0.000006390 -0.000014373 23 6 -0.000007591 -0.000032897 0.000021546 24 1 0.000000476 -0.000000514 0.000000863 25 1 0.000001949 0.000000894 0.000000201 26 1 -0.000006164 -0.000003346 0.000003421 27 1 -0.000000332 0.000000417 0.000001314 28 1 -0.000009799 0.000014401 -0.000006846 29 6 0.000029080 -0.000064844 -0.000020326 30 6 -0.000007961 0.000032646 0.000021793 31 6 0.000011307 0.000006527 -0.000009222 32 6 -0.000006245 -0.000028951 -0.000009688 33 6 -0.000001540 0.000013672 -0.000006109 34 6 -0.000003463 0.000045799 0.000016619 35 1 0.000011969 -0.000014366 0.000000799 36 1 -0.000000578 -0.000000432 0.000001221 37 1 0.000002571 0.000003288 0.000006594 38 1 -0.000001629 -0.000000889 -0.000001093 39 1 -0.000000919 0.000000507 0.000000369 40 6 -0.000061110 -0.000007866 -0.000017108 41 6 0.000002357 -0.000001982 0.000022356 42 6 -0.000000767 0.000003337 -0.000013365 43 6 0.000002881 -0.000001801 0.000012479 44 6 -0.000007147 -0.000001774 -0.000003553 45 6 0.000034477 -0.000001892 -0.000016896 46 1 0.000007016 0.000004188 0.000013965 47 1 -0.000000604 -0.000000834 -0.000000118 48 1 -0.000000514 -0.000000611 0.000001446 49 1 0.000000583 -0.000000788 -0.000001709 50 1 0.000014581 0.000003755 -0.000003454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104870 RMS 0.000022611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037850 RMS 0.000010583 Search for a local minimum. Step number 3 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.26D-06 DEPred=-2.35D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 2.5227D-01 3.0194D-02 Trust test= 9.62D-01 RLast= 1.01D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00599 0.00918 0.01057 0.01061 0.01102 Eigenvalues --- 0.01161 0.01422 0.01470 0.01490 0.01718 Eigenvalues --- 0.01727 0.01732 0.01825 0.01852 0.01901 Eigenvalues --- 0.02003 0.02003 0.02026 0.02066 0.02068 Eigenvalues --- 0.02080 0.02081 0.02088 0.02088 0.02095 Eigenvalues --- 0.02114 0.02123 0.02129 0.02130 0.02130 Eigenvalues --- 0.02134 0.02136 0.02136 0.02137 0.02146 Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02156 Eigenvalues --- 0.02157 0.02158 0.02158 0.02164 0.02164 Eigenvalues --- 0.02181 0.02415 0.15983 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16032 0.21888 0.21999 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22001 0.22024 Eigenvalues --- 0.23397 0.23465 0.23470 0.23501 0.23769 Eigenvalues --- 0.24851 0.24859 0.24988 0.24989 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25270 0.28371 Eigenvalues --- 0.30588 0.30664 0.33185 0.34835 0.35118 Eigenvalues --- 0.35168 0.35168 0.35176 0.35176 0.35182 Eigenvalues --- 0.35183 0.35195 0.35195 0.35199 0.35199 Eigenvalues --- 0.35200 0.35200 0.35293 0.35307 0.35327 Eigenvalues --- 0.35395 0.35405 0.35533 0.35558 0.35631 Eigenvalues --- 0.35723 0.36819 0.41170 0.41210 0.41392 Eigenvalues --- 0.41577 0.41677 0.41743 0.41752 0.41969 Eigenvalues --- 0.44900 0.44904 0.45084 0.45178 0.45409 Eigenvalues --- 0.45433 0.45541 0.45627 0.46304 0.46317 Eigenvalues --- 0.46355 0.46359 0.46662 0.46667 0.46810 Eigenvalues --- 0.46812 0.49088 0.52584 0.96843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.61766108D-07. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24663 0.00000 0.75337 Iteration 1 RMS(Cart)= 0.00530907 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.59D-12 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56896 -0.00002 0.00000 0.00000 0.00000 2.56897 R2 2.85827 -0.00003 0.00012 0.00000 0.00012 2.85838 R3 2.77806 0.00001 0.00007 0.00000 0.00007 2.77814 R4 2.87485 -0.00003 -0.00057 0.00000 -0.00057 2.87427 R5 2.79231 -0.00003 0.00010 0.00000 0.00010 2.79240 R6 2.56896 -0.00002 0.00000 0.00000 0.00000 2.56897 R7 2.79231 -0.00003 0.00010 0.00000 0.00010 2.79240 R8 2.85827 -0.00003 0.00012 0.00000 0.00012 2.85838 R9 2.77806 0.00001 0.00007 0.00000 0.00007 2.77814 R10 2.29932 0.00000 -0.00002 0.00000 -0.00002 2.29930 R11 2.66092 -0.00001 0.00008 0.00000 0.00008 2.66100 R12 2.66138 -0.00003 -0.00001 0.00000 -0.00001 2.66136 R13 2.63431 0.00001 0.00003 0.00000 0.00003 2.63433 R14 2.04780 0.00001 -0.00001 0.00000 -0.00001 2.04779 R15 2.63710 0.00001 0.00001 0.00000 0.00001 2.63711 R16 2.05389 0.00000 0.00001 0.00000 0.00001 2.05390 R17 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64041 R18 2.05378 -0.00000 0.00001 0.00000 0.00001 2.05379 R19 2.63078 -0.00000 -0.00004 0.00000 -0.00004 2.63074 R20 2.05402 0.00000 -0.00000 0.00000 -0.00000 2.05402 R21 2.05029 0.00001 -0.00005 0.00000 -0.00005 2.05024 R22 2.65687 -0.00001 -0.00004 0.00000 -0.00004 2.65682 R23 2.65772 0.00002 -0.00006 0.00000 -0.00006 2.65766 R24 2.63518 -0.00000 -0.00004 0.00000 -0.00004 2.63514 R25 2.05130 0.00002 0.00013 0.00000 0.00013 2.05143 R26 2.63792 -0.00001 -0.00003 0.00000 -0.00003 2.63789 R27 2.05350 0.00000 0.00002 0.00000 0.00002 2.05352 R28 2.63985 0.00001 -0.00003 0.00000 -0.00003 2.63982 R29 2.05351 0.00000 0.00001 0.00000 0.00001 2.05352 R30 2.63275 -0.00001 0.00005 0.00000 0.00005 2.63280 R31 2.05356 0.00000 0.00002 0.00000 0.00002 2.05359 R32 2.05168 -0.00000 0.00009 0.00000 0.00009 2.05177 R33 2.65772 0.00002 -0.00006 0.00000 -0.00006 2.65766 R34 2.65687 -0.00001 -0.00004 0.00000 -0.00004 2.65682 R35 2.63275 -0.00001 0.00005 0.00000 0.00005 2.63280 R36 2.05168 -0.00000 0.00009 0.00000 0.00009 2.05177 R37 2.63985 0.00001 -0.00003 0.00000 -0.00003 2.63982 R38 2.05356 0.00000 0.00002 0.00000 0.00002 2.05359 R39 2.63792 -0.00001 -0.00003 0.00000 -0.00003 2.63789 R40 2.05351 0.00000 0.00001 0.00000 0.00001 2.05352 R41 2.63518 -0.00000 -0.00004 0.00000 -0.00004 2.63514 R42 2.05350 0.00000 0.00002 0.00000 0.00002 2.05352 R43 2.05130 0.00002 0.00013 0.00000 0.00013 2.05143 R44 2.66092 -0.00001 0.00008 0.00000 0.00008 2.66100 R45 2.66138 -0.00003 -0.00001 0.00000 -0.00001 2.66136 R46 2.63431 0.00001 0.00003 0.00000 0.00003 2.63433 R47 2.04780 0.00001 -0.00001 0.00000 -0.00001 2.04779 R48 2.63710 0.00001 0.00001 0.00000 0.00001 2.63711 R49 2.05389 0.00000 0.00001 0.00000 0.00001 2.05390 R50 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64041 R51 2.05378 -0.00000 0.00001 0.00000 0.00001 2.05379 R52 2.63078 -0.00000 -0.00004 0.00000 -0.00004 2.63074 R53 2.05402 0.00000 -0.00000 0.00000 -0.00000 2.05402 R54 2.05029 0.00001 -0.00005 0.00000 -0.00005 2.05024 A1 1.85937 0.00002 -0.00019 0.00000 -0.00019 1.85918 A2 2.28762 -0.00001 -0.00016 0.00000 -0.00016 2.28746 A3 2.13299 -0.00001 0.00025 0.00000 0.00025 2.13324 A4 1.91512 -0.00001 0.00017 0.00000 0.00017 1.91529 A5 2.21673 0.00004 0.00021 0.00000 0.00022 2.21695 A6 2.15129 -0.00003 -0.00037 0.00000 -0.00037 2.15092 A7 1.91512 -0.00001 0.00017 0.00000 0.00017 1.91529 A8 2.15129 -0.00003 -0.00037 0.00000 -0.00037 2.15092 A9 2.21673 0.00004 0.00021 0.00000 0.00022 2.21695 A10 1.85937 0.00002 -0.00019 0.00000 -0.00019 1.85918 A11 2.28762 -0.00001 -0.00016 0.00000 -0.00016 2.28746 A12 2.13299 -0.00001 0.00025 0.00000 0.00025 2.13324 A13 1.87575 -0.00003 0.00004 0.00000 0.00004 1.87579 A14 2.20372 0.00001 -0.00002 0.00000 -0.00002 2.20370 A15 2.20372 0.00001 -0.00002 0.00000 -0.00002 2.20370 A16 2.09935 0.00000 0.00035 0.00000 0.00035 2.09970 A17 2.11966 -0.00003 -0.00041 0.00000 -0.00041 2.11925 A18 2.06383 0.00002 0.00004 0.00000 0.00004 2.06387 A19 2.10656 -0.00001 -0.00014 0.00000 -0.00014 2.10642 A20 2.08458 0.00000 0.00004 0.00000 0.00004 2.08463 A21 2.09204 0.00001 0.00009 0.00000 0.00009 2.09213 A22 2.10150 -0.00001 0.00005 0.00000 0.00005 2.10156 A23 2.08548 0.00000 0.00001 0.00000 0.00001 2.08549 A24 2.09620 0.00000 -0.00007 0.00000 -0.00007 2.09613 A25 2.08557 0.00001 0.00007 0.00000 0.00007 2.08563 A26 2.09921 -0.00000 -0.00006 0.00000 -0.00006 2.09915 A27 2.09839 -0.00001 -0.00001 0.00000 -0.00001 2.09838 A28 2.09962 -0.00001 -0.00011 0.00000 -0.00011 2.09950 A29 2.09663 0.00000 0.00003 0.00000 0.00003 2.09666 A30 2.08691 0.00000 0.00008 0.00000 0.00008 2.08699 A31 2.10916 -0.00000 0.00009 0.00000 0.00009 2.10925 A32 2.08478 -0.00001 -0.00014 0.00000 -0.00014 2.08464 A33 2.08915 0.00001 0.00005 0.00000 0.00005 2.08921 A34 2.11733 0.00001 -0.00053 0.00000 -0.00053 2.11679 A35 2.09699 -0.00000 0.00054 0.00000 0.00054 2.09753 A36 2.06887 -0.00001 -0.00001 0.00000 -0.00001 2.06886 A37 2.10535 0.00000 0.00006 0.00000 0.00006 2.10542 A38 2.08762 -0.00000 0.00006 0.00000 0.00006 2.08768 A39 2.09016 -0.00000 -0.00013 0.00000 -0.00013 2.09003 A40 2.09893 0.00001 -0.00001 0.00000 -0.00001 2.09892 A41 2.08726 -0.00000 0.00000 0.00000 0.00000 2.08727 A42 2.09698 -0.00000 0.00001 0.00000 0.00001 2.09698 A43 2.08831 -0.00000 -0.00007 0.00000 -0.00007 2.08824 A44 2.09742 -0.00000 0.00006 0.00000 0.00006 2.09747 A45 2.09746 0.00000 0.00001 0.00000 0.00001 2.09747 A46 2.09804 -0.00000 0.00009 0.00000 0.00009 2.09813 A47 2.09694 -0.00000 -0.00003 0.00000 -0.00003 2.09691 A48 2.08821 0.00000 -0.00007 0.00000 -0.00007 2.08815 A49 2.10674 -0.00000 -0.00007 0.00000 -0.00007 2.10667 A50 2.08028 0.00000 0.00005 0.00000 0.00005 2.08034 A51 2.09616 -0.00000 0.00002 0.00000 0.00002 2.09618 A52 2.09699 -0.00000 0.00054 0.00000 0.00054 2.09753 A53 2.11733 0.00001 -0.00053 0.00000 -0.00053 2.11679 A54 2.06887 -0.00001 -0.00001 0.00000 -0.00001 2.06886 A55 2.10674 -0.00000 -0.00007 0.00000 -0.00007 2.10667 A56 2.08028 0.00000 0.00005 0.00000 0.00005 2.08034 A57 2.09616 -0.00000 0.00002 0.00000 0.00002 2.09618 A58 2.09804 -0.00000 0.00009 0.00000 0.00009 2.09813 A59 2.08821 0.00000 -0.00007 0.00000 -0.00007 2.08815 A60 2.09694 -0.00000 -0.00003 0.00000 -0.00003 2.09691 A61 2.08831 -0.00000 -0.00007 0.00000 -0.00007 2.08824 A62 2.09746 0.00000 0.00001 0.00000 0.00001 2.09747 A63 2.09742 -0.00000 0.00006 0.00000 0.00006 2.09747 A64 2.09893 0.00001 -0.00001 0.00000 -0.00001 2.09892 A65 2.09698 -0.00000 0.00001 0.00000 0.00001 2.09698 A66 2.08726 -0.00000 0.00000 0.00000 0.00000 2.08727 A67 2.10535 0.00000 0.00006 0.00000 0.00006 2.10542 A68 2.08762 -0.00000 0.00006 0.00000 0.00006 2.08768 A69 2.09016 -0.00000 -0.00013 0.00000 -0.00013 2.09003 A70 2.09935 0.00000 0.00035 0.00000 0.00035 2.09970 A71 2.11966 -0.00003 -0.00041 0.00000 -0.00041 2.11925 A72 2.06383 0.00002 0.00004 0.00000 0.00004 2.06387 A73 2.10656 -0.00001 -0.00014 0.00000 -0.00014 2.10642 A74 2.08458 0.00000 0.00004 0.00000 0.00004 2.08463 A75 2.09204 0.00001 0.00009 0.00000 0.00009 2.09213 A76 2.10150 -0.00001 0.00005 0.00000 0.00005 2.10156 A77 2.08548 0.00000 0.00001 0.00000 0.00001 2.08549 A78 2.09620 0.00000 -0.00007 0.00000 -0.00007 2.09613 A79 2.08557 0.00001 0.00007 0.00000 0.00007 2.08563 A80 2.09921 -0.00000 -0.00006 0.00000 -0.00006 2.09915 A81 2.09839 -0.00001 -0.00001 0.00000 -0.00001 2.09838 A82 2.09962 -0.00001 -0.00011 0.00000 -0.00011 2.09950 A83 2.09663 0.00000 0.00003 0.00000 0.00003 2.09666 A84 2.08691 0.00000 0.00008 0.00000 0.00008 2.08699 A85 2.10916 -0.00000 0.00009 0.00000 0.00009 2.10925 A86 2.08478 -0.00001 -0.00014 0.00000 -0.00014 2.08464 A87 2.08915 0.00001 0.00005 0.00000 0.00005 2.08921 D1 -0.00715 -0.00002 -0.00078 0.00000 -0.00078 -0.00793 D2 3.12525 -0.00000 0.00123 0.00000 0.00123 3.12648 D3 3.04776 -0.00002 -0.00215 0.00000 -0.00215 3.04560 D4 -0.10303 -0.00001 -0.00013 0.00000 -0.00013 -0.10317 D5 0.00292 0.00001 0.00032 0.00000 0.00032 0.00324 D6 -3.13867 0.00001 0.00032 0.00000 0.00032 -3.13835 D7 -3.06145 0.00001 0.00156 0.00000 0.00156 -3.05989 D8 0.08014 0.00001 0.00156 0.00000 0.00156 0.08170 D9 2.54533 0.00000 0.00484 0.00000 0.00484 2.55018 D10 -0.62478 -0.00001 0.00382 0.00000 0.00382 -0.62096 D11 -0.69451 -0.00000 0.00327 0.00000 0.00327 -0.69124 D12 2.41856 -0.00001 0.00224 0.00000 0.00224 2.42081 D13 0.00953 0.00003 0.00105 0.00000 0.00105 0.01058 D14 -3.12328 0.00001 -0.00088 0.00000 -0.00088 -3.12416 D15 -3.12328 0.00001 -0.00088 0.00000 -0.00088 -3.12416 D16 0.02710 -0.00001 -0.00281 0.00000 -0.00281 0.02429 D17 -0.90520 -0.00001 -0.00446 0.00000 -0.00446 -0.90966 D18 2.23335 -0.00000 -0.00507 0.00000 -0.00507 2.22828 D19 2.22604 0.00001 -0.00219 0.00000 -0.00219 2.22386 D20 -0.91859 0.00002 -0.00279 0.00000 -0.00279 -0.92139 D21 -0.00715 -0.00002 -0.00078 0.00000 -0.00078 -0.00793 D22 3.04776 -0.00002 -0.00215 0.00000 -0.00215 3.04560 D23 3.12525 -0.00000 0.00123 0.00000 0.00123 3.12648 D24 -0.10303 -0.00001 -0.00013 0.00000 -0.00013 -0.10317 D25 -0.91859 0.00002 -0.00279 0.00000 -0.00279 -0.92139 D26 2.22604 0.00001 -0.00219 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3.11217 D45 -0.00787 0.00000 0.00013 0.00000 0.00013 -0.00775 D46 3.13580 0.00000 0.00009 0.00000 0.00009 3.13589 D47 3.12996 -0.00000 -0.00029 0.00000 -0.00029 3.12967 D48 -0.00955 -0.00000 -0.00033 0.00000 -0.00033 -0.00988 D49 -0.00417 -0.00000 -0.00015 0.00000 -0.00015 -0.00432 D50 -3.13897 -0.00000 -0.00011 0.00000 -0.00011 -3.13909 D51 3.13533 -0.00000 -0.00011 0.00000 -0.00011 3.13521 D52 0.00052 -0.00000 -0.00008 0.00000 -0.00008 0.00045 D53 0.00650 0.00000 0.00001 0.00000 0.00001 0.00651 D54 -3.12685 0.00000 0.00022 0.00000 0.00022 -3.12662 D55 3.14130 -0.00000 -0.00003 0.00000 -0.00003 3.14128 D56 0.00796 -0.00000 0.00019 0.00000 0.00019 0.00815 D57 0.00319 0.00000 0.00016 0.00000 0.00016 0.00335 D58 -3.12387 -0.00000 0.00004 0.00000 0.00004 -3.12383 D59 3.13658 0.00000 -0.00005 0.00000 -0.00005 3.13653 D60 0.00952 -0.00000 -0.00017 0.00000 -0.00017 0.00935 D61 -3.12412 0.00000 0.00179 0.00000 0.00179 -3.12233 D62 0.00622 -0.00000 0.00110 0.00000 0.00110 0.00732 D63 0.01448 0.00001 0.00120 0.00000 0.00120 0.01568 D64 -3.13836 0.00001 0.00050 0.00000 0.00050 -3.13786 D65 3.13708 -0.00000 -0.00168 0.00000 -0.00167 3.13541 D66 -0.00759 0.00000 -0.00075 0.00000 -0.00075 -0.00835 D67 -0.00155 -0.00001 -0.00108 0.00000 -0.00108 -0.00263 D68 3.13696 -0.00001 -0.00016 0.00000 -0.00016 3.13680 D69 -0.01704 -0.00000 -0.00036 0.00000 -0.00036 -0.01741 D70 3.13016 -0.00000 -0.00029 0.00000 -0.00029 3.12986 D71 3.13582 0.00000 0.00033 0.00000 0.00033 3.13614 D72 -0.00017 0.00000 0.00040 0.00000 0.00040 0.00023 D73 0.00641 -0.00001 -0.00060 0.00000 -0.00060 0.00581 D74 -3.13304 0.00000 -0.00006 0.00000 -0.00006 -3.13310 D75 -3.14082 -0.00001 -0.00067 0.00000 -0.00067 -3.14149 D76 0.00291 0.00000 -0.00013 0.00000 -0.00013 0.00278 D77 0.00648 0.00001 0.00072 0.00000 0.00072 0.00720 D78 -3.13696 0.00000 0.00054 0.00000 0.00054 -3.13642 D79 -3.13725 -0.00000 0.00017 0.00000 0.00017 -3.13708 D80 0.00250 -0.00000 -0.00001 0.00000 -0.00001 0.00249 D81 -0.00889 0.00000 0.00014 0.00000 0.00014 -0.00875 D82 3.13581 -0.00000 -0.00079 0.00000 -0.00079 3.13502 D83 3.13454 0.00001 0.00032 0.00000 0.00032 3.13486 D84 -0.00394 -0.00000 -0.00061 0.00000 -0.00061 -0.00455 D85 3.13708 -0.00000 -0.00168 0.00000 -0.00167 3.13541 D86 -0.00759 0.00000 -0.00075 0.00000 -0.00075 -0.00835 D87 -0.00155 -0.00001 -0.00108 0.00000 -0.00108 -0.00263 D88 3.13696 -0.00001 -0.00016 0.00000 -0.00016 3.13680 D89 -3.12412 0.00000 0.00179 0.00000 0.00179 -3.12233 D90 0.00622 -0.00000 0.00110 0.00000 0.00110 0.00732 D91 0.01448 0.00001 0.00120 0.00000 0.00120 0.01568 D92 -3.13836 0.00001 0.00050 0.00000 0.00050 -3.13786 D93 -0.00889 0.00000 0.00014 0.00000 0.00014 -0.00875 D94 3.13454 0.00001 0.00032 0.00000 0.00032 3.13486 D95 3.13581 -0.00000 -0.00079 0.00000 -0.00079 3.13502 D96 -0.00394 -0.00000 -0.00061 0.00000 -0.00061 -0.00455 D97 0.00648 0.00001 0.00072 0.00000 0.00072 0.00720 D98 -3.13725 -0.00000 0.00017 0.00000 0.00017 -3.13708 D99 -3.13696 0.00000 0.00054 0.00000 0.00054 -3.13642 D100 0.00250 -0.00000 -0.00001 0.00000 -0.00001 0.00249 D101 0.00641 -0.00001 -0.00060 0.00000 -0.00060 0.00581 D102 -3.14082 -0.00001 -0.00067 0.00000 -0.00067 -3.14149 D103 -3.13304 0.00000 -0.00006 0.00000 -0.00006 -3.13310 D104 0.00291 0.00000 -0.00013 0.00000 -0.00013 0.00278 D105 -0.01704 -0.00000 -0.00036 0.00000 -0.00036 -0.01741 D106 3.13582 0.00000 0.00033 0.00000 0.00033 3.13614 D107 3.13016 -0.00000 -0.00029 0.00000 -0.00029 3.12986 D108 -0.00017 0.00000 0.00040 0.00000 0.00040 0.00023 D109 3.13115 -0.00001 -0.00096 0.00000 -0.00096 3.13019 D110 -0.00670 -0.00000 -0.00055 0.00000 -0.00055 -0.00725 D111 0.01718 0.00000 0.00004 0.00000 0.00004 0.01722 D112 -3.12068 0.00001 0.00046 0.00000 0.00046 -3.12022 D113 -3.12850 0.00000 0.00082 0.00000 0.00082 -3.12768 D114 -0.00140 0.00001 0.00094 0.00000 0.00094 -0.00046 D115 -0.01486 -0.00000 -0.00018 0.00000 -0.00018 -0.01505 D116 3.11224 -0.00000 -0.00006 0.00000 -0.00006 3.11217 D117 -0.00787 0.00000 0.00013 0.00000 0.00013 -0.00775 D118 3.13580 0.00000 0.00009 0.00000 0.00009 3.13589 D119 3.12996 -0.00000 -0.00029 0.00000 -0.00029 3.12967 D120 -0.00955 -0.00000 -0.00033 0.00000 -0.00033 -0.00988 D121 -0.00417 -0.00000 -0.00015 0.00000 -0.00015 -0.00432 D122 -3.13897 -0.00000 -0.00011 0.00000 -0.00011 -3.13909 D123 3.13533 -0.00000 -0.00011 0.00000 -0.00011 3.13521 D124 0.00052 -0.00000 -0.00008 0.00000 -0.00008 0.00045 D125 0.00650 0.00000 0.00001 0.00000 0.00001 0.00651 D126 -3.12685 0.00000 0.00022 0.00000 0.00022 -3.12662 D127 3.14130 -0.00000 -0.00003 0.00000 -0.00003 3.14128 D128 0.00796 -0.00000 0.00019 0.00000 0.00019 0.00815 D129 0.00319 0.00000 0.00016 0.00000 0.00016 0.00335 D130 -3.12387 -0.00000 0.00004 0.00000 0.00004 -3.12383 D131 3.13658 0.00000 -0.00005 0.00000 -0.00005 3.13653 D132 0.00952 -0.00000 -0.00017 0.00000 -0.00017 0.00935 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.017448 0.001800 NO RMS Displacement 0.005309 0.001200 NO Predicted change in Energy=-1.859627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000020 -0.000456 0.000131 2 6 0 -0.000099 -0.000422 1.359571 3 6 0 1.431508 0.000420 1.873323 4 6 0 2.295804 0.014432 0.824099 5 6 0 1.450082 0.011875 -0.429966 6 8 0 1.861054 0.018520 -1.575178 7 6 0 3.760977 0.127185 0.781337 8 6 0 4.496779 -0.546816 -0.212232 9 6 0 5.885150 -0.434653 -0.268495 10 6 0 6.567937 0.356889 0.655996 11 6 0 5.848942 1.042682 1.638356 12 6 0 4.462626 0.931607 1.700030 13 1 0 3.912387 1.481361 2.456404 14 1 0 6.369040 1.673117 2.354939 15 1 0 7.650175 0.444591 0.608631 16 1 0 6.434144 -0.967625 -1.040407 17 1 0 3.974475 -1.155027 -0.941317 18 6 0 1.776481 -0.020888 3.310010 19 6 0 1.234243 0.918031 4.205024 20 6 0 1.586875 0.899643 5.554031 21 6 0 2.469664 -0.067726 6.037201 22 6 0 3.004583 -1.014610 5.160448 23 6 0 2.666061 -0.989045 3.809222 24 1 0 3.087648 -1.722119 3.128254 25 1 0 3.688815 -1.774261 5.528822 26 1 0 2.737399 -0.085660 7.090225 27 1 0 1.166005 1.640165 6.228836 28 1 0 0.543057 1.670930 3.839140 29 6 0 -1.179911 0.007387 2.249241 30 6 0 -2.187495 0.973635 2.078860 31 6 0 -3.308006 0.986555 2.906719 32 6 0 -3.449102 0.028739 3.913747 33 6 0 -2.456961 -0.936861 4.092199 34 6 0 -1.326998 -0.942679 3.275097 35 1 0 -0.558106 -1.694322 3.424447 36 1 0 -2.558443 -1.685831 4.872976 37 1 0 -4.325347 0.036833 4.556393 38 1 0 -4.073139 1.744897 2.763782 39 1 0 -2.082622 1.715223 1.292793 40 6 0 -1.103279 -0.107357 -0.965615 41 6 0 -1.041949 0.579534 -2.193329 42 6 0 -2.077348 0.473080 -3.120656 43 6 0 -3.189231 -0.325402 -2.849430 44 6 0 -3.256363 -1.023906 -1.641175 45 6 0 -2.225987 -0.918587 -0.710989 46 1 0 -2.280184 -1.478115 0.216959 47 1 0 -4.111081 -1.659753 -1.425308 48 1 0 -3.994095 -0.408618 -3.574994 49 1 0 -2.012248 1.015981 -4.059976 50 1 0 -0.177498 1.193278 -2.417670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359440 0.000000 3 C 2.357567 1.521000 0.000000 4 C 2.439253 2.357567 1.359440 0.000000 5 C 1.512591 2.303393 2.303393 1.512591 0.000000 6 O 2.438351 3.475198 3.475198 2.438351 1.216739 7 C 3.843394 3.807405 2.575836 1.470127 2.611664 8 C 4.534844 4.794895 3.747652 2.496652 3.105142 9 C 5.907276 6.121708 4.961008 3.778735 4.460413 10 C 6.610288 6.615269 5.290733 4.289132 5.243165 11 C 6.162976 5.947863 4.544804 3.787492 4.968953 12 C 4.865554 4.571707 3.175660 2.510693 3.802396 13 H 4.851390 4.325074 2.947529 2.725736 4.068595 14 H 6.993633 6.660137 5.235370 4.656818 5.891653 15 H 7.687251 7.699912 6.361491 5.375942 6.301356 16 H 6.589128 6.935046 5.869693 4.643993 5.115949 17 H 4.244522 4.735444 3.965342 2.702270 2.827666 18 C 3.756551 2.638346 1.477677 2.539822 3.754335 19 C 4.477516 3.234774 2.513514 3.657056 4.727668 20 C 5.845872 4.574068 3.792143 4.863993 6.051038 21 C 6.523042 5.290036 4.291886 5.216647 6.547529 22 C 6.056816 4.950087 3.782861 4.512784 5.892612 23 C 4.753364 3.753209 2.500173 3.170964 4.522296 24 H 4.720485 3.953058 2.699036 2.991949 4.283607 25 H 6.878976 5.842709 4.648397 5.222482 6.611306 26 H 7.600668 6.351501 5.378552 6.282465 7.630202 27 H 6.545840 5.268877 4.661517 5.755922 6.860880 28 H 4.222139 3.039194 2.728440 3.860904 4.669093 29 C 2.539822 1.477677 2.638346 3.756551 3.754335 30 C 3.170964 2.500173 3.753209 4.753364 4.522296 31 C 4.512784 3.782861 4.950087 6.056816 5.892612 32 C 5.216647 4.291886 5.290036 6.523042 6.547529 33 C 4.863993 3.792143 4.574068 5.845872 6.051038 34 C 3.657056 2.513514 3.234774 4.477516 4.727668 35 H 3.860904 2.728440 3.039194 4.222139 4.669093 36 H 5.755922 4.661517 5.268877 6.545840 6.860880 37 H 6.282465 5.378552 6.351501 7.600668 7.630202 38 H 5.222482 4.648397 5.842709 6.878976 6.611306 39 H 2.991949 2.699036 3.953058 4.720485 4.283607 40 C 1.470127 2.575836 3.807405 3.843394 2.611664 41 C 2.496652 3.747652 4.794895 4.534844 3.105142 42 C 3.778735 4.961008 6.121708 5.907276 4.460413 43 C 4.289132 5.290733 6.615269 6.610288 5.243165 44 C 3.787492 4.544804 5.947863 6.162976 4.968953 45 C 2.510693 3.175660 4.571707 4.865554 3.802396 46 H 2.725736 2.947529 4.325074 4.851390 4.068595 47 H 4.656818 5.235370 6.660137 6.993633 5.891653 48 H 5.375942 6.361491 7.699912 7.687251 6.301356 49 H 4.643993 5.869693 6.935046 6.589128 5.115949 50 H 2.702270 3.965342 4.735444 4.244522 2.827666 6 7 8 9 10 6 O 0.000000 7 C 3.028974 0.000000 8 C 3.020641 1.408141 0.000000 9 C 4.255131 2.435142 1.394030 0.000000 10 C 5.219902 2.819130 2.420784 1.395500 0.000000 11 C 5.222927 2.435613 2.789180 2.412449 1.397246 12 C 4.281226 1.408333 2.417363 2.786634 2.419223 13 H 4.754106 2.159297 3.402445 3.871431 3.399684 14 H 6.205276 3.415863 3.876059 3.399890 2.158338 15 H 6.201974 3.905949 3.405967 2.158178 1.086819 16 H 4.708675 3.415140 2.148566 1.086877 2.156390 17 H 2.499108 2.158051 1.083645 2.149955 3.400491 18 C 4.886079 3.217816 4.481385 5.464253 5.490406 19 C 5.883261 4.327986 5.683491 6.593411 6.431079 20 C 7.188684 5.301133 6.618880 7.359165 7.006876 21 C 7.637156 5.415679 6.587422 7.180666 6.777426 22 C 6.909680 4.588294 5.595638 6.173122 5.904963 23 C 5.536695 3.407770 4.440629 5.224716 5.194132 24 H 5.163007 3.062894 3.811277 4.584919 4.748341 25 H 7.551265 5.114618 5.926140 6.342501 6.047775 26 H 8.710227 6.394926 7.525554 8.011298 7.501212 27 H 8.000966 6.220790 7.573922 8.294004 7.866652 28 H 5.812265 4.699821 6.079797 7.060035 6.939617 29 C 4.886079 5.155722 6.212149 7.513286 7.917684 30 C 5.536695 6.146899 7.227752 8.524139 8.891710 31 C 6.909680 7.431439 8.543638 9.829340 10.148718 32 C 7.637156 7.861738 8.971733 10.238854 10.538581 33 C 7.188684 7.124378 8.187476 9.426488 9.743206 34 C 5.883261 5.766363 6.799599 8.051721 8.418941 35 H 5.812265 5.381301 6.331988 7.532605 7.915319 36 H 8.000966 7.743617 8.771138 9.964659 10.258969 37 H 8.710227 8.924564 10.045413 11.302923 11.574937 38 H 7.551265 8.241386 9.356928 10.635443 10.936261 39 H 5.163007 6.077096 7.118316 8.399105 8.779677 40 C 3.028974 5.173765 5.667571 7.030735 7.854470 41 C 3.020641 5.667571 5.989233 7.260734 8.128873 42 C 4.255131 7.030735 7.260734 8.506479 9.434911 43 C 5.219902 7.854470 8.128873 9.434911 10.390180 44 C 5.222927 7.512432 7.898145 9.262760 10.183341 45 C 4.281226 6.258148 6.751485 8.137600 8.990471 46 H 4.754106 6.276236 6.854105 8.246039 9.047057 47 H 6.205276 8.368496 8.763870 10.137244 11.065265 48 H 6.201974 8.910997 9.133576 10.417922 11.403675 49 H 4.708675 7.586725 7.721068 8.879671 9.812969 50 H 2.499108 5.184765 5.453508 6.635120 7.459749 11 12 13 14 15 11 C 0.000000 12 C 1.392125 0.000000 13 H 2.147531 1.084940 0.000000 14 H 1.086942 2.147826 2.466214 0.000000 15 H 2.159280 3.404234 4.296536 2.490016 0.000000 16 H 3.399936 3.873494 4.958273 4.301875 2.488455 17 H 3.872759 3.401329 4.301035 4.959601 4.297893 18 C 4.528857 3.273326 2.747269 4.987326 6.481852 19 C 5.281929 4.086275 3.247687 5.509911 7.370372 20 C 5.789489 4.808772 3.916847 5.805304 7.837581 21 C 5.657063 4.876640 4.159714 5.638681 7.521273 22 C 4.972722 4.229438 3.790228 5.139488 6.665571 23 C 4.355606 3.371237 3.079992 4.786868 6.094300 24 H 4.181945 3.312499 3.375479 4.784682 5.644448 25 H 5.266597 4.751858 4.482054 5.398292 6.695070 26 H 6.377910 5.750256 5.030750 6.221338 8.150313 27 H 6.584785 5.646224 4.668947 6.486890 8.663750 28 H 5.778457 4.526082 3.646955 6.012066 7.902609 29 C 7.130903 5.744044 5.305375 7.731267 8.991839 30 C 8.048797 6.661036 6.132608 8.589517 9.960985 31 C 9.244544 7.863959 7.251323 9.717049 11.209669 32 C 9.625960 8.265056 7.643655 10.076198 11.588386 33 C 8.884141 7.556079 7.006584 9.366342 10.779512 34 C 7.623300 6.285979 5.830727 8.180348 9.467006 35 H 7.192467 5.922573 5.568427 7.776172 8.937542 36 H 9.412315 8.137198 7.598853 9.865242 11.266731 37 H 10.632160 9.283744 8.623043 11.040550 12.616031 38 H 10.010363 8.640156 7.995783 10.450426 11.990478 39 H 7.967523 6.604556 6.111367 8.518246 9.839203 40 C 7.512432 6.258148 6.276236 8.368496 8.910997 41 C 7.898145 6.751485 6.854105 8.763870 9.133576 42 C 9.262760 8.137600 8.246039 10.137244 10.417922 43 C 10.183341 8.990471 9.047057 11.065265 11.403675 44 C 9.896094 8.635419 8.628875 10.765279 11.232572 45 C 8.635419 7.346684 7.312438 9.486376 10.056750 46 H 8.628875 7.312438 7.219525 9.450413 10.122364 47 H 10.765279 9.486376 9.450413 11.628896 12.119914 48 H 11.232572 10.056750 10.122364 12.119914 12.402408 49 H 9.709274 8.666532 8.819358 10.574921 10.746386 50 H 7.265811 6.209241 6.369203 8.115738 8.425645 16 17 18 19 20 16 H 0.000000 17 H 2.468787 0.000000 18 C 6.443311 4.918458 0.000000 19 C 7.622940 6.187994 1.405931 0.000000 20 C 8.394600 7.218853 2.432891 1.394455 0.000000 21 C 8.162074 7.221245 2.814297 2.419680 1.395913 22 C 7.086233 6.179963 2.433072 2.789631 2.414367 23 C 6.141483 4.930225 1.406376 2.417375 2.788573 24 H 5.398706 4.203506 2.155547 3.400726 3.874319 25 H 7.165351 6.505978 3.413863 3.876313 3.401257 26 H 8.975019 8.196314 3.900973 3.404593 2.157410 27 H 9.348569 8.192172 3.413404 2.149871 1.086677 28 H 8.091777 6.527896 2.159529 1.085572 2.150649 29 C 8.351422 6.172402 3.141064 3.237668 4.401461 30 C 9.371818 7.184883 4.268245 4.028890 5.131097 31 C 10.691497 8.510481 5.198999 4.724649 5.565579 32 C 11.100222 8.948879 5.260577 4.775918 5.367501 33 C 10.266272 8.169899 4.401461 4.132595 4.675715 34 C 8.880289 6.777083 3.237668 3.299539 4.132595 35 H 8.327939 6.316251 2.874678 3.262852 3.983054 36 H 10.786591 8.761665 4.899639 4.648733 4.932765 37 H 12.169624 10.026584 6.228090 5.639947 6.057564 38 H 11.499244 9.322092 6.134689 5.561401 6.366765 39 H 9.229127 7.065267 4.687848 4.485331 5.682299 40 C 7.586725 5.184765 5.155722 5.766363 7.124378 41 C 7.721068 5.453508 6.212149 6.799599 8.187476 42 C 8.879671 6.635120 7.513286 8.051721 9.426488 43 C 9.812969 7.459749 7.917684 8.418941 9.743206 44 C 9.709274 7.265811 7.130903 7.623300 8.884141 45 C 8.666532 6.209241 5.744044 6.285979 7.556079 46 H 8.819358 6.369203 5.305375 5.830727 7.006584 47 H 10.574921 8.115738 7.731267 8.180348 9.366342 48 H 10.746386 8.425645 8.991839 9.467006 10.779512 49 H 9.186622 7.090851 8.351422 8.880289 10.266272 50 H 7.090851 4.993299 6.172402 6.777083 8.169899 21 22 23 24 25 21 C 0.000000 22 C 1.396934 0.000000 23 C 2.418944 1.393220 0.000000 24 H 3.403071 2.153435 1.085749 0.000000 25 H 2.158018 1.086712 2.149329 2.475247 0.000000 26 H 1.086676 2.158327 3.403847 4.300917 2.488885 27 H 2.157114 3.401419 3.875235 4.960976 4.302661 28 H 3.400913 3.875189 3.403455 4.300359 4.961871 29 C 5.260577 5.198999 4.268245 4.687848 6.134689 30 C 6.200163 6.356649 5.513917 6.016267 7.347394 31 C 6.655290 6.995193 6.356649 6.949129 7.965741 32 C 6.288891 6.655290 6.200163 6.812607 7.537183 33 C 5.367501 5.565579 5.131097 5.682299 6.366765 34 C 4.775918 4.724649 4.028890 4.485331 5.561401 35 H 4.317371 4.021003 3.322758 3.657872 4.740372 36 H 5.408839 5.610743 5.377037 5.909630 6.282212 37 H 6.955278 7.429555 7.105665 7.751515 8.273601 38 H 7.537183 7.965741 7.347394 7.964290 8.959790 39 H 6.812607 6.949129 6.016267 6.474251 7.964290 40 C 7.861738 7.431439 6.146899 6.077096 8.241386 41 C 8.971733 8.543638 7.227752 7.118316 9.356928 42 C 10.238854 9.829340 8.524139 8.399105 10.635443 43 C 10.538581 10.148718 8.891710 8.779677 10.936261 44 C 9.625960 9.244544 8.048797 7.967523 10.010363 45 C 8.265056 7.863959 6.661036 6.604556 8.640156 46 H 7.643655 7.251323 6.132608 6.111367 7.995783 47 H 10.076198 9.717049 8.589517 8.518246 10.450426 48 H 11.588386 11.209669 9.960985 9.839203 11.990478 49 H 11.100222 10.691497 9.371818 9.229127 11.499244 50 H 8.948879 8.510481 7.184883 7.065267 9.322092 26 27 28 29 30 26 H 0.000000 27 H 2.487919 0.000000 28 H 4.297709 2.469748 0.000000 29 C 6.228090 4.899639 2.874678 0.000000 30 C 7.105665 5.377037 3.322758 1.406376 0.000000 31 C 7.429555 5.610743 4.021003 2.433072 1.393220 32 C 6.955278 5.408839 4.317371 2.814297 2.418944 33 C 6.057564 4.932765 3.983054 2.432891 2.788573 34 C 5.639947 4.648733 3.262852 1.405931 2.417375 35 H 5.185179 4.685719 3.565032 2.159529 3.403455 36 H 5.960091 5.174178 4.685719 3.413404 3.875235 37 H 7.504511 5.960091 5.185179 3.900973 3.403847 38 H 8.273601 6.282212 4.740372 3.413863 2.149329 39 H 7.751515 5.909630 3.657872 2.155547 1.085749 40 C 8.924564 7.743617 5.381301 3.217816 3.407770 41 C 10.045413 8.771138 6.331988 4.481385 4.440629 42 C 11.302923 9.964659 7.532605 5.464253 5.224716 43 C 11.574937 10.258969 7.915319 5.490406 5.194132 44 C 10.632160 9.412315 7.192467 4.528857 4.355606 45 C 9.283744 8.137198 5.922573 3.273326 3.371237 46 H 8.623043 7.598853 5.568427 2.747269 3.079992 47 H 11.040550 9.865242 7.776172 4.987326 4.786868 48 H 12.616031 11.266731 8.937542 6.481852 6.094300 49 H 12.169624 10.786591 8.327939 6.443311 6.141483 50 H 10.026584 8.761665 6.316251 4.918458 4.930225 31 32 33 34 35 31 C 0.000000 32 C 1.396934 0.000000 33 C 2.414367 1.395913 0.000000 34 C 2.789631 2.419680 1.394455 0.000000 35 H 3.875189 3.400913 2.150649 1.085572 0.000000 36 H 3.401419 2.157114 1.086677 2.149871 2.469748 37 H 2.158327 1.086676 2.157410 3.404593 4.297709 38 H 1.086712 2.158018 3.401257 3.876313 4.961871 39 H 2.153435 3.403071 3.874319 3.400726 4.300359 40 C 4.588294 5.415679 5.301133 4.327986 4.699821 41 C 5.595638 6.587422 6.618880 5.683491 6.079797 42 C 6.173122 7.180666 7.359165 6.593411 7.060035 43 C 5.904963 6.777426 7.006876 6.431079 6.939617 44 C 4.972722 5.657063 5.789489 5.281929 5.778457 45 C 4.229438 4.876640 4.808772 4.086275 4.526082 46 H 3.790228 4.159714 3.916847 3.247687 3.646955 47 H 5.139488 5.638681 5.805304 5.509911 6.012066 48 H 6.665571 7.521273 7.837581 7.370372 7.902609 49 H 7.086233 8.162074 8.394600 7.622940 8.091777 50 H 6.179963 7.221245 7.218853 6.187994 6.527896 36 37 38 39 40 36 H 0.000000 37 H 2.487919 0.000000 38 H 4.302661 2.488885 0.000000 39 H 4.960976 4.300917 2.475247 0.000000 40 C 6.220790 6.394926 5.114618 3.062894 0.000000 41 C 7.573922 7.525554 5.926140 3.811277 1.408141 42 C 8.294004 8.011298 6.342501 4.584919 2.435142 43 C 7.866652 7.501212 6.047775 4.748341 2.819130 44 C 6.584785 6.377910 5.266597 4.181945 2.435613 45 C 5.646224 5.750256 4.751858 3.312499 1.408333 46 H 4.668947 5.030750 4.482054 3.375479 2.159297 47 H 6.486890 6.221338 5.398292 4.784682 3.415863 48 H 8.663750 8.150313 6.695070 5.644448 3.905949 49 H 9.348569 8.975019 7.165351 5.398706 3.415140 50 H 8.192172 8.196314 6.505978 4.203506 2.158051 41 42 43 44 45 41 C 0.000000 42 C 1.394030 0.000000 43 C 2.420784 1.395500 0.000000 44 C 2.789180 2.412449 1.397246 0.000000 45 C 2.417363 2.786634 2.419223 1.392125 0.000000 46 H 3.402445 3.871431 3.399684 2.147531 1.084940 47 H 3.876059 3.399890 2.158338 1.086942 2.147826 48 H 3.405967 2.158178 1.086819 2.159280 3.404234 49 H 2.148566 1.086877 2.156390 3.399936 3.873494 50 H 1.083645 2.149955 3.400491 3.872759 3.401329 46 47 48 49 50 46 H 0.000000 47 H 2.466214 0.000000 48 H 4.296536 2.490016 0.000000 49 H 4.958273 4.301875 2.488455 0.000000 50 H 4.301035 4.959601 4.297893 2.468787 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472191 -1.124511 1.037478 2 6 0 0.298323 -0.699545 -0.242073 3 6 0 -0.298323 0.699545 -0.242073 4 6 0 -0.472191 1.124511 1.037478 5 6 0 0.000000 -0.000000 1.932153 6 8 0 0.000000 -0.000000 3.148891 7 6 0 -0.907185 2.422597 1.573226 8 6 0 -1.673161 2.483598 2.753235 9 6 0 -2.078448 3.710808 3.275746 10 6 0 -1.722394 4.901257 2.640547 11 6 0 -0.950382 4.855918 1.476829 12 6 0 -0.545552 3.632605 0.949925 13 1 0 0.067596 3.609130 0.055166 14 1 0 -0.655464 5.777385 0.981485 15 1 0 -2.037618 5.856880 3.051149 16 1 0 -2.673711 3.734940 4.184801 17 1 0 -1.945223 1.565045 3.259722 18 6 0 -0.629851 1.438700 -1.477900 19 6 0 0.320469 1.618344 -2.498322 20 6 0 0.000000 2.337857 -3.649020 21 6 0 -1.279289 2.872448 -3.810895 22 6 0 -2.236553 2.689054 -2.810177 23 6 0 -1.914440 1.983869 -1.652585 24 1 0 -2.658039 1.847650 -0.873254 25 1 0 -3.236392 3.097617 -2.929935 26 1 0 -1.529942 3.426178 -4.711683 27 1 0 0.750971 2.475697 -4.422266 28 1 0 1.316363 1.201895 -2.383292 29 6 0 0.629851 -1.438700 -1.477900 30 6 0 1.914440 -1.983869 -1.652585 31 6 0 2.236553 -2.689054 -2.810177 32 6 0 1.279289 -2.872448 -3.810895 33 6 0 -0.000000 -2.337857 -3.649020 34 6 0 -0.320469 -1.618344 -2.498322 35 1 0 -1.316363 -1.201895 -2.383292 36 1 0 -0.750971 -2.475697 -4.422266 37 1 0 1.529942 -3.426178 -4.711683 38 1 0 3.236392 -3.097617 -2.929935 39 1 0 2.658039 -1.847650 -0.873254 40 6 0 0.907185 -2.422597 1.573226 41 6 0 1.673161 -2.483598 2.753235 42 6 0 2.078448 -3.710808 3.275746 43 6 0 1.722394 -4.901257 2.640547 44 6 0 0.950382 -4.855918 1.476829 45 6 0 0.545552 -3.632605 0.949925 46 1 0 -0.067596 -3.609130 0.055166 47 1 0 0.655464 -5.777385 0.981485 48 1 0 2.037618 -5.856880 3.051149 49 1 0 2.673711 -3.734940 4.184801 50 1 0 1.945223 -1.565045 3.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2042982 0.1356861 0.0867326 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.8862564592 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000802 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1192.33855739 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012060 0.000001726 0.000013429 2 6 -0.000079899 0.000008008 -0.000012926 3 6 0.000069917 -0.000008170 0.000040743 4 6 -0.000017841 -0.000001819 0.000002678 5 6 0.000003752 0.000000061 -0.000010454 6 8 0.000003988 0.000000064 -0.000011113 7 6 -0.000012321 0.000018038 -0.000026691 8 6 -0.000008467 0.000008267 0.000037131 9 6 -0.000003339 -0.000018801 -0.000002978 10 6 0.000011137 0.000000096 0.000000841 11 6 0.000003788 -0.000008896 -0.000018839 12 6 0.000004380 -0.000003624 0.000000912 13 1 0.000006179 0.000017453 0.000005108 14 1 -0.000001926 -0.000004553 0.000004247 15 1 -0.000002932 0.000003033 0.000000353 16 1 -0.000004862 0.000000605 0.000001006 17 1 0.000002389 -0.000005251 0.000003757 18 6 -0.000033004 0.000046549 -0.000008885 19 6 -0.000026775 0.000011125 0.000006069 20 6 -0.000018002 -0.000016535 0.000018296 21 6 -0.000020181 -0.000018072 -0.000000249 22 6 0.000018041 -0.000031193 -0.000013923 23 6 0.000040591 0.000010358 -0.000029861 24 1 -0.000014312 0.000011274 0.000010249 25 1 0.000002405 0.000009331 -0.000001244 26 1 -0.000004217 0.000000148 -0.000001396 27 1 0.000008375 0.000001336 -0.000004012 28 1 0.000003880 -0.000022042 -0.000010102 29 6 0.000031294 -0.000046576 0.000013648 30 6 -0.000012305 -0.000009901 -0.000048961 31 6 -0.000005187 0.000031401 -0.000021896 32 6 0.000015668 0.000017999 0.000012825 33 6 0.000002201 0.000016279 0.000025737 34 6 0.000016848 -0.000011285 0.000021593 35 1 0.000003347 0.000022159 -0.000010037 36 1 -0.000003909 -0.000001264 -0.000008435 37 1 0.000004143 -0.000000149 0.000001602 38 1 -0.000001031 -0.000009309 -0.000002585 39 1 0.000004572 -0.000011432 0.000016893 40 6 0.000026547 -0.000017808 -0.000012951 41 6 -0.000017043 -0.000008680 0.000033955 42 6 0.000004401 0.000018818 0.000000018 43 6 -0.000009130 -0.000000063 -0.000006433 44 6 0.000009022 0.000009103 -0.000016857 45 6 -0.000003973 0.000003630 -0.000002044 46 1 -0.000007952 -0.000017481 -0.000000166 47 1 -0.000001230 0.000004502 0.000004549 48 1 0.000002049 -0.000003048 0.000002105 49 1 0.000003115 -0.000000633 0.000003862 50 1 -0.000004252 0.000005220 0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079899 RMS 0.000017330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087838 RMS 0.000022143 Search for a local minimum. Step number 4 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.63D-06 DEPred=-1.86D-06 R=-8.75D-01 Trust test=-8.75D-01 RLast= 1.72D-02 DXMaxT set to 7.50D-02 ITU= -1 1 -1 0 Eigenvalues --- 0.00599 0.00832 0.01058 0.01061 0.01072 Eigenvalues --- 0.01161 0.01419 0.01491 0.01513 0.01703 Eigenvalues --- 0.01718 0.01732 0.01784 0.01901 0.01923 Eigenvalues --- 0.02003 0.02005 0.02026 0.02066 0.02068 Eigenvalues --- 0.02080 0.02082 0.02088 0.02088 0.02095 Eigenvalues --- 0.02120 0.02125 0.02129 0.02129 0.02130 Eigenvalues --- 0.02135 0.02136 0.02136 0.02137 0.02146 Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02156 Eigenvalues --- 0.02157 0.02158 0.02158 0.02164 0.02164 Eigenvalues --- 0.02276 0.02544 0.15978 0.15998 0.15999 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16044 0.21773 0.21988 0.21999 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22027 Eigenvalues --- 0.23172 0.23465 0.23470 0.23505 0.23636 Eigenvalues --- 0.24606 0.24855 0.24907 0.24989 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25254 0.27987 Eigenvalues --- 0.30664 0.30701 0.33177 0.34835 0.35100 Eigenvalues --- 0.35168 0.35169 0.35176 0.35176 0.35182 Eigenvalues --- 0.35183 0.35194 0.35195 0.35199 0.35199 Eigenvalues --- 0.35200 0.35201 0.35287 0.35307 0.35327 Eigenvalues --- 0.35390 0.35405 0.35558 0.35560 0.35630 Eigenvalues --- 0.35723 0.36858 0.41191 0.41209 0.41393 Eigenvalues --- 0.41677 0.41693 0.41752 0.41761 0.41880 Eigenvalues --- 0.44900 0.44917 0.45084 0.45116 0.45411 Eigenvalues --- 0.45433 0.45541 0.45587 0.46307 0.46317 Eigenvalues --- 0.46355 0.46358 0.46667 0.46668 0.46810 Eigenvalues --- 0.46810 0.49088 0.52579 0.96838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.91744293D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -0.12041 1.02956 0.01225 0.07860 Iteration 1 RMS(Cart)= 0.00568164 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 4.33D-11 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56897 -0.00001 -0.00001 -0.00004 -0.00004 2.56893 R2 2.85838 0.00001 -0.00012 -0.00011 -0.00023 2.85815 R3 2.77814 -0.00001 -0.00008 0.00001 -0.00006 2.77807 R4 2.87427 0.00001 0.00057 0.00005 0.00062 2.87490 R5 2.79240 -0.00004 -0.00010 -0.00006 -0.00016 2.79224 R6 2.56897 -0.00001 -0.00001 -0.00004 -0.00004 2.56893 R7 2.79240 -0.00004 -0.00010 -0.00006 -0.00016 2.79224 R8 2.85838 0.00001 -0.00012 -0.00011 -0.00023 2.85815 R9 2.77814 -0.00001 -0.00008 0.00001 -0.00006 2.77807 R10 2.29930 0.00001 0.00002 0.00000 0.00002 2.29933 R11 2.66100 -0.00002 -0.00008 -0.00003 -0.00011 2.66089 R12 2.66136 0.00001 0.00001 -0.00008 -0.00006 2.66130 R13 2.63433 -0.00001 -0.00003 0.00002 -0.00001 2.63432 R14 2.04779 -0.00000 0.00001 0.00004 0.00004 2.04784 R15 2.63711 -0.00000 -0.00001 0.00002 0.00001 2.63712 R16 2.05390 -0.00000 -0.00001 0.00000 -0.00001 2.05389 R17 2.64041 -0.00000 0.00000 -0.00000 0.00000 2.64041 R18 2.05379 -0.00000 -0.00001 -0.00000 -0.00002 2.05378 R19 2.63074 0.00001 0.00004 0.00000 0.00004 2.63078 R20 2.05402 -0.00000 -0.00000 0.00000 0.00000 2.05403 R21 2.05024 0.00001 0.00005 0.00003 0.00009 2.05033 R22 2.65682 -0.00001 0.00004 -0.00001 0.00003 2.65686 R23 2.65766 -0.00000 0.00006 0.00006 0.00012 2.65778 R24 2.63514 0.00001 0.00004 -0.00001 0.00003 2.63517 R25 2.05143 -0.00001 -0.00013 0.00002 -0.00011 2.05133 R26 2.63789 0.00001 0.00003 -0.00003 -0.00000 2.63789 R27 2.05352 -0.00000 -0.00002 0.00000 -0.00002 2.05350 R28 2.63982 0.00001 0.00003 0.00002 0.00005 2.63987 R29 2.05352 -0.00000 -0.00001 0.00000 -0.00000 2.05352 R30 2.63280 -0.00002 -0.00005 -0.00002 -0.00008 2.63273 R31 2.05359 -0.00001 -0.00002 -0.00000 -0.00002 2.05356 R32 2.05177 -0.00002 -0.00009 -0.00001 -0.00011 2.05166 R33 2.65766 -0.00000 0.00006 0.00006 0.00012 2.65778 R34 2.65682 -0.00001 0.00004 -0.00001 0.00003 2.65686 R35 2.63280 -0.00002 -0.00005 -0.00002 -0.00008 2.63273 R36 2.05177 -0.00002 -0.00009 -0.00001 -0.00011 2.05166 R37 2.63982 0.00001 0.00003 0.00002 0.00005 2.63987 R38 2.05359 -0.00001 -0.00002 -0.00000 -0.00002 2.05356 R39 2.63789 0.00001 0.00003 -0.00003 -0.00000 2.63789 R40 2.05352 -0.00000 -0.00001 0.00000 -0.00000 2.05352 R41 2.63514 0.00001 0.00004 -0.00001 0.00003 2.63517 R42 2.05352 -0.00000 -0.00002 0.00000 -0.00002 2.05350 R43 2.05143 -0.00001 -0.00013 0.00002 -0.00011 2.05133 R44 2.66100 -0.00002 -0.00008 -0.00003 -0.00011 2.66089 R45 2.66136 0.00001 0.00001 -0.00008 -0.00006 2.66130 R46 2.63433 -0.00001 -0.00003 0.00002 -0.00001 2.63432 R47 2.04779 -0.00000 0.00001 0.00004 0.00004 2.04784 R48 2.63711 -0.00000 -0.00001 0.00002 0.00001 2.63712 R49 2.05390 -0.00000 -0.00001 0.00000 -0.00001 2.05389 R50 2.64041 -0.00000 0.00000 -0.00000 0.00000 2.64041 R51 2.05379 -0.00000 -0.00001 -0.00000 -0.00002 2.05378 R52 2.63074 0.00001 0.00004 0.00000 0.00004 2.63078 R53 2.05402 -0.00000 -0.00000 0.00000 0.00000 2.05403 R54 2.05024 0.00001 0.00005 0.00003 0.00009 2.05033 A1 1.85918 -0.00000 0.00019 0.00012 0.00031 1.85949 A2 2.28746 0.00003 0.00016 -0.00006 0.00011 2.28757 A3 2.13324 -0.00002 -0.00025 -0.00007 -0.00032 2.13291 A4 1.91529 0.00000 -0.00017 -0.00008 -0.00025 1.91504 A5 2.21695 0.00007 -0.00021 0.00003 -0.00018 2.21677 A6 2.15092 -0.00007 0.00036 0.00005 0.00042 2.15134 A7 1.91529 0.00000 -0.00017 -0.00008 -0.00025 1.91504 A8 2.15092 -0.00007 0.00036 0.00005 0.00042 2.15134 A9 2.21695 0.00007 -0.00021 0.00003 -0.00018 2.21677 A10 1.85918 -0.00000 0.00019 0.00012 0.00031 1.85949 A11 2.28746 0.00003 0.00016 -0.00006 0.00011 2.28757 A12 2.13324 -0.00002 -0.00025 -0.00007 -0.00032 2.13291 A13 1.87579 -0.00000 -0.00004 -0.00010 -0.00014 1.87566 A14 2.20370 0.00000 0.00002 0.00005 0.00007 2.20376 A15 2.20370 0.00000 0.00002 0.00005 0.00007 2.20376 A16 2.09970 -0.00006 -0.00035 -0.00002 -0.00037 2.09933 A17 2.11925 0.00007 0.00042 -0.00006 0.00036 2.11961 A18 2.06387 -0.00001 -0.00004 0.00007 0.00003 2.06390 A19 2.10642 0.00002 0.00014 -0.00003 0.00011 2.10653 A20 2.08463 -0.00001 -0.00004 0.00001 -0.00004 2.08459 A21 2.09213 -0.00001 -0.00009 0.00002 -0.00007 2.09206 A22 2.10156 -0.00001 -0.00005 -0.00003 -0.00008 2.10147 A23 2.08549 -0.00000 -0.00001 0.00001 0.00000 2.08549 A24 2.09613 0.00001 0.00007 0.00002 0.00008 2.09622 A25 2.08563 -0.00001 -0.00007 0.00003 -0.00004 2.08560 A26 2.09915 0.00001 0.00006 -0.00000 0.00006 2.09921 A27 2.09838 0.00000 0.00001 -0.00003 -0.00002 2.09836 A28 2.09950 0.00001 0.00012 -0.00002 0.00009 2.09960 A29 2.09666 -0.00000 -0.00003 0.00001 -0.00002 2.09664 A30 2.08699 -0.00001 -0.00008 0.00001 -0.00007 2.08692 A31 2.10925 -0.00001 -0.00009 -0.00002 -0.00011 2.10914 A32 2.08464 0.00002 0.00014 -0.00005 0.00009 2.08473 A33 2.08921 -0.00001 -0.00006 0.00007 0.00002 2.08922 A34 2.11679 0.00007 0.00054 0.00011 0.00064 2.11744 A35 2.09753 -0.00009 -0.00055 -0.00007 -0.00062 2.09691 A36 2.06886 0.00002 0.00001 -0.00003 -0.00002 2.06883 A37 2.10542 -0.00002 -0.00006 0.00001 -0.00005 2.10536 A38 2.08768 -0.00001 -0.00007 -0.00001 -0.00007 2.08761 A39 2.09003 0.00003 0.00014 -0.00001 0.00013 2.09016 A40 2.09892 0.00000 0.00001 0.00002 0.00003 2.09895 A41 2.08727 0.00000 -0.00000 -0.00000 -0.00001 2.08726 A42 2.09698 -0.00000 -0.00001 -0.00001 -0.00002 2.09696 A43 2.08824 0.00001 0.00007 -0.00000 0.00006 2.08830 A44 2.09747 -0.00001 -0.00006 -0.00001 -0.00007 2.09741 A45 2.09747 -0.00000 -0.00001 0.00001 0.00000 2.09747 A46 2.09813 -0.00002 -0.00009 -0.00001 -0.00010 2.09803 A47 2.09691 0.00001 0.00003 -0.00000 0.00003 2.09694 A48 2.08815 0.00001 0.00007 0.00001 0.00007 2.08822 A49 2.10667 0.00001 0.00007 0.00001 0.00009 2.10675 A50 2.08034 -0.00001 -0.00005 0.00000 -0.00005 2.08028 A51 2.09618 -0.00000 -0.00002 -0.00002 -0.00004 2.09614 A52 2.09753 -0.00009 -0.00055 -0.00007 -0.00062 2.09691 A53 2.11679 0.00007 0.00054 0.00011 0.00064 2.11744 A54 2.06886 0.00002 0.00001 -0.00003 -0.00002 2.06883 A55 2.10667 0.00001 0.00007 0.00001 0.00009 2.10675 A56 2.08034 -0.00001 -0.00005 0.00000 -0.00005 2.08028 A57 2.09618 -0.00000 -0.00002 -0.00002 -0.00004 2.09614 A58 2.09813 -0.00002 -0.00009 -0.00001 -0.00010 2.09803 A59 2.08815 0.00001 0.00007 0.00001 0.00007 2.08822 A60 2.09691 0.00001 0.00003 -0.00000 0.00003 2.09694 A61 2.08824 0.00001 0.00007 -0.00000 0.00006 2.08830 A62 2.09747 -0.00000 -0.00001 0.00001 0.00000 2.09747 A63 2.09747 -0.00001 -0.00006 -0.00001 -0.00007 2.09741 A64 2.09892 0.00000 0.00001 0.00002 0.00003 2.09895 A65 2.09698 -0.00000 -0.00001 -0.00001 -0.00002 2.09696 A66 2.08727 0.00000 -0.00000 -0.00000 -0.00001 2.08726 A67 2.10542 -0.00002 -0.00006 0.00001 -0.00005 2.10536 A68 2.08768 -0.00001 -0.00007 -0.00001 -0.00007 2.08761 A69 2.09003 0.00003 0.00014 -0.00001 0.00013 2.09016 A70 2.09970 -0.00006 -0.00035 -0.00002 -0.00037 2.09933 A71 2.11925 0.00007 0.00042 -0.00006 0.00036 2.11961 A72 2.06387 -0.00001 -0.00004 0.00007 0.00003 2.06390 A73 2.10642 0.00002 0.00014 -0.00003 0.00011 2.10653 A74 2.08463 -0.00001 -0.00004 0.00001 -0.00004 2.08459 A75 2.09213 -0.00001 -0.00009 0.00002 -0.00007 2.09206 A76 2.10156 -0.00001 -0.00005 -0.00003 -0.00008 2.10147 A77 2.08549 -0.00000 -0.00001 0.00001 0.00000 2.08549 A78 2.09613 0.00001 0.00007 0.00002 0.00008 2.09622 A79 2.08563 -0.00001 -0.00007 0.00003 -0.00004 2.08560 A80 2.09915 0.00001 0.00006 -0.00000 0.00006 2.09921 A81 2.09838 0.00000 0.00001 -0.00003 -0.00002 2.09836 A82 2.09950 0.00001 0.00012 -0.00002 0.00009 2.09960 A83 2.09666 -0.00000 -0.00003 0.00001 -0.00002 2.09664 A84 2.08699 -0.00001 -0.00008 0.00001 -0.00007 2.08692 A85 2.10925 -0.00001 -0.00009 -0.00002 -0.00011 2.10914 A86 2.08464 0.00002 0.00014 -0.00005 0.00009 2.08473 A87 2.08921 -0.00001 -0.00006 0.00007 0.00002 2.08922 D1 -0.00793 -0.00000 0.00079 -0.00113 -0.00034 -0.00827 D2 3.12648 -0.00003 -0.00127 0.00005 -0.00123 3.12526 D3 3.04560 0.00002 0.00219 -0.00123 0.00097 3.04657 D4 -0.10317 -0.00001 0.00013 -0.00005 0.00008 -0.10309 D5 0.00324 0.00000 -0.00032 0.00046 0.00014 0.00338 D6 -3.13835 0.00000 -0.00032 0.00046 0.00014 -3.13821 D7 -3.05989 -0.00002 -0.00159 0.00055 -0.00105 -3.06094 D8 0.08170 -0.00002 -0.00159 0.00055 -0.00105 0.08066 D9 2.55018 -0.00005 -0.00491 -0.00042 -0.00533 2.54485 D10 -0.62096 -0.00003 -0.00387 -0.00079 -0.00466 -0.62562 D11 -0.69124 -0.00002 -0.00330 -0.00052 -0.00382 -0.69506 D12 2.42081 -0.00001 -0.00226 -0.00089 -0.00315 2.41765 D13 0.01058 0.00001 -0.00105 0.00150 0.00045 0.01103 D14 -3.12416 0.00003 0.00092 0.00038 0.00130 -3.12286 D15 -3.12416 0.00003 0.00092 0.00038 0.00130 -3.12286 D16 0.02429 0.00006 0.00289 -0.00074 0.00215 0.02643 D17 -0.90966 0.00005 0.00456 -0.00064 0.00391 -0.90575 D18 2.22828 0.00008 0.00519 -0.00023 0.00496 2.23324 D19 2.22386 0.00002 0.00224 0.00068 0.00291 2.22677 D20 -0.92139 0.00005 0.00287 0.00109 0.00396 -0.91743 D21 -0.00793 -0.00000 0.00079 -0.00113 -0.00034 -0.00827 D22 3.04560 0.00002 0.00219 -0.00123 0.00097 3.04657 D23 3.12648 -0.00003 -0.00127 0.00005 -0.00123 3.12526 D24 -0.10317 -0.00001 0.00013 -0.00005 0.00008 -0.10309 D25 -0.92139 0.00005 0.00287 0.00109 0.00396 -0.91743 D26 2.22386 0.00002 0.00224 0.00068 0.00291 2.22677 D27 2.22828 0.00008 0.00519 -0.00023 0.00496 2.23324 D28 -0.90966 0.00005 0.00456 -0.00064 0.00391 -0.90575 D29 0.00324 0.00000 -0.00032 0.00046 0.00014 0.00338 D30 -3.13835 0.00000 -0.00032 0.00046 0.00014 -3.13821 D31 -3.05989 -0.00002 -0.00159 0.00055 -0.00105 -3.06094 D32 0.08170 -0.00002 -0.00159 0.00055 -0.00105 0.08066 D33 2.55018 -0.00005 -0.00491 -0.00042 -0.00533 2.54485 D34 -0.62096 -0.00003 -0.00387 -0.00079 -0.00466 -0.62562 D35 -0.69124 -0.00002 -0.00330 -0.00052 -0.00382 -0.69506 D36 2.42081 -0.00001 -0.00226 -0.00089 -0.00315 2.41765 D37 3.13019 0.00001 0.00097 -0.00023 0.00074 3.13093 D38 -0.00725 0.00001 0.00055 -0.00010 0.00045 -0.00679 D39 0.01722 -0.00000 -0.00004 0.00013 0.00009 0.01731 D40 -3.12022 -0.00001 -0.00046 0.00027 -0.00020 -3.12042 D41 -3.12768 -0.00001 -0.00083 0.00018 -0.00065 -3.12833 D42 -0.00046 -0.00001 -0.00095 0.00033 -0.00062 -0.00108 D43 -0.01505 0.00000 0.00019 -0.00019 -0.00000 -0.01505 D44 3.11217 -0.00000 0.00006 -0.00004 0.00003 3.11220 D45 -0.00775 -0.00000 -0.00013 0.00001 -0.00012 -0.00786 D46 3.13589 -0.00000 -0.00009 0.00005 -0.00004 3.13585 D47 3.12967 0.00001 0.00029 -0.00013 0.00017 3.12984 D48 -0.00988 0.00001 0.00033 -0.00009 0.00025 -0.00963 D49 -0.00432 0.00000 0.00015 -0.00010 0.00006 -0.00426 D50 -3.13909 0.00000 0.00012 -0.00001 0.00011 -3.13898 D51 3.13521 0.00000 0.00012 -0.00013 -0.00002 3.13519 D52 0.00045 0.00000 0.00008 -0.00005 0.00003 0.00048 D53 0.00651 -0.00000 -0.00001 0.00004 0.00003 0.00654 D54 -3.12662 -0.00000 -0.00023 0.00005 -0.00017 -3.12680 D55 3.14128 0.00000 0.00003 -0.00005 -0.00002 3.14125 D56 0.00815 -0.00000 -0.00019 -0.00003 -0.00022 0.00792 D57 0.00335 -0.00000 -0.00016 0.00011 -0.00006 0.00330 D58 -3.12383 0.00000 -0.00004 -0.00005 -0.00008 -3.12391 D59 3.13653 0.00000 0.00005 0.00009 0.00014 3.13668 D60 0.00935 0.00000 0.00018 -0.00006 0.00012 0.00946 D61 -3.12233 -0.00004 -0.00182 -0.00000 -0.00182 -3.12415 D62 0.00732 -0.00002 -0.00111 -0.00031 -0.00142 0.00590 D63 0.01568 -0.00001 -0.00120 0.00041 -0.00080 0.01488 D64 -3.13786 0.00001 -0.00050 0.00010 -0.00040 -3.13826 D65 3.13541 0.00003 0.00170 -0.00001 0.00169 3.13710 D66 -0.00835 0.00002 0.00077 0.00015 0.00093 -0.00742 D67 -0.00263 0.00001 0.00109 -0.00041 0.00067 -0.00196 D68 3.13680 -0.00001 0.00016 -0.00025 -0.00009 3.13671 D69 -0.01741 0.00001 0.00037 -0.00010 0.00027 -0.01714 D70 3.12986 0.00001 0.00030 -0.00017 0.00013 3.12999 D71 3.13614 -0.00001 -0.00034 0.00021 -0.00013 3.13601 D72 0.00023 -0.00001 -0.00041 0.00014 -0.00027 -0.00004 D73 0.00581 0.00000 0.00061 -0.00021 0.00040 0.00621 D74 -3.13310 -0.00000 0.00006 0.00011 0.00017 -3.13294 D75 -3.14149 0.00001 0.00068 -0.00014 0.00054 -3.14095 D76 0.00278 0.00000 0.00013 0.00018 0.00030 0.00309 D77 0.00720 -0.00001 -0.00072 0.00020 -0.00053 0.00667 D78 -3.13642 -0.00000 -0.00054 0.00014 -0.00040 -3.13683 D79 -3.13708 -0.00001 -0.00017 -0.00012 -0.00029 -3.13737 D80 0.00249 0.00000 0.00001 -0.00018 -0.00017 0.00232 D81 -0.00875 0.00001 -0.00013 0.00012 -0.00002 -0.00877 D82 3.13502 0.00002 0.00080 -0.00005 0.00075 3.13578 D83 3.13486 -0.00000 -0.00031 0.00018 -0.00014 3.13472 D84 -0.00455 0.00001 0.00062 0.00001 0.00063 -0.00392 D85 3.13541 0.00003 0.00170 -0.00001 0.00169 3.13710 D86 -0.00835 0.00002 0.00077 0.00015 0.00093 -0.00742 D87 -0.00263 0.00001 0.00109 -0.00041 0.00067 -0.00196 D88 3.13680 -0.00001 0.00016 -0.00025 -0.00009 3.13671 D89 -3.12233 -0.00004 -0.00182 -0.00000 -0.00182 -3.12415 D90 0.00732 -0.00002 -0.00111 -0.00031 -0.00142 0.00590 D91 0.01568 -0.00001 -0.00120 0.00041 -0.00080 0.01488 D92 -3.13786 0.00001 -0.00050 0.00010 -0.00040 -3.13826 D93 -0.00875 0.00001 -0.00013 0.00012 -0.00002 -0.00877 D94 3.13486 -0.00000 -0.00031 0.00018 -0.00014 3.13472 D95 3.13502 0.00002 0.00080 -0.00005 0.00075 3.13578 D96 -0.00455 0.00001 0.00062 0.00001 0.00063 -0.00392 D97 0.00720 -0.00001 -0.00072 0.00020 -0.00053 0.00667 D98 -3.13708 -0.00001 -0.00017 -0.00012 -0.00029 -3.13737 D99 -3.13642 -0.00000 -0.00054 0.00014 -0.00040 -3.13683 D100 0.00249 0.00000 0.00001 -0.00018 -0.00017 0.00232 D101 0.00581 0.00000 0.00061 -0.00021 0.00040 0.00621 D102 -3.14149 0.00001 0.00068 -0.00014 0.00054 -3.14095 D103 -3.13310 -0.00000 0.00006 0.00011 0.00017 -3.13294 D104 0.00278 0.00000 0.00013 0.00018 0.00030 0.00309 D105 -0.01741 0.00001 0.00037 -0.00010 0.00027 -0.01714 D106 3.13614 -0.00001 -0.00034 0.00021 -0.00013 3.13601 D107 3.12986 0.00001 0.00030 -0.00017 0.00013 3.12999 D108 0.00023 -0.00001 -0.00041 0.00014 -0.00027 -0.00004 D109 3.13019 0.00001 0.00097 -0.00023 0.00074 3.13093 D110 -0.00725 0.00001 0.00055 -0.00010 0.00045 -0.00679 D111 0.01722 -0.00000 -0.00004 0.00013 0.00009 0.01731 D112 -3.12022 -0.00001 -0.00046 0.00027 -0.00020 -3.12042 D113 -3.12768 -0.00001 -0.00083 0.00018 -0.00065 -3.12833 D114 -0.00046 -0.00001 -0.00095 0.00033 -0.00062 -0.00108 D115 -0.01505 0.00000 0.00019 -0.00019 -0.00000 -0.01505 D116 3.11217 -0.00000 0.00006 -0.00004 0.00003 3.11220 D117 -0.00775 -0.00000 -0.00013 0.00001 -0.00012 -0.00786 D118 3.13589 -0.00000 -0.00009 0.00005 -0.00004 3.13585 D119 3.12967 0.00001 0.00029 -0.00013 0.00017 3.12984 D120 -0.00988 0.00001 0.00033 -0.00009 0.00025 -0.00963 D121 -0.00432 0.00000 0.00015 -0.00010 0.00006 -0.00426 D122 -3.13909 0.00000 0.00012 -0.00001 0.00011 -3.13898 D123 3.13521 0.00000 0.00012 -0.00013 -0.00002 3.13519 D124 0.00045 0.00000 0.00008 -0.00005 0.00003 0.00048 D125 0.00651 -0.00000 -0.00001 0.00004 0.00003 0.00654 D126 -3.12662 -0.00000 -0.00023 0.00005 -0.00017 -3.12680 D127 3.14128 0.00000 0.00003 -0.00005 -0.00002 3.14125 D128 0.00815 -0.00000 -0.00019 -0.00003 -0.00022 0.00792 D129 0.00335 -0.00000 -0.00016 0.00011 -0.00006 0.00330 D130 -3.12383 0.00000 -0.00004 -0.00005 -0.00008 -3.12391 D131 3.13653 0.00000 0.00005 0.00009 0.00014 3.13668 D132 0.00935 0.00000 0.00018 -0.00006 0.00012 0.00946 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.020754 0.001800 NO RMS Displacement 0.005683 0.001200 NO Predicted change in Energy=-1.958208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000025 -0.001645 0.000637 2 6 0 -0.000447 -0.000985 1.360055 3 6 0 1.431467 0.000976 1.873924 4 6 0 2.295482 0.015616 0.824505 5 6 0 1.449922 0.011872 -0.429521 6 8 0 1.860898 0.018518 -1.574744 7 6 0 3.760603 0.128422 0.781280 8 6 0 4.496102 -0.550317 -0.209200 9 6 0 5.884538 -0.439278 -0.265913 10 6 0 6.567685 0.356032 0.655077 11 6 0 5.848945 1.046581 1.634289 12 6 0 4.462545 0.936544 1.696442 13 1 0 3.912566 1.489950 2.450406 14 1 0 6.369331 1.679818 2.348191 15 1 0 7.649961 0.443017 0.607418 16 1 0 6.433219 -0.976008 -1.035430 17 1 0 3.973513 -1.161642 -0.935505 18 6 0 1.777039 -0.021056 3.310367 19 6 0 1.230974 0.913309 4.207846 20 6 0 1.583104 0.892249 5.556962 21 6 0 2.469434 -0.073112 6.037656 22 6 0 3.008851 -1.015052 5.158297 23 6 0 2.670697 -0.986834 3.807074 24 1 0 3.095164 -1.716398 3.124216 25 1 0 3.696154 -1.772871 5.524686 26 1 0 2.736606 -0.093175 7.090785 27 1 0 1.159172 1.629183 6.233761 28 1 0 0.536976 1.664443 3.843828 29 6 0 -1.180569 0.007552 2.249163 30 6 0 -2.189700 0.971464 2.074231 31 6 0 -3.309935 0.987035 2.902350 32 6 0 -3.449234 0.034120 3.914300 33 6 0 -2.455942 -0.929512 4.096935 34 6 0 -1.326287 -0.937999 3.279402 35 1 0 -0.556418 -1.687906 3.431998 36 1 0 -2.556341 -1.674925 4.881234 37 1 0 -4.325118 0.044339 4.557406 38 1 0 -4.076168 1.743577 2.755909 39 1 0 -2.085834 1.709571 1.284839 40 6 0 -1.102949 -0.108594 -0.965435 41 6 0 -1.043368 0.583001 -2.190522 42 6 0 -2.078534 0.477675 -3.118227 43 6 0 -3.188456 -0.324537 -2.849970 44 6 0 -3.253765 -1.027763 -1.644356 45 6 0 -2.223624 -0.923487 -0.713756 46 1 0 -2.276477 -1.486642 0.212127 47 1 0 -4.106990 -1.666383 -1.430770 48 1 0 -3.993164 -0.407032 -3.575778 49 1 0 -2.014729 1.024309 -4.055461 50 1 0 -0.180475 1.199829 -2.412505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359418 0.000000 3 C 2.357621 1.521329 0.000000 4 C 2.438935 2.357621 1.359418 0.000000 5 C 1.512470 2.303544 2.303544 1.512470 0.000000 6 O 2.438292 3.475346 3.475346 2.438292 1.216751 7 C 3.842999 3.807522 2.575848 1.470094 2.611296 8 C 4.534339 4.794088 3.746374 2.496308 3.105448 9 C 5.906831 6.121186 4.960098 3.778527 4.460507 10 C 6.609919 6.615498 5.290784 4.289092 5.242737 11 C 6.162633 5.948781 4.545859 3.787578 4.968032 12 C 4.865232 4.572790 3.177140 2.510885 3.801398 13 H 4.851246 4.327057 2.950462 2.726202 4.067346 14 H 6.993356 6.661500 5.236979 4.656977 5.890527 15 H 7.686884 7.700152 6.361533 5.375895 6.300921 16 H 6.588584 6.934052 5.868251 4.643656 5.116276 17 H 4.243931 4.733823 3.963152 2.701733 2.828721 18 C 3.756680 2.638860 1.477591 2.539614 3.754311 19 C 4.478070 3.234540 2.513910 3.658692 4.729239 20 C 5.846203 4.573787 3.792378 4.865400 6.052336 21 C 6.522954 5.290130 4.291798 5.216807 6.547595 22 C 6.056549 4.950844 3.782534 4.511422 5.891395 23 C 4.753137 3.754306 2.499706 3.168818 4.520668 24 H 4.719885 3.954455 2.698239 2.987982 4.280512 25 H 6.878524 5.843680 4.647947 5.220371 6.609345 26 H 7.600508 6.351474 5.378465 6.282730 7.630307 27 H 6.546386 5.268318 4.661907 5.758025 6.862911 28 H 4.223072 3.038356 2.729058 3.863585 4.671828 29 C 2.539614 1.477591 2.638860 3.756680 3.754311 30 C 3.168818 2.499706 3.754306 4.753137 4.520668 31 C 4.511422 3.782534 4.950844 6.056549 5.891395 32 C 5.216807 4.291798 5.290130 6.522954 6.547595 33 C 4.865400 3.792378 4.573787 5.846203 6.052336 34 C 3.658692 2.513910 3.234540 4.478070 4.729239 35 H 3.863585 2.729058 3.038356 4.223072 4.671828 36 H 5.758025 4.661907 5.268318 6.546386 6.862911 37 H 6.282730 5.378465 6.351474 7.600508 7.630307 38 H 5.220371 4.647947 5.843680 6.878524 6.609345 39 H 2.987982 2.698239 3.954455 4.719885 4.280512 40 C 1.470094 2.575848 3.807522 3.842999 2.611296 41 C 2.496308 3.746374 4.794088 4.534339 3.105448 42 C 3.778527 4.960098 6.121186 5.906831 4.460507 43 C 4.289092 5.290784 6.615498 6.609919 5.242737 44 C 3.787578 4.545859 5.948781 6.162633 4.968032 45 C 2.510885 3.177140 4.572790 4.865232 3.801398 46 H 2.726202 2.950462 4.327057 4.851246 4.067346 47 H 4.656977 5.236979 6.661500 6.993356 5.890527 48 H 5.375895 6.361533 7.700152 7.686884 6.300921 49 H 4.643656 5.868251 6.934052 6.588584 5.116276 50 H 2.701733 3.963152 4.733823 4.243931 2.828721 6 7 8 9 10 6 O 0.000000 7 C 3.028499 0.000000 8 C 3.022017 1.408082 0.000000 9 C 4.255854 2.435158 1.394023 0.000000 10 C 5.219182 2.819121 2.420723 1.395503 0.000000 11 C 5.221047 2.435532 2.789035 2.412428 1.397247 12 C 4.279252 1.408299 2.417302 2.786716 2.419308 13 H 4.751451 2.159360 3.402456 3.871561 3.399799 14 H 6.202847 3.415772 3.875917 3.399872 2.158329 15 H 6.201232 3.905931 3.405936 2.158209 1.086811 16 H 4.710208 3.415124 2.148555 1.086870 2.156438 17 H 2.502907 2.157995 1.083669 2.149926 3.400444 18 C 4.885992 3.217632 4.478926 5.462256 5.490268 19 C 5.885220 4.330870 5.684502 6.595428 6.435310 20 C 7.190397 5.303968 6.619304 7.360786 7.011566 21 C 7.637235 5.416385 6.584703 7.178579 6.778789 22 C 6.907960 4.585951 5.589089 6.166291 5.901200 23 C 5.534480 3.403986 4.433182 5.217069 5.188919 24 H 5.158834 3.055408 3.799215 4.572157 4.738145 25 H 7.548453 5.110672 5.917094 6.332340 6.040779 26 H 8.710381 6.395899 7.522937 8.009386 7.503152 27 H 8.003712 6.224892 7.576085 8.297793 7.873667 28 H 5.815735 4.704289 6.083328 7.064845 6.946188 29 C 4.885992 5.156014 6.211229 7.512723 7.918206 30 C 5.534480 6.147239 7.227020 8.524071 8.892949 31 C 6.907960 7.431599 8.542798 9.829068 10.149668 32 C 7.637235 7.861709 8.970685 10.238046 10.538730 33 C 7.190397 7.124481 8.186422 9.425411 9.742939 34 C 5.885220 5.766656 6.798592 8.050713 8.418812 35 H 5.815735 5.381638 6.330908 7.531237 7.914658 36 H 8.003712 7.743738 8.770075 9.963352 10.258316 37 H 8.710381 8.924410 10.044306 11.302007 11.574907 38 H 7.548453 8.241534 9.356155 10.635409 10.937568 39 H 5.158834 6.077371 7.117663 8.399358 8.781347 40 C 3.028499 5.173136 5.667132 7.030196 7.853698 41 C 3.022017 5.667132 5.991308 7.262579 8.128780 42 C 4.255854 7.030196 7.262579 8.508056 9.434497 43 C 5.219182 7.853698 8.128780 9.434497 10.388975 44 C 5.221047 7.511447 7.896079 9.260400 10.181511 45 C 4.279252 6.257206 6.748967 8.134944 8.988770 46 H 4.751451 6.275245 6.849967 8.241824 9.044935 47 H 6.202847 8.367407 8.760766 10.133771 11.062983 48 H 6.201232 8.910195 9.133566 10.417545 11.402365 49 H 4.710208 7.586247 7.724254 8.882634 9.812930 50 H 2.502907 5.184619 5.457832 6.639195 7.460544 11 12 13 14 15 11 C 0.000000 12 C 1.392149 0.000000 13 H 2.147601 1.084987 0.000000 14 H 1.086943 2.147805 2.466210 0.000000 15 H 2.159261 3.404286 4.296603 2.489976 0.000000 16 H 3.399947 3.873569 4.958396 4.301904 2.488582 17 H 3.872640 3.401277 4.301052 4.959486 4.297884 18 C 4.530950 3.276231 2.753751 4.990782 6.481705 19 C 5.288348 4.092767 3.257614 5.518022 7.374798 20 C 5.797292 4.816301 3.928655 5.815879 7.842611 21 C 5.662548 4.882421 4.170630 5.647488 7.522748 22 C 4.973439 4.231594 3.797948 5.143136 6.661558 23 C 4.353967 3.371181 3.085003 4.787407 6.088952 24 H 4.175793 3.308529 3.376808 4.780865 5.634138 25 H 5.264884 4.752234 4.488210 5.399728 6.687471 26 H 6.384281 5.756572 5.042051 6.231565 8.152460 27 H 6.594584 5.655022 4.681275 6.499691 8.671393 28 H 5.786263 4.533342 3.656047 6.021091 7.909538 29 C 7.132442 5.745717 5.308298 7.733516 8.992398 30 C 8.051025 6.663055 6.135795 8.592661 9.962415 31 C 9.246438 7.865634 7.254081 9.719837 11.210797 32 C 9.627028 8.266166 7.645817 10.077958 11.588563 33 C 8.884859 7.557115 7.008762 9.367612 10.779139 34 C 7.624232 6.287308 5.833331 8.181849 9.466769 35 H 7.192903 5.923671 5.570826 7.777031 8.936651 36 H 9.412656 8.138023 7.600797 9.866014 11.265868 37 H 10.632999 9.284620 8.624887 11.042041 12.616016 38 H 10.012578 8.641955 7.998596 10.453648 11.992063 39 H 7.970094 6.606682 6.114538 8.521820 9.841176 40 C 7.511447 6.257206 6.275245 8.367407 8.910195 41 C 7.896079 6.748967 6.849967 8.760766 9.133566 42 C 9.260400 8.134944 8.241824 10.133771 10.417545 43 C 10.181511 8.988770 9.044935 11.062983 11.402365 44 C 9.895037 8.634864 8.629151 10.764544 11.230535 45 C 8.634864 7.346675 7.313647 9.486390 10.054875 46 H 8.629151 7.313647 7.223174 9.451943 10.119980 47 H 10.764544 9.486390 9.451943 11.628882 12.117329 48 H 11.230535 10.054875 10.119980 12.117329 12.400970 49 H 9.706242 8.662977 8.813396 10.570190 10.746468 50 H 7.263190 6.205674 6.362787 8.111385 8.426649 16 17 18 19 20 16 H 0.000000 17 H 2.468724 0.000000 18 C 6.440334 4.914556 0.000000 19 C 7.623964 6.187165 1.405949 0.000000 20 C 8.394858 7.216970 2.432884 1.394472 0.000000 21 C 8.158147 7.216102 2.814289 2.419714 1.395912 22 C 7.077434 6.171425 2.433153 2.789764 2.414433 23 C 6.132416 4.921376 1.406439 2.417430 2.788534 24 H 5.384556 4.190535 2.155526 3.400709 3.874225 25 H 7.152736 6.494967 3.413952 3.876435 3.401307 26 H 8.971048 8.191025 3.900965 3.404596 2.157369 27 H 9.351135 8.191922 3.413397 2.149874 1.086667 28 H 8.095976 6.529821 2.159454 1.085515 2.150696 29 C 8.350193 6.170388 3.142359 3.236105 4.400240 30 C 9.371092 7.182885 4.271785 4.031960 5.135147 31 C 10.690589 8.508498 5.201925 4.725421 5.567565 32 C 11.098786 8.946934 5.261341 4.771110 5.362756 33 C 10.264527 8.168061 4.400240 4.123305 4.665231 34 C 8.878578 6.775200 3.236105 3.290735 4.123305 35 H 8.325848 6.314453 2.870228 3.250082 3.968655 36 H 10.784600 8.759960 4.897049 4.636395 4.917519 37 H 12.168103 10.024657 6.228620 5.634488 6.051872 38 H 11.498592 9.320097 6.138517 5.564461 6.371657 39 H 9.228772 7.063248 4.692507 4.492128 5.690356 40 C 7.586247 5.184619 5.156014 5.766656 7.124481 41 C 7.724254 5.457832 6.211229 6.798592 8.186422 42 C 8.882634 6.639195 7.512723 8.050713 9.425411 43 C 9.812930 7.460544 7.918206 8.418812 9.742939 44 C 9.706242 7.263190 7.132442 7.624232 8.884859 45 C 8.662977 6.205674 5.745717 6.287308 7.557115 46 H 8.813396 6.362787 5.308298 5.833331 7.008762 47 H 10.570190 8.111385 7.733516 8.181849 9.367612 48 H 10.746468 8.426649 8.992398 9.466769 10.779139 49 H 9.191827 7.097291 8.350193 8.878578 10.264527 50 H 7.097291 5.001368 6.170388 6.775200 8.168061 21 22 23 24 25 21 C 0.000000 22 C 1.396959 0.000000 23 C 2.418862 1.393179 0.000000 24 H 3.402949 2.153328 1.085693 0.000000 25 H 2.158046 1.086699 2.149327 2.475204 0.000000 26 H 1.086675 2.158352 3.403782 4.300824 2.488931 27 H 2.157094 3.401458 3.875186 4.960872 4.302678 28 H 3.400937 3.875266 3.403438 4.300262 4.961937 29 C 5.261341 5.201925 4.271785 4.692507 6.138517 30 C 6.205434 6.362597 5.519161 6.021367 7.353930 31 C 6.659967 7.001765 6.362597 6.955794 7.973645 32 C 6.288941 6.659967 6.205434 6.820388 7.544212 33 C 5.362756 5.567565 5.135147 5.690356 6.371657 34 C 4.771110 4.725421 4.031960 4.492128 5.564461 35 H 4.307295 4.017958 3.323621 3.664641 4.740351 36 H 5.400142 5.611021 5.380448 5.918475 6.286280 37 H 6.954918 7.434413 7.111101 7.759821 8.281226 38 H 7.544212 7.973645 7.353930 7.970890 8.968865 39 H 6.820388 6.955794 6.021367 6.477909 7.970890 40 C 7.861709 7.431599 6.147239 6.077371 8.241534 41 C 8.970685 8.542798 7.227020 7.117663 9.356155 42 C 10.238046 9.829068 8.524071 8.399358 10.635409 43 C 10.538730 10.149668 8.892949 8.781347 10.937568 44 C 9.627028 9.246438 8.051025 7.970094 10.012578 45 C 8.266166 7.865634 6.663055 6.606682 8.641955 46 H 7.645817 7.254081 6.135795 6.114538 7.998596 47 H 10.077958 9.719837 8.592661 8.521820 10.453648 48 H 11.588563 11.210797 9.962415 9.841176 11.992063 49 H 11.098786 10.690589 9.371092 9.228772 11.498592 50 H 8.946934 8.508498 7.182885 7.063248 9.320097 26 27 28 29 30 26 H 0.000000 27 H 2.487832 0.000000 28 H 4.297711 2.469847 0.000000 29 C 6.228620 4.897049 2.870228 0.000000 30 C 7.111101 5.380448 3.323621 1.406439 0.000000 31 C 7.434413 5.611021 4.017958 2.433153 1.393179 32 C 6.954918 5.400142 4.307295 2.814289 2.418862 33 C 6.051872 4.917519 3.968655 2.432884 2.788534 34 C 5.634488 4.636395 3.250082 1.405949 2.417430 35 H 5.174349 4.668640 3.550121 2.159454 3.403438 36 H 5.949734 5.152814 4.668640 3.413397 3.875186 37 H 7.503657 5.949734 5.174349 3.900965 3.403782 38 H 8.281226 6.286280 4.740351 3.413952 2.149327 39 H 7.759821 5.918475 3.664641 2.155526 1.085693 40 C 8.924410 7.743738 5.381638 3.217632 3.403986 41 C 10.044306 8.770075 6.330908 4.478926 4.433182 42 C 11.302007 9.963352 7.531237 5.462256 5.217069 43 C 11.574907 10.258316 7.914658 5.490268 5.188919 44 C 10.632999 9.412656 7.192903 4.530950 4.353967 45 C 9.284620 8.138023 5.923671 3.276231 3.371181 46 H 8.624887 7.600797 5.570826 2.753751 3.085003 47 H 11.042041 9.866014 7.777031 4.990782 4.787407 48 H 12.616016 11.265868 8.936651 6.481705 6.088952 49 H 12.168103 10.784600 8.325848 6.440334 6.132416 50 H 10.024657 8.759960 6.314453 4.914556 4.921376 31 32 33 34 35 31 C 0.000000 32 C 1.396959 0.000000 33 C 2.414433 1.395912 0.000000 34 C 2.789764 2.419714 1.394472 0.000000 35 H 3.875266 3.400937 2.150696 1.085515 0.000000 36 H 3.401458 2.157094 1.086667 2.149874 2.469847 37 H 2.158352 1.086675 2.157369 3.404596 4.297711 38 H 1.086699 2.158046 3.401307 3.876435 4.961937 39 H 2.153328 3.402949 3.874225 3.400709 4.300262 40 C 4.585951 5.416385 5.303968 4.330870 4.704289 41 C 5.589089 6.584703 6.619304 5.684502 6.083328 42 C 6.166291 7.178579 7.360786 6.595428 7.064845 43 C 5.901200 6.778789 7.011566 6.435310 6.946188 44 C 4.973439 5.662548 5.797292 5.288348 5.786263 45 C 4.231594 4.882421 4.816301 4.092767 4.533342 46 H 3.797948 4.170630 3.928655 3.257614 3.656047 47 H 5.143136 5.647488 5.815879 5.518022 6.021091 48 H 6.661558 7.522748 7.842611 7.374798 7.909538 49 H 7.077434 8.158147 8.394858 7.623964 8.095976 50 H 6.171425 7.216102 7.216970 6.187165 6.529821 36 37 38 39 40 36 H 0.000000 37 H 2.487832 0.000000 38 H 4.302678 2.488931 0.000000 39 H 4.960872 4.300824 2.475204 0.000000 40 C 6.224892 6.395899 5.110672 3.055408 0.000000 41 C 7.576085 7.522937 5.917094 3.799215 1.408082 42 C 8.297793 8.009386 6.332340 4.572157 2.435158 43 C 7.873667 7.503152 6.040779 4.738145 2.819121 44 C 6.594584 6.384281 5.264884 4.175793 2.435532 45 C 5.655022 5.756572 4.752234 3.308529 1.408299 46 H 4.681275 5.042051 4.488210 3.376808 2.159360 47 H 6.499691 6.231565 5.399728 4.780865 3.415772 48 H 8.671393 8.152460 6.687471 5.634138 3.905931 49 H 9.351135 8.971048 7.152736 5.384556 3.415124 50 H 8.191922 8.191025 6.494967 4.190535 2.157995 41 42 43 44 45 41 C 0.000000 42 C 1.394023 0.000000 43 C 2.420723 1.395503 0.000000 44 C 2.789035 2.412428 1.397247 0.000000 45 C 2.417302 2.786716 2.419308 1.392149 0.000000 46 H 3.402456 3.871561 3.399799 2.147601 1.084987 47 H 3.875917 3.399872 2.158329 1.086943 2.147805 48 H 3.405936 2.158209 1.086811 2.159261 3.404286 49 H 2.148555 1.086870 2.156438 3.399947 3.873569 50 H 1.083669 2.149926 3.400444 3.872640 3.401277 46 47 48 49 50 46 H 0.000000 47 H 2.466210 0.000000 48 H 4.296603 2.489976 0.000000 49 H 4.958396 4.301904 2.488582 0.000000 50 H 4.301052 4.959486 4.297884 2.468724 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468249 -1.125986 1.037039 2 6 0 0.296139 -0.700651 -0.242604 3 6 0 -0.296139 0.700651 -0.242604 4 6 0 -0.468249 1.125986 1.037039 5 6 0 0.000000 -0.000000 1.931725 6 8 0 0.000000 -0.000000 3.148476 7 6 0 -0.899902 2.424976 1.573206 8 6 0 -1.670367 2.486728 2.750179 9 6 0 -2.073616 3.714414 3.273130 10 6 0 -1.710836 4.904665 2.641368 11 6 0 -0.934254 4.858509 1.480726 12 6 0 -0.531526 3.634678 0.953347 13 1 0 0.085133 3.610583 0.060964 14 1 0 -0.634242 5.779746 0.988018 15 1 0 -2.024330 5.860726 3.052255 16 1 0 -2.672466 3.739030 4.179804 17 1 0 -1.947816 1.568258 3.253936 18 6 0 -0.626694 1.440785 -1.478003 19 6 0 0.320976 1.613756 -2.502062 20 6 0 0.000000 2.332616 -3.653047 21 6 0 -1.277107 2.873446 -3.811384 22 6 0 -2.231600 2.697432 -2.806667 23 6 0 -1.908927 1.992807 -1.648939 24 1 0 -2.650452 1.861701 -0.866838 25 1 0 -3.229619 3.111221 -2.923510 26 1 0 -1.528154 3.426509 -4.712473 27 1 0 0.748883 2.465167 -4.429224 28 1 0 1.315011 1.192302 -2.389748 29 6 0 0.626694 -1.440785 -1.478003 30 6 0 1.908927 -1.992807 -1.648939 31 6 0 2.231600 -2.697432 -2.806667 32 6 0 1.277107 -2.873446 -3.811384 33 6 0 -0.000000 -2.332616 -3.653047 34 6 0 -0.320976 -1.613756 -2.502062 35 1 0 -1.315011 -1.192302 -2.389748 36 1 0 -0.748883 -2.465167 -4.429224 37 1 0 1.528154 -3.426509 -4.712473 38 1 0 3.229619 -3.111221 -2.923510 39 1 0 2.650452 -1.861701 -0.866838 40 6 0 0.899902 -2.424976 1.573206 41 6 0 1.670367 -2.486728 2.750179 42 6 0 2.073616 -3.714414 3.273130 43 6 0 1.710836 -4.904665 2.641368 44 6 0 0.934254 -4.858509 1.480726 45 6 0 0.531526 -3.634678 0.953347 46 1 0 -0.085133 -3.610583 0.060964 47 1 0 0.634242 -5.779746 0.988018 48 1 0 2.024330 -5.860726 3.052255 49 1 0 2.672466 -3.739030 4.179804 50 1 0 1.947816 -1.568258 3.253936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2042834 0.1356846 0.0867312 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.8947955223 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001204 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) 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) = -1192.33855914 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027853 0.000018562 0.000023314 2 6 -0.000019208 -0.000045027 -0.000005506 3 6 0.000018160 0.000045010 0.000008426 4 6 -0.000036252 -0.000018698 0.000000093 5 6 -0.000001996 -0.000000032 0.000005563 6 8 0.000000039 0.000000001 -0.000000109 7 6 0.000034650 -0.000007229 0.000003081 8 6 -0.000000329 -0.000002287 -0.000000165 9 6 0.000002355 -0.000000236 -0.000004008 10 6 -0.000009877 0.000004221 0.000002678 11 6 0.000008689 0.000002220 0.000002718 12 6 -0.000012506 -0.000003438 -0.000001453 13 1 -0.000006213 -0.000006113 0.000002196 14 1 0.000001279 0.000000019 -0.000001697 15 1 0.000001087 -0.000001084 0.000000666 16 1 0.000001832 0.000000234 0.000000866 17 1 -0.000001943 -0.000001507 0.000000394 18 6 -0.000011644 0.000004989 -0.000014726 19 6 0.000005736 -0.000010625 0.000000178 20 6 0.000005953 -0.000003147 -0.000004008 21 6 -0.000001223 0.000003704 0.000003403 22 6 0.000000989 0.000002148 -0.000005926 23 6 0.000002992 -0.000001916 0.000008112 24 1 0.000001370 -0.000002937 -0.000005057 25 1 0.000000366 -0.000000598 0.000000460 26 1 0.000000220 -0.000000127 0.000000078 27 1 -0.000001952 -0.000000054 0.000000360 28 1 -0.000005977 0.000005033 -0.000000505 29 6 0.000018368 -0.000004880 -0.000004013 30 6 -0.000007474 0.000001844 0.000004378 31 6 0.000003012 -0.000002084 -0.000005224 32 6 -0.000001206 -0.000003744 0.000003366 33 6 -0.000002058 0.000003210 -0.000006846 34 6 -0.000004580 0.000010644 -0.000003401 35 1 0.000004953 -0.000005050 0.000003359 36 1 0.000001277 0.000000043 0.000001519 37 1 -0.000000220 0.000000127 -0.000000079 38 1 -0.000000577 0.000000595 0.000000129 39 1 0.000002147 0.000002994 -0.000004743 40 6 -0.000028730 0.000007325 -0.000019579 41 6 0.000000350 0.000002287 0.000000105 42 6 0.000000730 0.000000286 -0.000004588 43 6 0.000005936 -0.000004284 0.000008303 44 6 -0.000008426 -0.000002216 -0.000003450 45 6 0.000010564 0.000003406 0.000006866 46 1 0.000003376 0.000006067 0.000005708 47 1 0.000000092 0.000000004 -0.000002123 48 1 -0.000001266 0.000001081 -0.000000166 49 1 -0.000001964 -0.000000236 -0.000000499 50 1 0.000001243 0.000001495 0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045027 RMS 0.000009458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032785 RMS 0.000006646 Search for a local minimum. Step number 5 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.75D-06 DEPred=-1.96D-06 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.2613D-01 5.4359D-02 Trust test= 8.95D-01 RLast= 1.81D-02 DXMaxT set to 7.50D-02 ITU= 1 -1 1 -1 0 Eigenvalues --- 0.00599 0.00706 0.01058 0.01061 0.01161 Eigenvalues --- 0.01172 0.01422 0.01490 0.01620 0.01718 Eigenvalues --- 0.01732 0.01732 0.01871 0.01901 0.01982 Eigenvalues --- 0.02003 0.02026 0.02062 0.02067 0.02068 Eigenvalues --- 0.02080 0.02085 0.02088 0.02095 0.02108 Eigenvalues --- 0.02122 0.02127 0.02129 0.02130 0.02130 Eigenvalues --- 0.02136 0.02136 0.02136 0.02146 0.02146 Eigenvalues --- 0.02149 0.02149 0.02153 0.02154 0.02157 Eigenvalues --- 0.02157 0.02158 0.02159 0.02164 0.02165 Eigenvalues --- 0.02313 0.02735 0.15886 0.15998 0.15999 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 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16021 0.21648 0.21989 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22001 0.22023 Eigenvalues --- 0.22625 0.23465 0.23470 0.23505 0.23864 Eigenvalues --- 0.24859 0.24900 0.24989 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25033 0.25448 0.28422 Eigenvalues --- 0.30170 0.30664 0.32718 0.34835 0.35106 Eigenvalues --- 0.35168 0.35169 0.35176 0.35176 0.35183 Eigenvalues --- 0.35183 0.35195 0.35195 0.35199 0.35199 Eigenvalues --- 0.35200 0.35200 0.35307 0.35323 0.35327 Eigenvalues --- 0.35378 0.35405 0.35523 0.35558 0.35723 Eigenvalues --- 0.35752 0.36823 0.40918 0.41209 0.41393 Eigenvalues --- 0.41571 0.41658 0.41677 0.41752 0.41938 Eigenvalues --- 0.44897 0.44900 0.45084 0.45094 0.45369 Eigenvalues --- 0.45433 0.45541 0.45624 0.46271 0.46317 Eigenvalues --- 0.46355 0.46363 0.46637 0.46667 0.46808 Eigenvalues --- 0.46810 0.49088 0.52477 0.96844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.35447838D-08. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 17 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00017 0.00000 0.24647 0.00000 0.75336 Iteration 1 RMS(Cart)= 0.00568351 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.15D-12 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56893 -0.00002 0.00004 0.00000 0.00004 2.56897 R2 2.85815 -0.00000 0.00023 0.00000 0.00023 2.85838 R3 2.77807 0.00002 0.00006 0.00000 0.00006 2.77814 R4 2.87490 -0.00000 -0.00062 0.00000 -0.00062 2.87427 R5 2.79224 -0.00002 0.00016 0.00000 0.00016 2.79240 R6 2.56893 -0.00002 0.00004 0.00000 0.00004 2.56897 R7 2.79224 -0.00002 0.00016 0.00000 0.00016 2.79240 R8 2.85815 -0.00000 0.00023 0.00000 0.00023 2.85838 R9 2.77807 0.00002 0.00006 0.00000 0.00006 2.77814 R10 2.29933 0.00000 -0.00002 0.00000 -0.00002 2.29930 R11 2.66089 -0.00000 0.00011 0.00000 0.00011 2.66100 R12 2.66130 -0.00001 0.00006 0.00000 0.00006 2.66136 R13 2.63432 0.00000 0.00001 0.00000 0.00001 2.63433 R14 2.04784 0.00000 -0.00004 0.00000 -0.00004 2.04779 R15 2.63712 0.00000 -0.00001 0.00000 -0.00001 2.63711 R16 2.05389 0.00000 0.00001 0.00000 0.00001 2.05390 R17 2.64041 -0.00000 -0.00000 0.00000 -0.00000 2.64041 R18 2.05378 0.00000 0.00002 0.00000 0.00002 2.05379 R19 2.63078 0.00000 -0.00004 0.00000 -0.00004 2.63074 R20 2.05403 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R21 2.05033 0.00000 -0.00009 0.00000 -0.00009 2.05024 R22 2.65686 -0.00001 -0.00003 0.00000 -0.00003 2.65682 R23 2.65778 0.00001 -0.00012 0.00000 -0.00012 2.65767 R24 2.63517 -0.00000 -0.00003 0.00000 -0.00003 2.63514 R25 2.05133 0.00001 0.00011 0.00000 0.00011 2.05143 R26 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R27 2.05350 0.00000 0.00002 0.00000 0.00002 2.05352 R28 2.63987 0.00000 -0.00005 0.00000 -0.00005 2.63982 R29 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R30 2.63273 -0.00000 0.00008 0.00000 0.00008 2.63280 R31 2.05356 0.00000 0.00002 0.00000 0.00002 2.05359 R32 2.05166 0.00001 0.00011 0.00000 0.00011 2.05177 R33 2.65778 0.00001 -0.00012 0.00000 -0.00012 2.65767 R34 2.65686 -0.00001 -0.00003 0.00000 -0.00003 2.65682 R35 2.63273 -0.00000 0.00008 0.00000 0.00008 2.63280 R36 2.05166 0.00001 0.00011 0.00000 0.00011 2.05177 R37 2.63987 0.00000 -0.00005 0.00000 -0.00005 2.63982 R38 2.05356 0.00000 0.00002 0.00000 0.00002 2.05359 R39 2.63789 -0.00000 0.00000 0.00000 0.00000 2.63789 R40 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R41 2.63517 -0.00000 -0.00003 0.00000 -0.00003 2.63514 R42 2.05350 0.00000 0.00002 0.00000 0.00002 2.05352 R43 2.05133 0.00001 0.00011 0.00000 0.00011 2.05143 R44 2.66089 -0.00000 0.00011 0.00000 0.00011 2.66100 R45 2.66130 -0.00001 0.00006 0.00000 0.00006 2.66136 R46 2.63432 0.00000 0.00001 0.00000 0.00001 2.63433 R47 2.04784 0.00000 -0.00004 0.00000 -0.00004 2.04779 R48 2.63712 0.00000 -0.00001 0.00000 -0.00001 2.63711 R49 2.05389 0.00000 0.00001 0.00000 0.00001 2.05390 R50 2.64041 -0.00000 -0.00000 0.00000 -0.00000 2.64041 R51 2.05378 0.00000 0.00002 0.00000 0.00002 2.05379 R52 2.63078 0.00000 -0.00004 0.00000 -0.00004 2.63074 R53 2.05403 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R54 2.05033 0.00000 -0.00009 0.00000 -0.00009 2.05024 A1 1.85949 0.00001 -0.00031 0.00000 -0.00031 1.85918 A2 2.28757 -0.00003 -0.00011 0.00000 -0.00011 2.28746 A3 2.13291 0.00002 0.00032 0.00000 0.00032 2.13324 A4 1.91504 -0.00000 0.00025 0.00000 0.00025 1.91529 A5 2.21677 -0.00001 0.00018 0.00000 0.00018 2.21695 A6 2.15134 0.00001 -0.00042 0.00000 -0.00042 2.15092 A7 1.91504 -0.00000 0.00025 0.00000 0.00025 1.91529 A8 2.15134 0.00001 -0.00042 0.00000 -0.00042 2.15092 A9 2.21677 -0.00001 0.00018 0.00000 0.00018 2.21695 A10 1.85949 0.00001 -0.00031 0.00000 -0.00031 1.85918 A11 2.28757 -0.00003 -0.00011 0.00000 -0.00011 2.28746 A12 2.13291 0.00002 0.00032 0.00000 0.00032 2.13324 A13 1.87566 -0.00001 0.00014 0.00000 0.00014 1.87579 A14 2.20376 0.00000 -0.00007 0.00000 -0.00007 2.20370 A15 2.20376 0.00000 -0.00007 0.00000 -0.00007 2.20370 A16 2.09933 0.00002 0.00037 0.00000 0.00037 2.09970 A17 2.11961 -0.00003 -0.00036 0.00000 -0.00036 2.11925 A18 2.06390 0.00001 -0.00003 0.00000 -0.00003 2.06387 A19 2.10653 -0.00001 -0.00011 0.00000 -0.00011 2.10642 A20 2.08459 0.00000 0.00004 0.00000 0.00004 2.08463 A21 2.09206 0.00001 0.00007 0.00000 0.00007 2.09213 A22 2.10147 -0.00000 0.00008 0.00000 0.00008 2.10156 A23 2.08549 0.00000 -0.00000 0.00000 -0.00000 2.08549 A24 2.09622 -0.00000 -0.00008 0.00000 -0.00008 2.09613 A25 2.08560 0.00001 0.00004 0.00000 0.00004 2.08563 A26 2.09921 -0.00000 -0.00006 0.00000 -0.00006 2.09915 A27 2.09836 -0.00000 0.00002 0.00000 0.00002 2.09838 A28 2.09960 -0.00001 -0.00009 0.00000 -0.00009 2.09950 A29 2.09664 0.00000 0.00002 0.00000 0.00002 2.09666 A30 2.08692 0.00000 0.00007 0.00000 0.00007 2.08699 A31 2.10914 0.00000 0.00011 0.00000 0.00011 2.10925 A32 2.08473 -0.00001 -0.00009 0.00000 -0.00009 2.08464 A33 2.08922 0.00001 -0.00002 0.00000 -0.00002 2.08921 A34 2.11744 0.00001 -0.00064 0.00000 -0.00064 2.11679 A35 2.09691 -0.00001 0.00062 0.00000 0.00062 2.09753 A36 2.06883 -0.00000 0.00002 0.00000 0.00002 2.06886 A37 2.10536 -0.00000 0.00005 0.00000 0.00005 2.10542 A38 2.08761 0.00000 0.00007 0.00000 0.00007 2.08768 A39 2.09016 -0.00000 -0.00013 0.00000 -0.00013 2.09003 A40 2.09895 0.00000 -0.00003 0.00000 -0.00003 2.09892 A41 2.08726 -0.00000 0.00001 0.00000 0.00001 2.08727 A42 2.09696 -0.00000 0.00002 0.00000 0.00002 2.09698 A43 2.08830 -0.00000 -0.00006 0.00000 -0.00006 2.08824 A44 2.09741 0.00000 0.00007 0.00000 0.00007 2.09747 A45 2.09747 0.00000 -0.00000 0.00000 -0.00000 2.09747 A46 2.09803 -0.00000 0.00010 0.00000 0.00010 2.09813 A47 2.09694 -0.00000 -0.00003 0.00000 -0.00003 2.09691 A48 2.08822 0.00000 -0.00007 0.00000 -0.00007 2.08815 A49 2.10675 0.00000 -0.00009 0.00000 -0.00009 2.10667 A50 2.08028 -0.00000 0.00005 0.00000 0.00005 2.08034 A51 2.09614 0.00000 0.00004 0.00000 0.00004 2.09618 A52 2.09691 -0.00001 0.00062 0.00000 0.00062 2.09753 A53 2.11744 0.00001 -0.00064 0.00000 -0.00064 2.11679 A54 2.06883 -0.00000 0.00002 0.00000 0.00002 2.06886 A55 2.10675 0.00000 -0.00009 0.00000 -0.00009 2.10667 A56 2.08028 -0.00000 0.00005 0.00000 0.00005 2.08034 A57 2.09614 0.00000 0.00004 0.00000 0.00004 2.09618 A58 2.09803 -0.00000 0.00010 0.00000 0.00010 2.09813 A59 2.08822 0.00000 -0.00007 0.00000 -0.00007 2.08815 A60 2.09694 -0.00000 -0.00003 0.00000 -0.00003 2.09691 A61 2.08830 -0.00000 -0.00006 0.00000 -0.00006 2.08824 A62 2.09747 0.00000 -0.00000 0.00000 -0.00000 2.09747 A63 2.09741 0.00000 0.00007 0.00000 0.00007 2.09747 A64 2.09895 0.00000 -0.00003 0.00000 -0.00003 2.09892 A65 2.09696 -0.00000 0.00002 0.00000 0.00002 2.09698 A66 2.08726 -0.00000 0.00001 0.00000 0.00001 2.08727 A67 2.10536 -0.00000 0.00005 0.00000 0.00005 2.10542 A68 2.08761 0.00000 0.00007 0.00000 0.00007 2.08768 A69 2.09016 -0.00000 -0.00013 0.00000 -0.00013 2.09003 A70 2.09933 0.00002 0.00037 0.00000 0.00037 2.09970 A71 2.11961 -0.00003 -0.00036 0.00000 -0.00036 2.11925 A72 2.06390 0.00001 -0.00003 0.00000 -0.00003 2.06387 A73 2.10653 -0.00001 -0.00011 0.00000 -0.00011 2.10642 A74 2.08459 0.00000 0.00004 0.00000 0.00004 2.08463 A75 2.09206 0.00001 0.00007 0.00000 0.00007 2.09213 A76 2.10147 -0.00000 0.00008 0.00000 0.00008 2.10156 A77 2.08549 0.00000 -0.00000 0.00000 -0.00000 2.08549 A78 2.09622 -0.00000 -0.00008 0.00000 -0.00008 2.09613 A79 2.08560 0.00001 0.00004 0.00000 0.00004 2.08563 A80 2.09921 -0.00000 -0.00006 0.00000 -0.00006 2.09915 A81 2.09836 -0.00000 0.00002 0.00000 0.00002 2.09838 A82 2.09960 -0.00001 -0.00009 0.00000 -0.00009 2.09950 A83 2.09664 0.00000 0.00002 0.00000 0.00002 2.09666 A84 2.08692 0.00000 0.00007 0.00000 0.00007 2.08699 A85 2.10914 0.00000 0.00011 0.00000 0.00011 2.10925 A86 2.08473 -0.00001 -0.00009 0.00000 -0.00009 2.08464 A87 2.08922 0.00001 -0.00002 0.00000 -0.00002 2.08921 D1 -0.00827 0.00001 0.00034 0.00000 0.00034 -0.00793 D2 3.12526 0.00000 0.00123 0.00000 0.00123 3.12648 D3 3.04657 0.00001 -0.00097 0.00000 -0.00097 3.04560 D4 -0.10309 -0.00000 -0.00008 0.00000 -0.00008 -0.10317 D5 0.00338 -0.00000 -0.00014 0.00000 -0.00014 0.00324 D6 -3.13821 -0.00000 -0.00014 0.00000 -0.00014 -3.13835 D7 -3.06094 0.00000 0.00105 0.00000 0.00105 -3.05989 D8 0.08066 0.00000 0.00105 0.00000 0.00105 0.08170 D9 2.54485 0.00001 0.00533 0.00000 0.00533 2.55018 D10 -0.62562 0.00001 0.00466 0.00000 0.00466 -0.62096 D11 -0.69506 0.00000 0.00382 0.00000 0.00382 -0.69124 D12 2.41765 0.00000 0.00315 0.00000 0.00315 2.42081 D13 0.01103 -0.00001 -0.00045 0.00000 -0.00045 0.01058 D14 -3.12286 -0.00001 -0.00130 0.00000 -0.00130 -3.12416 D15 -3.12286 -0.00001 -0.00130 0.00000 -0.00130 -3.12416 D16 0.02643 0.00000 -0.00215 0.00000 -0.00215 0.02428 D17 -0.90575 0.00001 -0.00391 0.00000 -0.00391 -0.90966 D18 2.23324 0.00001 -0.00496 0.00000 -0.00496 2.22828 D19 2.22677 0.00000 -0.00291 0.00000 -0.00291 2.22386 D20 -0.91743 -0.00000 -0.00396 0.00000 -0.00396 -0.92139 D21 -0.00827 0.00001 0.00034 0.00000 0.00034 -0.00793 D22 3.04657 0.00001 -0.00097 0.00000 -0.00097 3.04560 D23 3.12526 0.00000 0.00123 0.00000 0.00123 3.12648 D24 -0.10309 -0.00000 -0.00008 0.00000 -0.00008 -0.10317 D25 -0.91743 -0.00000 -0.00396 0.00000 -0.00396 -0.92139 D26 2.22677 0.00000 -0.00291 0.00000 -0.00291 2.22386 D27 2.23324 0.00001 -0.00496 0.00000 -0.00496 2.22828 D28 -0.90575 0.00001 -0.00391 0.00000 -0.00391 -0.90966 D29 0.00338 -0.00000 -0.00014 0.00000 -0.00014 0.00324 D30 -3.13821 -0.00000 -0.00014 0.00000 -0.00014 -3.13835 D31 -3.06094 0.00000 0.00105 0.00000 0.00105 -3.05989 D32 0.08066 0.00000 0.00105 0.00000 0.00105 0.08170 D33 2.54485 0.00001 0.00533 0.00000 0.00533 2.55018 D34 -0.62562 0.00001 0.00466 0.00000 0.00466 -0.62096 D35 -0.69506 0.00000 0.00382 0.00000 0.00382 -0.69124 D36 2.41765 0.00000 0.00315 0.00000 0.00315 2.42081 D37 3.13093 -0.00000 -0.00074 0.00000 -0.00074 3.13019 D38 -0.00679 -0.00000 -0.00045 0.00000 -0.00045 -0.00725 D39 0.01731 -0.00000 -0.00009 0.00000 -0.00009 0.01722 D40 -3.12042 -0.00000 0.00020 0.00000 0.00020 -3.12022 D41 -3.12833 0.00000 0.00065 0.00000 0.00065 -3.12768 D42 -0.00108 0.00000 0.00062 0.00000 0.00062 -0.00046 D43 -0.01505 0.00000 0.00000 0.00000 0.00000 -0.01505 D44 3.11220 0.00000 -0.00003 0.00000 -0.00003 3.11217 D45 -0.00786 0.00000 0.00012 0.00000 0.00012 -0.00775 D46 3.13585 0.00000 0.00004 0.00000 0.00004 3.13589 D47 3.12984 -0.00000 -0.00017 0.00000 -0.00017 3.12967 D48 -0.00963 -0.00000 -0.00025 0.00000 -0.00025 -0.00988 D49 -0.00426 0.00000 -0.00006 0.00000 -0.00006 -0.00432 D50 -3.13898 -0.00000 -0.00011 0.00000 -0.00011 -3.13909 D51 3.13519 0.00000 0.00002 0.00000 0.00002 3.13521 D52 0.00048 -0.00000 -0.00003 0.00000 -0.00003 0.00045 D53 0.00654 -0.00000 -0.00003 0.00000 -0.00003 0.00651 D54 -3.12680 -0.00000 0.00017 0.00000 0.00017 -3.12662 D55 3.14125 0.00000 0.00002 0.00000 0.00002 3.14128 D56 0.00792 0.00000 0.00022 0.00000 0.00022 0.00815 D57 0.00330 -0.00000 0.00006 0.00000 0.00006 0.00335 D58 -3.12391 -0.00000 0.00008 0.00000 0.00008 -3.12383 D59 3.13668 -0.00000 -0.00014 0.00000 -0.00014 3.13653 D60 0.00946 -0.00000 -0.00012 0.00000 -0.00012 0.00935 D61 -3.12415 0.00000 0.00182 0.00000 0.00182 -3.12233 D62 0.00590 0.00000 0.00142 0.00000 0.00142 0.00732 D63 0.01488 0.00000 0.00080 0.00000 0.00080 0.01568 D64 -3.13826 0.00000 0.00040 0.00000 0.00040 -3.13786 D65 3.13710 -0.00000 -0.00169 0.00000 -0.00169 3.13541 D66 -0.00742 -0.00000 -0.00093 0.00000 -0.00093 -0.00835 D67 -0.00196 -0.00000 -0.00067 0.00000 -0.00067 -0.00264 D68 3.13671 0.00000 0.00009 0.00000 0.00009 3.13680 D69 -0.01714 0.00000 -0.00027 0.00000 -0.00027 -0.01741 D70 3.12999 0.00000 -0.00013 0.00000 -0.00013 3.12986 D71 3.13601 0.00000 0.00013 0.00000 0.00013 3.13614 D72 -0.00004 0.00000 0.00027 0.00000 0.00027 0.00023 D73 0.00621 -0.00000 -0.00040 0.00000 -0.00040 0.00581 D74 -3.13294 -0.00000 -0.00017 0.00000 -0.00017 -3.13310 D75 -3.14095 -0.00000 -0.00054 0.00000 -0.00054 -3.14149 D76 0.00309 -0.00000 -0.00030 0.00000 -0.00030 0.00278 D77 0.00667 -0.00000 0.00053 0.00000 0.00053 0.00720 D78 -3.13683 0.00000 0.00040 0.00000 0.00040 -3.13642 D79 -3.13737 -0.00000 0.00029 0.00000 0.00029 -3.13708 D80 0.00232 -0.00000 0.00017 0.00000 0.00017 0.00249 D81 -0.00877 0.00000 0.00002 0.00000 0.00002 -0.00875 D82 3.13578 -0.00000 -0.00075 0.00000 -0.00075 3.13502 D83 3.13472 0.00000 0.00014 0.00000 0.00014 3.13486 D84 -0.00392 -0.00000 -0.00063 0.00000 -0.00063 -0.00455 D85 3.13710 -0.00000 -0.00169 0.00000 -0.00169 3.13541 D86 -0.00742 -0.00000 -0.00093 0.00000 -0.00093 -0.00835 D87 -0.00196 -0.00000 -0.00067 0.00000 -0.00067 -0.00264 D88 3.13671 0.00000 0.00009 0.00000 0.00009 3.13680 D89 -3.12415 0.00000 0.00182 0.00000 0.00182 -3.12233 D90 0.00590 0.00000 0.00142 0.00000 0.00142 0.00732 D91 0.01488 0.00000 0.00080 0.00000 0.00080 0.01568 D92 -3.13826 0.00000 0.00040 0.00000 0.00040 -3.13786 D93 -0.00877 0.00000 0.00002 0.00000 0.00002 -0.00875 D94 3.13472 0.00000 0.00014 0.00000 0.00014 3.13486 D95 3.13578 -0.00000 -0.00075 0.00000 -0.00075 3.13502 D96 -0.00392 -0.00000 -0.00063 0.00000 -0.00063 -0.00455 D97 0.00667 -0.00000 0.00053 0.00000 0.00053 0.00720 D98 -3.13737 -0.00000 0.00029 0.00000 0.00029 -3.13708 D99 -3.13683 0.00000 0.00040 0.00000 0.00040 -3.13642 D100 0.00232 -0.00000 0.00017 0.00000 0.00017 0.00249 D101 0.00621 -0.00000 -0.00040 0.00000 -0.00040 0.00581 D102 -3.14095 -0.00000 -0.00054 0.00000 -0.00054 -3.14149 D103 -3.13294 -0.00000 -0.00017 0.00000 -0.00017 -3.13310 D104 0.00309 -0.00000 -0.00030 0.00000 -0.00030 0.00278 D105 -0.01714 0.00000 -0.00027 0.00000 -0.00027 -0.01741 D106 3.13601 0.00000 0.00013 0.00000 0.00013 3.13614 D107 3.12999 0.00000 -0.00013 0.00000 -0.00013 3.12986 D108 -0.00004 0.00000 0.00027 0.00000 0.00027 0.00023 D109 3.13093 -0.00000 -0.00074 0.00000 -0.00074 3.13019 D110 -0.00679 -0.00000 -0.00045 0.00000 -0.00045 -0.00725 D111 0.01731 -0.00000 -0.00009 0.00000 -0.00009 0.01722 D112 -3.12042 -0.00000 0.00020 0.00000 0.00020 -3.12022 D113 -3.12833 0.00000 0.00065 0.00000 0.00065 -3.12768 D114 -0.00108 0.00000 0.00062 0.00000 0.00062 -0.00046 D115 -0.01505 0.00000 0.00000 0.00000 0.00000 -0.01505 D116 3.11220 0.00000 -0.00003 0.00000 -0.00003 3.11217 D117 -0.00786 0.00000 0.00012 0.00000 0.00012 -0.00775 D118 3.13585 0.00000 0.00004 0.00000 0.00004 3.13589 D119 3.12984 -0.00000 -0.00017 0.00000 -0.00017 3.12967 D120 -0.00963 -0.00000 -0.00025 0.00000 -0.00025 -0.00988 D121 -0.00426 0.00000 -0.00006 0.00000 -0.00006 -0.00432 D122 -3.13898 -0.00000 -0.00011 0.00000 -0.00011 -3.13909 D123 3.13519 0.00000 0.00002 0.00000 0.00002 3.13521 D124 0.00048 -0.00000 -0.00003 0.00000 -0.00003 0.00045 D125 0.00654 -0.00000 -0.00003 0.00000 -0.00003 0.00651 D126 -3.12680 -0.00000 0.00017 0.00000 0.00017 -3.12662 D127 3.14125 0.00000 0.00002 0.00000 0.00002 3.14128 D128 0.00792 0.00000 0.00022 0.00000 0.00022 0.00815 D129 0.00330 -0.00000 0.00006 0.00000 0.00006 0.00335 D130 -3.12391 -0.00000 0.00008 0.00000 0.00008 -3.12383 D131 3.13668 -0.00000 -0.00014 0.00000 -0.00014 3.13653 D132 0.00946 -0.00000 -0.00012 0.00000 -0.00012 0.00935 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.020753 0.001800 NO RMS Displacement 0.005683 0.001200 NO Predicted change in Energy=-1.915554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000020 -0.000456 0.000131 2 6 0 -0.000099 -0.000422 1.359571 3 6 0 1.431508 0.000420 1.873323 4 6 0 2.295804 0.014432 0.824099 5 6 0 1.450082 0.011875 -0.429966 6 8 0 1.861054 0.018520 -1.575178 7 6 0 3.760977 0.127185 0.781337 8 6 0 4.496779 -0.546816 -0.212232 9 6 0 5.885150 -0.434653 -0.268494 10 6 0 6.567937 0.356889 0.655996 11 6 0 5.848942 1.042682 1.638356 12 6 0 4.462626 0.931607 1.700030 13 1 0 3.912386 1.481361 2.456404 14 1 0 6.369040 1.673118 2.354939 15 1 0 7.650175 0.444591 0.608630 16 1 0 6.434144 -0.967625 -1.040407 17 1 0 3.974475 -1.155027 -0.941317 18 6 0 1.776481 -0.020889 3.310010 19 6 0 1.234242 0.918030 4.205024 20 6 0 1.586875 0.899642 5.554031 21 6 0 2.469664 -0.067726 6.037201 22 6 0 3.004583 -1.014610 5.160448 23 6 0 2.666061 -0.989045 3.809222 24 1 0 3.087648 -1.722120 3.128254 25 1 0 3.688815 -1.774261 5.528822 26 1 0 2.737399 -0.085660 7.090225 27 1 0 1.166005 1.640165 6.228836 28 1 0 0.543057 1.670930 3.839140 29 6 0 -1.179911 0.007387 2.249241 30 6 0 -2.187495 0.973635 2.078860 31 6 0 -3.308006 0.986555 2.906719 32 6 0 -3.449102 0.028740 3.913747 33 6 0 -2.456961 -0.936861 4.092199 34 6 0 -1.326998 -0.942679 3.275098 35 1 0 -0.558107 -1.694322 3.424447 36 1 0 -2.558444 -1.685830 4.872976 37 1 0 -4.325347 0.036833 4.556393 38 1 0 -4.073138 1.744898 2.763782 39 1 0 -2.082621 1.715223 1.292793 40 6 0 -1.103279 -0.107357 -0.965615 41 6 0 -1.041949 0.579534 -2.193329 42 6 0 -2.077348 0.473080 -3.120656 43 6 0 -3.189231 -0.325402 -2.849430 44 6 0 -3.256363 -1.023907 -1.641175 45 6 0 -2.225987 -0.918587 -0.710989 46 1 0 -2.280184 -1.478116 0.216959 47 1 0 -4.111080 -1.659754 -1.425308 48 1 0 -3.994095 -0.408618 -3.574994 49 1 0 -2.012248 1.015981 -4.059976 50 1 0 -0.177498 1.193278 -2.417670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359440 0.000000 3 C 2.357567 1.521000 0.000000 4 C 2.439253 2.357567 1.359440 0.000000 5 C 1.512591 2.303393 2.303393 1.512591 0.000000 6 O 2.438351 3.475198 3.475198 2.438351 1.216739 7 C 3.843394 3.807405 2.575836 1.470127 2.611664 8 C 4.534844 4.794895 3.747652 2.496652 3.105142 9 C 5.907276 6.121708 4.961008 3.778735 4.460413 10 C 6.610288 6.615269 5.290733 4.289132 5.243165 11 C 6.162976 5.947863 4.544804 3.787492 4.968952 12 C 4.865554 4.571707 3.175660 2.510693 3.802396 13 H 4.851390 4.325074 2.947529 2.725736 4.068595 14 H 6.993633 6.660137 5.235370 4.656818 5.891653 15 H 7.687251 7.699912 6.361491 5.375942 6.301356 16 H 6.589128 6.935046 5.869693 4.643993 5.115949 17 H 4.244522 4.735445 3.965342 2.702270 2.827666 18 C 3.756551 2.638346 1.477677 2.539822 3.754335 19 C 4.477516 3.234774 2.513514 3.657056 4.727668 20 C 5.845872 4.574068 3.792143 4.863993 6.051038 21 C 6.523042 5.290036 4.291886 5.216647 6.547529 22 C 6.056816 4.950087 3.782861 4.512784 5.892612 23 C 4.753364 3.753209 2.500173 3.170964 4.522296 24 H 4.720485 3.953058 2.699036 2.991949 4.283607 25 H 6.878976 5.842709 4.648397 5.222482 6.611306 26 H 7.600668 6.351501 5.378552 6.282465 7.630202 27 H 6.545840 5.268877 4.661517 5.755922 6.860880 28 H 4.222139 3.039194 2.728440 3.860904 4.669093 29 C 2.539822 1.477677 2.638346 3.756551 3.754335 30 C 3.170964 2.500173 3.753209 4.753364 4.522296 31 C 4.512784 3.782861 4.950087 6.056816 5.892612 32 C 5.216647 4.291886 5.290036 6.523042 6.547529 33 C 4.863993 3.792143 4.574068 5.845872 6.051038 34 C 3.657056 2.513514 3.234774 4.477516 4.727668 35 H 3.860904 2.728440 3.039194 4.222139 4.669093 36 H 5.755922 4.661517 5.268877 6.545840 6.860880 37 H 6.282465 5.378552 6.351501 7.600668 7.630202 38 H 5.222482 4.648397 5.842709 6.878976 6.611306 39 H 2.991949 2.699036 3.953058 4.720485 4.283607 40 C 1.470127 2.575836 3.807405 3.843394 2.611664 41 C 2.496652 3.747652 4.794895 4.534844 3.105142 42 C 3.778735 4.961008 6.121708 5.907276 4.460413 43 C 4.289132 5.290733 6.615269 6.610288 5.243165 44 C 3.787492 4.544804 5.947863 6.162976 4.968952 45 C 2.510693 3.175660 4.571707 4.865554 3.802396 46 H 2.725736 2.947529 4.325074 4.851390 4.068595 47 H 4.656818 5.235370 6.660137 6.993633 5.891653 48 H 5.375942 6.361491 7.699912 7.687251 6.301356 49 H 4.643993 5.869693 6.935046 6.589128 5.115949 50 H 2.702270 3.965342 4.735445 4.244522 2.827666 6 7 8 9 10 6 O 0.000000 7 C 3.028974 0.000000 8 C 3.020641 1.408141 0.000000 9 C 4.255131 2.435142 1.394030 0.000000 10 C 5.219902 2.819130 2.420784 1.395500 0.000000 11 C 5.222926 2.435613 2.789180 2.412449 1.397246 12 C 4.281226 1.408333 2.417363 2.786634 2.419223 13 H 4.754106 2.159297 3.402445 3.871431 3.399684 14 H 6.205276 3.415863 3.876059 3.399890 2.158338 15 H 6.201974 3.905949 3.405967 2.158178 1.086819 16 H 4.708675 3.415140 2.148566 1.086877 2.156390 17 H 2.499108 2.158051 1.083645 2.149955 3.400491 18 C 4.886079 3.217816 4.481385 5.464253 5.490406 19 C 5.883261 4.327986 5.683491 6.593411 6.431079 20 C 7.188684 5.301133 6.618880 7.359165 7.006876 21 C 7.637156 5.415679 6.587422 7.180666 6.777426 22 C 6.909680 4.588294 5.595638 6.173122 5.904963 23 C 5.536695 3.407770 4.440629 5.224716 5.194132 24 H 5.163007 3.062894 3.811277 4.584919 4.748341 25 H 7.551265 5.114618 5.926139 6.342501 6.047775 26 H 8.710227 6.394926 7.525554 8.011298 7.501212 27 H 8.000966 6.220790 7.573922 8.294004 7.866652 28 H 5.812265 4.699821 6.079797 7.060036 6.939617 29 C 4.886079 5.155722 6.212149 7.513286 7.917684 30 C 5.536695 6.146899 7.227752 8.524139 8.891710 31 C 6.909680 7.431439 8.543638 9.829340 10.148718 32 C 7.637156 7.861738 8.971733 10.238854 10.538581 33 C 7.188684 7.124378 8.187476 9.426488 9.743206 34 C 5.883261 5.766363 6.799599 8.051721 8.418941 35 H 5.812265 5.381301 6.331988 7.532605 7.915319 36 H 8.000966 7.743617 8.771138 9.964659 10.258969 37 H 8.710227 8.924564 10.045413 11.302923 11.574937 38 H 7.551265 8.241386 9.356927 10.635443 10.936261 39 H 5.163007 6.077096 7.118316 8.399105 8.779677 40 C 3.028974 5.173765 5.667571 7.030735 7.854470 41 C 3.020641 5.667571 5.989233 7.260734 8.128873 42 C 4.255131 7.030735 7.260734 8.506479 9.434911 43 C 5.219902 7.854470 8.128873 9.434911 10.390180 44 C 5.222926 7.512432 7.898145 9.262760 10.183341 45 C 4.281226 6.258148 6.751485 8.137599 8.990471 46 H 4.754106 6.276236 6.854104 8.246038 9.047057 47 H 6.205276 8.368496 8.763870 10.137243 11.065264 48 H 6.201974 8.910997 9.133576 10.417922 11.403675 49 H 4.708675 7.586725 7.721068 8.879671 9.812969 50 H 2.499108 5.184765 5.453508 6.635120 7.459749 11 12 13 14 15 11 C 0.000000 12 C 1.392125 0.000000 13 H 2.147531 1.084940 0.000000 14 H 1.086942 2.147826 2.466214 0.000000 15 H 2.159280 3.404234 4.296536 2.490016 0.000000 16 H 3.399936 3.873494 4.958273 4.301875 2.488455 17 H 3.872759 3.401329 4.301035 4.959601 4.297893 18 C 4.528858 3.273326 2.747270 4.987326 6.481852 19 C 5.281929 4.086275 3.247687 5.509911 7.370372 20 C 5.789489 4.808772 3.916847 5.805304 7.837581 21 C 5.657063 4.876640 4.159714 5.638681 7.521273 22 C 4.972722 4.229438 3.790229 5.139488 6.665571 23 C 4.355606 3.371238 3.079992 4.786868 6.094300 24 H 4.181945 3.312499 3.375479 4.784682 5.644448 25 H 5.266597 4.751858 4.482054 5.398293 6.695070 26 H 6.377910 5.750256 5.030750 6.221339 8.150314 27 H 6.584785 5.646225 4.668948 6.486890 8.663750 28 H 5.778457 4.526082 3.646955 6.012066 7.902609 29 C 7.130903 5.744044 5.305375 7.731267 8.991839 30 C 8.048797 6.661036 6.132608 8.589517 9.960985 31 C 9.244544 7.863958 7.251323 9.717049 11.209669 32 C 9.625960 8.265056 7.643655 10.076198 11.588386 33 C 8.884141 7.556079 7.006583 9.366342 10.779512 34 C 7.623300 6.285979 5.830727 8.180348 9.467006 35 H 7.192467 5.922573 5.568427 7.776172 8.937542 36 H 9.412315 8.137198 7.598852 9.865242 11.266731 37 H 10.632160 9.283744 8.623043 11.040550 12.616030 38 H 10.010363 8.640156 7.995783 10.450426 11.990478 39 H 7.967523 6.604556 6.111367 8.518246 9.839203 40 C 7.512432 6.258148 6.276236 8.368496 8.910997 41 C 7.898145 6.751485 6.854104 8.763870 9.133576 42 C 9.262760 8.137599 8.246038 10.137243 10.417922 43 C 10.183341 8.990471 9.047057 11.065264 11.403675 44 C 9.896094 8.635419 8.628875 10.765279 11.232572 45 C 8.635419 7.346684 7.312438 9.486376 10.056750 46 H 8.628875 7.312438 7.219525 9.450413 10.122363 47 H 10.765279 9.486376 9.450413 11.628896 12.119914 48 H 11.232572 10.056750 10.122363 12.119914 12.402408 49 H 9.709274 8.666532 8.819358 10.574921 10.746385 50 H 7.265811 6.209241 6.369203 8.115738 8.425645 16 17 18 19 20 16 H 0.000000 17 H 2.468787 0.000000 18 C 6.443311 4.918458 0.000000 19 C 7.622940 6.187994 1.405931 0.000000 20 C 8.394600 7.218853 2.432891 1.394455 0.000000 21 C 8.162073 7.221245 2.814297 2.419680 1.395913 22 C 7.086233 6.179962 2.433072 2.789631 2.414367 23 C 6.141482 4.930224 1.406376 2.417375 2.788573 24 H 5.398706 4.203506 2.155547 3.400726 3.874319 25 H 7.165351 6.505978 3.413863 3.876313 3.401257 26 H 8.975019 8.196314 3.900973 3.404593 2.157410 27 H 9.348569 8.192172 3.413404 2.149871 1.086677 28 H 8.091777 6.527896 2.159529 1.085572 2.150649 29 C 8.351422 6.172402 3.141064 3.237668 4.401461 30 C 9.371818 7.184883 4.268245 4.028891 5.131097 31 C 10.691497 8.510481 5.198999 4.724649 5.565579 32 C 11.100222 8.948879 5.260577 4.775918 5.367501 33 C 10.266272 8.169899 4.401461 4.132594 4.675714 34 C 8.880289 6.777083 3.237668 3.299539 4.132594 35 H 8.327939 6.316251 2.874678 3.262851 3.983054 36 H 10.786591 8.761665 4.899639 4.648733 4.932764 37 H 12.169624 10.026584 6.228090 5.639947 6.057564 38 H 11.499244 9.322092 6.134689 5.561401 6.366765 39 H 9.229127 7.065267 4.687848 4.485331 5.682299 40 C 7.586725 5.184765 5.155722 5.766363 7.124378 41 C 7.721068 5.453508 6.212149 6.799599 8.187476 42 C 8.879671 6.635120 7.513286 8.051721 9.426488 43 C 9.812969 7.459749 7.917684 8.418941 9.743206 44 C 9.709274 7.265811 7.130903 7.623300 8.884141 45 C 8.666532 6.209241 5.744044 6.285979 7.556079 46 H 8.819358 6.369203 5.305375 5.830727 7.006583 47 H 10.574921 8.115738 7.731267 8.180348 9.366342 48 H 10.746385 8.425645 8.991839 9.467006 10.779512 49 H 9.186622 7.090851 8.351422 8.880289 10.266272 50 H 7.090851 4.993299 6.172402 6.777083 8.169899 21 22 23 24 25 21 C 0.000000 22 C 1.396934 0.000000 23 C 2.418944 1.393220 0.000000 24 H 3.403071 2.153435 1.085749 0.000000 25 H 2.158018 1.086712 2.149329 2.475247 0.000000 26 H 1.086676 2.158327 3.403847 4.300917 2.488885 27 H 2.157114 3.401419 3.875235 4.960976 4.302661 28 H 3.400913 3.875189 3.403455 4.300359 4.961871 29 C 5.260577 5.198999 4.268245 4.687848 6.134689 30 C 6.200164 6.356649 5.513917 6.016267 7.347394 31 C 6.655290 6.995194 6.356649 6.949129 7.965741 32 C 6.288891 6.655290 6.200164 6.812607 7.537184 33 C 5.367501 5.565579 5.131097 5.682299 6.366765 34 C 4.775918 4.724649 4.028891 4.485331 5.561401 35 H 4.317370 4.021002 3.322758 3.657872 4.740372 36 H 5.408839 5.610743 5.377037 5.909630 6.282212 37 H 6.955278 7.429555 7.105665 7.751516 8.273601 38 H 7.537184 7.965741 7.347394 7.964290 8.959791 39 H 6.812607 6.949129 6.016267 6.474251 7.964290 40 C 7.861738 7.431439 6.146899 6.077096 8.241386 41 C 8.971733 8.543638 7.227752 7.118316 9.356927 42 C 10.238854 9.829340 8.524139 8.399105 10.635443 43 C 10.538581 10.148718 8.891710 8.779677 10.936261 44 C 9.625960 9.244544 8.048797 7.967523 10.010363 45 C 8.265056 7.863958 6.661036 6.604556 8.640156 46 H 7.643655 7.251323 6.132608 6.111367 7.995783 47 H 10.076198 9.717049 8.589517 8.518246 10.450426 48 H 11.588386 11.209669 9.960985 9.839203 11.990478 49 H 11.100222 10.691497 9.371818 9.229127 11.499244 50 H 8.948879 8.510481 7.184883 7.065267 9.322092 26 27 28 29 30 26 H 0.000000 27 H 2.487919 0.000000 28 H 4.297709 2.469748 0.000000 29 C 6.228090 4.899639 2.874678 0.000000 30 C 7.105665 5.377037 3.322758 1.406376 0.000000 31 C 7.429555 5.610743 4.021002 2.433072 1.393220 32 C 6.955278 5.408839 4.317370 2.814297 2.418944 33 C 6.057564 4.932764 3.983054 2.432891 2.788573 34 C 5.639947 4.648733 3.262851 1.405931 2.417375 35 H 5.185179 4.685719 3.565031 2.159529 3.403455 36 H 5.960091 5.174178 4.685719 3.413404 3.875235 37 H 7.504511 5.960091 5.185179 3.900973 3.403847 38 H 8.273601 6.282212 4.740372 3.413863 2.149329 39 H 7.751516 5.909630 3.657872 2.155547 1.085749 40 C 8.924564 7.743617 5.381301 3.217816 3.407770 41 C 10.045413 8.771138 6.331988 4.481385 4.440629 42 C 11.302923 9.964659 7.532605 5.464253 5.224716 43 C 11.574937 10.258969 7.915319 5.490406 5.194132 44 C 10.632160 9.412315 7.192467 4.528858 4.355606 45 C 9.283744 8.137198 5.922573 3.273326 3.371238 46 H 8.623043 7.598852 5.568427 2.747270 3.079992 47 H 11.040550 9.865242 7.776172 4.987326 4.786868 48 H 12.616030 11.266731 8.937542 6.481852 6.094300 49 H 12.169624 10.786591 8.327939 6.443311 6.141482 50 H 10.026584 8.761665 6.316251 4.918458 4.930224 31 32 33 34 35 31 C 0.000000 32 C 1.396934 0.000000 33 C 2.414367 1.395913 0.000000 34 C 2.789631 2.419680 1.394455 0.000000 35 H 3.875189 3.400913 2.150649 1.085572 0.000000 36 H 3.401419 2.157114 1.086677 2.149871 2.469748 37 H 2.158327 1.086676 2.157410 3.404593 4.297709 38 H 1.086712 2.158018 3.401257 3.876313 4.961871 39 H 2.153435 3.403071 3.874319 3.400726 4.300359 40 C 4.588294 5.415679 5.301133 4.327986 4.699821 41 C 5.595638 6.587422 6.618880 5.683491 6.079797 42 C 6.173122 7.180666 7.359165 6.593411 7.060036 43 C 5.904963 6.777426 7.006876 6.431079 6.939617 44 C 4.972722 5.657063 5.789489 5.281929 5.778457 45 C 4.229438 4.876640 4.808772 4.086275 4.526082 46 H 3.790229 4.159714 3.916847 3.247687 3.646955 47 H 5.139488 5.638681 5.805304 5.509911 6.012066 48 H 6.665571 7.521273 7.837581 7.370372 7.902609 49 H 7.086233 8.162073 8.394600 7.622940 8.091777 50 H 6.179962 7.221245 7.218853 6.187994 6.527896 36 37 38 39 40 36 H 0.000000 37 H 2.487919 0.000000 38 H 4.302661 2.488885 0.000000 39 H 4.960976 4.300917 2.475247 0.000000 40 C 6.220790 6.394926 5.114618 3.062894 0.000000 41 C 7.573922 7.525554 5.926139 3.811277 1.408141 42 C 8.294004 8.011298 6.342501 4.584919 2.435142 43 C 7.866652 7.501212 6.047775 4.748341 2.819130 44 C 6.584785 6.377910 5.266597 4.181945 2.435613 45 C 5.646225 5.750256 4.751858 3.312499 1.408333 46 H 4.668948 5.030750 4.482054 3.375479 2.159297 47 H 6.486890 6.221339 5.398293 4.784682 3.415863 48 H 8.663750 8.150314 6.695070 5.644448 3.905949 49 H 9.348569 8.975019 7.165351 5.398706 3.415140 50 H 8.192172 8.196314 6.505978 4.203506 2.158051 41 42 43 44 45 41 C 0.000000 42 C 1.394030 0.000000 43 C 2.420784 1.395500 0.000000 44 C 2.789180 2.412449 1.397246 0.000000 45 C 2.417363 2.786634 2.419223 1.392125 0.000000 46 H 3.402445 3.871431 3.399684 2.147531 1.084940 47 H 3.876059 3.399890 2.158338 1.086942 2.147826 48 H 3.405967 2.158178 1.086819 2.159280 3.404234 49 H 2.148566 1.086877 2.156390 3.399936 3.873494 50 H 1.083645 2.149955 3.400491 3.872759 3.401329 46 47 48 49 50 46 H 0.000000 47 H 2.466214 0.000000 48 H 4.296536 2.490016 0.000000 49 H 4.958273 4.301875 2.488455 0.000000 50 H 4.301035 4.959601 4.297893 2.468787 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472191 -1.124511 1.037478 2 6 0 0.298323 -0.699545 -0.242073 3 6 0 -0.298323 0.699545 -0.242073 4 6 0 -0.472191 1.124511 1.037478 5 6 0 0.000000 0.000000 1.932153 6 8 0 0.000000 0.000000 3.148891 7 6 0 -0.907185 2.422597 1.573226 8 6 0 -1.673161 2.483598 2.753235 9 6 0 -2.078447 3.710809 3.275745 10 6 0 -1.722393 4.901257 2.640547 11 6 0 -0.950381 4.855919 1.476830 12 6 0 -0.545551 3.632605 0.949925 13 1 0 0.067596 3.609130 0.055166 14 1 0 -0.655463 5.777385 0.981486 15 1 0 -2.037617 5.856880 3.051149 16 1 0 -2.673710 3.734941 4.184801 17 1 0 -1.945223 1.565045 3.259721 18 6 0 -0.629851 1.438700 -1.477900 19 6 0 0.320469 1.618344 -2.498322 20 6 0 0.000000 2.337857 -3.649020 21 6 0 -1.279289 2.872448 -3.810895 22 6 0 -2.236553 2.689054 -2.810177 23 6 0 -1.914440 1.983870 -1.652585 24 1 0 -2.658039 1.847650 -0.873254 25 1 0 -3.236392 3.097617 -2.929935 26 1 0 -1.529942 3.426178 -4.711683 27 1 0 0.750971 2.475696 -4.422267 28 1 0 1.316363 1.201894 -2.383292 29 6 0 0.629851 -1.438700 -1.477900 30 6 0 1.914440 -1.983870 -1.652585 31 6 0 2.236553 -2.689054 -2.810177 32 6 0 1.279289 -2.872448 -3.810895 33 6 0 -0.000000 -2.337857 -3.649020 34 6 0 -0.320469 -1.618344 -2.498322 35 1 0 -1.316363 -1.201894 -2.383292 36 1 0 -0.750971 -2.475696 -4.422267 37 1 0 1.529942 -3.426178 -4.711683 38 1 0 3.236392 -3.097617 -2.929935 39 1 0 2.658039 -1.847650 -0.873254 40 6 0 0.907185 -2.422597 1.573226 41 6 0 1.673161 -2.483598 2.753235 42 6 0 2.078447 -3.710809 3.275745 43 6 0 1.722393 -4.901257 2.640547 44 6 0 0.950381 -4.855919 1.476830 45 6 0 0.545551 -3.632605 0.949925 46 1 0 -0.067596 -3.609130 0.055166 47 1 0 0.655463 -5.777385 0.981486 48 1 0 2.037617 -5.856880 3.051149 49 1 0 2.673710 -3.734941 4.184801 50 1 0 1.945223 -1.565045 3.259721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2042982 0.1356861 0.0867326 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.8862580611 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001203 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) 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) = -1192.33855739 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012025 0.000001759 0.000013396 2 6 -0.000079972 0.000007970 -0.000012910 3 6 0.000069963 -0.000008132 0.000040802 4 6 -0.000017792 -0.000001852 0.000002675 5 6 0.000003802 0.000000061 -0.000010594 6 8 0.000003940 0.000000064 -0.000010979 7 6 -0.000012255 0.000018087 -0.000026647 8 6 -0.000008546 0.000008279 0.000037162 9 6 -0.000003356 -0.000018836 -0.000003011 10 6 0.000011174 0.000000112 0.000000854 11 6 0.000003698 -0.000008868 -0.000018801 12 6 0.000004319 -0.000003652 0.000000878 13 1 0.000006219 0.000017425 0.000005066 14 1 -0.000001918 -0.000004561 0.000004234 15 1 -0.000002919 0.000003031 0.000000350 16 1 -0.000004852 0.000000600 0.000001005 17 1 0.000002409 -0.000005242 0.000003769 18 6 -0.000032924 0.000046462 -0.000008855 19 6 -0.000026754 0.000011075 0.000005944 20 6 -0.000018005 -0.000016519 0.000018336 21 6 -0.000020130 -0.000018142 -0.000000242 22 6 0.000018028 -0.000031184 -0.000013999 23 6 0.000040523 0.000010462 -0.000029873 24 1 -0.000014318 0.000011281 0.000010266 25 1 0.000002403 0.000009333 -0.000001233 26 1 -0.000004221 0.000000155 -0.000001377 27 1 0.000008352 0.000001365 -0.000003983 28 1 0.000003852 -0.000022016 -0.000010092 29 6 0.000031214 -0.000046489 0.000013622 30 6 -0.000012244 -0.000010005 -0.000048928 31 6 -0.000005129 0.000031392 -0.000021945 32 6 0.000015624 0.000018069 0.000012799 33 6 0.000002177 0.000016263 0.000025769 34 6 0.000016911 -0.000011234 0.000021484 35 1 0.000003362 0.000022132 -0.000010012 36 1 -0.000003908 -0.000001293 -0.000008398 37 1 0.000004134 -0.000000156 0.000001619 38 1 -0.000001036 -0.000009311 -0.000002575 39 1 0.000004565 -0.000011439 0.000016910 40 6 0.000026468 -0.000017857 -0.000012959 41 6 -0.000017002 -0.000008692 0.000034029 42 6 0.000004436 0.000018853 0.000000003 43 6 -0.000009167 -0.000000080 -0.000006446 44 6 0.000009067 0.000009075 -0.000016771 45 6 -0.000003905 0.000003659 -0.000002031 46 1 -0.000007957 -0.000017453 -0.000000224 47 1 -0.000001229 0.000004510 0.000004534 48 1 0.000002041 -0.000003045 0.000002095 49 1 0.000003108 -0.000000628 0.000003854 50 1 -0.000004275 0.000005212 0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079972 RMS 0.000017326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087860 RMS 0.000022146 Search for a local minimum. Step number 6 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 DE= 1.75D-06 DEPred=-1.92D-06 R=-9.15D-01 Trust test=-9.15D-01 RLast= 1.81D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 Eigenvalues --- 0.00599 0.00736 0.01058 0.01061 0.01137 Eigenvalues --- 0.01161 0.01420 0.01491 0.01648 0.01718 Eigenvalues --- 0.01721 0.01732 0.01878 0.01901 0.01981 Eigenvalues --- 0.02003 0.02014 0.02026 0.02066 0.02068 Eigenvalues --- 0.02080 0.02084 0.02088 0.02088 0.02095 Eigenvalues --- 0.02119 0.02126 0.02129 0.02130 0.02130 Eigenvalues --- 0.02136 0.02136 0.02136 0.02139 0.02146 Eigenvalues --- 0.02149 0.02149 0.02152 0.02153 0.02156 Eigenvalues --- 0.02157 0.02158 0.02158 0.02164 0.02164 Eigenvalues --- 0.02338 0.02865 0.15882 0.15998 0.15999 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16020 0.21211 0.21992 0.21999 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22008 Eigenvalues --- 0.22410 0.23465 0.23470 0.23504 0.23651 Eigenvalues --- 0.24855 0.24904 0.24970 0.24989 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25810 0.28171 Eigenvalues --- 0.30392 0.30664 0.32915 0.34835 0.35101 Eigenvalues --- 0.35168 0.35169 0.35176 0.35176 0.35183 Eigenvalues --- 0.35183 0.35195 0.35195 0.35199 0.35199 Eigenvalues --- 0.35200 0.35200 0.35307 0.35321 0.35327 Eigenvalues --- 0.35378 0.35405 0.35536 0.35558 0.35723 Eigenvalues --- 0.35755 0.36869 0.40910 0.41209 0.41393 Eigenvalues --- 0.41631 0.41677 0.41706 0.41752 0.41826 Eigenvalues --- 0.44894 0.44900 0.45040 0.45084 0.45369 Eigenvalues --- 0.45433 0.45541 0.45591 0.46272 0.46317 Eigenvalues --- 0.46355 0.46362 0.46641 0.46667 0.46805 Eigenvalues --- 0.46810 0.49088 0.52442 0.96838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.92613147D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -0.00581 1.00581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00572059 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.63D-11 for atom 47. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56897 -0.00001 -0.00004 -0.00003 -0.00008 2.56889 R2 2.85838 0.00001 -0.00023 -0.00003 -0.00026 2.85813 R3 2.77814 -0.00001 -0.00006 0.00004 -0.00002 2.77812 R4 2.87427 0.00001 0.00063 -0.00000 0.00062 2.87489 R5 2.79240 -0.00004 -0.00016 -0.00005 -0.00022 2.79219 R6 2.56897 -0.00001 -0.00004 -0.00003 -0.00008 2.56889 R7 2.79240 -0.00004 -0.00016 -0.00005 -0.00022 2.79219 R8 2.85838 0.00001 -0.00023 -0.00003 -0.00026 2.85813 R9 2.77814 -0.00001 -0.00006 0.00004 -0.00002 2.77812 R10 2.29930 0.00001 0.00002 0.00000 0.00002 2.29933 R11 2.66100 -0.00002 -0.00011 -0.00001 -0.00012 2.66088 R12 2.66136 0.00001 -0.00006 -0.00004 -0.00010 2.66126 R13 2.63433 -0.00001 -0.00001 0.00001 -0.00000 2.63433 R14 2.04779 -0.00000 0.00005 0.00001 0.00006 2.04785 R15 2.63711 -0.00000 0.00001 0.00001 0.00002 2.63713 R16 2.05390 -0.00000 -0.00001 0.00000 -0.00001 2.05389 R17 2.64041 -0.00000 0.00000 -0.00001 -0.00000 2.64041 R18 2.05379 -0.00000 -0.00002 0.00000 -0.00001 2.05378 R19 2.63074 0.00001 0.00005 0.00000 0.00005 2.63078 R20 2.05402 -0.00000 0.00000 -0.00000 0.00000 2.05403 R21 2.05024 0.00001 0.00009 0.00001 0.00010 2.05034 R22 2.65682 -0.00001 0.00003 -0.00001 0.00002 2.65685 R23 2.65767 -0.00000 0.00012 0.00002 0.00014 2.65781 R24 2.63514 0.00001 0.00003 -0.00000 0.00003 2.63517 R25 2.05143 -0.00001 -0.00011 0.00002 -0.00008 2.05135 R26 2.63789 0.00001 -0.00000 -0.00001 -0.00001 2.63788 R27 2.05352 -0.00000 -0.00002 0.00000 -0.00002 2.05351 R28 2.63982 0.00001 0.00005 0.00001 0.00006 2.63988 R29 2.05352 -0.00000 -0.00000 0.00000 0.00000 2.05352 R30 2.63280 -0.00002 -0.00008 -0.00001 -0.00009 2.63272 R31 2.05359 -0.00001 -0.00002 0.00000 -0.00002 2.05357 R32 2.05177 -0.00002 -0.00011 0.00001 -0.00010 2.05167 R33 2.65767 -0.00000 0.00012 0.00002 0.00014 2.65781 R34 2.65682 -0.00001 0.00003 -0.00001 0.00002 2.65685 R35 2.63280 -0.00002 -0.00008 -0.00001 -0.00009 2.63272 R36 2.05177 -0.00002 -0.00011 0.00001 -0.00010 2.05167 R37 2.63982 0.00001 0.00005 0.00001 0.00006 2.63988 R38 2.05359 -0.00001 -0.00002 0.00000 -0.00002 2.05357 R39 2.63789 0.00001 -0.00000 -0.00001 -0.00001 2.63788 R40 2.05352 -0.00000 -0.00000 0.00000 0.00000 2.05352 R41 2.63514 0.00001 0.00003 -0.00000 0.00003 2.63517 R42 2.05352 -0.00000 -0.00002 0.00000 -0.00002 2.05351 R43 2.05143 -0.00001 -0.00011 0.00002 -0.00008 2.05135 R44 2.66100 -0.00002 -0.00011 -0.00001 -0.00012 2.66088 R45 2.66136 0.00001 -0.00006 -0.00004 -0.00010 2.66126 R46 2.63433 -0.00001 -0.00001 0.00001 -0.00000 2.63433 R47 2.04779 -0.00000 0.00005 0.00001 0.00006 2.04785 R48 2.63711 -0.00000 0.00001 0.00001 0.00002 2.63713 R49 2.05390 -0.00000 -0.00001 0.00000 -0.00001 2.05389 R50 2.64041 -0.00000 0.00000 -0.00001 -0.00000 2.64041 R51 2.05379 -0.00000 -0.00002 0.00000 -0.00001 2.05378 R52 2.63074 0.00001 0.00005 0.00000 0.00005 2.63078 R53 2.05402 -0.00000 0.00000 -0.00000 0.00000 2.05403 R54 2.05024 0.00001 0.00009 0.00001 0.00010 2.05034 A1 1.85918 -0.00000 0.00032 0.00004 0.00035 1.85953 A2 2.28746 0.00003 0.00011 -0.00012 -0.00001 2.28745 A3 2.13324 -0.00002 -0.00032 0.00006 -0.00027 2.13297 A4 1.91529 0.00000 -0.00025 -0.00002 -0.00027 1.91502 A5 2.21695 0.00007 -0.00018 -0.00004 -0.00021 2.21674 A6 2.15092 -0.00007 0.00042 0.00005 0.00047 2.15140 A7 1.91529 0.00000 -0.00025 -0.00002 -0.00027 1.91502 A8 2.15092 -0.00007 0.00042 0.00005 0.00047 2.15140 A9 2.21695 0.00007 -0.00018 -0.00004 -0.00021 2.21674 A10 1.85918 -0.00000 0.00032 0.00004 0.00035 1.85953 A11 2.28746 0.00003 0.00011 -0.00012 -0.00001 2.28745 A12 2.13324 -0.00002 -0.00032 0.00006 -0.00027 2.13297 A13 1.87579 -0.00000 -0.00014 -0.00004 -0.00018 1.87562 A14 2.20370 0.00000 0.00007 0.00002 0.00009 2.20378 A15 2.20370 0.00000 0.00007 0.00002 0.00009 2.20378 A16 2.09970 -0.00006 -0.00037 0.00008 -0.00029 2.09941 A17 2.11925 0.00007 0.00036 -0.00012 0.00024 2.11948 A18 2.06387 -0.00001 0.00003 0.00005 0.00007 2.06395 A19 2.10642 0.00002 0.00011 -0.00003 0.00007 2.10649 A20 2.08463 -0.00001 -0.00004 0.00001 -0.00003 2.08460 A21 2.09213 -0.00001 -0.00007 0.00003 -0.00004 2.09209 A22 2.10156 -0.00001 -0.00009 -0.00001 -0.00010 2.10146 A23 2.08549 -0.00000 0.00000 0.00002 0.00002 2.08551 A24 2.09613 0.00001 0.00008 -0.00001 0.00008 2.09621 A25 2.08563 -0.00001 -0.00004 0.00003 -0.00000 2.08563 A26 2.09915 0.00001 0.00006 -0.00001 0.00004 2.09920 A27 2.09838 0.00000 -0.00002 -0.00002 -0.00004 2.09834 A28 2.09950 0.00001 0.00009 -0.00003 0.00006 2.09957 A29 2.09666 -0.00000 -0.00002 0.00001 -0.00001 2.09665 A30 2.08699 -0.00001 -0.00007 0.00002 -0.00005 2.08694 A31 2.10925 -0.00001 -0.00011 -0.00000 -0.00011 2.10914 A32 2.08464 0.00002 0.00009 -0.00005 0.00004 2.08468 A33 2.08921 -0.00001 0.00002 0.00005 0.00007 2.08927 A34 2.11679 0.00007 0.00065 0.00004 0.00069 2.11749 A35 2.09753 -0.00009 -0.00062 -0.00004 -0.00066 2.09687 A36 2.06886 0.00002 -0.00002 -0.00001 -0.00003 2.06883 A37 2.10542 -0.00002 -0.00005 -0.00000 -0.00006 2.10536 A38 2.08768 -0.00001 -0.00007 0.00001 -0.00006 2.08762 A39 2.09003 0.00003 0.00013 -0.00001 0.00012 2.09015 A40 2.09892 0.00000 0.00003 0.00001 0.00004 2.09896 A41 2.08727 0.00000 -0.00001 -0.00001 -0.00002 2.08725 A42 2.09698 -0.00000 -0.00002 -0.00000 -0.00002 2.09696 A43 2.08824 0.00001 0.00006 -0.00001 0.00006 2.08830 A44 2.09747 -0.00001 -0.00007 0.00000 -0.00007 2.09741 A45 2.09747 -0.00000 0.00000 0.00001 0.00001 2.09748 A46 2.09813 -0.00002 -0.00010 -0.00000 -0.00010 2.09803 A47 2.09691 0.00001 0.00003 -0.00000 0.00002 2.09693 A48 2.08815 0.00001 0.00007 0.00000 0.00008 2.08822 A49 2.10667 0.00001 0.00009 0.00000 0.00009 2.10676 A50 2.08034 -0.00001 -0.00005 -0.00001 -0.00006 2.08027 A51 2.09618 -0.00000 -0.00004 0.00001 -0.00003 2.09615 A52 2.09753 -0.00009 -0.00062 -0.00004 -0.00066 2.09687 A53 2.11679 0.00007 0.00065 0.00004 0.00069 2.11749 A54 2.06886 0.00002 -0.00002 -0.00001 -0.00003 2.06883 A55 2.10667 0.00001 0.00009 0.00000 0.00009 2.10676 A56 2.08034 -0.00001 -0.00005 -0.00001 -0.00006 2.08027 A57 2.09618 -0.00000 -0.00004 0.00001 -0.00003 2.09615 A58 2.09813 -0.00002 -0.00010 -0.00000 -0.00010 2.09803 A59 2.08815 0.00001 0.00007 0.00000 0.00008 2.08822 A60 2.09691 0.00001 0.00003 -0.00000 0.00002 2.09693 A61 2.08824 0.00001 0.00006 -0.00001 0.00006 2.08830 A62 2.09747 -0.00000 0.00000 0.00001 0.00001 2.09748 A63 2.09747 -0.00001 -0.00007 0.00000 -0.00007 2.09741 A64 2.09892 0.00000 0.00003 0.00001 0.00004 2.09896 A65 2.09698 -0.00000 -0.00002 -0.00000 -0.00002 2.09696 A66 2.08727 0.00000 -0.00001 -0.00001 -0.00002 2.08725 A67 2.10542 -0.00002 -0.00005 -0.00000 -0.00006 2.10536 A68 2.08768 -0.00001 -0.00007 0.00001 -0.00006 2.08762 A69 2.09003 0.00003 0.00013 -0.00001 0.00012 2.09015 A70 2.09970 -0.00006 -0.00037 0.00008 -0.00029 2.09941 A71 2.11925 0.00007 0.00036 -0.00012 0.00024 2.11948 A72 2.06387 -0.00001 0.00003 0.00005 0.00007 2.06395 A73 2.10642 0.00002 0.00011 -0.00003 0.00007 2.10649 A74 2.08463 -0.00001 -0.00004 0.00001 -0.00003 2.08460 A75 2.09213 -0.00001 -0.00007 0.00003 -0.00004 2.09209 A76 2.10156 -0.00001 -0.00009 -0.00001 -0.00010 2.10146 A77 2.08549 -0.00000 0.00000 0.00002 0.00002 2.08551 A78 2.09613 0.00001 0.00008 -0.00001 0.00008 2.09621 A79 2.08563 -0.00001 -0.00004 0.00003 -0.00000 2.08563 A80 2.09915 0.00001 0.00006 -0.00001 0.00004 2.09920 A81 2.09838 0.00000 -0.00002 -0.00002 -0.00004 2.09834 A82 2.09950 0.00001 0.00009 -0.00003 0.00006 2.09957 A83 2.09666 -0.00000 -0.00002 0.00001 -0.00001 2.09665 A84 2.08699 -0.00001 -0.00007 0.00002 -0.00005 2.08694 A85 2.10925 -0.00001 -0.00011 -0.00000 -0.00011 2.10914 A86 2.08464 0.00002 0.00009 -0.00005 0.00004 2.08468 A87 2.08921 -0.00001 0.00002 0.00005 0.00007 2.08927 D1 -0.00793 -0.00000 -0.00034 0.00033 -0.00001 -0.00794 D2 3.12648 -0.00003 -0.00123 0.00015 -0.00108 3.12540 D3 3.04560 0.00002 0.00097 0.00001 0.00098 3.04659 D4 -0.10317 -0.00001 0.00008 -0.00017 -0.00009 -0.10326 D5 0.00324 0.00000 0.00014 -0.00014 0.00000 0.00324 D6 -3.13835 0.00000 0.00014 -0.00014 0.00000 -3.13835 D7 -3.05989 -0.00002 -0.00105 0.00016 -0.00089 -3.06078 D8 0.08170 -0.00002 -0.00105 0.00016 -0.00089 0.08081 D9 2.55018 -0.00005 -0.00536 0.00039 -0.00497 2.54521 D10 -0.62096 -0.00003 -0.00469 0.00029 -0.00440 -0.62536 D11 -0.69124 -0.00002 -0.00384 0.00002 -0.00382 -0.69506 D12 2.42081 -0.00001 -0.00317 -0.00008 -0.00325 2.41756 D13 0.01058 0.00001 0.00045 -0.00044 0.00001 0.01059 D14 -3.12416 0.00003 0.00131 -0.00027 0.00104 -3.12312 D15 -3.12416 0.00003 0.00131 -0.00027 0.00104 -3.12312 D16 0.02428 0.00006 0.00216 -0.00010 0.00206 0.02635 D17 -0.90966 0.00005 0.00394 0.00051 0.00445 -0.90521 D18 2.22828 0.00008 0.00499 0.00045 0.00544 2.23373 D19 2.22386 0.00002 0.00293 0.00031 0.00324 2.22709 D20 -0.92139 0.00005 0.00398 0.00025 0.00423 -0.91715 D21 -0.00793 -0.00000 -0.00034 0.00033 -0.00001 -0.00794 D22 3.04560 0.00002 0.00097 0.00001 0.00098 3.04659 D23 3.12648 -0.00003 -0.00123 0.00015 -0.00108 3.12540 D24 -0.10317 -0.00001 0.00008 -0.00017 -0.00009 -0.10326 D25 -0.92139 0.00005 0.00398 0.00025 0.00423 -0.91715 D26 2.22386 0.00002 0.00293 0.00031 0.00324 2.22709 D27 2.22828 0.00008 0.00499 0.00045 0.00544 2.23373 D28 -0.90966 0.00005 0.00394 0.00051 0.00445 -0.90521 D29 0.00324 0.00000 0.00014 -0.00014 0.00000 0.00324 D30 -3.13835 0.00000 0.00014 -0.00014 0.00000 -3.13835 D31 -3.05989 -0.00002 -0.00105 0.00016 -0.00089 -3.06078 D32 0.08170 -0.00002 -0.00105 0.00016 -0.00089 0.08081 D33 2.55018 -0.00005 -0.00536 0.00039 -0.00497 2.54521 D34 -0.62096 -0.00003 -0.00469 0.00029 -0.00440 -0.62536 D35 -0.69124 -0.00002 -0.00384 0.00002 -0.00382 -0.69506 D36 2.42081 -0.00001 -0.00317 -0.00008 -0.00325 2.41756 D37 3.13019 0.00001 0.00075 -0.00017 0.00058 3.13077 D38 -0.00725 0.00001 0.00046 -0.00009 0.00036 -0.00688 D39 0.01722 -0.00000 0.00009 -0.00007 0.00002 0.01724 D40 -3.12022 -0.00001 -0.00020 0.00000 -0.00019 -3.12041 D41 -3.12768 -0.00001 -0.00065 0.00015 -0.00051 -3.12819 D42 -0.00046 -0.00001 -0.00062 0.00021 -0.00041 -0.00088 D43 -0.01505 0.00000 -0.00000 0.00005 0.00005 -0.01500 D44 3.11217 -0.00000 0.00003 0.00011 0.00014 3.11231 D45 -0.00775 -0.00000 -0.00012 0.00004 -0.00008 -0.00782 D46 3.13589 -0.00000 -0.00004 0.00004 -0.00000 3.13589 D47 3.12967 0.00001 0.00017 -0.00003 0.00014 3.12981 D48 -0.00988 0.00001 0.00025 -0.00004 0.00021 -0.00966 D49 -0.00432 0.00000 0.00006 0.00001 0.00007 -0.00425 D50 -3.13909 0.00000 0.00011 -0.00003 0.00008 -3.13900 D51 3.13521 0.00000 -0.00002 0.00002 -0.00000 3.13521 D52 0.00045 0.00000 0.00003 -0.00002 0.00001 0.00046 D53 0.00651 -0.00000 0.00003 -0.00003 -0.00001 0.00650 D54 -3.12662 -0.00000 -0.00017 -0.00002 -0.00020 -3.12682 D55 3.14128 0.00000 -0.00002 0.00000 -0.00002 3.14126 D56 0.00815 -0.00000 -0.00022 0.00002 -0.00021 0.00794 D57 0.00335 -0.00000 -0.00006 0.00000 -0.00005 0.00330 D58 -3.12383 0.00000 -0.00009 -0.00006 -0.00015 -3.12398 D59 3.13653 0.00000 0.00015 -0.00001 0.00014 3.13667 D60 0.00935 0.00000 0.00012 -0.00007 0.00004 0.00939 D61 -3.12233 -0.00004 -0.00184 0.00017 -0.00167 -3.12400 D62 0.00732 -0.00002 -0.00143 0.00009 -0.00134 0.00598 D63 0.01568 -0.00001 -0.00080 0.00011 -0.00069 0.01498 D64 -3.13786 0.00001 -0.00040 0.00004 -0.00036 -3.13822 D65 3.13541 0.00003 0.00170 -0.00019 0.00151 3.13691 D66 -0.00835 0.00002 0.00093 -0.00008 0.00086 -0.00749 D67 -0.00264 0.00001 0.00068 -0.00014 0.00054 -0.00210 D68 3.13680 -0.00001 -0.00009 -0.00002 -0.00011 3.13668 D69 -0.01741 0.00001 0.00027 -0.00001 0.00026 -0.01715 D70 3.12986 0.00001 0.00013 -0.00001 0.00012 3.12998 D71 3.13614 -0.00001 -0.00013 0.00006 -0.00007 3.13607 D72 0.00023 -0.00001 -0.00027 0.00006 -0.00021 0.00002 D73 0.00581 0.00000 0.00040 -0.00006 0.00034 0.00615 D74 -3.13310 -0.00000 0.00017 0.00001 0.00018 -3.13293 D75 -3.14149 0.00001 0.00054 -0.00006 0.00048 -3.14101 D76 0.00278 0.00000 0.00031 0.00001 0.00032 0.00310 D77 0.00720 -0.00001 -0.00053 0.00004 -0.00049 0.00670 D78 -3.13642 -0.00000 -0.00041 0.00003 -0.00038 -3.13680 D79 -3.13708 -0.00001 -0.00029 -0.00004 -0.00033 -3.13741 D80 0.00249 0.00000 -0.00017 -0.00004 -0.00021 0.00228 D81 -0.00875 0.00001 -0.00002 0.00007 0.00005 -0.00870 D82 3.13502 0.00002 0.00076 -0.00005 0.00070 3.13573 D83 3.13486 -0.00000 -0.00014 0.00007 -0.00007 3.13479 D84 -0.00455 0.00001 0.00063 -0.00004 0.00059 -0.00396 D85 3.13541 0.00003 0.00170 -0.00019 0.00151 3.13691 D86 -0.00835 0.00002 0.00093 -0.00008 0.00086 -0.00749 D87 -0.00264 0.00001 0.00068 -0.00014 0.00054 -0.00210 D88 3.13680 -0.00001 -0.00009 -0.00002 -0.00011 3.13668 D89 -3.12233 -0.00004 -0.00184 0.00017 -0.00167 -3.12400 D90 0.00732 -0.00002 -0.00143 0.00009 -0.00134 0.00598 D91 0.01568 -0.00001 -0.00080 0.00011 -0.00069 0.01498 D92 -3.13786 0.00001 -0.00040 0.00004 -0.00036 -3.13822 D93 -0.00875 0.00001 -0.00002 0.00007 0.00005 -0.00870 D94 3.13486 -0.00000 -0.00014 0.00007 -0.00007 3.13479 D95 3.13502 0.00002 0.00076 -0.00005 0.00070 3.13573 D96 -0.00455 0.00001 0.00063 -0.00004 0.00059 -0.00396 D97 0.00720 -0.00001 -0.00053 0.00004 -0.00049 0.00670 D98 -3.13708 -0.00001 -0.00029 -0.00004 -0.00033 -3.13741 D99 -3.13642 -0.00000 -0.00041 0.00003 -0.00038 -3.13680 D100 0.00249 0.00000 -0.00017 -0.00004 -0.00021 0.00228 D101 0.00581 0.00000 0.00040 -0.00006 0.00034 0.00615 D102 -3.14149 0.00001 0.00054 -0.00006 0.00048 -3.14101 D103 -3.13310 -0.00000 0.00017 0.00001 0.00018 -3.13293 D104 0.00278 0.00000 0.00031 0.00001 0.00032 0.00310 D105 -0.01741 0.00001 0.00027 -0.00001 0.00026 -0.01715 D106 3.13614 -0.00001 -0.00013 0.00006 -0.00007 3.13607 D107 3.12986 0.00001 0.00013 -0.00001 0.00012 3.12998 D108 0.00023 -0.00001 -0.00027 0.00006 -0.00021 0.00002 D109 3.13019 0.00001 0.00075 -0.00017 0.00058 3.13077 D110 -0.00725 0.00001 0.00046 -0.00009 0.00036 -0.00688 D111 0.01722 -0.00000 0.00009 -0.00007 0.00002 0.01724 D112 -3.12022 -0.00001 -0.00020 0.00000 -0.00019 -3.12041 D113 -3.12768 -0.00001 -0.00065 0.00015 -0.00051 -3.12819 D114 -0.00046 -0.00001 -0.00062 0.00021 -0.00041 -0.00088 D115 -0.01505 0.00000 -0.00000 0.00005 0.00005 -0.01500 D116 3.11217 -0.00000 0.00003 0.00011 0.00014 3.11231 D117 -0.00775 -0.00000 -0.00012 0.00004 -0.00008 -0.00782 D118 3.13589 -0.00000 -0.00004 0.00004 -0.00000 3.13589 D119 3.12967 0.00001 0.00017 -0.00003 0.00014 3.12981 D120 -0.00988 0.00001 0.00025 -0.00004 0.00021 -0.00966 D121 -0.00432 0.00000 0.00006 0.00001 0.00007 -0.00425 D122 -3.13909 0.00000 0.00011 -0.00003 0.00008 -3.13900 D123 3.13521 0.00000 -0.00002 0.00002 -0.00000 3.13521 D124 0.00045 0.00000 0.00003 -0.00002 0.00001 0.00046 D125 0.00651 -0.00000 0.00003 -0.00003 -0.00001 0.00650 D126 -3.12662 -0.00000 -0.00017 -0.00002 -0.00020 -3.12682 D127 3.14128 0.00000 -0.00002 0.00000 -0.00002 3.14126 D128 0.00815 -0.00000 -0.00022 0.00002 -0.00021 0.00794 D129 0.00335 -0.00000 -0.00006 0.00000 -0.00005 0.00330 D130 -3.12383 0.00000 -0.00009 -0.00006 -0.00015 -3.12398 D131 3.13653 0.00000 0.00015 -0.00001 0.00014 3.13667 D132 0.00935 0.00000 0.00012 -0.00007 0.00004 0.00939 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.021021 0.001800 NO RMS Displacement 0.005722 0.001200 NO Predicted change in Energy=-1.963247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000008 -0.001370 0.000629 2 6 0 -0.000437 -0.000989 1.360028 3 6 0 1.431476 0.000981 1.873897 4 6 0 2.295462 0.015341 0.824475 5 6 0 1.449935 0.011872 -0.429555 6 8 0 1.860911 0.018518 -1.574780 7 6 0 3.760619 0.128028 0.781374 8 6 0 4.496216 -0.550567 -0.209124 9 6 0 5.884651 -0.439393 -0.265719 10 6 0 6.567646 0.355866 0.655436 11 6 0 5.848798 1.046218 1.634702 12 6 0 4.462398 0.936057 1.696713 13 1 0 3.912262 1.489238 2.450736 14 1 0 6.369088 1.679389 2.348732 15 1 0 7.649921 0.442936 0.607882 16 1 0 6.433454 -0.975969 -1.035258 17 1 0 3.973707 -1.161817 -0.935559 18 6 0 1.777117 -0.020992 3.310295 19 6 0 1.230892 0.913180 4.207867 20 6 0 1.583277 0.892242 5.556916 21 6 0 2.470020 -0.072806 6.037465 22 6 0 3.009544 -1.014616 5.158027 23 6 0 2.671110 -0.986542 3.806876 24 1 0 3.095690 -1.715973 3.123939 25 1 0 3.697153 -1.772212 5.524303 26 1 0 2.737378 -0.092770 7.090549 27 1 0 1.159216 1.629041 6.233783 28 1 0 0.536610 1.664125 3.843968 29 6 0 -1.180584 0.007490 2.249057 30 6 0 -2.189891 0.971175 2.073813 31 6 0 -3.310296 0.986604 2.901696 32 6 0 -3.449564 0.033817 3.913777 33 6 0 -2.456047 -0.929503 4.096789 34 6 0 -1.326238 -0.937871 3.279471 35 1 0 -0.556225 -1.687591 3.432343 36 1 0 -2.556390 -1.674783 4.881224 37 1 0 -4.325563 0.043939 4.556729 38 1 0 -4.076693 1.742926 2.754972 39 1 0 -2.086062 1.709151 1.284287 40 6 0 -1.103023 -0.108201 -0.965368 41 6 0 -1.043505 0.583252 -2.190534 42 6 0 -2.078745 0.477789 -3.118148 43 6 0 -3.188655 -0.324374 -2.849666 44 6 0 -3.253915 -1.027405 -1.643939 45 6 0 -2.223685 -0.923004 -0.713449 46 1 0 -2.276455 -1.485934 0.212582 47 1 0 -4.107148 -1.665961 -1.430193 48 1 0 -3.993429 -0.406957 -3.575393 49 1 0 -2.015020 1.024269 -4.055477 50 1 0 -0.180591 1.200006 -2.412668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359399 0.000000 3 C 2.357592 1.521329 0.000000 4 C 2.438875 2.357592 1.359399 0.000000 5 C 1.512455 2.303552 2.303552 1.512455 0.000000 6 O 2.438292 3.475355 3.475355 2.438292 1.216752 7 C 3.842981 3.807497 2.575783 1.470116 2.611342 8 C 4.534479 4.794181 3.746441 2.496377 3.105602 9 C 5.906931 6.121235 4.960107 3.778569 4.460627 10 C 6.609861 6.615400 5.290637 4.289066 5.242758 11 C 6.162465 5.948583 4.545599 3.787528 4.968001 12 C 4.865018 4.572561 3.176831 2.510803 3.801325 13 H 4.850842 4.326619 2.949907 2.726011 4.067154 14 H 6.993119 6.661235 5.236653 4.656913 5.890463 15 H 7.686828 7.700050 6.361381 5.375870 6.300946 16 H 6.588788 6.934186 5.868338 4.643735 5.116460 17 H 4.244216 4.734033 3.963342 2.701837 2.828960 18 C 3.756646 2.638871 1.477562 2.539548 3.754279 19 C 4.477983 3.234512 2.513912 3.658793 4.729273 20 C 5.846162 4.573826 3.792363 4.865405 6.052328 21 C 6.522994 5.290249 4.291773 5.216657 6.547526 22 C 6.056627 4.950982 3.782492 4.511141 5.891276 23 C 4.753195 3.754403 2.499660 3.168532 4.520559 24 H 4.719977 3.954562 2.698175 2.987532 4.280337 25 H 6.878644 5.843851 4.647900 5.220007 6.609189 26 H 7.600560 6.351608 5.378441 6.282569 7.630231 27 H 6.546313 5.268328 4.661899 5.758098 6.862931 28 H 4.222922 3.038254 2.729105 3.863858 4.671949 29 C 2.539548 1.477562 2.638871 3.756646 3.754279 30 C 3.168532 2.499660 3.754403 4.753195 4.520559 31 C 4.511141 3.782492 4.950982 6.056627 5.891276 32 C 5.216657 4.291773 5.290249 6.522994 6.547526 33 C 4.865405 3.792363 4.573826 5.846162 6.052328 34 C 3.658793 2.513912 3.234512 4.477983 4.729273 35 H 3.863858 2.729105 3.038254 4.222922 4.671949 36 H 5.758098 4.661899 5.268328 6.546313 6.862931 37 H 6.282569 5.378441 6.351608 7.600560 7.630231 38 H 5.220007 4.647900 5.843851 6.878644 6.609189 39 H 2.987532 2.698175 3.954562 4.719977 4.280337 40 C 1.470116 2.575783 3.807497 3.842981 2.611342 41 C 2.496377 3.746441 4.794181 4.534479 3.105602 42 C 3.778569 4.960107 6.121235 5.906931 4.460627 43 C 4.289066 5.290637 6.615400 6.609861 5.242758 44 C 3.787528 4.545599 5.948583 6.162465 4.968001 45 C 2.510803 3.176831 4.572561 4.865018 3.801325 46 H 2.726011 2.949907 4.326619 4.850842 4.067154 47 H 4.656913 5.236653 6.661235 6.993119 5.890463 48 H 5.375870 6.361381 7.700050 7.686828 6.300946 49 H 4.643735 5.868338 6.934186 6.588788 5.116460 50 H 2.701837 3.963342 4.734033 4.244216 2.828960 6 7 8 9 10 6 O 0.000000 7 C 3.028588 0.000000 8 C 3.022203 1.408077 0.000000 9 C 4.256032 2.435135 1.394028 0.000000 10 C 5.219294 2.819073 2.420725 1.395510 0.000000 11 C 5.221129 2.435515 2.789067 2.412453 1.397244 12 C 4.279285 1.408279 2.417315 2.786720 2.419287 13 H 4.751403 2.159318 3.402449 3.871571 3.399808 14 H 6.202910 3.415763 3.875949 3.399893 2.158330 15 H 6.201353 3.905884 3.405936 2.158208 1.086812 16 H 4.710439 3.415114 2.148570 1.086870 2.156441 17 H 2.503138 2.158001 1.083674 2.149951 3.400463 18 C 4.885953 3.217441 4.478868 5.462121 5.489942 19 C 5.885265 4.330916 5.684603 6.595445 6.435162 20 C 7.190380 5.303833 6.619225 7.360581 7.011144 21 C 7.637122 5.415947 6.584346 7.178038 6.777945 22 C 6.907778 4.585285 5.588546 6.165561 5.900138 23 C 5.534328 3.403375 4.432758 5.216536 5.188124 24 H 5.158595 3.054518 3.798547 4.571405 4.737141 25 H 7.548210 5.109826 5.916343 6.331344 6.039397 26 H 8.710253 6.395425 7.522521 8.008755 7.502194 27 H 8.003737 6.224877 7.576101 8.297691 7.873375 28 H 5.815894 4.704606 6.083659 7.065116 6.946343 29 C 4.885953 5.155978 6.211291 7.512745 7.918084 30 C 5.534328 6.147347 7.227139 8.524163 8.892967 31 C 6.907778 7.431740 8.542934 9.829193 10.149741 32 C 7.637122 7.861779 8.970799 10.238148 10.538738 33 C 7.190380 7.124415 8.186479 9.425440 9.742798 34 C 5.885265 5.766519 6.798623 8.050700 8.418594 35 H 5.815894 5.381380 6.330898 7.531172 7.914321 36 H 8.003737 7.743611 8.770106 9.963352 10.258112 37 H 8.710253 8.924501 10.044431 11.302128 11.574947 38 H 7.548210 8.241751 9.356322 10.635576 10.937731 39 H 5.158595 6.077545 7.117794 8.399466 8.781429 40 C 3.028588 5.173194 5.667370 7.030419 7.853760 41 C 3.022203 5.667370 5.991664 7.262924 8.129014 42 C 4.256032 7.030419 7.262924 8.508423 9.434771 43 C 5.219294 7.853760 8.129014 9.434771 10.389123 44 C 5.221129 7.511383 7.896240 9.260596 10.181534 45 C 4.279285 6.257082 6.749084 8.135076 8.988708 46 H 4.751403 6.274923 6.849950 8.241824 9.044693 47 H 6.202910 8.367268 8.760878 10.133928 11.062950 48 H 6.201353 8.910269 9.133809 10.417843 11.402549 49 H 4.710439 7.586593 7.724684 8.883095 9.813339 50 H 2.503138 5.184996 5.458264 6.639592 7.460868 11 12 13 14 15 11 C 0.000000 12 C 1.392151 0.000000 13 H 2.147638 1.084993 0.000000 14 H 1.086943 2.147821 2.466284 0.000000 15 H 2.159248 3.404265 4.296621 2.489961 0.000000 16 H 3.399963 3.873573 4.958407 4.301913 2.488572 17 H 3.872677 3.401287 4.301030 4.959523 4.297906 18 C 4.530467 3.275717 2.752903 4.990199 6.481364 19 C 5.288093 4.092560 3.257161 5.517654 7.374615 20 C 5.796735 4.815852 3.927968 5.815155 7.842129 21 C 5.661509 4.881548 4.169493 5.646208 7.521818 22 C 4.972144 4.230438 3.796526 5.141627 6.660433 23 C 4.352948 3.370147 3.083676 4.786273 6.088147 24 H 4.174582 3.307285 3.375407 4.779599 5.633157 25 H 5.263281 4.750871 4.486663 5.397874 6.685990 26 H 6.383142 5.755663 5.040930 6.230144 8.151382 27 H 6.594194 5.654754 4.680839 6.499147 8.671035 28 H 5.786364 4.533498 3.656051 6.021110 7.909662 29 C 7.132222 5.745482 5.307855 7.733222 8.992267 30 C 8.051023 6.663062 6.135694 8.592629 9.962424 31 C 9.246503 7.865705 7.254057 9.719886 11.210865 32 C 9.626976 8.266109 7.645601 10.077856 11.588567 33 C 8.884582 7.556822 7.008220 9.367231 10.778991 34 C 7.623845 6.286894 5.832627 8.181342 9.466543 35 H 7.192326 5.923050 5.569845 7.776293 8.936306 36 H 9.412276 8.137628 7.600116 9.865502 11.265654 37 H 10.632988 9.284602 8.624723 11.041988 12.616053 38 H 10.012781 8.642166 7.998770 10.453870 11.992224 39 H 7.970212 6.606823 6.114643 8.521941 9.841249 40 C 7.511383 6.257082 6.274923 8.367268 8.910269 41 C 7.896240 6.749084 6.849950 8.760878 9.133809 42 C 9.260596 8.135076 8.241824 10.133928 10.417843 43 C 10.181534 8.988708 9.044693 11.062950 11.402549 44 C 9.894887 8.634619 8.628670 10.764309 11.230594 45 C 8.634619 7.346340 7.313059 9.486051 10.054840 46 H 8.628670 7.313059 7.222270 9.451339 10.119769 47 H 10.764309 9.486051 9.451339 11.628548 12.117337 48 H 11.230594 10.054840 10.119769 12.117337 12.401198 49 H 9.706609 8.663280 8.813607 10.570541 10.746904 50 H 7.263497 6.205968 6.363002 8.111660 8.426968 16 17 18 19 20 16 H 0.000000 17 H 2.468772 0.000000 18 C 6.440285 4.914648 0.000000 19 C 7.624033 6.187364 1.405943 0.000000 20 C 8.394711 7.217032 2.432874 1.394470 0.000000 21 C 8.157691 7.215961 2.814295 2.419718 1.395907 22 C 7.076823 6.171148 2.433162 2.789767 2.414426 23 C 6.132015 4.921196 1.406450 2.417429 2.788521 24 H 5.383975 4.190170 2.155533 3.400708 3.874217 25 H 7.151866 6.494527 3.413963 3.876438 3.401301 26 H 8.970494 8.190836 3.900971 3.404598 2.157366 27 H 9.351075 8.192051 3.413384 2.149867 1.086669 28 H 8.096278 6.530197 2.159465 1.085527 2.150699 29 C 8.350298 6.170556 3.142456 3.236113 4.400414 30 C 9.371220 7.183030 4.272053 4.032284 5.135663 31 C 10.690741 8.508639 5.202305 4.725872 5.568316 32 C 11.098948 8.947097 5.261691 4.771419 5.363421 33 C 10.264662 8.168245 4.400414 4.123268 4.665497 34 C 8.878691 6.775400 3.236113 3.290475 4.123268 35 H 8.325952 6.314688 2.870007 3.249498 3.968226 36 H 10.784730 8.760152 4.897156 4.636213 4.917623 37 H 12.168277 10.024817 6.229007 5.634845 6.052634 38 H 11.498757 9.320220 6.138965 5.565056 6.372583 39 H 9.228884 7.063355 4.692788 4.492558 5.690936 40 C 7.586593 5.184996 5.155978 5.766519 7.124415 41 C 7.724684 5.458264 6.211291 6.798623 8.186479 42 C 8.883095 6.639592 7.512745 8.050700 9.425440 43 C 9.813339 7.460868 7.918084 8.418594 9.742798 44 C 9.706609 7.263497 7.132222 7.623845 8.884582 45 C 8.663280 6.205968 5.745482 6.286894 7.556822 46 H 8.813607 6.363002 5.307855 5.832627 7.008220 47 H 10.570541 8.111660 7.733222 8.181342 9.367231 48 H 10.746904 8.426968 8.992267 9.466543 10.778991 49 H 9.192355 7.097726 8.350298 8.878691 10.264662 50 H 7.097726 5.001825 6.170556 6.775400 8.168245 21 22 23 24 25 21 C 0.000000 22 C 1.396963 0.000000 23 C 2.418859 1.393174 0.000000 24 H 3.402954 2.153331 1.085699 0.000000 25 H 2.158048 1.086700 2.149325 2.475211 0.000000 26 H 1.086676 2.158360 3.403782 4.300834 2.488940 27 H 2.157088 3.401453 3.875174 4.960865 4.302674 28 H 3.400946 3.875281 3.403454 4.300279 4.961952 29 C 5.261691 5.202305 4.272053 4.692788 6.138965 30 C 6.206062 6.363165 5.519555 6.021702 7.354545 31 C 6.660889 7.002591 6.363165 6.956290 7.974551 32 C 6.289904 6.660889 6.206062 6.820994 7.545269 33 C 5.363421 5.568316 5.135663 5.690936 6.372583 34 C 4.771419 4.725872 4.032284 4.492558 5.565056 35 H 4.307245 4.018158 3.323769 3.665024 4.740747 36 H 5.400743 5.611779 5.380953 5.919101 6.287276 37 H 6.956016 7.435448 7.111793 7.760488 8.282425 38 H 7.545269 7.974551 7.354545 7.971399 8.969842 39 H 6.820994 6.956290 6.021702 6.478144 7.971399 40 C 7.861779 7.431740 6.147347 6.077545 8.241751 41 C 8.970799 8.542934 7.227139 7.117794 9.356322 42 C 10.238148 9.829193 8.524163 8.399466 10.635576 43 C 10.538738 10.149741 8.892967 8.781429 10.937731 44 C 9.626976 9.246503 8.051023 7.970212 10.012781 45 C 8.266109 7.865705 6.663062 6.606823 8.642166 46 H 7.645601 7.254057 6.135694 6.114643 7.998770 47 H 10.077856 9.719886 8.592629 8.521941 10.453870 48 H 11.588567 11.210865 9.962424 9.841249 11.992224 49 H 11.098948 10.690741 9.371220 9.228884 11.498757 50 H 8.947097 8.508639 7.183030 7.063355 9.320220 26 27 28 29 30 26 H 0.000000 27 H 2.487826 0.000000 28 H 4.297714 2.469834 0.000000 29 C 6.229007 4.897156 2.870007 0.000000 30 C 7.111793 5.380953 3.323769 1.406450 0.000000 31 C 7.435448 5.611779 4.018158 2.433162 1.393174 32 C 6.956016 5.400743 4.307245 2.814295 2.418859 33 C 6.052634 4.917623 3.968226 2.432874 2.788521 34 C 5.634845 4.636213 3.249498 1.405943 2.417429 35 H 5.174336 4.668068 3.549327 2.159465 3.403454 36 H 5.950450 5.152708 4.668068 3.413384 3.875174 37 H 7.504936 5.950450 5.174336 3.900971 3.403782 38 H 8.282425 6.287276 4.740747 3.413963 2.149325 39 H 7.760488 5.919101 3.665024 2.155533 1.085699 40 C 8.924501 7.743611 5.381380 3.217441 3.403375 41 C 10.044431 8.770106 6.330898 4.478868 4.432758 42 C 11.302128 9.963352 7.531172 5.462121 5.216536 43 C 11.574947 10.258112 7.914321 5.489942 5.188124 44 C 10.632988 9.412276 7.192326 4.530467 4.352948 45 C 9.284602 8.137628 5.923050 3.275717 3.370147 46 H 8.624723 7.600116 5.569845 2.752903 3.083676 47 H 11.041988 9.865502 7.776293 4.990199 4.786273 48 H 12.616053 11.265654 8.936306 6.481364 6.088147 49 H 12.168277 10.784730 8.325952 6.440285 6.132015 50 H 10.024817 8.760152 6.314688 4.914648 4.921196 31 32 33 34 35 31 C 0.000000 32 C 1.396963 0.000000 33 C 2.414426 1.395907 0.000000 34 C 2.789767 2.419718 1.394470 0.000000 35 H 3.875281 3.400946 2.150699 1.085527 0.000000 36 H 3.401453 2.157088 1.086669 2.149867 2.469834 37 H 2.158360 1.086676 2.157366 3.404598 4.297714 38 H 1.086700 2.158048 3.401301 3.876438 4.961952 39 H 2.153331 3.402954 3.874217 3.400708 4.300279 40 C 4.585285 5.415947 5.303833 4.330916 4.704606 41 C 5.588546 6.584346 6.619225 5.684603 6.083659 42 C 6.165561 7.178038 7.360581 6.595445 7.065116 43 C 5.900138 6.777945 7.011144 6.435162 6.946343 44 C 4.972144 5.661509 5.796735 5.288093 5.786364 45 C 4.230438 4.881548 4.815852 4.092560 4.533498 46 H 3.796526 4.169493 3.927968 3.257161 3.656051 47 H 5.141627 5.646208 5.815155 5.517654 6.021110 48 H 6.660433 7.521818 7.842129 7.374615 7.909662 49 H 7.076823 8.157691 8.394711 7.624033 8.096278 50 H 6.171148 7.215961 7.217032 6.187364 6.530197 36 37 38 39 40 36 H 0.000000 37 H 2.487826 0.000000 38 H 4.302674 2.488940 0.000000 39 H 4.960865 4.300834 2.475211 0.000000 40 C 6.224877 6.395425 5.109826 3.054518 0.000000 41 C 7.576101 7.522521 5.916343 3.798547 1.408077 42 C 8.297691 8.008755 6.331344 4.571405 2.435135 43 C 7.873375 7.502194 6.039397 4.737141 2.819073 44 C 6.594194 6.383142 5.263281 4.174582 2.435515 45 C 5.654754 5.755663 4.750871 3.307285 1.408279 46 H 4.680839 5.040930 4.486663 3.375407 2.159318 47 H 6.499147 6.230144 5.397874 4.779599 3.415763 48 H 8.671035 8.151382 6.685990 5.633157 3.905884 49 H 9.351075 8.970494 7.151866 5.383975 3.415114 50 H 8.192051 8.190836 6.494527 4.190170 2.158001 41 42 43 44 45 41 C 0.000000 42 C 1.394028 0.000000 43 C 2.420725 1.395510 0.000000 44 C 2.789067 2.412453 1.397244 0.000000 45 C 2.417315 2.786720 2.419287 1.392151 0.000000 46 H 3.402449 3.871571 3.399808 2.147638 1.084993 47 H 3.875949 3.399893 2.158330 1.086943 2.147821 48 H 3.405936 2.158208 1.086812 2.159248 3.404265 49 H 2.148570 1.086870 2.156441 3.399963 3.873573 50 H 1.083674 2.149951 3.400463 3.872677 3.401287 46 47 48 49 50 46 H 0.000000 47 H 2.466284 0.000000 48 H 4.296621 2.489961 0.000000 49 H 4.958407 4.301913 2.488572 0.000000 50 H 4.301030 4.959523 4.297906 2.468772 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468460 -1.125866 1.037056 2 6 0 0.296115 -0.700661 -0.242579 3 6 0 -0.296115 0.700661 -0.242579 4 6 0 -0.468460 1.125866 1.037056 5 6 0 0.000000 -0.000000 1.931758 6 8 0 0.000000 -0.000000 3.148510 7 6 0 -0.900215 2.424891 1.573117 8 6 0 -1.670581 2.486799 2.750141 9 6 0 -2.073685 3.714585 3.272981 10 6 0 -1.710884 4.904727 2.641012 11 6 0 -0.934451 4.858395 1.480281 12 6 0 -0.531854 3.634461 0.953037 13 1 0 0.084648 3.610143 0.060544 14 1 0 -0.634455 5.779555 0.987420 15 1 0 -2.024286 5.860861 3.051801 16 1 0 -2.672435 3.739377 4.179718 17 1 0 -1.947999 1.568395 3.254048 18 6 0 -0.626615 1.440872 -1.477912 19 6 0 0.320930 1.613633 -2.502113 20 6 0 0.000000 2.332748 -3.652949 21 6 0 -1.276937 2.874049 -3.811009 22 6 0 -2.231344 2.698179 -2.806180 23 6 0 -1.908729 1.993270 -1.648615 24 1 0 -2.650168 1.862309 -0.866401 25 1 0 -3.229246 3.112312 -2.922813 26 1 0 -1.527941 3.427304 -4.711992 27 1 0 0.748802 2.465136 -4.429234 28 1 0 1.314870 1.191868 -2.390009 29 6 0 0.626615 -1.440872 -1.477912 30 6 0 1.908729 -1.993270 -1.648615 31 6 0 2.231344 -2.698179 -2.806180 32 6 0 1.276937 -2.874049 -3.811009 33 6 0 -0.000000 -2.332748 -3.652949 34 6 0 -0.320930 -1.613633 -2.502113 35 1 0 -1.314870 -1.191868 -2.390009 36 1 0 -0.748802 -2.465136 -4.429234 37 1 0 1.527941 -3.427304 -4.711992 38 1 0 3.229246 -3.112312 -2.922813 39 1 0 2.650168 -1.862309 -0.866401 40 6 0 0.900215 -2.424891 1.573117 41 6 0 1.670581 -2.486799 2.750141 42 6 0 2.073685 -3.714585 3.272981 43 6 0 1.710884 -4.904727 2.641012 44 6 0 0.934451 -4.858395 1.480281 45 6 0 0.531854 -3.634461 0.953037 46 1 0 -0.084648 -3.610143 0.060544 47 1 0 0.634455 -5.779555 0.987420 48 1 0 2.024286 -5.860861 3.051801 49 1 0 2.672435 -3.739377 4.179718 50 1 0 1.947999 -1.568395 3.254048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2043171 0.1356763 0.0867313 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.9283976857 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001210 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) 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) = -1192.33855918 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005431 0.000006681 -0.000005837 2 6 -0.000002481 -0.000012722 0.000011709 3 6 -0.000005577 0.000012592 0.000010745 4 6 -0.000000456 -0.000006601 -0.000008027 5 6 -0.000002889 -0.000000047 0.000008050 6 8 0.000000421 0.000000007 -0.000001173 7 6 0.000008910 -0.000003426 -0.000008144 8 6 -0.000000840 0.000002370 -0.000003151 9 6 0.000000147 0.000000302 0.000001456 10 6 -0.000003036 -0.000000709 -0.000000856 11 6 0.000001502 0.000000948 0.000002328 12 6 0.000001709 0.000005666 0.000006771 13 1 0.000004275 -0.000001609 -0.000004780 14 1 0.000000941 -0.000000341 -0.000001513 15 1 0.000001036 -0.000000711 -0.000000847 16 1 0.000001115 0.000000110 0.000001187 17 1 -0.000000414 0.000000351 0.000002117 18 6 -0.000009656 -0.000009571 -0.000004326 19 6 0.000002097 0.000001867 -0.000005949 20 6 0.000003471 0.000000819 0.000002552 21 6 -0.000004913 -0.000000658 0.000003956 22 6 0.000000199 -0.000000620 -0.000005670 23 6 0.000006203 0.000000217 0.000008876 24 1 -0.000001552 -0.000000946 -0.000000199 25 1 -0.000000783 -0.000000994 0.000000245 26 1 0.000001665 0.000000896 -0.000000916 27 1 -0.000001144 -0.000000227 0.000000012 28 1 -0.000000207 -0.000001162 0.000001926 29 6 0.000010168 0.000009579 0.000002899 30 6 -0.000010430 -0.000000285 0.000002904 31 6 0.000003449 0.000000679 -0.000004496 32 6 0.000001274 0.000000600 0.000006183 33 6 -0.000004299 -0.000000832 -0.000000246 34 6 0.000002171 -0.000001798 -0.000005944 35 1 -0.000001069 0.000001142 0.000001630 36 1 0.000000875 0.000000223 0.000000739 37 1 -0.000000699 -0.000000881 -0.000001775 38 1 0.000000445 0.000000988 0.000000698 39 1 0.000001321 0.000000942 0.000000844 40 6 -0.000001712 0.000003542 -0.000011915 41 6 0.000002661 -0.000002341 -0.000001922 42 6 -0.000001038 -0.000000317 0.000001028 43 6 0.000002885 0.000000706 0.000001276 44 6 -0.000002636 -0.000000967 0.000000832 45 6 -0.000005603 -0.000005729 0.000004081 46 1 -0.000000267 0.000001674 -0.000006390 47 1 0.000000234 0.000000360 -0.000001763 48 1 -0.000000264 0.000000723 -0.000001305 49 1 -0.000001615 -0.000000118 0.000000206 50 1 -0.000001026 -0.000000374 0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012722 RMS 0.000004091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016414 RMS 0.000003475 Search for a local minimum. Step number 7 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.79D-06 DEPred=-1.96D-06 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4090D-02 5.4946D-02 Trust test= 9.11D-01 RLast= 1.83D-02 DXMaxT set to 5.49D-02 ITU= 1 -1 1 -1 1 -1 0 Eigenvalues --- 0.00599 0.00701 0.01058 0.01061 0.01161 Eigenvalues --- 0.01250 0.01393 0.01483 0.01490 0.01718 Eigenvalues --- 0.01730 0.01732 0.01878 0.01901 0.01991 Eigenvalues --- 0.02003 0.02026 0.02046 0.02068 0.02075 Eigenvalues --- 0.02080 0.02086 0.02088 0.02095 0.02114 Eigenvalues --- 0.02122 0.02129 0.02130 0.02130 0.02135 Eigenvalues --- 0.02136 0.02136 0.02137 0.02146 0.02149 Eigenvalues --- 0.02149 0.02151 0.02153 0.02156 0.02157 Eigenvalues --- 0.02158 0.02158 0.02163 0.02164 0.02235 Eigenvalues --- 0.02338 0.02710 0.15795 0.15995 0.15998 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 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16011 0.16059 0.21528 0.21932 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22010 Eigenvalues --- 0.22819 0.23465 0.23470 0.23501 0.23980 Eigenvalues --- 0.24684 0.24858 0.24989 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25118 0.26674 0.29922 Eigenvalues --- 0.30475 0.30664 0.33152 0.34835 0.35105 Eigenvalues --- 0.35168 0.35169 0.35176 0.35176 0.35183 Eigenvalues --- 0.35183 0.35194 0.35195 0.35199 0.35199 Eigenvalues --- 0.35200 0.35200 0.35307 0.35308 0.35327 Eigenvalues --- 0.35384 0.35405 0.35546 0.35558 0.35723 Eigenvalues --- 0.36063 0.37928 0.41145 0.41209 0.41393 Eigenvalues --- 0.41566 0.41677 0.41752 0.41907 0.42206 Eigenvalues --- 0.44900 0.44913 0.45084 0.45186 0.45431 Eigenvalues --- 0.45433 0.45541 0.45634 0.46248 0.46317 Eigenvalues --- 0.46355 0.46406 0.46626 0.46667 0.46799 Eigenvalues --- 0.46810 0.49088 0.54867 0.96843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.69329852D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 26 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00047 0.00000 0.24237 0.00000 0.00000 En-DIIS coefs: 0.00000 0.75715 Iteration 1 RMS(Cart)= 0.00564477 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.34D-11 for atom 49. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56889 0.00002 0.00007 0.00000 0.00007 2.56896 R2 2.85813 -0.00000 0.00023 0.00000 0.00023 2.85836 R3 2.77812 0.00002 0.00002 0.00000 0.00002 2.77814 R4 2.87489 0.00000 -0.00061 0.00000 -0.00061 2.87428 R5 2.79219 -0.00000 0.00020 0.00000 0.00020 2.79239 R6 2.56889 0.00002 0.00007 0.00000 0.00007 2.56896 R7 2.79219 -0.00000 0.00020 0.00000 0.00020 2.79239 R8 2.85813 -0.00000 0.00023 0.00000 0.00023 2.85836 R9 2.77812 0.00002 0.00002 0.00000 0.00002 2.77814 R10 2.29933 0.00000 -0.00002 0.00000 -0.00002 2.29930 R11 2.66088 -0.00000 0.00011 0.00000 0.00011 2.66099 R12 2.66126 0.00001 0.00008 0.00000 0.00008 2.66134 R13 2.63433 0.00000 0.00001 0.00000 0.00001 2.63434 R14 2.04785 -0.00000 -0.00005 0.00000 -0.00005 2.04780 R15 2.63713 -0.00000 -0.00001 0.00000 -0.00001 2.63712 R16 2.05389 -0.00000 0.00001 0.00000 0.00001 2.05390 R17 2.64041 -0.00000 0.00000 0.00000 0.00000 2.64041 R18 2.05378 0.00000 0.00001 0.00000 0.00001 2.05379 R19 2.63078 0.00000 -0.00005 0.00000 -0.00005 2.63074 R20 2.05403 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R21 2.05034 -0.00001 -0.00009 0.00000 -0.00009 2.05025 R22 2.65685 -0.00000 -0.00002 0.00000 -0.00002 2.65682 R23 2.65781 0.00000 -0.00013 0.00000 -0.00013 2.65768 R24 2.63517 0.00000 -0.00003 0.00000 -0.00003 2.63514 R25 2.05135 -0.00000 0.00009 0.00000 0.00009 2.05144 R26 2.63788 -0.00000 0.00000 0.00000 0.00000 2.63789 R27 2.05351 0.00000 0.00002 0.00000 0.00002 2.05352 R28 2.63988 0.00000 -0.00005 0.00000 -0.00005 2.63983 R29 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 R30 2.63272 -0.00000 0.00008 0.00000 0.00008 2.63280 R31 2.05357 0.00000 0.00002 0.00000 0.00002 2.05359 R32 2.05167 0.00000 0.00009 0.00000 0.00009 2.05177 R33 2.65781 0.00000 -0.00013 0.00000 -0.00013 2.65768 R34 2.65685 -0.00000 -0.00002 0.00000 -0.00002 2.65682 R35 2.63272 -0.00000 0.00008 0.00000 0.00008 2.63280 R36 2.05167 0.00000 0.00009 0.00000 0.00009 2.05177 R37 2.63988 0.00000 -0.00005 0.00000 -0.00005 2.63983 R38 2.05357 0.00000 0.00002 0.00000 0.00002 2.05359 R39 2.63788 -0.00000 0.00000 0.00000 0.00000 2.63789 R40 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 R41 2.63517 0.00000 -0.00003 0.00000 -0.00003 2.63514 R42 2.05351 0.00000 0.00002 0.00000 0.00002 2.05352 R43 2.05135 -0.00000 0.00009 0.00000 0.00009 2.05144 R44 2.66088 -0.00000 0.00011 0.00000 0.00011 2.66099 R45 2.66126 0.00001 0.00008 0.00000 0.00008 2.66134 R46 2.63433 0.00000 0.00001 0.00000 0.00001 2.63434 R47 2.04785 -0.00000 -0.00005 0.00000 -0.00005 2.04780 R48 2.63713 -0.00000 -0.00001 0.00000 -0.00001 2.63712 R49 2.05389 -0.00000 0.00001 0.00000 0.00001 2.05390 R50 2.64041 -0.00000 0.00000 0.00000 0.00000 2.64041 R51 2.05378 0.00000 0.00001 0.00000 0.00001 2.05379 R52 2.63078 0.00000 -0.00005 0.00000 -0.00005 2.63074 R53 2.05403 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R54 2.05034 -0.00001 -0.00009 0.00000 -0.00009 2.05025 A1 1.85953 -0.00000 -0.00033 0.00000 -0.00033 1.85921 A2 2.28745 0.00002 -0.00000 0.00000 -0.00000 2.28745 A3 2.13297 -0.00001 0.00025 0.00000 0.00025 2.13322 A4 1.91502 -0.00000 0.00025 0.00000 0.00025 1.91527 A5 2.21674 0.00001 0.00022 0.00000 0.00022 2.21696 A6 2.15140 -0.00001 -0.00046 0.00000 -0.00046 2.15093 A7 1.91502 -0.00000 0.00025 0.00000 0.00025 1.91527 A8 2.15140 -0.00001 -0.00046 0.00000 -0.00046 2.15093 A9 2.21674 0.00001 0.00022 0.00000 0.00022 2.21696 A10 1.85953 -0.00000 -0.00033 0.00000 -0.00033 1.85921 A11 2.28745 0.00002 -0.00000 0.00000 -0.00000 2.28745 A12 2.13297 -0.00001 0.00025 0.00000 0.00025 2.13322 A13 1.87562 0.00001 0.00015 0.00000 0.00015 1.87577 A14 2.20378 -0.00000 -0.00008 0.00000 -0.00008 2.20371 A15 2.20378 -0.00000 -0.00008 0.00000 -0.00008 2.20371 A16 2.09941 -0.00000 0.00029 0.00000 0.00029 2.09970 A17 2.11948 0.00001 -0.00025 0.00000 -0.00025 2.11923 A18 2.06395 -0.00000 -0.00006 0.00000 -0.00006 2.06389 A19 2.10649 0.00000 -0.00008 0.00000 -0.00008 2.10641 A20 2.08460 -0.00000 0.00003 0.00000 0.00003 2.08463 A21 2.09209 0.00000 0.00005 0.00000 0.00005 2.09213 A22 2.10146 0.00000 0.00009 0.00000 0.00009 2.10155 A23 2.08551 0.00000 -0.00001 0.00000 -0.00001 2.08550 A24 2.09621 -0.00000 -0.00007 0.00000 -0.00007 2.09614 A25 2.08563 0.00000 0.00001 0.00000 0.00001 2.08564 A26 2.09920 -0.00000 -0.00004 0.00000 -0.00004 2.09915 A27 2.09834 0.00000 0.00003 0.00000 0.00003 2.09837 A28 2.09957 -0.00000 -0.00007 0.00000 -0.00007 2.09950 A29 2.09665 -0.00000 0.00002 0.00000 0.00002 2.09667 A30 2.08694 0.00000 0.00005 0.00000 0.00005 2.08699 A31 2.10914 0.00000 0.00010 0.00000 0.00010 2.10924 A32 2.08468 0.00000 -0.00006 0.00000 -0.00006 2.08463 A33 2.08927 -0.00000 -0.00005 0.00000 -0.00005 2.08922 A34 2.11749 -0.00000 -0.00067 0.00000 -0.00067 2.11682 A35 2.09687 0.00001 0.00065 0.00000 0.00065 2.09751 A36 2.06883 -0.00000 0.00002 0.00000 0.00002 2.06885 A37 2.10536 0.00000 0.00006 0.00000 0.00006 2.10542 A38 2.08762 0.00000 0.00006 0.00000 0.00006 2.08768 A39 2.09015 -0.00000 -0.00012 0.00000 -0.00012 2.09003 A40 2.09896 0.00000 -0.00004 0.00000 -0.00004 2.09892 A41 2.08725 -0.00000 0.00002 0.00000 0.00002 2.08727 A42 2.09696 0.00000 0.00002 0.00000 0.00002 2.09698 A43 2.08830 -0.00000 -0.00006 0.00000 -0.00006 2.08824 A44 2.09741 0.00000 0.00006 0.00000 0.00006 2.09747 A45 2.09748 0.00000 -0.00001 0.00000 -0.00001 2.09747 A46 2.09803 0.00000 0.00010 0.00000 0.00010 2.09813 A47 2.09693 -0.00000 -0.00002 0.00000 -0.00002 2.09691 A48 2.08822 -0.00000 -0.00008 0.00000 -0.00008 2.08815 A49 2.10676 0.00000 -0.00009 0.00000 -0.00009 2.10667 A50 2.08027 -0.00000 0.00006 0.00000 0.00006 2.08034 A51 2.09615 -0.00000 0.00003 0.00000 0.00003 2.09618 A52 2.09687 0.00001 0.00065 0.00000 0.00065 2.09751 A53 2.11749 -0.00000 -0.00067 0.00000 -0.00067 2.11682 A54 2.06883 -0.00000 0.00002 0.00000 0.00002 2.06885 A55 2.10676 0.00000 -0.00009 0.00000 -0.00009 2.10667 A56 2.08027 -0.00000 0.00006 0.00000 0.00006 2.08034 A57 2.09615 -0.00000 0.00003 0.00000 0.00003 2.09618 A58 2.09803 0.00000 0.00010 0.00000 0.00010 2.09813 A59 2.08822 -0.00000 -0.00008 0.00000 -0.00008 2.08815 A60 2.09693 -0.00000 -0.00002 0.00000 -0.00002 2.09691 A61 2.08830 -0.00000 -0.00006 0.00000 -0.00006 2.08824 A62 2.09748 0.00000 -0.00001 0.00000 -0.00001 2.09747 A63 2.09741 0.00000 0.00006 0.00000 0.00006 2.09747 A64 2.09896 0.00000 -0.00004 0.00000 -0.00004 2.09892 A65 2.09696 0.00000 0.00002 0.00000 0.00002 2.09698 A66 2.08725 -0.00000 0.00002 0.00000 0.00002 2.08727 A67 2.10536 0.00000 0.00006 0.00000 0.00006 2.10542 A68 2.08762 0.00000 0.00006 0.00000 0.00006 2.08768 A69 2.09015 -0.00000 -0.00012 0.00000 -0.00012 2.09003 A70 2.09941 -0.00000 0.00029 0.00000 0.00029 2.09970 A71 2.11948 0.00001 -0.00025 0.00000 -0.00025 2.11923 A72 2.06395 -0.00000 -0.00006 0.00000 -0.00006 2.06389 A73 2.10649 0.00000 -0.00008 0.00000 -0.00008 2.10641 A74 2.08460 -0.00000 0.00003 0.00000 0.00003 2.08463 A75 2.09209 0.00000 0.00005 0.00000 0.00005 2.09213 A76 2.10146 0.00000 0.00009 0.00000 0.00009 2.10155 A77 2.08551 0.00000 -0.00001 0.00000 -0.00001 2.08550 A78 2.09621 -0.00000 -0.00007 0.00000 -0.00007 2.09614 A79 2.08563 0.00000 0.00001 0.00000 0.00001 2.08564 A80 2.09920 -0.00000 -0.00004 0.00000 -0.00004 2.09915 A81 2.09834 0.00000 0.00003 0.00000 0.00003 2.09837 A82 2.09957 -0.00000 -0.00007 0.00000 -0.00007 2.09950 A83 2.09665 -0.00000 0.00002 0.00000 0.00002 2.09667 A84 2.08694 0.00000 0.00005 0.00000 0.00005 2.08699 A85 2.10914 0.00000 0.00010 0.00000 0.00010 2.10924 A86 2.08468 0.00000 -0.00006 0.00000 -0.00006 2.08463 A87 2.08927 -0.00000 -0.00005 0.00000 -0.00005 2.08922 D1 -0.00794 -0.00000 -0.00027 0.00000 -0.00027 -0.00821 D2 3.12540 -0.00000 0.00109 0.00000 0.00109 3.12649 D3 3.04659 -0.00000 -0.00128 0.00000 -0.00128 3.04531 D4 -0.10326 -0.00000 0.00008 0.00000 0.00008 -0.10318 D5 0.00324 0.00000 0.00011 0.00000 0.00011 0.00335 D6 -3.13835 0.00000 0.00011 0.00000 0.00011 -3.13824 D7 -3.06078 0.00000 0.00102 0.00000 0.00102 -3.05976 D8 0.08081 0.00000 0.00102 0.00000 0.00102 0.08184 D9 2.54521 -0.00000 0.00488 0.00000 0.00488 2.55008 D10 -0.62536 -0.00000 0.00421 0.00000 0.00421 -0.62114 D11 -0.69506 -0.00000 0.00370 0.00000 0.00370 -0.69136 D12 2.41756 -0.00000 0.00304 0.00000 0.00304 2.42060 D13 0.01059 0.00000 0.00036 0.00000 0.00036 0.01095 D14 -3.12312 0.00000 -0.00094 0.00000 -0.00094 -3.12406 D15 -3.12312 0.00000 -0.00094 0.00000 -0.00094 -3.12406 D16 0.02635 0.00000 -0.00224 0.00000 -0.00224 0.02411 D17 -0.90521 -0.00000 -0.00460 0.00000 -0.00460 -0.90981 D18 2.23373 -0.00000 -0.00549 0.00000 -0.00549 2.22823 D19 2.22709 -0.00000 -0.00307 0.00000 -0.00307 2.22402 D20 -0.91715 -0.00000 -0.00396 0.00000 -0.00396 -0.92112 D21 -0.00794 -0.00000 -0.00027 0.00000 -0.00027 -0.00821 D22 3.04659 -0.00000 -0.00128 0.00000 -0.00128 3.04531 D23 3.12540 -0.00000 0.00109 0.00000 0.00109 3.12649 D24 -0.10326 -0.00000 0.00008 0.00000 0.00008 -0.10318 D25 -0.91715 -0.00000 -0.00396 0.00000 -0.00396 -0.92112 D26 2.22709 -0.00000 -0.00307 0.00000 -0.00307 2.22402 D27 2.23373 -0.00000 -0.00549 0.00000 -0.00549 2.22823 D28 -0.90521 -0.00000 -0.00460 0.00000 -0.00460 -0.90981 D29 0.00324 0.00000 0.00011 0.00000 0.00011 0.00335 D30 -3.13835 0.00000 0.00011 0.00000 0.00011 -3.13824 D31 -3.06078 0.00000 0.00102 0.00000 0.00102 -3.05976 D32 0.08081 0.00000 0.00102 0.00000 0.00102 0.08184 D33 2.54521 -0.00000 0.00488 0.00000 0.00488 2.55008 D34 -0.62536 -0.00000 0.00421 0.00000 0.00421 -0.62114 D35 -0.69506 -0.00000 0.00370 0.00000 0.00370 -0.69136 D36 2.41756 -0.00000 0.00304 0.00000 0.00304 2.42060 D37 3.13077 -0.00000 -0.00063 0.00000 -0.00063 3.13013 D38 -0.00688 -0.00000 -0.00039 0.00000 -0.00039 -0.00727 D39 0.01724 0.00000 0.00001 0.00000 0.00001 0.01725 D40 -3.12041 0.00000 0.00026 0.00000 0.00026 -3.12015 D41 -3.12819 0.00000 0.00055 0.00000 0.00055 -3.12764 D42 -0.00088 0.00000 0.00049 0.00000 0.00049 -0.00038 D43 -0.01500 -0.00000 -0.00009 0.00000 -0.00009 -0.01509 D44 3.11231 -0.00000 -0.00015 0.00000 -0.00015 3.11216 D45 -0.00782 -0.00000 0.00008 0.00000 0.00008 -0.00774 D46 3.13589 -0.00000 0.00002 0.00000 0.00002 3.13590 D47 3.12981 -0.00000 -0.00017 0.00000 -0.00017 3.12964 D48 -0.00966 0.00000 -0.00023 0.00000 -0.00023 -0.00990 D49 -0.00425 0.00000 -0.00010 0.00000 -0.00010 -0.00435 D50 -3.13900 0.00000 -0.00009 0.00000 -0.00009 -3.13909 D51 3.13521 0.00000 -0.00003 0.00000 -0.00003 3.13518 D52 0.00046 0.00000 -0.00002 0.00000 -0.00002 0.00044 D53 0.00650 0.00000 0.00002 0.00000 0.00002 0.00652 D54 -3.12682 0.00000 0.00021 0.00000 0.00021 -3.12661 D55 3.14126 0.00000 0.00001 0.00000 0.00001 3.14126 D56 0.00794 0.00000 0.00020 0.00000 0.00020 0.00814 D57 0.00330 -0.00000 0.00008 0.00000 0.00008 0.00338 D58 -3.12398 0.00000 0.00014 0.00000 0.00014 -3.12384 D59 3.13667 -0.00000 -0.00011 0.00000 -0.00011 3.13655 D60 0.00939 0.00000 -0.00006 0.00000 -0.00006 0.00933 D61 -3.12400 0.00000 0.00167 0.00000 0.00167 -3.12233 D62 0.00598 0.00000 0.00127 0.00000 0.00127 0.00725 D63 0.01498 -0.00000 0.00079 0.00000 0.00079 0.01578 D64 -3.13822 0.00000 0.00039 0.00000 0.00039 -3.13783 D65 3.13691 0.00000 -0.00151 0.00000 -0.00151 3.13540 D66 -0.00749 -0.00000 -0.00082 0.00000 -0.00082 -0.00831 D67 -0.00210 0.00000 -0.00064 0.00000 -0.00064 -0.00274 D68 3.13668 -0.00000 0.00005 0.00000 0.00005 3.13673 D69 -0.01715 -0.00000 -0.00028 0.00000 -0.00028 -0.01743 D70 3.12998 0.00000 -0.00016 0.00000 -0.00016 3.12982 D71 3.13607 -0.00000 0.00012 0.00000 0.00012 3.13619 D72 0.00002 -0.00000 0.00025 0.00000 0.00025 0.00026 D73 0.00615 0.00000 -0.00039 0.00000 -0.00039 0.00576 D74 -3.13293 -0.00000 -0.00015 0.00000 -0.00015 -3.13308 D75 -3.14101 -0.00000 -0.00052 0.00000 -0.00052 -3.14153 D76 0.00310 -0.00000 -0.00028 0.00000 -0.00028 0.00282 D77 0.00670 -0.00000 0.00054 0.00000 0.00054 0.00725 D78 -3.13680 0.00000 0.00041 0.00000 0.00041 -3.13639 D79 -3.13741 0.00000 0.00030 0.00000 0.00030 -3.13711 D80 0.00228 0.00000 0.00017 0.00000 0.00017 0.00245 D81 -0.00870 -0.00000 -0.00002 0.00000 -0.00002 -0.00872 D82 3.13573 0.00000 -0.00072 0.00000 -0.00072 3.13501 D83 3.13479 -0.00000 0.00011 0.00000 0.00011 3.13490 D84 -0.00396 0.00000 -0.00059 0.00000 -0.00059 -0.00455 D85 3.13691 0.00000 -0.00151 0.00000 -0.00151 3.13540 D86 -0.00749 -0.00000 -0.00082 0.00000 -0.00082 -0.00831 D87 -0.00210 0.00000 -0.00064 0.00000 -0.00064 -0.00274 D88 3.13668 -0.00000 0.00005 0.00000 0.00005 3.13673 D89 -3.12400 0.00000 0.00167 0.00000 0.00167 -3.12233 D90 0.00598 0.00000 0.00127 0.00000 0.00127 0.00725 D91 0.01498 -0.00000 0.00079 0.00000 0.00079 0.01578 D92 -3.13822 0.00000 0.00039 0.00000 0.00039 -3.13783 D93 -0.00870 -0.00000 -0.00002 0.00000 -0.00002 -0.00872 D94 3.13479 -0.00000 0.00011 0.00000 0.00011 3.13490 D95 3.13573 0.00000 -0.00072 0.00000 -0.00072 3.13501 D96 -0.00396 0.00000 -0.00059 0.00000 -0.00059 -0.00455 D97 0.00670 -0.00000 0.00054 0.00000 0.00054 0.00725 D98 -3.13741 0.00000 0.00030 0.00000 0.00030 -3.13711 D99 -3.13680 0.00000 0.00041 0.00000 0.00041 -3.13639 D100 0.00228 0.00000 0.00017 0.00000 0.00017 0.00245 D101 0.00615 0.00000 -0.00039 0.00000 -0.00039 0.00576 D102 -3.14101 -0.00000 -0.00052 0.00000 -0.00052 -3.14153 D103 -3.13293 -0.00000 -0.00015 0.00000 -0.00015 -3.13308 D104 0.00310 -0.00000 -0.00028 0.00000 -0.00028 0.00282 D105 -0.01715 -0.00000 -0.00028 0.00000 -0.00028 -0.01743 D106 3.13607 -0.00000 0.00012 0.00000 0.00012 3.13619 D107 3.12998 0.00000 -0.00016 0.00000 -0.00016 3.12982 D108 0.00002 -0.00000 0.00025 0.00000 0.00025 0.00026 D109 3.13077 -0.00000 -0.00063 0.00000 -0.00063 3.13013 D110 -0.00688 -0.00000 -0.00039 0.00000 -0.00039 -0.00727 D111 0.01724 0.00000 0.00001 0.00000 0.00001 0.01725 D112 -3.12041 0.00000 0.00026 0.00000 0.00026 -3.12015 D113 -3.12819 0.00000 0.00055 0.00000 0.00055 -3.12764 D114 -0.00088 0.00000 0.00049 0.00000 0.00049 -0.00038 D115 -0.01500 -0.00000 -0.00009 0.00000 -0.00009 -0.01509 D116 3.11231 -0.00000 -0.00015 0.00000 -0.00015 3.11216 D117 -0.00782 -0.00000 0.00008 0.00000 0.00008 -0.00774 D118 3.13589 -0.00000 0.00002 0.00000 0.00002 3.13590 D119 3.12981 -0.00000 -0.00017 0.00000 -0.00017 3.12964 D120 -0.00966 0.00000 -0.00023 0.00000 -0.00023 -0.00990 D121 -0.00425 0.00000 -0.00010 0.00000 -0.00010 -0.00435 D122 -3.13900 0.00000 -0.00009 0.00000 -0.00009 -3.13909 D123 3.13521 0.00000 -0.00003 0.00000 -0.00003 3.13518 D124 0.00046 0.00000 -0.00002 0.00000 -0.00002 0.00044 D125 0.00650 0.00000 0.00002 0.00000 0.00002 0.00652 D126 -3.12682 0.00000 0.00021 0.00000 0.00021 -3.12661 D127 3.14126 0.00000 0.00001 0.00000 0.00001 3.14126 D128 0.00794 0.00000 0.00020 0.00000 0.00020 0.00814 D129 0.00330 -0.00000 0.00008 0.00000 0.00008 0.00338 D130 -3.12398 0.00000 0.00014 0.00000 0.00014 -3.12384 D131 3.13667 -0.00000 -0.00011 0.00000 -0.00011 3.13655 D132 0.00939 0.00000 -0.00006 0.00000 -0.00006 0.00933 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.020118 0.001800 NO RMS Displacement 0.005644 0.001200 NO Predicted change in Energy=-1.955563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 -0.000399 0.000154 2 6 0 -0.000109 -0.000239 1.359589 3 6 0 1.431504 0.000237 1.873342 4 6 0 2.295779 0.014374 0.824107 5 6 0 1.450078 0.011874 -0.429956 6 8 0 1.861050 0.018520 -1.575168 7 6 0 3.760945 0.127229 0.781347 8 6 0 4.496791 -0.546747 -0.212200 9 6 0 5.885150 -0.434429 -0.268498 10 6 0 6.567859 0.357246 0.655941 11 6 0 5.848806 1.043033 1.638261 12 6 0 4.462502 0.931812 1.699954 13 1 0 3.912192 1.481546 2.456297 14 1 0 6.368843 1.673578 2.354792 15 1 0 7.650087 0.445071 0.608554 16 1 0 6.434191 -0.967372 -1.040397 17 1 0 3.974531 -1.155036 -0.941258 18 6 0 1.776486 -0.021158 3.310017 19 6 0 1.234266 0.917687 4.205118 20 6 0 1.586927 0.899194 5.554114 21 6 0 2.469704 -0.068224 6.037199 22 6 0 3.004537 -1.015098 5.160380 23 6 0 2.665986 -0.989432 3.809166 24 1 0 3.087516 -1.722490 3.128148 25 1 0 3.688734 -1.774809 5.528693 26 1 0 2.737439 -0.086249 7.090223 27 1 0 1.166100 1.639687 6.228978 28 1 0 0.543122 1.670659 3.839294 29 6 0 -1.179920 0.007657 2.249245 30 6 0 -2.187403 0.974022 2.078868 31 6 0 -3.307929 0.987044 2.906701 32 6 0 -3.449133 0.029237 3.913725 33 6 0 -2.457057 -0.936413 4.092234 34 6 0 -1.327077 -0.942336 3.275158 35 1 0 -0.558256 -1.694052 3.424527 36 1 0 -2.558609 -1.685354 4.873030 37 1 0 -4.325378 0.037422 4.556371 38 1 0 -4.072997 1.745447 2.763740 39 1 0 -2.082453 1.715594 1.292799 40 6 0 -1.103261 -0.107401 -0.965588 41 6 0 -1.041979 0.579465 -2.193313 42 6 0 -2.077346 0.472856 -3.120662 43 6 0 -3.189135 -0.325758 -2.849427 44 6 0 -3.256196 -1.024257 -1.641164 45 6 0 -2.225842 -0.918792 -0.710970 46 1 0 -2.279965 -1.478300 0.216998 47 1 0 -4.110834 -1.660213 -1.425300 48 1 0 -3.993977 -0.409098 -3.575002 49 1 0 -2.012290 1.015729 -4.060001 50 1 0 -0.177578 1.193286 -2.417661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359435 0.000000 3 C 2.357552 1.521005 0.000000 4 C 2.439210 2.357552 1.359435 0.000000 5 C 1.512577 2.303402 2.303402 1.512577 0.000000 6 O 2.438346 3.475207 3.475207 2.438346 1.216739 7 C 3.843346 3.807380 2.575826 1.470129 2.611641 8 C 4.534840 4.794925 3.747621 2.496647 3.105147 9 C 5.907252 6.121721 4.960986 3.778730 4.460395 10 C 6.610206 6.615219 5.290715 4.289116 5.243104 11 C 6.162852 5.947762 4.544804 3.787477 4.968864 12 C 4.865421 4.571593 3.175665 2.510675 3.802302 13 H 4.851195 4.324875 2.947529 2.725697 4.068463 14 H 6.993480 6.660003 5.235378 4.656802 5.891547 15 H 7.687166 7.699860 6.361473 5.375926 6.301291 16 H 6.589134 6.935092 5.869670 4.643992 5.115950 17 H 4.244572 4.735527 3.965301 2.702267 2.827715 18 C 3.756533 2.638350 1.477669 2.539817 3.754334 19 C 4.477503 3.234703 2.513523 3.657050 4.727682 20 C 5.845861 4.574025 3.792145 4.863984 6.051046 21 C 6.523034 5.290050 4.291882 5.216646 6.547529 22 C 6.056799 4.950135 3.782850 4.512805 5.892611 23 C 4.753343 3.753264 2.500161 3.171002 4.522300 24 H 4.720459 3.953148 2.699019 2.992014 4.283611 25 H 6.878959 5.842781 4.648384 5.222512 6.611302 26 H 7.600661 6.351513 5.378549 6.282467 7.630204 27 H 6.545833 5.268809 4.661524 5.755905 6.860891 28 H 4.222134 3.039068 2.728462 3.860885 4.669115 29 C 2.539817 1.477669 2.638350 3.756533 3.754334 30 C 3.171002 2.500161 3.753264 4.753343 4.522300 31 C 4.512805 3.782850 4.950135 6.056799 5.892611 32 C 5.216646 4.291882 5.290050 6.523034 6.547529 33 C 4.863984 3.792145 4.574025 5.845861 6.051046 34 C 3.657050 2.513523 3.234703 4.477503 4.727682 35 H 3.860885 2.728462 3.039068 4.222134 4.669115 36 H 5.755905 4.661524 5.268809 6.545833 6.860891 37 H 6.282467 5.378549 6.351513 7.600661 7.630204 38 H 5.222512 4.648384 5.842781 6.878959 6.611302 39 H 2.992014 2.699019 3.953148 4.720459 4.283611 40 C 1.470129 2.575826 3.807380 3.843346 2.611641 41 C 2.496647 3.747621 4.794925 4.534840 3.105147 42 C 3.778730 4.960986 6.121721 5.907252 4.460395 43 C 4.289116 5.290715 6.615219 6.610206 5.243104 44 C 3.787477 4.544804 5.947762 6.162852 4.968864 45 C 2.510675 3.175665 4.571593 4.865421 3.802302 46 H 2.725697 2.947529 4.324875 4.851195 4.068463 47 H 4.656802 5.235378 6.660003 6.993480 5.891547 48 H 5.375926 6.361473 7.699860 7.687166 6.301291 49 H 4.643992 5.869670 6.935092 6.589134 5.115950 50 H 2.702267 3.965301 4.735527 4.244572 2.827715 6 7 8 9 10 6 O 0.000000 7 C 3.028958 0.000000 8 C 3.020652 1.408137 0.000000 9 C 4.255107 2.435135 1.394032 0.000000 10 C 5.219831 2.819113 2.420784 1.395503 0.000000 11 C 5.222829 2.435602 2.789184 2.412456 1.397246 12 C 4.281131 1.408323 2.417363 2.786637 2.419219 13 H 4.753981 2.159284 3.402441 3.871438 3.399692 14 H 6.205159 3.415853 3.876064 3.399898 2.158341 15 H 6.201898 3.905932 3.405967 2.158180 1.086819 16 H 4.708671 3.415135 2.148570 1.086877 2.156395 17 H 2.499175 2.158053 1.083650 2.149964 3.400499 18 C 4.886078 3.217805 4.481330 5.464219 5.490407 19 C 5.883287 4.327948 5.683426 6.593344 6.431016 20 C 7.188699 5.301093 6.618794 7.359082 7.006818 21 C 7.637154 5.415670 6.587340 7.180612 6.777451 22 C 6.909669 4.588354 5.595604 6.173153 5.905130 23 C 5.536691 3.407867 4.440631 5.224786 5.194323 24 H 5.162995 3.063077 3.811345 4.585091 4.748673 25 H 7.551246 5.114710 5.926124 6.342578 6.048036 26 H 8.710226 6.394923 7.525474 8.011247 7.501253 27 H 8.000990 6.220726 7.573822 8.293889 7.866537 28 H 5.812306 4.699745 6.079720 7.059931 6.939471 29 C 4.886078 5.155693 6.212176 7.513301 7.917633 30 C 5.536691 6.146826 7.227737 8.524083 8.891555 31 C 6.909669 7.431379 8.543636 9.829302 10.148584 32 C 7.637154 7.861719 8.971774 10.238888 10.538543 33 C 7.188699 7.124385 8.187552 9.426579 9.743243 34 C 5.883287 5.766371 6.799677 8.051813 8.418981 35 H 5.812306 5.381354 6.332109 7.532767 7.915454 36 H 8.000990 7.743649 8.771241 9.964798 10.259068 37 H 8.710226 8.924545 10.045457 11.302960 11.574898 38 H 7.551246 8.241308 9.356903 10.635366 10.936075 39 H 5.162995 6.076989 7.118263 8.398986 8.779442 40 C 3.028958 5.173716 5.667557 7.030702 7.854383 41 C 3.020652 5.667557 5.989252 7.260717 8.128792 42 C 4.255107 7.030702 7.260717 8.506430 9.434811 43 C 5.219831 7.854383 8.128792 9.434811 10.390045 44 C 5.222829 7.512307 7.898023 9.262630 10.183187 45 C 4.281131 6.258019 6.751370 8.137481 8.990323 46 H 4.753981 6.276051 6.853935 8.245877 9.046872 47 H 6.205159 8.368342 8.763711 10.137082 11.065089 48 H 6.201898 8.910906 9.133484 10.417810 11.403532 49 H 4.708671 7.586721 7.721078 8.879641 9.812883 50 H 2.499175 5.184795 5.453577 6.635137 7.459686 11 12 13 14 15 11 C 0.000000 12 C 1.392125 0.000000 13 H 2.147545 1.084944 0.000000 14 H 1.086942 2.147828 2.466235 0.000000 15 H 2.159275 3.404228 4.296545 2.490012 0.000000 16 H 3.399943 3.873497 4.958281 4.301883 2.488461 17 H 3.872768 3.401331 4.301027 4.959610 4.297903 18 C 4.528914 3.273398 2.747398 4.987417 6.481856 19 C 5.281897 4.086264 3.247706 5.509896 7.370304 20 C 5.789490 4.808798 3.916945 5.805347 7.837518 21 C 5.657196 4.876782 4.159978 5.638908 7.521304 22 C 4.973036 4.229736 3.790664 5.139928 6.665759 23 C 4.355925 3.371561 3.080425 4.787273 6.094504 24 H 4.182415 3.312951 3.375992 4.785234 5.644796 25 H 5.267030 4.752237 4.482566 5.398889 6.695368 26 H 6.378069 5.750416 5.031033 6.221607 8.150364 27 H 6.584710 5.646186 4.668956 6.486833 8.663623 28 H 5.778299 4.525949 3.646790 6.011887 7.902449 29 C 7.130798 5.743928 5.305169 7.731122 8.991786 30 C 8.048574 6.660826 6.132299 8.589229 9.960814 31 C 9.244342 7.863770 7.251037 9.716782 11.209519 32 C 9.625860 8.264950 7.643455 10.076051 11.588346 33 C 8.884117 7.556028 7.006436 9.366284 10.779558 34 C 7.623281 6.285931 5.830581 8.180298 9.467056 35 H 7.192553 5.922611 5.568375 7.776244 8.937698 36 H 9.412356 8.137197 7.598757 9.865260 11.266851 37 H 10.632057 9.283636 8.622839 11.040395 12.615990 38 H 10.010107 8.639929 7.995461 10.450092 11.990266 39 H 7.967217 6.604281 6.110996 8.517864 9.838941 40 C 7.512307 6.258019 6.276051 8.368342 8.910906 41 C 7.898023 6.751370 6.853935 8.763711 9.133484 42 C 9.262630 8.137481 8.245877 10.137082 10.417810 43 C 10.183187 8.990323 9.046872 11.065089 11.403532 44 C 9.895927 8.635252 8.628674 10.765099 11.232416 45 C 8.635252 7.346512 7.312227 9.486195 10.056602 46 H 8.628674 7.312227 7.219276 9.450205 10.122184 47 H 10.765099 9.486195 9.450205 11.628710 12.119738 48 H 11.232416 10.056602 10.122184 12.119738 12.402257 49 H 9.709159 8.666433 8.819218 10.574769 10.746283 50 H 7.265699 6.209144 6.369048 8.115579 8.425565 16 17 18 19 20 16 H 0.000000 17 H 2.468800 0.000000 18 C 6.443263 4.918376 0.000000 19 C 7.622866 6.187925 1.405930 0.000000 20 C 8.394499 7.218751 2.432890 1.394454 0.000000 21 C 8.161984 7.221117 2.814301 2.419679 1.395909 22 C 7.086214 6.179843 2.433078 2.789631 2.414365 23 C 6.141508 4.930136 1.406383 2.417375 2.788569 24 H 5.398815 4.203435 2.155553 3.400726 3.874314 25 H 7.165364 6.505849 3.413871 3.876313 3.401254 26 H 8.974928 8.196181 3.900977 3.404591 2.157406 27 H 9.348442 8.192072 3.413402 2.149870 1.086677 28 H 8.091680 6.527848 2.159529 1.085576 2.150650 29 C 8.351474 6.172482 3.141082 3.237574 4.401413 30 C 9.371804 7.184948 4.268316 4.028887 5.131131 31 C 10.691502 8.510553 5.199077 4.724641 5.565621 32 C 11.100300 8.948975 5.260618 4.775823 5.367458 33 C 10.266409 8.170016 4.401413 4.132348 4.675506 34 C 8.880424 6.777201 3.237574 3.299241 4.132348 35 H 8.328141 6.316390 2.874492 3.262459 3.982697 36 H 10.786778 8.761798 4.899551 4.648422 4.932467 37 H 12.169707 10.026683 6.228128 5.639848 6.057516 38 H 11.499210 9.322151 6.134799 5.561456 6.366873 39 H 9.229049 7.065309 4.687951 4.485408 5.682400 40 C 7.586721 5.184795 5.155693 5.766371 7.124385 41 C 7.721078 5.453577 6.212176 6.799677 8.187552 42 C 8.879641 6.635137 7.513301 8.051813 9.426579 43 C 9.812883 7.459686 7.917633 8.418981 9.743243 44 C 9.709159 7.265699 7.130798 7.623281 8.884117 45 C 8.666433 6.209144 5.743928 6.285931 7.556028 46 H 8.819218 6.369048 5.305169 5.830581 7.006436 47 H 10.574769 8.115579 7.731122 8.180298 9.366284 48 H 10.746283 8.425565 8.991786 9.467056 10.779558 49 H 9.186607 7.090896 8.351474 8.880424 10.266409 50 H 7.090896 4.993435 6.172482 6.777201 8.170016 21 22 23 24 25 21 C 0.000000 22 C 1.396936 0.000000 23 C 2.418942 1.393217 0.000000 24 H 3.403068 2.153429 1.085748 0.000000 25 H 2.158019 1.086712 2.149327 2.475242 0.000000 26 H 1.086677 2.158332 3.403848 4.300916 2.488890 27 H 2.157110 3.401417 3.875231 4.960971 4.302658 28 H 3.400914 3.875193 3.403460 4.300364 4.961874 29 C 5.260618 5.199077 4.268316 4.687951 6.134799 30 C 6.200266 6.356772 5.514024 6.016389 7.347541 31 C 6.655422 6.995346 6.356772 6.949268 7.965926 32 C 6.288980 6.655422 6.200266 6.812743 7.537364 33 C 5.367458 5.565621 5.131131 5.682400 6.366873 34 C 4.775823 4.724641 4.028887 4.485408 5.561456 35 H 4.317165 4.020902 3.322675 3.657910 4.740355 36 H 5.408727 5.610740 5.377035 5.909714 6.282292 37 H 6.955368 7.429689 7.105766 7.751652 8.273789 38 H 7.537364 7.965926 7.347541 7.964441 8.960002 39 H 6.812743 6.949268 6.016389 6.474374 7.964441 40 C 7.861719 7.431379 6.146826 6.076989 8.241308 41 C 8.971774 8.543636 7.227737 7.118263 9.356903 42 C 10.238888 9.829302 8.524083 8.398986 10.635366 43 C 10.538543 10.148584 8.891555 8.779442 10.936075 44 C 9.625860 9.244342 8.048574 7.967217 10.010107 45 C 8.264950 7.863770 6.660826 6.604281 8.639929 46 H 7.643455 7.251037 6.132299 6.110996 7.995461 47 H 10.076051 9.716782 8.589229 8.517864 10.450092 48 H 11.588346 11.209519 9.960814 9.838941 11.990266 49 H 11.100300 10.691502 9.371804 9.229049 11.499210 50 H 8.948975 8.510553 7.184948 7.065309 9.322151 26 27 28 29 30 26 H 0.000000 27 H 2.487911 0.000000 28 H 4.297707 2.469747 0.000000 29 C 6.228128 4.899551 2.874492 0.000000 30 C 7.105766 5.377035 3.322675 1.406383 0.000000 31 C 7.429689 5.610740 4.020902 2.433078 1.393217 32 C 6.955368 5.408727 4.317165 2.814301 2.418942 33 C 6.057516 4.932467 3.982697 2.432890 2.788569 34 C 5.639848 4.648422 3.262459 1.405930 2.417375 35 H 5.184974 4.685314 3.564596 2.159529 3.403460 36 H 5.959966 5.173775 4.685314 3.413402 3.875231 37 H 7.504604 5.959966 5.184974 3.900977 3.403848 38 H 8.273789 6.282292 4.740355 3.413871 2.149327 39 H 7.751652 5.909714 3.657910 2.155553 1.085748 40 C 8.924545 7.743649 5.381354 3.217805 3.407867 41 C 10.045457 8.771241 6.332109 4.481330 4.440631 42 C 11.302960 9.964798 7.532767 5.464219 5.224786 43 C 11.574898 10.259068 7.915454 5.490407 5.194323 44 C 10.632057 9.412356 7.192553 4.528914 4.355925 45 C 9.283636 8.137197 5.922611 3.273398 3.371561 46 H 8.622839 7.598757 5.568375 2.747398 3.080425 47 H 11.040395 9.865260 7.776244 4.987417 4.787273 48 H 12.615990 11.266851 8.937698 6.481856 6.094504 49 H 12.169707 10.786778 8.328141 6.443263 6.141508 50 H 10.026683 8.761798 6.316390 4.918376 4.930136 31 32 33 34 35 31 C 0.000000 32 C 1.396936 0.000000 33 C 2.414365 1.395909 0.000000 34 C 2.789631 2.419679 1.394454 0.000000 35 H 3.875193 3.400914 2.150650 1.085576 0.000000 36 H 3.401417 2.157110 1.086677 2.149870 2.469747 37 H 2.158332 1.086677 2.157406 3.404591 4.297707 38 H 1.086712 2.158019 3.401254 3.876313 4.961874 39 H 2.153429 3.403068 3.874314 3.400726 4.300364 40 C 4.588354 5.415670 5.301093 4.327948 4.699745 41 C 5.595604 6.587340 6.618794 5.683426 6.079720 42 C 6.173153 7.180612 7.359082 6.593344 7.059931 43 C 5.905130 6.777451 7.006818 6.431016 6.939471 44 C 4.973036 5.657196 5.789490 5.281897 5.778299 45 C 4.229736 4.876782 4.808798 4.086264 4.525949 46 H 3.790664 4.159978 3.916945 3.247706 3.646790 47 H 5.139928 5.638908 5.805347 5.509896 6.011887 48 H 6.665759 7.521304 7.837518 7.370304 7.902449 49 H 7.086214 8.161984 8.394499 7.622866 8.091680 50 H 6.179843 7.221117 7.218751 6.187925 6.527848 36 37 38 39 40 36 H 0.000000 37 H 2.487911 0.000000 38 H 4.302658 2.488890 0.000000 39 H 4.960971 4.300916 2.475242 0.000000 40 C 6.220726 6.394923 5.114710 3.063077 0.000000 41 C 7.573822 7.525474 5.926124 3.811345 1.408137 42 C 8.293889 8.011247 6.342578 4.585091 2.435135 43 C 7.866537 7.501253 6.048036 4.748673 2.819113 44 C 6.584710 6.378069 5.267030 4.182415 2.435602 45 C 5.646186 5.750416 4.752237 3.312951 1.408323 46 H 4.668956 5.031033 4.482566 3.375992 2.159284 47 H 6.486833 6.221607 5.398889 4.785234 3.415853 48 H 8.663623 8.150364 6.695368 5.644796 3.905932 49 H 9.348442 8.974928 7.165364 5.398815 3.415135 50 H 8.192072 8.196181 6.505849 4.203435 2.158053 41 42 43 44 45 41 C 0.000000 42 C 1.394032 0.000000 43 C 2.420784 1.395503 0.000000 44 C 2.789184 2.412456 1.397246 0.000000 45 C 2.417363 2.786637 2.419219 1.392125 0.000000 46 H 3.402441 3.871438 3.399692 2.147545 1.084944 47 H 3.876064 3.399898 2.158341 1.086942 2.147828 48 H 3.405967 2.158180 1.086819 2.159275 3.404228 49 H 2.148570 1.086877 2.156395 3.399943 3.873497 50 H 1.083650 2.149964 3.400499 3.872768 3.401331 46 47 48 49 50 46 H 0.000000 47 H 2.466235 0.000000 48 H 4.296545 2.490012 0.000000 49 H 4.958281 4.301883 2.488461 0.000000 50 H 4.301027 4.959610 4.297903 2.468800 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472023 -1.124558 1.037464 2 6 0 0.298360 -0.699532 -0.242090 3 6 0 -0.298360 0.699532 -0.242090 4 6 0 -0.472023 1.124558 1.037464 5 6 0 0.000000 -0.000000 1.932144 6 8 0 0.000000 -0.000000 3.148883 7 6 0 -0.906675 2.422762 1.573209 8 6 0 -1.672636 2.483963 2.753212 9 6 0 -2.077539 3.711289 3.275753 10 6 0 -1.721102 4.901639 2.640577 11 6 0 -0.949077 4.856088 1.476877 12 6 0 -0.544619 3.632657 0.949958 13 1 0 0.068536 3.608987 0.055204 14 1 0 -0.653854 5.777473 0.981562 15 1 0 -2.036025 5.857354 3.051196 16 1 0 -2.672790 3.735590 4.184811 17 1 0 -1.944963 1.565477 3.259688 18 6 0 -0.629830 1.438720 -1.477904 19 6 0 0.320439 1.618199 -2.498401 20 6 0 -0.000000 2.337753 -3.649080 21 6 0 -1.279218 2.872528 -3.810879 22 6 0 -2.236467 2.689225 -2.810128 23 6 0 -1.914385 1.983997 -1.652557 24 1 0 -2.657968 1.847860 -0.873198 25 1 0 -3.236263 3.097904 -2.929842 26 1 0 -1.529850 3.426270 -4.711668 27 1 0 0.750946 2.475493 -4.422368 28 1 0 1.316298 1.201644 -2.383414 29 6 0 0.629830 -1.438720 -1.477904 30 6 0 1.914385 -1.983997 -1.652557 31 6 0 2.236467 -2.689225 -2.810128 32 6 0 1.279218 -2.872528 -3.810879 33 6 0 -0.000000 -2.337753 -3.649080 34 6 0 -0.320439 -1.618199 -2.498401 35 1 0 -1.316298 -1.201644 -2.383414 36 1 0 -0.750946 -2.475493 -4.422368 37 1 0 1.529850 -3.426270 -4.711668 38 1 0 3.236263 -3.097904 -2.929842 39 1 0 2.657968 -1.847860 -0.873198 40 6 0 0.906675 -2.422762 1.573209 41 6 0 1.672636 -2.483963 2.753212 42 6 0 2.077539 -3.711289 3.275753 43 6 0 1.721102 -4.901639 2.640577 44 6 0 0.949077 -4.856088 1.476877 45 6 0 0.544619 -3.632657 0.949958 46 1 0 -0.068536 -3.608987 0.055204 47 1 0 0.653854 -5.777473 0.981562 48 1 0 2.036025 -5.857354 3.051196 49 1 0 2.672790 -3.735590 4.184811 50 1 0 1.944963 -1.565477 3.259688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2042937 0.1356883 0.0867339 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.8886422425 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001117 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) 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) = -1192.33855737 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000712 0.000009640 0.000008604 2 6 -0.000075617 -0.000028840 -0.000010928 3 6 0.000065206 0.000028672 0.000039941 4 6 -0.000005984 -0.000009725 0.000006088 5 6 0.000003033 0.000000049 -0.000008452 6 8 0.000003959 0.000000064 -0.000011031 7 6 -0.000018295 0.000014530 -0.000032409 8 6 -0.000004711 0.000007344 0.000033379 9 6 -0.000005025 -0.000018195 -0.000001544 10 6 0.000011348 0.000000726 -0.000000420 11 6 0.000003893 -0.000008822 -0.000018690 12 6 0.000005264 -0.000005061 0.000009187 13 1 0.000008275 0.000017102 0.000004062 14 1 -0.000001754 -0.000004786 0.000003764 15 1 -0.000002546 0.000002635 0.000000151 16 1 -0.000004591 0.000000454 0.000001634 17 1 0.000004190 -0.000004743 0.000006851 18 6 -0.000033548 0.000031782 -0.000004121 19 6 -0.000023556 0.000019869 0.000002367 20 6 -0.000017913 -0.000013999 0.000018400 21 6 -0.000023251 -0.000024494 0.000001399 22 6 0.000019066 -0.000029232 -0.000011945 23 6 0.000043348 0.000018213 -0.000033433 24 1 -0.000014179 0.000010741 0.000008893 25 1 0.000002024 0.000009008 -0.000001172 26 1 -0.000002657 0.000000944 -0.000002214 27 1 0.000008001 0.000001255 -0.000004239 28 1 0.000004814 -0.000024482 -0.000008568 29 6 0.000028630 -0.000031861 0.000017823 30 6 -0.000012132 -0.000017708 -0.000053552 31 6 -0.000007228 0.000029424 -0.000021041 32 6 0.000016966 0.000024392 0.000016114 33 6 0.000002075 0.000013742 0.000025734 34 6 0.000016750 -0.000019979 0.000016600 35 1 0.000001642 0.000024586 -0.000009421 36 1 -0.000003475 -0.000001182 -0.000008372 37 1 0.000003462 -0.000000931 -0.000000029 38 1 -0.000000784 -0.000008988 -0.000002285 39 1 0.000005329 -0.000010884 0.000015768 40 6 0.000034781 -0.000014263 -0.000013529 41 6 -0.000017560 -0.000007704 0.000028681 42 6 0.000004794 0.000018191 0.000002190 43 6 -0.000008489 -0.000000680 -0.000007547 44 6 0.000008846 0.000009028 -0.000016809 45 6 -0.000009923 0.000004985 0.000003796 46 1 -0.000008906 -0.000017113 -0.000002303 47 1 -0.000001058 0.000004741 0.000004070 48 1 0.000001879 -0.000002645 0.000001708 49 1 0.000002506 -0.000000488 0.000004176 50 1 -0.000007608 0.000004687 0.000002672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075617 RMS 0.000017286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089381 RMS 0.000021742 Search for a local minimum. Step number 8 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 7 8 DE= 1.81D-06 DEPred=-1.96D-06 R=-9.24D-01 Trust test=-9.24D-01 RLast= 1.81D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 0 Eigenvalues --- 0.00599 0.00747 0.01058 0.01061 0.01161 Eigenvalues --- 0.01229 0.01389 0.01491 0.01534 0.01714 Eigenvalues --- 0.01718 0.01732 0.01890 0.01901 0.01939 Eigenvalues --- 0.02003 0.02015 0.02026 0.02068 0.02075 Eigenvalues --- 0.02080 0.02081 0.02088 0.02095 0.02101 Eigenvalues --- 0.02121 0.02129 0.02129 0.02130 0.02135 Eigenvalues --- 0.02136 0.02136 0.02137 0.02146 0.02149 Eigenvalues --- 0.02149 0.02151 0.02153 0.02155 0.02157 Eigenvalues --- 0.02158 0.02158 0.02163 0.02164 0.02211 Eigenvalues --- 0.02374 0.02585 0.15794 0.15995 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 --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16012 0.16063 0.21304 0.21897 0.21998 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22004 Eigenvalues --- 0.22642 0.23465 0.23470 0.23511 0.23678 Eigenvalues --- 0.24726 0.24855 0.24989 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25174 0.26985 0.30189 Eigenvalues --- 0.30664 0.31221 0.33060 0.34835 0.35107 Eigenvalues --- 0.35168 0.35169 0.35176 0.35176 0.35183 Eigenvalues --- 0.35183 0.35193 0.35195 0.35198 0.35199 Eigenvalues --- 0.35200 0.35200 0.35290 0.35307 0.35327 Eigenvalues --- 0.35385 0.35405 0.35558 0.35572 0.35723 Eigenvalues --- 0.36257 0.37207 0.41150 0.41209 0.41393 Eigenvalues --- 0.41677 0.41682 0.41752 0.41787 0.42155 Eigenvalues --- 0.44899 0.44900 0.45084 0.45134 0.45394 Eigenvalues --- 0.45433 0.45541 0.45637 0.46246 0.46317 Eigenvalues --- 0.46355 0.46406 0.46625 0.46667 0.46799 Eigenvalues --- 0.46810 0.49088 0.54859 0.96839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.92595049D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.00032 0.96477 0.00075 0.03416 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00566264 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.53D-11 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56896 -0.00001 -0.00007 0.00002 -0.00005 2.56891 R2 2.85836 0.00001 -0.00023 -0.00001 -0.00024 2.85812 R3 2.77814 -0.00000 -0.00003 0.00004 0.00002 2.77816 R4 2.87428 0.00001 0.00061 0.00001 0.00062 2.87490 R5 2.79239 -0.00004 -0.00020 -0.00001 -0.00021 2.79218 R6 2.56896 -0.00001 -0.00007 0.00002 -0.00005 2.56891 R7 2.79239 -0.00004 -0.00020 -0.00001 -0.00021 2.79218 R8 2.85836 0.00001 -0.00023 -0.00001 -0.00024 2.85812 R9 2.77814 -0.00000 -0.00003 0.00004 0.00002 2.77816 R10 2.29930 0.00001 0.00002 0.00000 0.00002 2.29933 R11 2.66099 -0.00002 -0.00011 -0.00000 -0.00012 2.66088 R12 2.66134 0.00002 -0.00008 0.00001 -0.00007 2.66128 R13 2.63434 -0.00001 -0.00001 0.00000 -0.00001 2.63433 R14 2.04780 -0.00000 0.00005 -0.00000 0.00004 2.04785 R15 2.63712 -0.00001 0.00001 -0.00000 0.00001 2.63713 R16 2.05390 -0.00000 -0.00001 -0.00000 -0.00001 2.05389 R17 2.64041 -0.00000 -0.00000 -0.00000 -0.00001 2.64041 R18 2.05379 -0.00000 -0.00001 0.00000 -0.00001 2.05378 R19 2.63074 0.00001 0.00005 0.00000 0.00005 2.63079 R20 2.05402 -0.00000 0.00000 -0.00000 0.00000 2.05402 R21 2.05025 0.00001 0.00009 -0.00001 0.00008 2.05033 R22 2.65682 -0.00001 0.00002 -0.00000 0.00002 2.65684 R23 2.65768 -0.00001 0.00013 0.00001 0.00014 2.65782 R24 2.63514 0.00001 0.00003 0.00000 0.00003 2.63517 R25 2.05144 -0.00002 -0.00009 0.00000 -0.00009 2.05135 R26 2.63789 0.00002 -0.00000 -0.00000 -0.00001 2.63788 R27 2.05352 -0.00000 -0.00002 0.00000 -0.00001 2.05351 R28 2.63983 0.00001 0.00005 0.00001 0.00006 2.63988 R29 2.05352 -0.00000 -0.00000 -0.00000 -0.00000 2.05352 R30 2.63280 -0.00002 -0.00008 -0.00001 -0.00009 2.63271 R31 2.05359 -0.00001 -0.00002 0.00000 -0.00002 2.05357 R32 2.05177 -0.00002 -0.00009 0.00000 -0.00009 2.05168 R33 2.65768 -0.00001 0.00013 0.00001 0.00014 2.65782 R34 2.65682 -0.00001 0.00002 -0.00000 0.00002 2.65684 R35 2.63280 -0.00002 -0.00008 -0.00001 -0.00009 2.63271 R36 2.05177 -0.00002 -0.00009 0.00000 -0.00009 2.05168 R37 2.63983 0.00001 0.00005 0.00001 0.00006 2.63988 R38 2.05359 -0.00001 -0.00002 0.00000 -0.00002 2.05357 R39 2.63789 0.00002 -0.00000 -0.00000 -0.00001 2.63788 R40 2.05352 -0.00000 -0.00000 -0.00000 -0.00000 2.05352 R41 2.63514 0.00001 0.00003 0.00000 0.00003 2.63517 R42 2.05352 -0.00000 -0.00002 0.00000 -0.00001 2.05351 R43 2.05144 -0.00002 -0.00009 0.00000 -0.00009 2.05135 R44 2.66099 -0.00002 -0.00011 -0.00000 -0.00012 2.66088 R45 2.66134 0.00002 -0.00008 0.00001 -0.00007 2.66128 R46 2.63434 -0.00001 -0.00001 0.00000 -0.00001 2.63433 R47 2.04780 -0.00000 0.00005 -0.00000 0.00004 2.04785 R48 2.63712 -0.00001 0.00001 -0.00000 0.00001 2.63713 R49 2.05390 -0.00000 -0.00001 -0.00000 -0.00001 2.05389 R50 2.64041 -0.00000 -0.00000 -0.00000 -0.00001 2.64041 R51 2.05379 -0.00000 -0.00001 0.00000 -0.00001 2.05378 R52 2.63074 0.00001 0.00005 0.00000 0.00005 2.63079 R53 2.05402 -0.00000 0.00000 -0.00000 0.00000 2.05402 R54 2.05025 0.00001 0.00009 -0.00001 0.00008 2.05033 A1 1.85921 -0.00001 0.00032 -0.00001 0.00031 1.85952 A2 2.28745 0.00002 0.00001 0.00003 0.00004 2.28748 A3 2.13322 -0.00002 -0.00025 -0.00003 -0.00028 2.13294 A4 1.91527 0.00000 -0.00025 -0.00000 -0.00025 1.91502 A5 2.21696 0.00005 -0.00022 0.00002 -0.00020 2.21676 A6 2.15093 -0.00006 0.00046 -0.00002 0.00044 2.15137 A7 1.91527 0.00000 -0.00025 -0.00000 -0.00025 1.91502 A8 2.15093 -0.00006 0.00046 -0.00002 0.00044 2.15137 A9 2.21696 0.00005 -0.00022 0.00002 -0.00020 2.21676 A10 1.85921 -0.00001 0.00032 -0.00001 0.00031 1.85952 A11 2.28745 0.00002 0.00001 0.00003 0.00004 2.28748 A12 2.13322 -0.00002 -0.00025 -0.00003 -0.00028 2.13294 A13 1.87577 0.00000 -0.00015 0.00002 -0.00013 1.87564 A14 2.20371 -0.00000 0.00008 -0.00001 0.00006 2.20377 A15 2.20371 -0.00000 0.00008 -0.00001 0.00006 2.20377 A16 2.09970 -0.00006 -0.00029 -0.00001 -0.00030 2.09940 A17 2.11923 0.00007 0.00025 0.00000 0.00026 2.11949 A18 2.06389 -0.00001 0.00005 -0.00000 0.00005 2.06394 A19 2.10641 0.00003 0.00008 -0.00000 0.00008 2.10649 A20 2.08463 -0.00001 -0.00003 -0.00001 -0.00004 2.08459 A21 2.09213 -0.00001 -0.00005 0.00001 -0.00004 2.09209 A22 2.10155 -0.00000 -0.00009 0.00000 -0.00009 2.10147 A23 2.08550 -0.00000 0.00001 0.00001 0.00002 2.08552 A24 2.09614 0.00001 0.00007 -0.00001 0.00006 2.09620 A25 2.08564 -0.00001 -0.00001 0.00001 -0.00000 2.08564 A26 2.09915 0.00001 0.00004 -0.00001 0.00004 2.09919 A27 2.09837 0.00000 -0.00003 0.00000 -0.00003 2.09834 A28 2.09950 0.00001 0.00007 -0.00001 0.00006 2.09956 A29 2.09667 -0.00001 -0.00002 -0.00000 -0.00002 2.09665 A30 2.08699 -0.00001 -0.00005 0.00001 -0.00004 2.08695 A31 2.10924 -0.00001 -0.00010 0.00000 -0.00010 2.10914 A32 2.08463 0.00002 0.00006 -0.00000 0.00006 2.08468 A33 2.08922 -0.00001 0.00005 -0.00000 0.00005 2.08927 A34 2.11682 0.00007 0.00067 -0.00001 0.00066 2.11747 A35 2.09751 -0.00009 -0.00064 0.00002 -0.00063 2.09689 A36 2.06885 0.00002 -0.00002 -0.00001 -0.00003 2.06882 A37 2.10542 -0.00002 -0.00006 0.00000 -0.00005 2.10536 A38 2.08768 -0.00001 -0.00006 0.00001 -0.00005 2.08762 A39 2.09003 0.00003 0.00012 -0.00001 0.00011 2.09014 A40 2.09892 -0.00000 0.00004 0.00000 0.00004 2.09897 A41 2.08727 0.00000 -0.00002 -0.00001 -0.00002 2.08724 A42 2.09698 -0.00000 -0.00002 0.00000 -0.00002 2.09696 A43 2.08824 0.00001 0.00006 -0.00001 0.00005 2.08829 A44 2.09747 -0.00001 -0.00006 0.00000 -0.00006 2.09741 A45 2.09747 -0.00000 0.00001 0.00000 0.00001 2.09748 A46 2.09813 -0.00002 -0.00010 0.00000 -0.00010 2.09803 A47 2.09691 0.00001 0.00002 -0.00000 0.00002 2.09693 A48 2.08815 0.00001 0.00008 -0.00000 0.00007 2.08822 A49 2.10667 0.00001 0.00009 0.00000 0.00010 2.10676 A50 2.08034 -0.00001 -0.00006 -0.00001 -0.00007 2.08027 A51 2.09618 0.00000 -0.00003 0.00000 -0.00003 2.09615 A52 2.09751 -0.00009 -0.00064 0.00002 -0.00063 2.09689 A53 2.11682 0.00007 0.00067 -0.00001 0.00066 2.11747 A54 2.06885 0.00002 -0.00002 -0.00001 -0.00003 2.06882 A55 2.10667 0.00001 0.00009 0.00000 0.00010 2.10676 A56 2.08034 -0.00001 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2.08459 A75 2.09213 -0.00001 -0.00005 0.00001 -0.00004 2.09209 A76 2.10155 -0.00000 -0.00009 0.00000 -0.00009 2.10147 A77 2.08550 -0.00000 0.00001 0.00001 0.00002 2.08552 A78 2.09614 0.00001 0.00007 -0.00001 0.00006 2.09620 A79 2.08564 -0.00001 -0.00001 0.00001 -0.00000 2.08564 A80 2.09915 0.00001 0.00004 -0.00001 0.00004 2.09919 A81 2.09837 0.00000 -0.00003 0.00000 -0.00003 2.09834 A82 2.09950 0.00001 0.00007 -0.00001 0.00006 2.09956 A83 2.09667 -0.00001 -0.00002 -0.00000 -0.00002 2.09665 A84 2.08699 -0.00001 -0.00005 0.00001 -0.00004 2.08695 A85 2.10924 -0.00001 -0.00010 0.00000 -0.00010 2.10914 A86 2.08463 0.00002 0.00006 -0.00000 0.00006 2.08468 A87 2.08922 -0.00001 0.00005 -0.00000 0.00005 2.08927 D1 -0.00821 0.00000 0.00026 0.00006 0.00032 -0.00789 D2 3.12649 -0.00003 -0.00109 -0.00007 -0.00116 3.12533 D3 3.04531 0.00002 0.00128 -0.00003 0.00125 3.04655 D4 -0.10318 -0.00001 -0.00007 -0.00016 -0.00023 -0.10341 D5 0.00335 -0.00000 -0.00010 -0.00003 -0.00013 0.00322 D6 -3.13824 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-0.00001 -0.00050 0.00004 -0.00046 -0.00084 D43 -0.01509 0.00000 0.00009 -0.00001 0.00008 -0.01502 D44 3.11216 0.00000 0.00015 -0.00004 0.00010 3.11226 D45 -0.00774 -0.00000 -0.00008 -0.00003 -0.00012 -0.00786 D46 3.13590 -0.00000 -0.00002 -0.00003 -0.00004 3.13586 D47 3.12964 0.00001 0.00017 -0.00001 0.00016 3.12980 D48 -0.00990 0.00001 0.00023 0.00000 0.00023 -0.00966 D49 -0.00435 0.00000 0.00009 0.00001 0.00011 -0.00424 D50 -3.13909 0.00000 0.00009 0.00002 0.00010 -3.13899 D51 3.13518 0.00000 0.00003 0.00001 0.00003 3.13521 D52 0.00044 0.00000 0.00002 0.00001 0.00003 0.00047 D53 0.00652 -0.00000 -0.00001 0.00001 -0.00001 0.00651 D54 -3.12661 -0.00000 -0.00021 0.00003 -0.00018 -3.12679 D55 3.14126 0.00000 -0.00001 0.00000 -0.00000 3.14126 D56 0.00814 -0.00000 -0.00020 0.00002 -0.00018 0.00796 D57 0.00338 -0.00000 -0.00008 -0.00001 -0.00009 0.00329 D58 -3.12384 0.00000 -0.00013 0.00003 -0.00011 -3.12395 D59 3.13655 0.00000 0.00011 -0.00003 0.00009 3.13664 D60 0.00933 0.00000 0.00006 0.00001 0.00007 0.00940 D61 -3.12233 -0.00004 -0.00167 0.00004 -0.00163 -3.12396 D62 0.00725 -0.00002 -0.00127 0.00006 -0.00121 0.00604 D63 0.01578 -0.00002 -0.00080 -0.00001 -0.00080 0.01497 D64 -3.13783 0.00001 -0.00039 0.00001 -0.00038 -3.13822 D65 3.13540 0.00003 0.00152 -0.00003 0.00149 3.13689 D66 -0.00831 0.00002 0.00082 -0.00006 0.00076 -0.00755 D67 -0.00274 0.00001 0.00065 0.00002 0.00067 -0.00207 D68 3.13673 -0.00000 -0.00005 -0.00001 -0.00006 3.13667 D69 -0.01743 0.00001 0.00028 -0.00001 0.00027 -0.01716 D70 3.12982 0.00001 0.00016 0.00002 0.00018 3.13000 D71 3.13619 -0.00001 -0.00012 -0.00003 -0.00015 3.13604 D72 0.00026 -0.00001 -0.00025 0.00000 -0.00024 0.00002 D73 0.00576 0.00001 0.00039 0.00002 0.00041 0.00617 D74 -3.13308 -0.00000 0.00015 -0.00001 0.00013 -3.13294 D75 -3.14153 0.00001 0.00052 -0.00001 0.00051 -3.14102 D76 0.00282 -0.00000 0.00028 -0.00005 0.00023 0.00305 D77 0.00725 -0.00001 -0.00054 -0.00001 -0.00055 0.00670 D78 -3.13639 -0.00001 -0.00041 0.00001 -0.00041 -3.13679 D79 -3.13711 -0.00000 -0.00030 0.00003 -0.00027 -3.13738 D80 0.00245 0.00000 -0.00017 0.00004 -0.00013 0.00232 D81 -0.00872 0.00000 0.00002 -0.00001 0.00000 -0.00872 D82 3.13501 0.00002 0.00072 0.00002 0.00074 3.13575 D83 3.13490 -0.00000 -0.00011 -0.00003 -0.00014 3.13476 D84 -0.00455 0.00001 0.00059 0.00001 0.00060 -0.00395 D85 3.13540 0.00003 0.00152 -0.00003 0.00149 3.13689 D86 -0.00831 0.00002 0.00082 -0.00006 0.00076 -0.00755 D87 -0.00274 0.00001 0.00065 0.00002 0.00067 -0.00207 D88 3.13673 -0.00000 -0.00005 -0.00001 -0.00006 3.13667 D89 -3.12233 -0.00004 -0.00167 0.00004 -0.00163 -3.12396 D90 0.00725 -0.00002 -0.00127 0.00006 -0.00121 0.00604 D91 0.01578 -0.00002 -0.00080 -0.00001 -0.00080 0.01497 D92 -3.13783 0.00001 -0.00039 0.00001 -0.00038 -3.13822 D93 -0.00872 0.00000 0.00002 -0.00001 0.00000 -0.00872 D94 3.13490 -0.00000 -0.00011 -0.00003 -0.00014 3.13476 D95 3.13501 0.00002 0.00072 0.00002 0.00074 3.13575 D96 -0.00455 0.00001 0.00059 0.00001 0.00060 -0.00395 D97 0.00725 -0.00001 -0.00054 -0.00001 -0.00055 0.00670 D98 -3.13711 -0.00000 -0.00030 0.00003 -0.00027 -3.13738 D99 -3.13639 -0.00001 -0.00041 0.00001 -0.00041 -3.13679 D100 0.00245 0.00000 -0.00017 0.00004 -0.00013 0.00232 D101 0.00576 0.00001 0.00039 0.00002 0.00041 0.00617 D102 -3.14153 0.00001 0.00052 -0.00001 0.00051 -3.14102 D103 -3.13308 -0.00000 0.00015 -0.00001 0.00013 -3.13294 D104 0.00282 -0.00000 0.00028 -0.00005 0.00023 0.00305 D105 -0.01743 0.00001 0.00028 -0.00001 0.00027 -0.01716 D106 3.13619 -0.00001 -0.00012 -0.00003 -0.00015 3.13604 D107 3.12982 0.00001 0.00016 0.00002 0.00018 3.13000 D108 0.00026 -0.00001 -0.00025 0.00000 -0.00024 0.00002 D109 3.13013 0.00002 0.00064 -0.00005 0.00059 3.13072 D110 -0.00727 0.00001 0.00039 -0.00008 0.00031 -0.00696 D111 0.01725 -0.00000 -0.00001 0.00003 0.00002 0.01727 D112 -3.12015 -0.00001 -0.00026 0.00001 -0.00025 -3.12041 D113 -3.12764 -0.00001 -0.00056 0.00007 -0.00048 -3.12812 D114 -0.00038 -0.00001 -0.00050 0.00004 -0.00046 -0.00084 D115 -0.01509 0.00000 0.00009 -0.00001 0.00008 -0.01502 D116 3.11216 0.00000 0.00015 -0.00004 0.00010 3.11226 D117 -0.00774 -0.00000 -0.00008 -0.00003 -0.00012 -0.00786 D118 3.13590 -0.00000 -0.00002 -0.00003 -0.00004 3.13586 D119 3.12964 0.00001 0.00017 -0.00001 0.00016 3.12980 D120 -0.00990 0.00001 0.00023 0.00000 0.00023 -0.00966 D121 -0.00435 0.00000 0.00009 0.00001 0.00011 -0.00424 D122 -3.13909 0.00000 0.00009 0.00002 0.00010 -3.13899 D123 3.13518 0.00000 0.00003 0.00001 0.00003 3.13521 D124 0.00044 0.00000 0.00002 0.00001 0.00003 0.00047 D125 0.00652 -0.00000 -0.00001 0.00001 -0.00001 0.00651 D126 -3.12661 -0.00000 -0.00021 0.00003 -0.00018 -3.12679 D127 3.14126 0.00000 -0.00001 0.00000 -0.00000 3.14126 D128 0.00814 -0.00000 -0.00020 0.00002 -0.00018 0.00796 D129 0.00338 -0.00000 -0.00008 -0.00001 -0.00009 0.00329 D130 -3.12384 0.00000 -0.00013 0.00003 -0.00011 -3.12395 D131 3.13655 0.00000 0.00011 -0.00003 0.00009 3.13664 D132 0.00933 0.00000 0.00006 0.00001 0.00007 0.00940 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.020212 0.001800 NO RMS Displacement 0.005664 0.001200 NO Predicted change in Energy=-1.963156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000020 -0.001340 0.000685 2 6 0 -0.000464 -0.000998 1.360096 3 6 0 1.431454 0.000989 1.873967 4 6 0 2.295448 0.015310 0.824535 5 6 0 1.449908 0.011872 -0.429480 6 8 0 1.860884 0.018517 -1.574705 7 6 0 3.760623 0.128029 0.781377 8 6 0 4.496190 -0.550605 -0.209114 9 6 0 5.884616 -0.439361 -0.265805 10 6 0 6.567624 0.356037 0.655217 11 6 0 5.848809 1.046451 1.634462 12 6 0 4.462420 0.936203 1.696584 13 1 0 3.912304 1.489447 2.450565 14 1 0 6.369117 1.679747 2.348367 15 1 0 7.649891 0.443167 0.607570 16 1 0 6.433409 -0.975984 -1.035318 17 1 0 3.973662 -1.161958 -0.935447 18 6 0 1.777061 -0.021078 3.310367 19 6 0 1.230933 0.913143 4.207945 20 6 0 1.583307 0.892160 5.556999 21 6 0 2.469931 -0.072991 6.037554 22 6 0 3.009368 -1.014847 5.158107 23 6 0 2.670959 -0.986719 3.806954 24 1 0 3.095456 -1.716200 3.124017 25 1 0 3.696880 -1.772530 5.524386 26 1 0 2.737291 -0.092983 7.090637 27 1 0 1.159302 1.628991 6.233867 28 1 0 0.536718 1.664158 3.844060 29 6 0 -1.180586 0.007575 2.249149 30 6 0 -2.189826 0.971351 2.073971 31 6 0 -3.310212 0.986833 2.901873 32 6 0 -3.449552 0.034002 3.913904 33 6 0 -2.456123 -0.929422 4.096835 34 6 0 -1.326319 -0.937834 3.279506 35 1 0 -0.556368 -1.687624 3.432344 36 1 0 -2.556510 -1.674734 4.881236 37 1 0 -4.325552 0.044151 4.556854 38 1 0 -4.076537 1.743242 2.755213 39 1 0 -2.085932 1.709376 1.284498 40 6 0 -1.103028 -0.108202 -0.965368 41 6 0 -1.043491 0.583289 -2.190509 42 6 0 -2.078663 0.477758 -3.118193 43 6 0 -3.188498 -0.324543 -2.849823 44 6 0 -3.253770 -1.027636 -1.644134 45 6 0 -2.223620 -0.923149 -0.713564 46 1 0 -2.276378 -1.486142 0.212422 47 1 0 -4.106937 -1.666314 -1.430497 48 1 0 -3.993207 -0.407184 -3.575617 49 1 0 -2.014947 1.024285 -4.055495 50 1 0 -0.180628 1.200146 -2.412552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359410 0.000000 3 C 2.357606 1.521334 0.000000 4 C 2.438889 2.357606 1.359410 0.000000 5 C 1.512450 2.303546 2.303546 1.512450 0.000000 6 O 2.438280 3.475349 3.475349 2.438280 1.216752 7 C 3.843000 3.807537 2.575833 1.470138 2.611335 8 C 4.534491 4.794204 3.746477 2.496389 3.105604 9 C 5.906929 6.121265 4.960160 3.778584 4.460610 10 C 6.609847 6.615445 5.290714 4.289085 5.242713 11 C 6.162458 5.948649 4.545699 3.787560 4.967952 12 C 4.865021 4.572626 3.176924 2.510833 3.801285 13 H 4.850838 4.326697 2.950015 2.726037 4.067098 14 H 6.993108 6.661317 5.236774 4.656951 5.890404 15 H 7.686809 7.700098 6.361465 5.375890 6.300896 16 H 6.588796 6.934214 5.868387 4.643752 5.116462 17 H 4.244234 4.734029 3.963341 2.701833 2.828996 18 C 3.756647 2.638855 1.477558 2.539569 3.754274 19 C 4.478009 3.234539 2.513900 3.658792 4.729266 20 C 5.846186 4.573845 3.792357 4.865411 6.052325 21 C 6.523004 5.290241 4.291779 5.216685 6.547532 22 C 6.056617 4.950947 3.782501 4.511180 5.891281 23 C 4.753187 3.754367 2.499677 3.168579 4.520567 24 H 4.719949 3.954499 2.698197 2.987600 4.280351 25 H 6.878623 5.843800 4.647912 5.220056 6.609198 26 H 7.600571 6.351603 5.378447 6.282593 7.630236 27 H 6.546340 5.268356 4.661887 5.758095 6.862924 28 H 4.222973 3.038320 2.729094 3.863853 4.671950 29 C 2.539569 1.477558 2.638855 3.756647 3.754274 30 C 3.168579 2.499677 3.754367 4.753187 4.520567 31 C 4.511180 3.782501 4.950947 6.056617 5.891281 32 C 5.216685 4.291779 5.290241 6.523004 6.547532 33 C 4.865411 3.792357 4.573845 5.846186 6.052325 34 C 3.658792 2.513900 3.234539 4.478009 4.729266 35 H 3.863853 2.729094 3.038320 4.222973 4.671950 36 H 5.758095 4.661887 5.268356 6.546340 6.862924 37 H 6.282593 5.378447 6.351603 7.600571 7.630236 38 H 5.220056 4.647912 5.843800 6.878623 6.609198 39 H 2.987600 2.698197 3.954499 4.719949 4.280351 40 C 1.470138 2.575833 3.807537 3.843000 2.611335 41 C 2.496389 3.746477 4.794204 4.534491 3.105604 42 C 3.778584 4.960160 6.121265 5.906929 4.460610 43 C 4.289085 5.290714 6.615445 6.609847 5.242713 44 C 3.787560 4.545699 5.948649 6.162458 4.967952 45 C 2.510833 3.176924 4.572626 4.865021 3.801285 46 H 2.726037 2.950015 4.326697 4.850838 4.067098 47 H 4.656951 5.236774 6.661317 6.993108 5.890404 48 H 5.375890 6.361465 7.700098 7.686809 6.300896 49 H 4.643752 5.868387 6.934214 6.588796 5.116462 50 H 2.701833 3.963341 4.734029 4.244234 2.828996 6 7 8 9 10 6 O 0.000000 7 C 3.028551 0.000000 8 C 3.022181 1.408076 0.000000 9 C 4.255971 2.435133 1.394028 0.000000 10 C 5.219183 2.819071 2.420725 1.395508 0.000000 11 C 5.221010 2.435524 2.789075 2.412454 1.397242 12 C 4.279190 1.408286 2.417318 2.786717 2.419282 13 H 4.751290 2.159319 3.402445 3.871561 3.399797 14 H 6.202769 3.415776 3.875956 3.399891 2.158325 15 H 6.201230 3.905884 3.405934 2.158202 1.086813 16 H 4.710409 3.415115 2.148575 1.086870 2.156433 17 H 2.503199 2.157994 1.083673 2.149956 3.400465 18 C 4.885952 3.217536 4.478930 5.462232 5.490131 19 C 5.885256 4.330947 5.684618 6.595489 6.435256 20 C 7.190376 5.303882 6.619254 7.360656 7.011299 21 C 7.637133 5.416059 6.584429 7.178206 6.778253 22 C 6.907794 4.585446 5.588669 6.165798 5.900553 23 C 5.534346 3.403549 4.432885 5.216758 5.188491 24 H 5.158624 3.054765 3.798741 4.571720 4.737625 25 H 7.548233 5.110022 5.916504 6.331654 6.039932 26 H 8.710262 6.395530 7.522600 8.008924 7.502512 27 H 8.003726 6.224902 7.576112 8.297735 7.873480 28 H 5.815889 4.704602 6.083652 7.065111 6.946346 29 C 4.885952 5.156007 6.211313 7.512778 7.918132 30 C 5.534346 6.147343 7.227146 8.524158 8.892941 31 C 6.907794 7.431739 8.542943 9.829195 10.149729 32 C 7.637133 7.861818 8.970834 10.238200 10.538813 33 C 7.190376 7.124492 8.186535 9.425535 9.742954 34 C 5.885256 5.766601 6.798679 8.050795 8.418749 35 H 5.815889 5.381508 6.330985 7.531317 7.914559 36 H 8.003726 7.743704 8.770171 9.963472 10.258318 37 H 8.710262 8.924544 10.044467 11.302184 11.575031 38 H 7.548233 8.241724 9.356314 10.635548 10.937664 39 H 5.158624 6.077499 7.117775 8.399413 8.781319 40 C 3.028551 5.173202 5.667352 7.030378 7.853707 41 C 3.022181 5.667352 5.991637 7.262848 8.128892 42 C 4.255971 7.030378 7.262848 8.508292 9.434603 43 C 5.219183 7.853707 8.128892 9.434603 10.388957 44 C 5.221010 7.511350 7.896121 9.260451 10.181422 45 C 4.279190 6.257074 6.749007 8.134987 8.988651 46 H 4.751290 6.274921 6.849861 8.241739 9.044671 47 H 6.202769 8.367230 8.760729 10.133757 11.062837 48 H 6.201230 8.910204 9.133662 10.417643 11.402352 49 H 4.710409 7.586555 7.724625 8.882967 9.813149 50 H 2.503199 5.184986 5.458287 6.639555 7.460740 11 12 13 14 15 11 C 0.000000 12 C 1.392153 0.000000 13 H 2.147632 1.084986 0.000000 14 H 1.086942 2.147829 2.466290 0.000000 15 H 2.159248 3.404263 4.296614 2.489957 0.000000 16 H 3.399959 3.873570 4.958397 4.301902 2.488553 17 H 3.872684 3.401287 4.301023 4.959529 4.297905 18 C 4.530719 3.275948 2.753218 4.990514 6.481572 19 C 5.288229 4.092673 3.257339 5.517848 7.374727 20 C 5.796949 4.816019 3.928220 5.815462 7.842314 21 C 5.661908 4.881855 4.169910 5.646755 7.522176 22 C 4.972671 4.230851 3.797047 5.142313 6.660904 23 C 4.353417 3.370553 3.084174 4.786845 6.088546 24 H 4.175161 3.307779 3.375938 4.780266 5.633671 25 H 5.263931 4.751353 4.487235 5.398719 6.686605 26 H 6.383549 5.755962 5.041329 6.230718 8.151763 27 H 6.594343 5.654863 4.681011 6.499373 8.671167 28 H 5.786381 4.533509 3.656081 6.021147 7.909672 29 C 7.132286 5.745537 5.307923 7.733306 8.992322 30 C 8.050992 6.663035 6.135653 8.592591 9.962396 31 C 9.246489 7.865690 7.254035 9.719871 11.210854 32 C 9.627068 8.266183 7.645692 10.077978 11.588654 33 C 8.884776 7.556983 7.008423 9.367484 10.779169 34 C 7.624043 6.287063 5.832839 8.181594 9.466718 35 H 7.192624 5.923307 5.570161 7.776666 8.936571 36 H 9.412533 8.137836 7.600379 9.865839 11.265893 37 H 10.633091 9.284684 8.624825 11.042125 12.616152 38 H 10.012697 8.642094 7.998675 10.453766 11.992151 39 H 7.970073 6.606703 6.114484 8.521769 9.841126 40 C 7.511350 6.257074 6.274921 8.367230 8.910204 41 C 7.896121 6.749007 6.849861 8.760729 9.133662 42 C 9.260451 8.134987 8.241739 10.133757 10.417643 43 C 10.181422 8.988651 9.044671 11.062837 11.402352 44 C 9.894846 8.634620 8.628725 10.764290 11.230462 45 C 8.634620 7.346368 7.313131 9.486074 10.054771 46 H 8.628725 7.313131 7.222410 9.451439 10.119743 47 H 10.764290 9.486074 9.451439 11.628570 12.117204 48 H 11.230462 10.054771 10.119743 12.117204 12.400963 49 H 9.706429 8.663167 8.813484 10.570317 10.746673 50 H 7.263337 6.205849 6.362837 8.111444 8.426814 16 17 18 19 20 16 H 0.000000 17 H 2.468788 0.000000 18 C 6.440372 4.914632 0.000000 19 C 7.624065 6.187333 1.405942 0.000000 20 C 8.394766 7.216998 2.432879 1.394472 0.000000 21 C 8.157823 7.215941 2.814305 2.419720 1.395905 22 C 7.077010 6.171135 2.433167 2.789764 2.414423 23 C 6.132189 4.921190 1.406456 2.417426 2.788518 24 H 5.384228 4.190188 2.155535 3.400705 3.874215 25 H 7.152117 6.494525 3.413967 3.876436 3.401298 26 H 8.970625 8.190808 3.900981 3.404602 2.157366 27 H 9.351104 8.192014 3.413386 2.149867 1.086670 28 H 8.096273 6.530177 2.159467 1.085527 2.150695 29 C 8.350331 6.170554 3.142400 3.236103 4.400394 30 C 9.371231 7.183049 4.271976 4.032224 5.135590 31 C 10.690756 8.508651 5.202220 4.725807 5.568230 32 C 11.098999 8.947102 5.261632 4.771404 5.363382 33 C 10.264742 8.168235 4.400394 4.123321 4.665536 34 C 8.878769 6.775387 3.236103 3.290541 4.123321 35 H 8.326068 6.314673 2.870042 3.249615 3.968331 36 H 10.784827 8.760130 4.897146 4.636287 4.917691 37 H 12.168332 10.024821 6.228954 5.634839 6.052604 38 H 11.498750 9.320239 6.138862 5.564956 6.372455 39 H 9.228861 7.063384 4.692689 4.492452 5.690819 40 C 7.586555 5.184986 5.156007 5.766601 7.124492 41 C 7.724625 5.458287 6.211313 6.798679 8.186535 42 C 8.882967 6.639555 7.512778 8.050795 9.425535 43 C 9.813149 7.460740 7.918132 8.418749 9.742954 44 C 9.706429 7.263337 7.132286 7.624043 8.884776 45 C 8.663167 6.205849 5.745537 6.287063 7.556983 46 H 8.813484 6.362837 5.307923 5.832839 7.008423 47 H 10.570317 8.111444 7.733306 8.181594 9.367484 48 H 10.746673 8.426814 8.992322 9.466718 10.779169 49 H 9.192239 7.097732 8.350331 8.878769 10.264742 50 H 7.097732 5.001950 6.170554 6.775387 8.168235 21 22 23 24 25 21 C 0.000000 22 C 1.396965 0.000000 23 C 2.418861 1.393171 0.000000 24 H 3.402957 2.153330 1.085700 0.000000 25 H 2.158050 1.086700 2.149322 2.475208 0.000000 26 H 1.086675 2.158363 3.403782 4.300836 2.488942 27 H 2.157089 3.401453 3.875172 4.960864 4.302675 28 H 3.400943 3.875278 3.403456 4.300282 4.961950 29 C 5.261632 5.202220 4.271976 4.692689 6.138862 30 C 6.205963 6.363057 5.519466 6.021606 7.354424 31 C 6.660764 7.002457 6.363057 6.956171 7.974397 32 C 6.289802 6.660764 6.205963 6.820870 7.545111 33 C 5.363382 5.568230 5.135590 5.690819 6.372455 34 C 4.771404 4.725807 4.032224 4.492452 5.564956 35 H 4.307278 4.018128 3.323739 3.664928 4.740671 36 H 5.400718 5.611694 5.380881 5.918975 6.287138 37 H 6.955917 7.435323 7.111696 7.760362 8.282263 38 H 7.545111 7.974397 7.354424 7.971276 8.969671 39 H 6.820870 6.956171 6.021606 6.478054 7.971276 40 C 7.861818 7.431739 6.147343 6.077499 8.241724 41 C 8.970834 8.542943 7.227146 7.117775 9.356314 42 C 10.238200 9.829195 8.524158 8.399413 10.635548 43 C 10.538813 10.149729 8.892941 8.781319 10.937664 44 C 9.627068 9.246489 8.050992 7.970073 10.012697 45 C 8.266183 7.865690 6.663035 6.606703 8.642094 46 H 7.645692 7.254035 6.135653 6.114484 7.998675 47 H 10.077978 9.719871 8.592591 8.521769 10.453766 48 H 11.588654 11.210854 9.962396 9.841126 11.992151 49 H 11.098999 10.690756 9.371231 9.228861 11.498750 50 H 8.947102 8.508651 7.183049 7.063384 9.320239 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.297711 2.469822 0.000000 29 C 6.228954 4.897146 2.870042 0.000000 30 C 7.111696 5.380881 3.323739 1.406456 0.000000 31 C 7.435323 5.611694 4.018128 2.433167 1.393171 32 C 6.955917 5.400718 4.307278 2.814305 2.418861 33 C 6.052604 4.917691 3.968331 2.432879 2.788518 34 C 5.634839 4.636287 3.249615 1.405942 2.417426 35 H 5.174376 4.668189 3.549478 2.159467 3.403456 36 H 5.950439 5.152812 4.668189 3.413386 3.875172 37 H 7.504839 5.950439 5.174376 3.900981 3.403782 38 H 8.282263 6.287138 4.740671 3.413967 2.149322 39 H 7.760362 5.918975 3.664928 2.155535 1.085700 40 C 8.924544 7.743704 5.381508 3.217536 3.403549 41 C 10.044467 8.770171 6.330985 4.478930 4.432885 42 C 11.302184 9.963472 7.531317 5.462232 5.216758 43 C 11.575031 10.258318 7.914559 5.490131 5.188491 44 C 10.633091 9.412533 7.192624 4.530719 4.353417 45 C 9.284684 8.137836 5.923307 3.275948 3.370553 46 H 8.624825 7.600379 5.570161 2.753218 3.084174 47 H 11.042125 9.865839 7.776666 4.990514 4.786845 48 H 12.616152 11.265893 8.936571 6.481572 6.088546 49 H 12.168332 10.784827 8.326068 6.440372 6.132189 50 H 10.024821 8.760130 6.314673 4.914632 4.921190 31 32 33 34 35 31 C 0.000000 32 C 1.396965 0.000000 33 C 2.414423 1.395905 0.000000 34 C 2.789764 2.419720 1.394472 0.000000 35 H 3.875278 3.400943 2.150695 1.085527 0.000000 36 H 3.401453 2.157089 1.086670 2.149867 2.469822 37 H 2.158363 1.086675 2.157366 3.404602 4.297711 38 H 1.086700 2.158050 3.401298 3.876436 4.961950 39 H 2.153330 3.402957 3.874215 3.400705 4.300282 40 C 4.585446 5.416059 5.303882 4.330947 4.704602 41 C 5.588669 6.584429 6.619254 5.684618 6.083652 42 C 6.165798 7.178206 7.360656 6.595489 7.065111 43 C 5.900553 6.778253 7.011299 6.435256 6.946346 44 C 4.972671 5.661908 5.796949 5.288229 5.786381 45 C 4.230851 4.881855 4.816019 4.092673 4.533509 46 H 3.797047 4.169910 3.928220 3.257339 3.656081 47 H 5.142313 5.646755 5.815462 5.517848 6.021147 48 H 6.660904 7.522176 7.842314 7.374727 7.909672 49 H 7.077010 8.157823 8.394766 7.624065 8.096273 50 H 6.171135 7.215941 7.216998 6.187333 6.530177 36 37 38 39 40 36 H 0.000000 37 H 2.487830 0.000000 38 H 4.302675 2.488942 0.000000 39 H 4.960864 4.300836 2.475208 0.000000 40 C 6.224902 6.395530 5.110022 3.054765 0.000000 41 C 7.576112 7.522600 5.916504 3.798741 1.408076 42 C 8.297735 8.008924 6.331654 4.571720 2.435133 43 C 7.873480 7.502512 6.039932 4.737625 2.819071 44 C 6.594343 6.383549 5.263931 4.175161 2.435524 45 C 5.654863 5.755962 4.751353 3.307779 1.408286 46 H 4.681011 5.041329 4.487235 3.375938 2.159319 47 H 6.499373 6.230718 5.398719 4.780266 3.415776 48 H 8.671167 8.151763 6.686605 5.633671 3.905884 49 H 9.351104 8.970625 7.152117 5.384228 3.415115 50 H 8.192014 8.190808 6.494525 4.190188 2.157994 41 42 43 44 45 41 C 0.000000 42 C 1.394028 0.000000 43 C 2.420725 1.395508 0.000000 44 C 2.789075 2.412454 1.397242 0.000000 45 C 2.417318 2.786717 2.419282 1.392153 0.000000 46 H 3.402445 3.871561 3.399797 2.147632 1.084986 47 H 3.875956 3.399891 2.158325 1.086942 2.147829 48 H 3.405934 2.158202 1.086813 2.159248 3.404263 49 H 2.148575 1.086870 2.156433 3.399959 3.873570 50 H 1.083673 2.149956 3.400465 3.872684 3.401287 46 47 48 49 50 46 H 0.000000 47 H 2.466290 0.000000 48 H 4.296614 2.489957 0.000000 49 H 4.958397 4.301902 2.488553 0.000000 50 H 4.301023 4.959529 4.297905 2.468788 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468444 -1.125880 1.037004 2 6 0 0.296080 -0.700679 -0.242641 3 6 0 -0.296080 0.700679 -0.242641 4 6 0 -0.468444 1.125880 1.037004 5 6 0 -0.000000 -0.000000 1.931689 6 8 0 -0.000000 -0.000000 3.148441 7 6 0 -0.900116 2.424932 1.573126 8 6 0 -1.670504 2.486834 2.750133 9 6 0 -2.073478 3.714626 3.273061 10 6 0 -1.710487 4.904777 2.641222 11 6 0 -0.934009 4.858459 1.480523 12 6 0 -0.531560 3.634519 0.953176 13 1 0 0.084997 3.610204 0.060730 14 1 0 -0.633850 5.779632 0.987786 15 1 0 -2.023780 5.860912 3.052096 16 1 0 -2.672270 3.739424 4.179769 17 1 0 -1.948062 1.568417 3.253938 18 6 0 -0.626622 1.440838 -1.477989 19 6 0 0.320938 1.613665 -2.502163 20 6 0 0.000000 2.332768 -3.653007 21 6 0 -1.276967 2.873980 -3.811113 22 6 0 -2.231391 2.698054 -2.806306 23 6 0 -1.908765 1.993174 -1.648730 24 1 0 -2.650224 1.862152 -0.866544 25 1 0 -3.229320 3.112112 -2.922974 26 1 0 -1.527974 3.427236 -4.712094 27 1 0 0.748816 2.465186 -4.429274 28 1 0 1.314898 1.191949 -2.390048 29 6 0 0.626622 -1.440838 -1.477989 30 6 0 1.908765 -1.993174 -1.648730 31 6 0 2.231391 -2.698054 -2.806306 32 6 0 1.276967 -2.873980 -3.811113 33 6 0 -0.000000 -2.332768 -3.653007 34 6 0 -0.320938 -1.613665 -2.502163 35 1 0 -1.314898 -1.191949 -2.390048 36 1 0 -0.748816 -2.465186 -4.429274 37 1 0 1.527974 -3.427236 -4.712094 38 1 0 3.229320 -3.112112 -2.922974 39 1 0 2.650224 -1.862152 -0.866544 40 6 0 0.900116 -2.424932 1.573126 41 6 0 1.670504 -2.486834 2.750133 42 6 0 2.073478 -3.714626 3.273061 43 6 0 1.710487 -4.904777 2.641222 44 6 0 0.934009 -4.858459 1.480523 45 6 0 0.531560 -3.634519 0.953176 46 1 0 -0.084997 -3.610204 0.060730 47 1 0 0.633850 -5.779632 0.987786 48 1 0 2.023780 -5.860912 3.052096 49 1 0 2.672270 -3.739424 4.179769 50 1 0 1.948062 -1.568417 3.253938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2043031 0.1356786 0.0867310 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.9111181206 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001138 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) 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) = -1192.33855918 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002431 0.000000741 0.000000995 2 6 -0.000000297 0.000001366 -0.000000365 3 6 0.000000467 -0.000001363 -0.000000107 4 6 0.000001246 -0.000000760 0.000002306 5 6 -0.000000627 -0.000000010 0.000001748 6 8 0.000000660 0.000000011 -0.000001838 7 6 0.000000381 0.000001690 -0.000005073 8 6 -0.000000738 -0.000000265 0.000000356 9 6 -0.000000584 -0.000000074 0.000000496 10 6 -0.000000300 -0.000000602 -0.000000553 11 6 -0.000000291 -0.000000294 0.000000544 12 6 -0.000000282 0.000000127 0.000002469 13 1 0.000000161 -0.000000455 0.000000431 14 1 0.000000143 -0.000000534 -0.000000199 15 1 0.000000206 -0.000000519 -0.000000453 16 1 0.000000255 -0.000000084 0.000000276 17 1 0.000000024 -0.000000191 0.000000688 18 6 -0.000000121 -0.000002971 -0.000000601 19 6 0.000000674 0.000001756 -0.000002237 20 6 -0.000000073 -0.000000199 0.000001661 21 6 -0.000001673 -0.000000078 0.000000923 22 6 -0.000000227 -0.000000443 -0.000001519 23 6 0.000002526 0.000001263 0.000001595 24 1 -0.000000455 0.000000002 -0.000000386 25 1 -0.000000286 -0.000000412 -0.000000006 26 1 0.000000733 0.000000061 -0.000000445 27 1 -0.000000094 -0.000000061 -0.000000241 28 1 0.000000495 -0.000000881 0.000000879 29 6 0.000000465 0.000002976 -0.000000356 30 6 -0.000002959 -0.000001270 -0.000000388 31 6 0.000001139 0.000000457 -0.000001023 32 6 0.000000704 0.000000062 0.000001777 33 6 -0.000001001 0.000000182 0.000001330 34 6 0.000000909 -0.000001731 -0.000002174 35 1 -0.000000944 0.000000873 0.000000373 36 1 0.000000225 0.000000063 -0.000000126 37 1 -0.000000283 -0.000000054 -0.000000810 38 1 0.000000223 0.000000411 0.000000181 39 1 0.000000597 0.000000000 -0.000000008 40 6 0.000002938 -0.000001636 -0.000004175 41 6 0.000000342 0.000000258 0.000000747 42 6 0.000000135 0.000000067 0.000000755 43 6 0.000000581 0.000000607 -0.000000230 44 6 -0.000000122 0.000000287 0.000000608 45 6 -0.000001352 -0.000000154 0.000002083 46 1 -0.000000400 0.000000451 0.000000236 47 1 0.000000014 0.000000537 -0.000000239 48 1 0.000000127 0.000000525 -0.000000476 49 1 -0.000000373 0.000000082 0.000000052 50 1 -0.000000456 0.000000184 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005073 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002146 RMS 0.000000571 Search for a local minimum. Step number 9 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 DE= -1.81D-06 DEPred=-1.96D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4090D-02 5.4212D-02 Trust test= 9.23D-01 RLast= 1.81D-02 DXMaxT set to 5.42D-02 ITU= 1 -1 1 -1 1 -1 1 -1 0 Eigenvalues --- 0.00599 0.00715 0.01058 0.01061 0.01161 Eigenvalues --- 0.01210 0.01442 0.01490 0.01495 0.01718 Eigenvalues --- 0.01732 0.01754 0.01888 0.01901 0.01983 Eigenvalues --- 0.02003 0.02026 0.02052 0.02068 0.02074 Eigenvalues --- 0.02080 0.02086 0.02088 0.02095 0.02117 Eigenvalues --- 0.02122 0.02129 0.02130 0.02131 0.02135 Eigenvalues --- 0.02136 0.02136 0.02137 0.02146 0.02149 Eigenvalues --- 0.02149 0.02152 0.02153 0.02156 0.02157 Eigenvalues --- 0.02158 0.02158 0.02163 0.02164 0.02242 Eigenvalues --- 0.02338 0.02682 0.15748 0.15995 0.15998 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 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16065 0.21585 0.21929 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22013 Eigenvalues --- 0.22754 0.23465 0.23470 0.23500 0.24000 Eigenvalues --- 0.24702 0.24858 0.24989 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25105 0.26785 0.29960 Eigenvalues --- 0.30632 0.30664 0.33082 0.34835 0.35114 Eigenvalues --- 0.35168 0.35169 0.35176 0.35176 0.35183 Eigenvalues --- 0.35184 0.35194 0.35195 0.35199 0.35199 Eigenvalues --- 0.35200 0.35201 0.35303 0.35307 0.35327 Eigenvalues --- 0.35393 0.35405 0.35544 0.35558 0.35723 Eigenvalues --- 0.36081 0.37661 0.41062 0.41209 0.41393 Eigenvalues --- 0.41581 0.41677 0.41752 0.41923 0.42241 Eigenvalues --- 0.44900 0.44926 0.45084 0.45188 0.45410 Eigenvalues --- 0.45433 0.45541 0.45650 0.46247 0.46317 Eigenvalues --- 0.46355 0.46431 0.46630 0.46667 0.46810 Eigenvalues --- 0.46817 0.49088 0.54600 0.96848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.43329763D-10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 39 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00171 0.00000 0.23922 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.75907 Iteration 1 RMS(Cart)= 0.00566695 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56891 -0.00000 0.00004 0.00000 0.00004 2.56895 R2 2.85812 0.00000 0.00023 0.00000 0.00023 2.85835 R3 2.77816 -0.00000 -0.00001 0.00000 -0.00001 2.77815 R4 2.87490 0.00000 -0.00062 0.00000 -0.00062 2.87428 R5 2.79218 0.00000 0.00020 0.00000 0.00020 2.79238 R6 2.56891 -0.00000 0.00004 0.00000 0.00004 2.56895 R7 2.79218 0.00000 0.00020 0.00000 0.00020 2.79238 R8 2.85812 0.00000 0.00023 0.00000 0.00023 2.85835 R9 2.77816 -0.00000 -0.00001 0.00000 -0.00001 2.77815 R10 2.29933 0.00000 -0.00002 0.00000 -0.00002 2.29930 R11 2.66088 -0.00000 0.00011 0.00000 0.00011 2.66099 R12 2.66128 0.00000 0.00006 0.00000 0.00006 2.66134 R13 2.63433 -0.00000 0.00001 0.00000 0.00001 2.63434 R14 2.04785 -0.00000 -0.00004 0.00000 -0.00004 2.04780 R15 2.63713 -0.00000 -0.00001 0.00000 -0.00001 2.63712 R16 2.05389 -0.00000 0.00001 0.00000 0.00001 2.05390 R17 2.64041 0.00000 0.00000 0.00000 0.00000 2.64041 R18 2.05378 0.00000 0.00001 0.00000 0.00001 2.05379 R19 2.63079 0.00000 -0.00005 0.00000 -0.00005 2.63074 R20 2.05402 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R21 2.05033 0.00000 -0.00008 0.00000 -0.00008 2.05025 R22 2.65684 0.00000 -0.00003 0.00000 -0.00003 2.65682 R23 2.65782 -0.00000 -0.00013 0.00000 -0.00013 2.65768 R24 2.63517 0.00000 -0.00004 0.00000 -0.00004 2.63514 R25 2.05135 -0.00000 0.00010 0.00000 0.00010 2.05145 R26 2.63788 -0.00000 0.00000 0.00000 0.00000 2.63788 R27 2.05351 -0.00000 0.00002 0.00000 0.00002 2.05352 R28 2.63988 0.00000 -0.00005 0.00000 -0.00005 2.63983 R29 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 R30 2.63271 -0.00000 0.00009 0.00000 0.00009 2.63280 R31 2.05357 0.00000 0.00002 0.00000 0.00002 2.05359 R32 2.05168 -0.00000 0.00009 0.00000 0.00009 2.05177 R33 2.65782 -0.00000 -0.00013 0.00000 -0.00013 2.65768 R34 2.65684 0.00000 -0.00003 0.00000 -0.00003 2.65682 R35 2.63271 -0.00000 0.00009 0.00000 0.00009 2.63280 R36 2.05168 -0.00000 0.00009 0.00000 0.00009 2.05177 R37 2.63988 0.00000 -0.00005 0.00000 -0.00005 2.63983 R38 2.05357 0.00000 0.00002 0.00000 0.00002 2.05359 R39 2.63788 -0.00000 0.00000 0.00000 0.00000 2.63788 R40 2.05352 -0.00000 0.00000 0.00000 0.00000 2.05352 R41 2.63517 0.00000 -0.00004 0.00000 -0.00004 2.63514 R42 2.05351 -0.00000 0.00002 0.00000 0.00002 2.05352 R43 2.05135 -0.00000 0.00010 0.00000 0.00010 2.05145 R44 2.66088 -0.00000 0.00011 0.00000 0.00011 2.66099 R45 2.66128 0.00000 0.00006 0.00000 0.00006 2.66134 R46 2.63433 -0.00000 0.00001 0.00000 0.00001 2.63434 R47 2.04785 -0.00000 -0.00004 0.00000 -0.00004 2.04780 R48 2.63713 -0.00000 -0.00001 0.00000 -0.00001 2.63712 R49 2.05389 -0.00000 0.00001 0.00000 0.00001 2.05390 R50 2.64041 0.00000 0.00000 0.00000 0.00000 2.64041 R51 2.05378 0.00000 0.00001 0.00000 0.00001 2.05379 R52 2.63079 0.00000 -0.00005 0.00000 -0.00005 2.63074 R53 2.05402 -0.00000 -0.00000 0.00000 -0.00000 2.05402 R54 2.05033 0.00000 -0.00008 0.00000 -0.00008 2.05025 A1 1.85952 -0.00000 -0.00030 0.00000 -0.00030 1.85921 A2 2.28748 0.00000 -0.00007 0.00000 -0.00007 2.28742 A3 2.13294 -0.00000 0.00029 0.00000 0.00029 2.13323 A4 1.91502 -0.00000 0.00024 0.00000 0.00024 1.91527 A5 2.21676 -0.00000 0.00019 0.00000 0.00019 2.21695 A6 2.15137 0.00000 -0.00043 0.00000 -0.00043 2.15095 A7 1.91502 -0.00000 0.00024 0.00000 0.00024 1.91527 A8 2.15137 0.00000 -0.00043 0.00000 -0.00043 2.15095 A9 2.21676 -0.00000 0.00019 0.00000 0.00019 2.21695 A10 1.85952 -0.00000 -0.00030 0.00000 -0.00030 1.85921 A11 2.28748 0.00000 -0.00007 0.00000 -0.00007 2.28742 A12 2.13294 -0.00000 0.00029 0.00000 0.00029 2.13323 A13 1.87564 0.00000 0.00012 0.00000 0.00012 1.87576 A14 2.20377 -0.00000 -0.00006 0.00000 -0.00006 2.20371 A15 2.20377 -0.00000 -0.00006 0.00000 -0.00006 2.20371 A16 2.09940 -0.00000 0.00032 0.00000 0.00032 2.09971 A17 2.11949 -0.00000 -0.00029 0.00000 -0.00029 2.11920 A18 2.06394 0.00000 -0.00004 0.00000 -0.00004 2.06390 A19 2.10649 -0.00000 -0.00009 0.00000 -0.00009 2.10641 A20 2.08459 -0.00000 0.00004 0.00000 0.00004 2.08463 A21 2.09209 0.00000 0.00005 0.00000 0.00005 2.09214 A22 2.10147 0.00000 0.00008 0.00000 0.00008 2.10155 A23 2.08552 0.00000 -0.00002 0.00000 -0.00002 2.08550 A24 2.09620 -0.00000 -0.00007 0.00000 -0.00007 2.09613 A25 2.08564 0.00000 0.00001 0.00000 0.00001 2.08565 A26 2.09919 -0.00000 -0.00004 0.00000 -0.00004 2.09915 A27 2.09834 0.00000 0.00003 0.00000 0.00003 2.09837 A28 2.09956 -0.00000 -0.00007 0.00000 -0.00007 2.09949 A29 2.09665 -0.00000 0.00002 0.00000 0.00002 2.09667 A30 2.08695 0.00000 0.00004 0.00000 0.00004 2.08700 A31 2.10914 -0.00000 0.00010 0.00000 0.00010 2.10924 A32 2.08468 0.00000 -0.00007 0.00000 -0.00007 2.08462 A33 2.08927 0.00000 -0.00003 0.00000 -0.00003 2.08924 A34 2.11747 -0.00000 -0.00065 0.00000 -0.00065 2.11683 A35 2.09689 0.00000 0.00062 0.00000 0.00062 2.09751 A36 2.06882 -0.00000 0.00003 0.00000 0.00003 2.06885 A37 2.10536 0.00000 0.00005 0.00000 0.00005 2.10542 A38 2.08762 0.00000 0.00006 0.00000 0.00006 2.08768 A39 2.09014 -0.00000 -0.00011 0.00000 -0.00011 2.09002 A40 2.09897 -0.00000 -0.00004 0.00000 -0.00004 2.09893 A41 2.08724 -0.00000 0.00002 0.00000 0.00002 2.08726 A42 2.09696 0.00000 0.00002 0.00000 0.00002 2.09698 A43 2.08829 -0.00000 -0.00005 0.00000 -0.00005 2.08824 A44 2.09741 0.00000 0.00006 0.00000 0.00006 2.09747 A45 2.09748 -0.00000 -0.00001 0.00000 -0.00001 2.09747 A46 2.09803 0.00000 0.00010 0.00000 0.00010 2.09813 A47 2.09693 -0.00000 -0.00002 0.00000 -0.00002 2.09691 A48 2.08822 -0.00000 -0.00007 0.00000 -0.00007 2.08815 A49 2.10676 0.00000 -0.00009 0.00000 -0.00009 2.10667 A50 2.08027 -0.00000 0.00007 0.00000 0.00007 2.08033 A51 2.09615 0.00000 0.00003 0.00000 0.00003 2.09618 A52 2.09689 0.00000 0.00062 0.00000 0.00062 2.09751 A53 2.11747 -0.00000 -0.00065 0.00000 -0.00065 2.11683 A54 2.06882 -0.00000 0.00003 0.00000 0.00003 2.06885 A55 2.10676 0.00000 -0.00009 0.00000 -0.00009 2.10667 A56 2.08027 -0.00000 0.00007 0.00000 0.00007 2.08033 A57 2.09615 0.00000 0.00003 0.00000 0.00003 2.09618 A58 2.09803 0.00000 0.00010 0.00000 0.00010 2.09813 A59 2.08822 -0.00000 -0.00007 0.00000 -0.00007 2.08815 A60 2.09693 -0.00000 -0.00002 0.00000 -0.00002 2.09691 A61 2.08829 -0.00000 -0.00005 0.00000 -0.00005 2.08824 A62 2.09748 -0.00000 -0.00001 0.00000 -0.00001 2.09747 A63 2.09741 0.00000 0.00006 0.00000 0.00006 2.09747 A64 2.09897 -0.00000 -0.00004 0.00000 -0.00004 2.09893 A65 2.09696 0.00000 0.00002 0.00000 0.00002 2.09698 A66 2.08724 -0.00000 0.00002 0.00000 0.00002 2.08726 A67 2.10536 0.00000 0.00005 0.00000 0.00005 2.10542 A68 2.08762 0.00000 0.00006 0.00000 0.00006 2.08768 A69 2.09014 -0.00000 -0.00011 0.00000 -0.00011 2.09002 A70 2.09940 -0.00000 0.00032 0.00000 0.00032 2.09971 A71 2.11949 -0.00000 -0.00029 0.00000 -0.00029 2.11920 A72 2.06394 0.00000 -0.00004 0.00000 -0.00004 2.06390 A73 2.10649 -0.00000 -0.00009 0.00000 -0.00009 2.10641 A74 2.08459 -0.00000 0.00004 0.00000 0.00004 2.08463 A75 2.09209 0.00000 0.00005 0.00000 0.00005 2.09214 A76 2.10147 0.00000 0.00008 0.00000 0.00008 2.10155 A77 2.08552 0.00000 -0.00002 0.00000 -0.00002 2.08550 A78 2.09620 -0.00000 -0.00007 0.00000 -0.00007 2.09613 A79 2.08564 0.00000 0.00001 0.00000 0.00001 2.08565 A80 2.09919 -0.00000 -0.00004 0.00000 -0.00004 2.09915 A81 2.09834 0.00000 0.00003 0.00000 0.00003 2.09837 A82 2.09956 -0.00000 -0.00007 0.00000 -0.00007 2.09949 A83 2.09665 -0.00000 0.00002 0.00000 0.00002 2.09667 A84 2.08695 0.00000 0.00004 0.00000 0.00004 2.08700 A85 2.10914 -0.00000 0.00010 0.00000 0.00010 2.10924 A86 2.08468 0.00000 -0.00007 0.00000 -0.00007 2.08462 A87 2.08927 0.00000 -0.00003 0.00000 -0.00003 2.08924 D1 -0.00789 -0.00000 -0.00024 0.00000 -0.00024 -0.00813 D2 3.12533 0.00000 0.00120 0.00000 0.00120 3.12653 D3 3.04655 -0.00000 -0.00125 0.00000 -0.00125 3.04531 D4 -0.10341 0.00000 0.00019 0.00000 0.00019 -0.10322 D5 0.00322 0.00000 0.00010 0.00000 0.00010 0.00332 D6 -3.13837 0.00000 0.00010 0.00000 0.00010 -3.13827 D7 -3.06073 0.00000 0.00101 0.00000 0.00101 -3.05972 D8 0.08086 0.00000 0.00101 0.00000 0.00101 0.08188 D9 2.54522 -0.00000 0.00497 0.00000 0.00497 2.55018 D10 -0.62544 0.00000 0.00437 0.00000 0.00437 -0.62107 D11 -0.69515 0.00000 0.00380 0.00000 0.00380 -0.69135 D12 2.41739 0.00000 0.00320 0.00000 0.00320 2.42058 D13 0.01052 0.00000 0.00032 0.00000 0.00032 0.01084 D14 -3.12307 0.00000 -0.00105 0.00000 -0.00105 -3.12413 D15 -3.12307 0.00000 -0.00105 0.00000 -0.00105 -3.12413 D16 0.02651 -0.00000 -0.00243 0.00000 -0.00243 0.02408 D17 -0.90520 0.00000 -0.00450 0.00000 -0.00450 -0.90970 D18 2.23369 0.00000 -0.00535 0.00000 -0.00535 2.22834 D19 2.22697 0.00000 -0.00287 0.00000 -0.00287 2.22409 D20 -0.91733 0.00000 -0.00373 0.00000 -0.00373 -0.92106 D21 -0.00789 -0.00000 -0.00024 0.00000 -0.00024 -0.00813 D22 3.04655 -0.00000 -0.00125 0.00000 -0.00125 3.04531 D23 3.12533 0.00000 0.00120 0.00000 0.00120 3.12653 D24 -0.10341 0.00000 0.00019 0.00000 0.00019 -0.10322 D25 -0.91733 0.00000 -0.00373 0.00000 -0.00373 -0.92106 D26 2.22697 0.00000 -0.00287 0.00000 -0.00287 2.22409 D27 2.23369 0.00000 -0.00535 0.00000 -0.00535 2.22834 D28 -0.90520 0.00000 -0.00450 0.00000 -0.00450 -0.90970 D29 0.00322 0.00000 0.00010 0.00000 0.00010 0.00332 D30 -3.13837 0.00000 0.00010 0.00000 0.00010 -3.13827 D31 -3.06073 0.00000 0.00101 0.00000 0.00101 -3.05972 D32 0.08086 0.00000 0.00101 0.00000 0.00101 0.08188 D33 2.54522 -0.00000 0.00497 0.00000 0.00497 2.55018 D34 -0.62544 0.00000 0.00437 0.00000 0.00437 -0.62107 D35 -0.69515 0.00000 0.00380 0.00000 0.00380 -0.69135 D36 2.41739 0.00000 0.00320 0.00000 0.00320 2.42058 D37 3.13072 0.00000 -0.00063 0.00000 -0.00063 3.13009 D38 -0.00696 0.00000 -0.00033 0.00000 -0.00033 -0.00729 D39 0.01727 -0.00000 -0.00004 0.00000 -0.00004 0.01723 D40 -3.12041 -0.00000 0.00025 0.00000 0.00025 -3.12015 D41 -3.12812 -0.00000 0.00052 0.00000 0.00052 -3.12760 D42 -0.00084 -0.00000 0.00051 0.00000 0.00051 -0.00033 D43 -0.01502 0.00000 -0.00007 0.00000 -0.00007 -0.01508 D44 3.11226 0.00000 -0.00007 0.00000 -0.00007 3.11219 D45 -0.00786 0.00000 0.00013 0.00000 0.00013 -0.00773 D46 3.13586 0.00000 0.00005 0.00000 0.00005 3.13591 D47 3.12980 0.00000 -0.00017 0.00000 -0.00017 3.12963 D48 -0.00966 0.00000 -0.00024 0.00000 -0.00024 -0.00991 D49 -0.00424 0.00000 -0.00010 0.00000 -0.00010 -0.00434 D50 -3.13899 -0.00000 -0.00011 0.00000 -0.00011 -3.13910 D51 3.13521 0.00000 -0.00003 0.00000 -0.00003 3.13518 D52 0.00047 0.00000 -0.00003 0.00000 -0.00003 0.00043 D53 0.00651 -0.00000 -0.00000 0.00000 -0.00000 0.00651 D54 -3.12679 -0.00000 0.00018 0.00000 0.00018 -3.12661 D55 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14127 D56 0.00796 -0.00000 0.00018 0.00000 0.00018 0.00814 D57 0.00329 -0.00000 0.00009 0.00000 0.00009 0.00338 D58 -3.12395 -0.00000 0.00009 0.00000 0.00009 -3.12386 D59 3.13664 -0.00000 -0.00009 0.00000 -0.00009 3.13655 D60 0.00940 -0.00000 -0.00008 0.00000 -0.00008 0.00931 D61 -3.12396 -0.00000 0.00167 0.00000 0.00167 -3.12228 D62 0.00604 0.00000 0.00123 0.00000 0.00123 0.00727 D63 0.01497 -0.00000 0.00083 0.00000 0.00083 0.01581 D64 -3.13822 -0.00000 0.00039 0.00000 0.00039 -3.13782 D65 3.13689 0.00000 -0.00154 0.00000 -0.00154 3.13535 D66 -0.00755 -0.00000 -0.00078 0.00000 -0.00078 -0.00833 D67 -0.00207 0.00000 -0.00070 0.00000 -0.00070 -0.00277 D68 3.13667 0.00000 0.00006 0.00000 0.00006 3.13673 D69 -0.01716 0.00000 -0.00027 0.00000 -0.00027 -0.01744 D70 3.13000 0.00000 -0.00018 0.00000 -0.00018 3.12982 D71 3.13604 -0.00000 0.00017 0.00000 0.00017 3.13621 D72 0.00002 -0.00000 0.00026 0.00000 0.00026 0.00028 D73 0.00617 0.00000 -0.00043 0.00000 -0.00043 0.00574 D74 -3.13294 -0.00000 -0.00013 0.00000 -0.00013 -3.13307 D75 -3.14102 0.00000 -0.00052 0.00000 -0.00052 -3.14154 D76 0.00305 -0.00000 -0.00023 0.00000 -0.00023 0.00283 D77 0.00670 -0.00000 0.00056 0.00000 0.00056 0.00726 D78 -3.13679 -0.00000 0.00041 0.00000 0.00041 -3.13638 D79 -3.13738 0.00000 0.00026 0.00000 0.00026 -3.13711 D80 0.00232 0.00000 0.00012 0.00000 0.00012 0.00244 D81 -0.00872 -0.00000 0.00001 0.00000 0.00001 -0.00870 D82 3.13575 0.00000 -0.00075 0.00000 -0.00075 3.13500 D83 3.13476 -0.00000 0.00016 0.00000 0.00016 3.13492 D84 -0.00395 0.00000 -0.00061 0.00000 -0.00061 -0.00456 D85 3.13689 0.00000 -0.00154 0.00000 -0.00154 3.13535 D86 -0.00755 -0.00000 -0.00078 0.00000 -0.00078 -0.00833 D87 -0.00207 0.00000 -0.00070 0.00000 -0.00070 -0.00277 D88 3.13667 0.00000 0.00006 0.00000 0.00006 3.13673 D89 -3.12396 -0.00000 0.00167 0.00000 0.00167 -3.12228 D90 0.00604 0.00000 0.00123 0.00000 0.00123 0.00727 D91 0.01497 -0.00000 0.00083 0.00000 0.00083 0.01581 D92 -3.13822 -0.00000 0.00039 0.00000 0.00039 -3.13782 D93 -0.00872 -0.00000 0.00001 0.00000 0.00001 -0.00870 D94 3.13476 -0.00000 0.00016 0.00000 0.00016 3.13492 D95 3.13575 0.00000 -0.00075 0.00000 -0.00075 3.13500 D96 -0.00395 0.00000 -0.00061 0.00000 -0.00061 -0.00456 D97 0.00670 -0.00000 0.00056 0.00000 0.00056 0.00726 D98 -3.13738 0.00000 0.00026 0.00000 0.00026 -3.13711 D99 -3.13679 -0.00000 0.00041 0.00000 0.00041 -3.13638 D100 0.00232 0.00000 0.00012 0.00000 0.00012 0.00244 D101 0.00617 0.00000 -0.00043 0.00000 -0.00043 0.00574 D102 -3.14102 0.00000 -0.00052 0.00000 -0.00052 -3.14154 D103 -3.13294 -0.00000 -0.00013 0.00000 -0.00013 -3.13307 D104 0.00305 -0.00000 -0.00023 0.00000 -0.00023 0.00283 D105 -0.01716 0.00000 -0.00027 0.00000 -0.00027 -0.01744 D106 3.13604 -0.00000 0.00017 0.00000 0.00017 3.13621 D107 3.13000 0.00000 -0.00018 0.00000 -0.00018 3.12982 D108 0.00002 -0.00000 0.00026 0.00000 0.00026 0.00028 D109 3.13072 0.00000 -0.00063 0.00000 -0.00063 3.13009 D110 -0.00696 0.00000 -0.00033 0.00000 -0.00033 -0.00729 D111 0.01727 -0.00000 -0.00004 0.00000 -0.00004 0.01723 D112 -3.12041 -0.00000 0.00025 0.00000 0.00025 -3.12015 D113 -3.12812 -0.00000 0.00052 0.00000 0.00052 -3.12760 D114 -0.00084 -0.00000 0.00051 0.00000 0.00051 -0.00033 D115 -0.01502 0.00000 -0.00007 0.00000 -0.00007 -0.01508 D116 3.11226 0.00000 -0.00007 0.00000 -0.00007 3.11219 D117 -0.00786 0.00000 0.00013 0.00000 0.00013 -0.00773 D118 3.13586 0.00000 0.00005 0.00000 0.00005 3.13591 D119 3.12980 0.00000 -0.00017 0.00000 -0.00017 3.12963 D120 -0.00966 0.00000 -0.00024 0.00000 -0.00024 -0.00991 D121 -0.00424 0.00000 -0.00010 0.00000 -0.00010 -0.00434 D122 -3.13899 -0.00000 -0.00011 0.00000 -0.00011 -3.13910 D123 3.13521 0.00000 -0.00003 0.00000 -0.00003 3.13518 D124 0.00047 0.00000 -0.00003 0.00000 -0.00003 0.00043 D125 0.00651 -0.00000 -0.00000 0.00000 -0.00000 0.00651 D126 -3.12679 -0.00000 0.00018 0.00000 0.00018 -3.12661 D127 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14127 D128 0.00796 -0.00000 0.00018 0.00000 0.00018 0.00814 D129 0.00329 -0.00000 0.00009 0.00000 0.00009 0.00338 D130 -3.12395 -0.00000 0.00009 0.00000 0.00009 -3.12386 D131 3.13664 -0.00000 -0.00009 0.00000 -0.00009 3.13655 D132 0.00940 -0.00000 -0.00008 0.00000 -0.00008 0.00931 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.020198 0.001800 NO RMS Displacement 0.005666 0.001200 NO Predicted change in Energy=-1.978574D-06 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3594 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5125 -DE/DX = 0.0 ! ! R3 R(1,40) 1.4701 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5213 -DE/DX = 0.0 ! ! R5 R(2,29) 1.4776 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3594 -DE/DX = 0.0 ! ! R7 R(3,18) 1.4776 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5125 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4701 -DE/DX = 0.0 ! ! R10 R(5,6) 1.2168 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4081 -DE/DX = 0.0 ! ! R12 R(7,12) 1.4083 -DE/DX = 0.0 ! ! R13 R(8,9) 1.394 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0837 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3955 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0869 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3972 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3922 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0869 -DE/DX = 0.0 ! ! R21 R(12,13) 1.085 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3945 -DE/DX = 0.0 ! ! R25 R(19,28) 1.0855 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R27 R(20,27) 1.0867 -DE/DX = 0.0 ! ! R28 R(21,22) 1.397 -DE/DX = 0.0 ! ! R29 R(21,26) 1.0867 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3932 -DE/DX = 0.0 ! ! R31 R(22,25) 1.0867 -DE/DX = 0.0 ! ! R32 R(23,24) 1.0857 -DE/DX = 0.0 ! ! R33 R(29,30) 1.4065 -DE/DX = 0.0 ! ! R34 R(29,34) 1.4059 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3932 -DE/DX = 0.0 ! ! R36 R(30,39) 1.0857 -DE/DX = 0.0 ! ! R37 R(31,32) 1.397 -DE/DX = 0.0 ! ! R38 R(31,38) 1.0867 -DE/DX = 0.0 ! ! R39 R(32,33) 1.3959 -DE/DX = 0.0 ! ! R40 R(32,37) 1.0867 -DE/DX = 0.0 ! ! R41 R(33,34) 1.3945 -DE/DX = 0.0 ! ! R42 R(33,36) 1.0867 -DE/DX = 0.0 ! ! R43 R(34,35) 1.0855 -DE/DX = 0.0 ! ! R44 R(40,41) 1.4081 -DE/DX = 0.0 ! ! R45 R(40,45) 1.4083 -DE/DX = 0.0 ! ! R46 R(41,42) 1.394 -DE/DX = 0.0 ! ! R47 R(41,50) 1.0837 -DE/DX = 0.0 ! ! R48 R(42,43) 1.3955 -DE/DX = 0.0 ! ! R49 R(42,49) 1.0869 -DE/DX = 0.0 ! ! R50 R(43,44) 1.3972 -DE/DX = 0.0 ! ! R51 R(43,48) 1.0868 -DE/DX = 0.0 ! ! R52 R(44,45) 1.3922 -DE/DX = 0.0 ! ! R53 R(44,47) 1.0869 -DE/DX = 0.0 ! ! R54 R(45,46) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5426 -DE/DX = 0.0 ! ! A2 A(2,1,40) 131.0631 -DE/DX = 0.0 ! ! A3 A(5,1,40) 122.2084 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.7227 -DE/DX = 0.0 ! ! A5 A(1,2,29) 127.011 -DE/DX = 0.0 ! ! A6 A(3,2,29) 123.2645 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.7227 -DE/DX = 0.0 ! ! A8 A(2,3,18) 123.2645 -DE/DX = 0.0 ! ! A9 A(4,3,18) 127.011 -DE/DX = 0.0 ! ! A10 A(3,4,5) 106.5426 -DE/DX = 0.0 ! ! A11 A(3,4,7) 131.0631 -DE/DX = 0.0 ! ! A12 A(5,4,7) 122.2084 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.4663 -DE/DX = 0.0 ! ! A14 A(1,5,6) 126.2668 -DE/DX = 0.0 ! ! A15 A(4,5,6) 126.2668 -DE/DX = 0.0 ! ! A16 A(4,7,8) 120.2866 -DE/DX = 0.0 ! ! A17 A(4,7,12) 121.4379 -DE/DX = 0.0 ! ! A18 A(8,7,12) 118.2552 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.6931 -DE/DX = 0.0 ! ! A20 A(7,8,17) 119.4383 -DE/DX = 0.0 ! ! A21 A(9,8,17) 119.8682 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.4051 -DE/DX = 0.0 ! ! A23 A(8,9,16) 119.4914 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.1034 -DE/DX = 0.0 ! ! A25 A(9,10,11) 119.4982 -DE/DX = 0.0 ! ! A26 A(9,10,15) 120.2747 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.226 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.2959 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.1289 -DE/DX = 0.0 ! ! A30 A(12,11,14) 119.5735 -DE/DX = 0.0 ! ! A31 A(7,12,11) 120.845 -DE/DX = 0.0 ! ! A32 A(7,12,13) 119.4435 -DE/DX = 0.0 ! ! A33 A(11,12,13) 119.7064 -DE/DX = 0.0 ! ! A34 A(3,18,19) 121.3224 -DE/DX = 0.0 ! ! A35 A(3,18,23) 120.1429 -DE/DX = 0.0 ! ! A36 A(19,18,23) 118.5346 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.6284 -DE/DX = 0.0 ! ! A38 A(18,19,28) 119.6121 -DE/DX = 0.0 ! ! A39 A(20,19,28) 119.7561 -DE/DX = 0.0 ! ! A40 A(19,20,21) 120.2618 -DE/DX = 0.0 ! ! A41 A(19,20,27) 119.5903 -DE/DX = 0.0 ! ! A42 A(21,20,27) 120.1471 -DE/DX = 0.0 ! ! A43 A(20,21,22) 119.6502 -DE/DX = 0.0 ! ! A44 A(20,21,26) 120.1728 -DE/DX = 0.0 ! ! A45 A(22,21,26) 120.1768 -DE/DX = 0.0 ! ! A46 A(21,22,23) 120.2082 -DE/DX = 0.0 ! ! A47 A(21,22,25) 120.1454 -DE/DX = 0.0 ! ! A48 A(23,22,25) 119.6463 -DE/DX = 0.0 ! ! A49 A(18,23,22) 120.7087 -DE/DX = 0.0 ! ! A50 A(18,23,24) 119.1905 -DE/DX = 0.0 ! ! A51 A(22,23,24) 120.1006 -DE/DX = 0.0 ! ! A52 A(2,29,30) 120.1429 -DE/DX = 0.0 ! ! A53 A(2,29,34) 121.3224 -DE/DX = 0.0 ! ! A54 A(30,29,34) 118.5346 -DE/DX = 0.0 ! ! A55 A(29,30,31) 120.7087 -DE/DX = 0.0 ! ! A56 A(29,30,39) 119.1905 -DE/DX = 0.0 ! ! A57 A(31,30,39) 120.1006 -DE/DX = 0.0 ! ! A58 A(30,31,32) 120.2082 -DE/DX = 0.0 ! ! A59 A(30,31,38) 119.6463 -DE/DX = 0.0 ! ! A60 A(32,31,38) 120.1454 -DE/DX = 0.0 ! ! A61 A(31,32,33) 119.6502 -DE/DX = 0.0 ! ! A62 A(31,32,37) 120.1768 -DE/DX = 0.0 ! ! A63 A(33,32,37) 120.1728 -DE/DX = 0.0 ! ! A64 A(32,33,34) 120.2618 -DE/DX = 0.0 ! ! A65 A(32,33,36) 120.1471 -DE/DX = 0.0 ! ! A66 A(34,33,36) 119.5903 -DE/DX = 0.0 ! ! A67 A(29,34,33) 120.6284 -DE/DX = 0.0 ! ! A68 A(29,34,35) 119.6121 -DE/DX = 0.0 ! ! A69 A(33,34,35) 119.7561 -DE/DX = 0.0 ! ! A70 A(1,40,41) 120.2866 -DE/DX = 0.0 ! ! A71 A(1,40,45) 121.4379 -DE/DX = 0.0 ! ! A72 A(41,40,45) 118.2552 -DE/DX = 0.0 ! ! A73 A(40,41,42) 120.6931 -DE/DX = 0.0 ! ! A74 A(40,41,50) 119.4383 -DE/DX = 0.0 ! ! A75 A(42,41,50) 119.8682 -DE/DX = 0.0 ! ! A76 A(41,42,43) 120.4051 -DE/DX = 0.0 ! ! A77 A(41,42,49) 119.4914 -DE/DX = 0.0 ! ! A78 A(43,42,49) 120.1034 -DE/DX = 0.0 ! ! A79 A(42,43,44) 119.4982 -DE/DX = 0.0 ! ! A80 A(42,43,48) 120.2747 -DE/DX = 0.0 ! ! A81 A(44,43,48) 120.226 -DE/DX = 0.0 ! ! A82 A(43,44,45) 120.2959 -DE/DX = 0.0 ! ! A83 A(43,44,47) 120.1289 -DE/DX = 0.0 ! ! A84 A(45,44,47) 119.5735 -DE/DX = 0.0 ! ! A85 A(40,45,44) 120.845 -DE/DX = 0.0 ! ! A86 A(40,45,46) 119.4435 -DE/DX = 0.0 ! ! A87 A(44,45,46) 119.7064 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.4521 -DE/DX = 0.0 ! ! D2 D(5,1,2,29) 179.0682 -DE/DX = 0.0 ! ! D3 D(40,1,2,3) 174.5547 -DE/DX = 0.0 ! ! D4 D(40,1,2,29) -5.925 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.1846 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) -179.8154 -DE/DX = 0.0 ! ! D7 D(40,1,5,4) -175.367 -DE/DX = 0.0 ! ! D8 D(40,1,5,6) 4.633 -DE/DX = 0.0 ! ! D9 D(2,1,40,41) 145.8301 -DE/DX = 0.0 ! ! D10 D(2,1,40,45) -35.8349 -DE/DX = 0.0 ! ! D11 D(5,1,40,41) -39.829 -DE/DX = 0.0 ! ! D12 D(5,1,40,45) 138.506 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.6029 -DE/DX = 0.0 ! ! D14 D(1,2,3,18) -178.939 -DE/DX = 0.0 ! ! D15 D(29,2,3,4) -178.939 -DE/DX = 0.0 ! ! D16 D(29,2,3,18) 1.5192 -DE/DX = 0.0 ! ! D17 D(1,2,29,30) -51.8642 -DE/DX = 0.0 ! ! D18 D(1,2,29,34) 127.9809 -DE/DX = 0.0 ! ! D19 D(3,2,29,30) 127.5958 -DE/DX = 0.0 ! ! D20 D(3,2,29,34) -52.5591 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.4521 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) 174.5547 -DE/DX = 0.0 ! ! D23 D(18,3,4,5) 179.0682 -DE/DX = 0.0 ! ! D24 D(18,3,4,7) -5.925 -DE/DX = 0.0 ! ! D25 D(2,3,18,19) -52.5591 -DE/DX = 0.0 ! ! D26 D(2,3,18,23) 127.5958 -DE/DX = 0.0 ! ! D27 D(4,3,18,19) 127.9809 -DE/DX = 0.0 ! ! D28 D(4,3,18,23) -51.8642 -DE/DX = 0.0 ! ! D29 D(3,4,5,1) 0.1846 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -179.8154 -DE/DX = 0.0 ! ! D31 D(7,4,5,1) -175.367 -DE/DX = 0.0 ! ! D32 D(7,4,5,6) 4.633 -DE/DX = 0.0 ! ! D33 D(3,4,7,8) 145.8301 -DE/DX = 0.0 ! ! D34 D(3,4,7,12) -35.8349 -DE/DX = 0.0 ! ! D35 D(5,4,7,8) -39.829 -DE/DX = 0.0 ! ! D36 D(5,4,7,12) 138.506 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 179.3769 -DE/DX = 0.0 ! ! D38 D(4,7,8,17) -0.3989 -DE/DX = 0.0 ! ! D39 D(12,7,8,9) 0.9897 -DE/DX = 0.0 ! ! D40 D(12,7,8,17) -178.7861 -DE/DX = 0.0 ! ! D41 D(4,7,12,11) -179.2281 -DE/DX = 0.0 ! ! D42 D(4,7,12,13) -0.0482 -DE/DX = 0.0 ! ! D43 D(8,7,12,11) -0.8603 -DE/DX = 0.0 ! ! D44 D(8,7,12,13) 178.3196 -DE/DX = 0.0 ! ! D45 D(7,8,9,10) -0.4503 -DE/DX = 0.0 ! ! D46 D(7,8,9,16) 179.6715 -DE/DX = 0.0 ! ! D47 D(17,8,9,10) 179.3246 -DE/DX = 0.0 ! ! D48 D(17,8,9,16) -0.5536 -DE/DX = 0.0 ! ! D49 D(8,9,10,11) -0.2429 -DE/DX = 0.0 ! ! D50 D(8,9,10,15) -179.8507 -DE/DX = 0.0 ! ! D51 D(16,9,10,11) 179.6346 -DE/DX = 0.0 ! ! D52 D(16,9,10,15) 0.0267 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) 0.373 -DE/DX = 0.0 ! ! D54 D(9,10,11,14) -179.1519 -DE/DX = 0.0 ! ! D55 D(15,10,11,12) 179.9811 -DE/DX = 0.0 ! ! D56 D(15,10,11,14) 0.4561 -DE/DX = 0.0 ! ! D57 D(10,11,12,7) 0.1886 -DE/DX = 0.0 ! ! D58 D(10,11,12,13) -178.9891 -DE/DX = 0.0 ! ! D59 D(14,11,12,7) 179.7163 -DE/DX = 0.0 ! ! D60 D(14,11,12,13) 0.5385 -DE/DX = 0.0 ! ! D61 D(3,18,19,20) -178.9896 -DE/DX = 0.0 ! ! D62 D(3,18,19,28) 0.346 -DE/DX = 0.0 ! ! D63 D(23,18,19,20) 0.8579 -DE/DX = 0.0 ! ! D64 D(23,18,19,28) -179.8065 -DE/DX = 0.0 ! ! D65 D(3,18,23,22) 179.7306 -DE/DX = 0.0 ! ! D66 D(3,18,23,24) -0.4326 -DE/DX = 0.0 ! ! D67 D(19,18,23,22) -0.1188 -DE/DX = 0.0 ! ! D68 D(19,18,23,24) 179.718 -DE/DX = 0.0 ! ! D69 D(18,19,20,21) -0.9833 -DE/DX = 0.0 ! ! D70 D(18,19,20,27) 179.3357 -DE/DX = 0.0 ! ! D71 D(28,19,20,21) 179.682 -DE/DX = 0.0 ! ! D72 D(28,19,20,27) 0.001 -DE/DX = 0.0 ! ! D73 D(19,20,21,22) 0.3535 -DE/DX = 0.0 ! ! D74 D(19,20,21,26) -179.5044 -DE/DX = 0.0 ! ! D75 D(27,20,21,22) -179.9673 -DE/DX = 0.0 ! ! D76 D(27,20,21,26) 0.1748 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) 0.3836 -DE/DX = 0.0 ! ! D78 D(20,21,22,25) -179.7251 -DE/DX = 0.0 ! ! D79 D(26,21,22,23) -179.7585 -DE/DX = 0.0 ! ! D80 D(26,21,22,25) 0.1328 -DE/DX = 0.0 ! ! D81 D(21,22,23,18) -0.4995 -DE/DX = 0.0 ! ! D82 D(21,22,23,24) 179.6653 -DE/DX = 0.0 ! ! D83 D(25,22,23,18) 179.6087 -DE/DX = 0.0 ! ! D84 D(25,22,23,24) -0.2266 -DE/DX = 0.0 ! ! D85 D(2,29,30,31) 179.7306 -DE/DX = 0.0 ! ! D86 D(2,29,30,39) -0.4326 -DE/DX = 0.0 ! ! D87 D(34,29,30,31) -0.1188 -DE/DX = 0.0 ! ! D88 D(34,29,30,39) 179.718 -DE/DX = 0.0 ! ! D89 D(2,29,34,33) -178.9896 -DE/DX = 0.0 ! ! D90 D(2,29,34,35) 0.346 -DE/DX = 0.0 ! ! D91 D(30,29,34,33) 0.8579 -DE/DX = 0.0 ! ! D92 D(30,29,34,35) -179.8065 -DE/DX = 0.0 ! ! D93 D(29,30,31,32) -0.4995 -DE/DX = 0.0 ! ! D94 D(29,30,31,38) 179.6087 -DE/DX = 0.0 ! ! D95 D(39,30,31,32) 179.6653 -DE/DX = 0.0 ! ! D96 D(39,30,31,38) -0.2266 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) 0.3836 -DE/DX = 0.0 ! ! D98 D(30,31,32,37) -179.7585 -DE/DX = 0.0 ! ! D99 D(38,31,32,33) -179.7251 -DE/DX = 0.0 ! ! D100 D(38,31,32,37) 0.1328 -DE/DX = 0.0 ! ! D101 D(31,32,33,34) 0.3535 -DE/DX = 0.0 ! ! D102 D(31,32,33,36) -179.9673 -DE/DX = 0.0 ! ! D103 D(37,32,33,34) -179.5044 -DE/DX = 0.0 ! ! D104 D(37,32,33,36) 0.1748 -DE/DX = 0.0 ! ! D105 D(32,33,34,29) -0.9833 -DE/DX = 0.0 ! ! D106 D(32,33,34,35) 179.682 -DE/DX = 0.0 ! ! D107 D(36,33,34,29) 179.3357 -DE/DX = 0.0 ! ! D108 D(36,33,34,35) 0.001 -DE/DX = 0.0 ! ! D109 D(1,40,41,42) 179.3769 -DE/DX = 0.0 ! ! D110 D(1,40,41,50) -0.3989 -DE/DX = 0.0 ! ! D111 D(45,40,41,42) 0.9897 -DE/DX = 0.0 ! ! D112 D(45,40,41,50) -178.7861 -DE/DX = 0.0 ! ! D113 D(1,40,45,44) -179.2281 -DE/DX = 0.0 ! ! D114 D(1,40,45,46) -0.0482 -DE/DX = 0.0 ! ! D115 D(41,40,45,44) -0.8603 -DE/DX = 0.0 ! ! D116 D(41,40,45,46) 178.3196 -DE/DX = 0.0 ! ! D117 D(40,41,42,43) -0.4503 -DE/DX = 0.0 ! ! D118 D(40,41,42,49) 179.6715 -DE/DX = 0.0 ! ! D119 D(50,41,42,43) 179.3246 -DE/DX = 0.0 ! ! D120 D(50,41,42,49) -0.5536 -DE/DX = 0.0 ! ! D121 D(41,42,43,44) -0.2429 -DE/DX = 0.0 ! ! D122 D(41,42,43,48) -179.8507 -DE/DX = 0.0 ! ! D123 D(49,42,43,44) 179.6346 -DE/DX = 0.0 ! ! D124 D(49,42,43,48) 0.0267 -DE/DX = 0.0 ! ! D125 D(42,43,44,45) 0.373 -DE/DX = 0.0 ! ! D126 D(42,43,44,47) -179.1519 -DE/DX = 0.0 ! ! D127 D(48,43,44,45) 179.9811 -DE/DX = 0.0 ! ! D128 D(48,43,44,47) 0.4561 -DE/DX = 0.0 ! ! D129 D(43,44,45,40) 0.1886 -DE/DX = 0.0 ! ! D130 D(43,44,45,46) -178.9891 -DE/DX = 0.0 ! ! D131 D(47,44,45,40) 179.7163 -DE/DX = 0.0 ! ! D132 D(47,44,45,46) 0.5385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000020 -0.001340 0.000685 2 6 0 -0.000464 -0.000998 1.360096 3 6 0 1.431454 0.000989 1.873967 4 6 0 2.295448 0.015310 0.824535 5 6 0 1.449908 0.011872 -0.429480 6 8 0 1.860884 0.018517 -1.574705 7 6 0 3.760623 0.128029 0.781377 8 6 0 4.496190 -0.550605 -0.209114 9 6 0 5.884616 -0.439361 -0.265805 10 6 0 6.567624 0.356037 0.655217 11 6 0 5.848809 1.046451 1.634462 12 6 0 4.462420 0.936203 1.696584 13 1 0 3.912304 1.489447 2.450565 14 1 0 6.369117 1.679747 2.348367 15 1 0 7.649891 0.443167 0.607570 16 1 0 6.433409 -0.975984 -1.035318 17 1 0 3.973662 -1.161958 -0.935447 18 6 0 1.777061 -0.021078 3.310367 19 6 0 1.230933 0.913143 4.207945 20 6 0 1.583307 0.892160 5.556999 21 6 0 2.469931 -0.072991 6.037554 22 6 0 3.009368 -1.014847 5.158107 23 6 0 2.670959 -0.986719 3.806954 24 1 0 3.095456 -1.716200 3.124017 25 1 0 3.696880 -1.772530 5.524386 26 1 0 2.737291 -0.092983 7.090637 27 1 0 1.159302 1.628991 6.233867 28 1 0 0.536718 1.664158 3.844060 29 6 0 -1.180586 0.007575 2.249149 30 6 0 -2.189826 0.971351 2.073971 31 6 0 -3.310212 0.986833 2.901873 32 6 0 -3.449552 0.034002 3.913904 33 6 0 -2.456123 -0.929422 4.096835 34 6 0 -1.326319 -0.937834 3.279506 35 1 0 -0.556368 -1.687624 3.432344 36 1 0 -2.556510 -1.674734 4.881236 37 1 0 -4.325552 0.044151 4.556854 38 1 0 -4.076537 1.743242 2.755213 39 1 0 -2.085932 1.709376 1.284498 40 6 0 -1.103028 -0.108202 -0.965368 41 6 0 -1.043491 0.583289 -2.190509 42 6 0 -2.078663 0.477758 -3.118193 43 6 0 -3.188498 -0.324543 -2.849823 44 6 0 -3.253770 -1.027636 -1.644134 45 6 0 -2.223620 -0.923149 -0.713564 46 1 0 -2.276378 -1.486142 0.212422 47 1 0 -4.106937 -1.666314 -1.430497 48 1 0 -3.993207 -0.407184 -3.575617 49 1 0 -2.014947 1.024285 -4.055495 50 1 0 -0.180628 1.200146 -2.412552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359410 0.000000 3 C 2.357606 1.521334 0.000000 4 C 2.438889 2.357606 1.359410 0.000000 5 C 1.512450 2.303546 2.303546 1.512450 0.000000 6 O 2.438280 3.475349 3.475349 2.438280 1.216752 7 C 3.843000 3.807537 2.575833 1.470138 2.611335 8 C 4.534491 4.794204 3.746477 2.496389 3.105604 9 C 5.906929 6.121265 4.960160 3.778584 4.460610 10 C 6.609847 6.615445 5.290714 4.289085 5.242713 11 C 6.162458 5.948649 4.545699 3.787560 4.967952 12 C 4.865021 4.572626 3.176924 2.510833 3.801285 13 H 4.850838 4.326697 2.950015 2.726037 4.067098 14 H 6.993108 6.661317 5.236774 4.656951 5.890404 15 H 7.686809 7.700098 6.361465 5.375890 6.300896 16 H 6.588796 6.934214 5.868387 4.643752 5.116462 17 H 4.244234 4.734029 3.963341 2.701833 2.828996 18 C 3.756647 2.638855 1.477558 2.539569 3.754274 19 C 4.478009 3.234539 2.513900 3.658792 4.729266 20 C 5.846186 4.573845 3.792357 4.865411 6.052325 21 C 6.523004 5.290241 4.291779 5.216685 6.547532 22 C 6.056617 4.950947 3.782501 4.511180 5.891281 23 C 4.753187 3.754367 2.499677 3.168579 4.520567 24 H 4.719949 3.954499 2.698197 2.987600 4.280351 25 H 6.878623 5.843800 4.647912 5.220056 6.609198 26 H 7.600571 6.351603 5.378447 6.282593 7.630236 27 H 6.546340 5.268356 4.661887 5.758095 6.862924 28 H 4.222973 3.038320 2.729094 3.863853 4.671950 29 C 2.539569 1.477558 2.638855 3.756647 3.754274 30 C 3.168579 2.499677 3.754367 4.753187 4.520567 31 C 4.511180 3.782501 4.950947 6.056617 5.891281 32 C 5.216685 4.291779 5.290241 6.523004 6.547532 33 C 4.865411 3.792357 4.573845 5.846186 6.052325 34 C 3.658792 2.513900 3.234539 4.478009 4.729266 35 H 3.863853 2.729094 3.038320 4.222973 4.671950 36 H 5.758095 4.661887 5.268356 6.546340 6.862924 37 H 6.282593 5.378447 6.351603 7.600571 7.630236 38 H 5.220056 4.647912 5.843800 6.878623 6.609198 39 H 2.987600 2.698197 3.954499 4.719949 4.280351 40 C 1.470138 2.575833 3.807537 3.843000 2.611335 41 C 2.496389 3.746477 4.794204 4.534491 3.105604 42 C 3.778584 4.960160 6.121265 5.906929 4.460610 43 C 4.289085 5.290714 6.615445 6.609847 5.242713 44 C 3.787560 4.545699 5.948649 6.162458 4.967952 45 C 2.510833 3.176924 4.572626 4.865021 3.801285 46 H 2.726037 2.950015 4.326697 4.850838 4.067098 47 H 4.656951 5.236774 6.661317 6.993108 5.890404 48 H 5.375890 6.361465 7.700098 7.686809 6.300896 49 H 4.643752 5.868387 6.934214 6.588796 5.116462 50 H 2.701833 3.963341 4.734029 4.244234 2.828996 6 7 8 9 10 6 O 0.000000 7 C 3.028551 0.000000 8 C 3.022181 1.408076 0.000000 9 C 4.255971 2.435133 1.394028 0.000000 10 C 5.219183 2.819071 2.420725 1.395508 0.000000 11 C 5.221010 2.435524 2.789075 2.412454 1.397242 12 C 4.279190 1.408286 2.417318 2.786717 2.419282 13 H 4.751290 2.159319 3.402445 3.871561 3.399797 14 H 6.202769 3.415776 3.875956 3.399891 2.158325 15 H 6.201230 3.905884 3.405934 2.158202 1.086813 16 H 4.710409 3.415115 2.148575 1.086870 2.156433 17 H 2.503199 2.157994 1.083673 2.149956 3.400465 18 C 4.885952 3.217536 4.478930 5.462232 5.490131 19 C 5.885256 4.330947 5.684618 6.595489 6.435256 20 C 7.190376 5.303882 6.619254 7.360656 7.011299 21 C 7.637133 5.416059 6.584429 7.178206 6.778253 22 C 6.907794 4.585446 5.588669 6.165798 5.900553 23 C 5.534346 3.403549 4.432885 5.216758 5.188491 24 H 5.158624 3.054765 3.798741 4.571720 4.737625 25 H 7.548233 5.110022 5.916504 6.331654 6.039932 26 H 8.710262 6.395530 7.522600 8.008924 7.502512 27 H 8.003726 6.224902 7.576112 8.297735 7.873480 28 H 5.815889 4.704602 6.083652 7.065111 6.946346 29 C 4.885952 5.156007 6.211313 7.512778 7.918132 30 C 5.534346 6.147343 7.227146 8.524158 8.892941 31 C 6.907794 7.431739 8.542943 9.829195 10.149729 32 C 7.637133 7.861818 8.970834 10.238200 10.538813 33 C 7.190376 7.124492 8.186535 9.425535 9.742954 34 C 5.885256 5.766601 6.798679 8.050795 8.418749 35 H 5.815889 5.381508 6.330985 7.531317 7.914559 36 H 8.003726 7.743704 8.770171 9.963472 10.258318 37 H 8.710262 8.924544 10.044467 11.302184 11.575031 38 H 7.548233 8.241724 9.356314 10.635548 10.937664 39 H 5.158624 6.077499 7.117775 8.399413 8.781319 40 C 3.028551 5.173202 5.667352 7.030378 7.853707 41 C 3.022181 5.667352 5.991637 7.262848 8.128892 42 C 4.255971 7.030378 7.262848 8.508292 9.434603 43 C 5.219183 7.853707 8.128892 9.434603 10.388957 44 C 5.221010 7.511350 7.896121 9.260451 10.181422 45 C 4.279190 6.257074 6.749007 8.134987 8.988651 46 H 4.751290 6.274921 6.849861 8.241739 9.044671 47 H 6.202769 8.367230 8.760729 10.133757 11.062837 48 H 6.201230 8.910204 9.133662 10.417643 11.402352 49 H 4.710409 7.586555 7.724625 8.882967 9.813149 50 H 2.503199 5.184986 5.458287 6.639555 7.460740 11 12 13 14 15 11 C 0.000000 12 C 1.392153 0.000000 13 H 2.147632 1.084986 0.000000 14 H 1.086942 2.147829 2.466290 0.000000 15 H 2.159248 3.404263 4.296614 2.489957 0.000000 16 H 3.399959 3.873570 4.958397 4.301902 2.488553 17 H 3.872684 3.401287 4.301023 4.959529 4.297905 18 C 4.530719 3.275948 2.753218 4.990514 6.481572 19 C 5.288229 4.092673 3.257339 5.517848 7.374727 20 C 5.796949 4.816019 3.928220 5.815462 7.842314 21 C 5.661908 4.881855 4.169910 5.646755 7.522176 22 C 4.972671 4.230851 3.797047 5.142313 6.660904 23 C 4.353417 3.370553 3.084174 4.786845 6.088546 24 H 4.175161 3.307779 3.375938 4.780266 5.633671 25 H 5.263931 4.751353 4.487235 5.398719 6.686605 26 H 6.383549 5.755962 5.041329 6.230718 8.151763 27 H 6.594343 5.654863 4.681011 6.499373 8.671167 28 H 5.786381 4.533509 3.656081 6.021147 7.909672 29 C 7.132286 5.745537 5.307923 7.733306 8.992322 30 C 8.050992 6.663035 6.135653 8.592591 9.962396 31 C 9.246489 7.865690 7.254035 9.719871 11.210854 32 C 9.627068 8.266183 7.645692 10.077978 11.588654 33 C 8.884776 7.556983 7.008423 9.367484 10.779169 34 C 7.624043 6.287063 5.832839 8.181594 9.466718 35 H 7.192624 5.923307 5.570161 7.776666 8.936571 36 H 9.412533 8.137836 7.600379 9.865839 11.265893 37 H 10.633091 9.284684 8.624825 11.042125 12.616152 38 H 10.012697 8.642094 7.998675 10.453766 11.992151 39 H 7.970073 6.606703 6.114484 8.521769 9.841126 40 C 7.511350 6.257074 6.274921 8.367230 8.910204 41 C 7.896121 6.749007 6.849861 8.760729 9.133662 42 C 9.260451 8.134987 8.241739 10.133757 10.417643 43 C 10.181422 8.988651 9.044671 11.062837 11.402352 44 C 9.894846 8.634620 8.628725 10.764290 11.230462 45 C 8.634620 7.346368 7.313131 9.486074 10.054771 46 H 8.628725 7.313131 7.222410 9.451439 10.119743 47 H 10.764290 9.486074 9.451439 11.628570 12.117204 48 H 11.230462 10.054771 10.119743 12.117204 12.400963 49 H 9.706429 8.663167 8.813484 10.570317 10.746673 50 H 7.263337 6.205849 6.362837 8.111444 8.426814 16 17 18 19 20 16 H 0.000000 17 H 2.468788 0.000000 18 C 6.440372 4.914632 0.000000 19 C 7.624065 6.187333 1.405942 0.000000 20 C 8.394766 7.216998 2.432879 1.394472 0.000000 21 C 8.157823 7.215941 2.814305 2.419720 1.395905 22 C 7.077010 6.171135 2.433167 2.789764 2.414423 23 C 6.132189 4.921190 1.406456 2.417426 2.788518 24 H 5.384228 4.190188 2.155535 3.400705 3.874215 25 H 7.152117 6.494525 3.413967 3.876436 3.401298 26 H 8.970625 8.190808 3.900981 3.404602 2.157366 27 H 9.351104 8.192014 3.413386 2.149867 1.086670 28 H 8.096273 6.530177 2.159467 1.085527 2.150695 29 C 8.350331 6.170554 3.142400 3.236103 4.400394 30 C 9.371231 7.183049 4.271976 4.032224 5.135590 31 C 10.690756 8.508651 5.202220 4.725807 5.568230 32 C 11.098999 8.947102 5.261632 4.771404 5.363382 33 C 10.264742 8.168235 4.400394 4.123321 4.665536 34 C 8.878769 6.775387 3.236103 3.290541 4.123321 35 H 8.326068 6.314673 2.870042 3.249615 3.968331 36 H 10.784827 8.760130 4.897146 4.636287 4.917691 37 H 12.168332 10.024821 6.228954 5.634839 6.052604 38 H 11.498750 9.320239 6.138862 5.564956 6.372455 39 H 9.228861 7.063384 4.692689 4.492452 5.690819 40 C 7.586555 5.184986 5.156007 5.766601 7.124492 41 C 7.724625 5.458287 6.211313 6.798679 8.186535 42 C 8.882967 6.639555 7.512778 8.050795 9.425535 43 C 9.813149 7.460740 7.918132 8.418749 9.742954 44 C 9.706429 7.263337 7.132286 7.624043 8.884776 45 C 8.663167 6.205849 5.745537 6.287063 7.556983 46 H 8.813484 6.362837 5.307923 5.832839 7.008423 47 H 10.570317 8.111444 7.733306 8.181594 9.367484 48 H 10.746673 8.426814 8.992322 9.466718 10.779169 49 H 9.192239 7.097732 8.350331 8.878769 10.264742 50 H 7.097732 5.001950 6.170554 6.775387 8.168235 21 22 23 24 25 21 C 0.000000 22 C 1.396965 0.000000 23 C 2.418861 1.393171 0.000000 24 H 3.402957 2.153330 1.085700 0.000000 25 H 2.158050 1.086700 2.149322 2.475208 0.000000 26 H 1.086675 2.158363 3.403782 4.300836 2.488942 27 H 2.157089 3.401453 3.875172 4.960864 4.302675 28 H 3.400943 3.875278 3.403456 4.300282 4.961950 29 C 5.261632 5.202220 4.271976 4.692689 6.138862 30 C 6.205963 6.363057 5.519466 6.021606 7.354424 31 C 6.660764 7.002457 6.363057 6.956171 7.974397 32 C 6.289802 6.660764 6.205963 6.820870 7.545111 33 C 5.363382 5.568230 5.135590 5.690819 6.372455 34 C 4.771404 4.725807 4.032224 4.492452 5.564956 35 H 4.307278 4.018128 3.323739 3.664928 4.740671 36 H 5.400718 5.611694 5.380881 5.918975 6.287138 37 H 6.955917 7.435323 7.111696 7.760362 8.282263 38 H 7.545111 7.974397 7.354424 7.971276 8.969671 39 H 6.820870 6.956171 6.021606 6.478054 7.971276 40 C 7.861818 7.431739 6.147343 6.077499 8.241724 41 C 8.970834 8.542943 7.227146 7.117775 9.356314 42 C 10.238200 9.829195 8.524158 8.399413 10.635548 43 C 10.538813 10.149729 8.892941 8.781319 10.937664 44 C 9.627068 9.246489 8.050992 7.970073 10.012697 45 C 8.266183 7.865690 6.663035 6.606703 8.642094 46 H 7.645692 7.254035 6.135653 6.114484 7.998675 47 H 10.077978 9.719871 8.592591 8.521769 10.453766 48 H 11.588654 11.210854 9.962396 9.841126 11.992151 49 H 11.098999 10.690756 9.371231 9.228861 11.498750 50 H 8.947102 8.508651 7.183049 7.063384 9.320239 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.297711 2.469822 0.000000 29 C 6.228954 4.897146 2.870042 0.000000 30 C 7.111696 5.380881 3.323739 1.406456 0.000000 31 C 7.435323 5.611694 4.018128 2.433167 1.393171 32 C 6.955917 5.400718 4.307278 2.814305 2.418861 33 C 6.052604 4.917691 3.968331 2.432879 2.788518 34 C 5.634839 4.636287 3.249615 1.405942 2.417426 35 H 5.174376 4.668189 3.549478 2.159467 3.403456 36 H 5.950439 5.152812 4.668189 3.413386 3.875172 37 H 7.504839 5.950439 5.174376 3.900981 3.403782 38 H 8.282263 6.287138 4.740671 3.413967 2.149322 39 H 7.760362 5.918975 3.664928 2.155535 1.085700 40 C 8.924544 7.743704 5.381508 3.217536 3.403549 41 C 10.044467 8.770171 6.330985 4.478930 4.432885 42 C 11.302184 9.963472 7.531317 5.462232 5.216758 43 C 11.575031 10.258318 7.914559 5.490131 5.188491 44 C 10.633091 9.412533 7.192624 4.530719 4.353417 45 C 9.284684 8.137836 5.923307 3.275948 3.370553 46 H 8.624825 7.600379 5.570161 2.753218 3.084174 47 H 11.042125 9.865839 7.776666 4.990514 4.786845 48 H 12.616152 11.265893 8.936571 6.481572 6.088546 49 H 12.168332 10.784827 8.326068 6.440372 6.132189 50 H 10.024821 8.760130 6.314673 4.914632 4.921190 31 32 33 34 35 31 C 0.000000 32 C 1.396965 0.000000 33 C 2.414423 1.395905 0.000000 34 C 2.789764 2.419720 1.394472 0.000000 35 H 3.875278 3.400943 2.150695 1.085527 0.000000 36 H 3.401453 2.157089 1.086670 2.149867 2.469822 37 H 2.158363 1.086675 2.157366 3.404602 4.297711 38 H 1.086700 2.158050 3.401298 3.876436 4.961950 39 H 2.153330 3.402957 3.874215 3.400705 4.300282 40 C 4.585446 5.416059 5.303882 4.330947 4.704602 41 C 5.588669 6.584429 6.619254 5.684618 6.083652 42 C 6.165798 7.178206 7.360656 6.595489 7.065111 43 C 5.900553 6.778253 7.011299 6.435256 6.946346 44 C 4.972671 5.661908 5.796949 5.288229 5.786381 45 C 4.230851 4.881855 4.816019 4.092673 4.533509 46 H 3.797047 4.169910 3.928220 3.257339 3.656081 47 H 5.142313 5.646755 5.815462 5.517848 6.021147 48 H 6.660904 7.522176 7.842314 7.374727 7.909672 49 H 7.077010 8.157823 8.394766 7.624065 8.096273 50 H 6.171135 7.215941 7.216998 6.187333 6.530177 36 37 38 39 40 36 H 0.000000 37 H 2.487830 0.000000 38 H 4.302675 2.488942 0.000000 39 H 4.960864 4.300836 2.475208 0.000000 40 C 6.224902 6.395530 5.110022 3.054765 0.000000 41 C 7.576112 7.522600 5.916504 3.798741 1.408076 42 C 8.297735 8.008924 6.331654 4.571720 2.435133 43 C 7.873480 7.502512 6.039932 4.737625 2.819071 44 C 6.594343 6.383549 5.263931 4.175161 2.435524 45 C 5.654863 5.755962 4.751353 3.307779 1.408286 46 H 4.681011 5.041329 4.487235 3.375938 2.159319 47 H 6.499373 6.230718 5.398719 4.780266 3.415776 48 H 8.671167 8.151763 6.686605 5.633671 3.905884 49 H 9.351104 8.970625 7.152117 5.384228 3.415115 50 H 8.192014 8.190808 6.494525 4.190188 2.157994 41 42 43 44 45 41 C 0.000000 42 C 1.394028 0.000000 43 C 2.420725 1.395508 0.000000 44 C 2.789075 2.412454 1.397242 0.000000 45 C 2.417318 2.786717 2.419282 1.392153 0.000000 46 H 3.402445 3.871561 3.399797 2.147632 1.084986 47 H 3.875956 3.399891 2.158325 1.086942 2.147829 48 H 3.405934 2.158202 1.086813 2.159248 3.404263 49 H 2.148575 1.086870 2.156433 3.399959 3.873570 50 H 1.083673 2.149956 3.400465 3.872684 3.401287 46 47 48 49 50 46 H 0.000000 47 H 2.466290 0.000000 48 H 4.296614 2.489957 0.000000 49 H 4.958397 4.301902 2.488553 0.000000 50 H 4.301023 4.959529 4.297905 2.468788 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468444 -1.125880 1.037004 2 6 0 0.296080 -0.700679 -0.242641 3 6 0 -0.296080 0.700679 -0.242641 4 6 0 -0.468444 1.125880 1.037004 5 6 0 0.000000 -0.000000 1.931689 6 8 0 0.000000 -0.000000 3.148441 7 6 0 -0.900116 2.424932 1.573126 8 6 0 -1.670504 2.486834 2.750133 9 6 0 -2.073478 3.714626 3.273061 10 6 0 -1.710487 4.904777 2.641222 11 6 0 -0.934009 4.858459 1.480523 12 6 0 -0.531560 3.634519 0.953176 13 1 0 0.084997 3.610204 0.060730 14 1 0 -0.633850 5.779632 0.987786 15 1 0 -2.023780 5.860912 3.052096 16 1 0 -2.672270 3.739424 4.179769 17 1 0 -1.948062 1.568417 3.253938 18 6 0 -0.626622 1.440838 -1.477989 19 6 0 0.320938 1.613665 -2.502163 20 6 0 0.000000 2.332768 -3.653007 21 6 0 -1.276967 2.873980 -3.811113 22 6 0 -2.231391 2.698054 -2.806306 23 6 0 -1.908765 1.993174 -1.648730 24 1 0 -2.650224 1.862152 -0.866544 25 1 0 -3.229320 3.112112 -2.922974 26 1 0 -1.527974 3.427236 -4.712094 27 1 0 0.748816 2.465186 -4.429274 28 1 0 1.314898 1.191949 -2.390048 29 6 0 0.626622 -1.440838 -1.477989 30 6 0 1.908765 -1.993174 -1.648730 31 6 0 2.231391 -2.698054 -2.806306 32 6 0 1.276967 -2.873980 -3.811113 33 6 0 -0.000000 -2.332768 -3.653007 34 6 0 -0.320938 -1.613665 -2.502163 35 1 0 -1.314898 -1.191949 -2.390048 36 1 0 -0.748816 -2.465186 -4.429274 37 1 0 1.527974 -3.427236 -4.712094 38 1 0 3.229320 -3.112112 -2.922974 39 1 0 2.650224 -1.862152 -0.866544 40 6 0 0.900116 -2.424932 1.573126 41 6 0 1.670504 -2.486834 2.750133 42 6 0 2.073478 -3.714626 3.273061 43 6 0 1.710487 -4.904777 2.641222 44 6 0 0.934009 -4.858459 1.480523 45 6 0 0.531560 -3.634519 0.953176 46 1 0 -0.084997 -3.610204 0.060730 47 1 0 0.633850 -5.779632 0.987786 48 1 0 2.023780 -5.860912 3.052096 49 1 0 2.672270 -3.739424 4.179769 50 1 0 1.948062 -1.568417 3.253938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2043031 0.1356786 0.0867310 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15091 -10.27637 -10.21765 -10.21743 -10.20740 Alpha occ. eigenvalues -- -10.20739 -10.19814 -10.19813 -10.19773 -10.19773 Alpha occ. eigenvalues -- -10.19709 -10.19709 -10.19694 -10.19693 -10.19629 Alpha occ. eigenvalues -- -10.19629 -10.19592 -10.19592 -10.19554 -10.19554 Alpha occ. eigenvalues -- -10.18616 -10.18616 -10.18535 -10.18535 -10.18480 Alpha occ. eigenvalues -- -10.18480 -10.18404 -10.18404 -10.18277 -10.18277 Alpha occ. eigenvalues -- -1.04556 -0.88611 -0.86083 -0.85422 -0.85015 Alpha occ. eigenvalues -- -0.83944 -0.78529 -0.76716 -0.75427 -0.75025 Alpha occ. eigenvalues -- -0.74925 -0.74242 -0.73826 -0.73811 -0.69399 Alpha occ. eigenvalues -- -0.66604 -0.62567 -0.61503 -0.60878 -0.60845 Alpha occ. eigenvalues -- -0.59891 -0.59809 -0.58336 -0.58212 -0.54505 Alpha occ. eigenvalues -- -0.53454 -0.52409 -0.51237 -0.49423 -0.49275 Alpha occ. eigenvalues -- -0.47771 -0.46426 -0.45884 -0.45777 -0.45553 Alpha occ. eigenvalues -- -0.44819 -0.44422 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-0.000001 -0.000000 40 C -0.033493 -0.013301 0.531082 -0.041041 0.003478 0.000495 41 C -0.035726 -0.044630 -0.062399 0.005923 0.000793 0.004815 42 C 0.545619 -0.025224 -0.045141 0.000272 0.004590 -0.043304 43 C 4.859585 0.544515 -0.037340 0.004768 -0.043612 0.358680 44 C 0.544515 4.879361 0.517364 -0.043336 0.356591 -0.043791 45 C -0.037340 0.517364 4.988800 0.351597 -0.038543 0.004975 46 H 0.004768 -0.043336 0.351597 0.588834 -0.005554 -0.000172 47 H -0.043612 0.356591 -0.038543 -0.005554 0.599162 -0.005557 48 H 0.358680 -0.043791 0.004975 -0.000172 -0.005557 0.601376 49 H -0.044075 0.004629 0.000780 0.000016 -0.000188 -0.005575 50 H 0.004741 0.000255 0.005984 -0.000159 0.000016 -0.000164 49 50 1 C -0.000184 -0.011814 2 C 0.000001 -0.000125 3 C -0.000000 0.000005 4 C 0.000000 0.000095 5 C -0.000005 0.003040 6 O -0.000005 0.009257 7 C 0.000000 0.000001 8 C -0.000000 0.000000 9 C -0.000000 -0.000000 10 C 0.000000 0.000000 11 C 0.000000 -0.000000 12 C -0.000000 -0.000000 13 H 0.000000 -0.000000 14 H -0.000000 0.000000 15 H 0.000000 -0.000000 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 C 0.000000 0.000001 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 C -0.000000 -0.000000 24 H -0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 0.000000 27 H -0.000000 -0.000000 28 H -0.000000 -0.000000 29 C 0.000000 -0.000000 30 C -0.000000 -0.000005 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 H 0.000000 -0.000000 36 H -0.000000 0.000000 37 H 0.000000 -0.000000 38 H 0.000000 -0.000000 39 H -0.000000 0.000013 40 C 0.003441 -0.038463 41 C -0.038523 0.354222 42 C 0.357951 -0.042836 43 C -0.044075 0.004741 44 C 0.004629 0.000255 45 C 0.000780 0.005984 46 H 0.000016 -0.000159 47 H -0.000188 0.000016 48 H -0.005575 -0.000164 49 H 0.596639 -0.005505 50 H -0.005505 0.571940 Mulliken charges: 1 1 C -0.042092 2 C -0.015490 3 C -0.015490 4 C -0.042092 5 C 0.360148 6 O -0.454955 7 C 0.103454 8 C -0.160071 9 C -0.138801 10 C -0.124454 11 C -0.139364 12 C -0.160049 13 H 0.139990 14 H 0.129038 15 H 0.128219 16 H 0.130602 17 H 0.149500 18 C 0.050479 19 C -0.151921 20 C -0.136128 21 C -0.124076 22 C -0.136584 23 C -0.148895 24 H 0.146340 25 H 0.135682 26 H 0.133398 27 H 0.135071 28 H 0.143556 29 C 0.050479 30 C -0.148895 31 C -0.136584 32 C -0.124076 33 C -0.136128 34 C -0.151921 35 H 0.143556 36 H 0.135071 37 H 0.133398 38 H 0.135682 39 H 0.146340 40 C 0.103454 41 C -0.160071 42 C -0.138801 43 C -0.124454 44 C -0.139364 45 C -0.160049 46 H 0.139990 47 H 0.129038 48 H 0.128219 49 H 0.130602 50 H 0.149500 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042092 2 C -0.015490 3 C -0.015490 4 C -0.042092 5 C 0.360148 6 O -0.454955 7 C 0.103454 8 C -0.010571 9 C -0.008199 10 C 0.003765 11 C -0.010326 12 C -0.020060 18 C 0.050479 19 C -0.008365 20 C -0.001057 21 C 0.009322 22 C -0.000903 23 C -0.002554 29 C 0.050479 30 C -0.002554 31 C -0.000903 32 C 0.009322 33 C -0.001057 34 C -0.008365 40 C 0.103454 41 C -0.010571 42 C -0.008199 43 C 0.003765 44 C -0.010326 45 C -0.020060 Electronic spatial extent (au): = 12025.1881 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.6801 Tot= 3.6801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.1251 YY= -156.9538 ZZ= -164.3884 XY= -6.4142 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9693 YY= 4.2019 ZZ= -3.2326 XY= -6.4142 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -55.0202 XYY= -0.0000 XXY= -0.0000 XXZ= 2.2152 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.2678 XYZ= -12.9400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1862.9739 YYYY= -7937.9458 ZZZZ= -6013.8274 XXXY= 1487.7281 XXXZ= 0.0000 YYYX= 1352.8507 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1686.0889 XXZZ= -1225.9881 YYZZ= -2220.8020 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 335.9870 N-N= 2.607911118121D+03 E-N=-7.979731771779D+03 KE= 1.180785714604D+03 Symmetry A KE= 6.377031511766D+02 Symmetry B KE= 5.430825634275D+02 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C29H20O1\AVANAARTSEN\09-Apr -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C29H20O\\0,1\C, -0.0000195902,-0.0013398871,0.0006852252\C,-0.0004644352,-0.0009975734 ,1.3600955379\C,1.4314537819,0.0009890667,1.8739665594\C,2.2954479897, 0.015309942,0.824535459\C,1.4499075267,0.011871697,-0.4294800267\O,1.8 608839726,0.0185174629,-1.5747048745\C,3.7606225187,0.1280285952,0.781 3771634\C,4.4961901262,-0.5506052133,-0.2091142325\C,5.8846158594,-0.4 393614444,-0.2658053378\C,6.5676242065,0.3560370669,0.655217336\C,5.84 88092838,1.0464511164,1.6344616564\C,4.4624198743,0.9362033977,1.69658 42656\H,3.9123038408,1.4894473666,2.4505651466\H,6.3691167254,1.679746 7842,2.3483668827\H,7.6498911102,0.4431665078,0.60757032\H,6.433408591 7,-0.9759839263,-1.0353175196\H,3.9736620484,-1.1619581739,-0.93544712 43\C,1.7770607717,-0.0210778115,3.3103670887\C,1.2309331287,0.91314346 35,4.2079454425\C,1.5833065118,0.8921598434,5.5569991506\C,2.469930536 4,-0.0729913015,6.0375542698\C,3.0093677957,-1.0148469116,5.1581070456 \C,2.6709593718,-0.9867192971,3.806954475\H,3.0954561508,-1.7162003442 ,3.1240168103\H,3.6968802966,-1.7725301474,5.5243861031\H,2.7372909107 ,-0.0929827759,7.0906365218\H,1.1593020922,1.6289914859,6.2338669437\H ,0.5367181821,1.6641580498,3.8440603579\C,-1.1805861537,0.0075746397,2 .2491494541\C,-2.1898259637,0.9713509802,2.0739712895\C,-3.3102117131, 0.9868334948,2.9018727073\C,-3.4495522186,0.0340015912,3.913904107\C,- 2.4561225681,-0.9294224348,4.0968352193\C,-1.3263191078,-0.9378344871, 3.2795062774\H,-0.5563675571,-1.6876243615,3.4323441311\H,-2.556510169 9,-1.6747338495,4.8812355324\H,-4.3255522205,0.0441509529,4.5568539071 \H,-4.0765368574,1.7432422771,2.755212556\H,-2.085931919,1.7093764628, 1.2844978055\C,-1.1030276565,-0.1082020648,-0.9653676794\C,-1.04349113 71,0.5832891128,-2.190509349\C,-2.0786632491,0.4777576929,-3.118192965 4\C,-3.1884980877,-0.3245428903,-2.8498231361\C,-3.2537702534,-1.02763 61559,-1.6441344134\C,-2.2236196139,-0.9231490581,-0.7135639008\H,-2.2 763779,-1.4861419106,0.2124216928\H,-4.1069366564,-1.6663143773,-1.430 4965722\H,-3.9932071818,-0.4071840345,-3.5756172829\H,-2.0149471772,1. 0242848546,-4.0554946632\H,-0.1806280753,1.2001455193,-2.4125521709\\V ersion=ES64L-G16RevB.01\State=1-A\HF=-1192.3385592\RMSD=4.035e-09\RMSF =1.114e-06\Dipole=-0.4890341,-0.007908,1.3627398\Quadrupole=5.0180862, -3.5628322,-1.455254,-1.8171453,2.6527341,-0.6588307\PG=C02 [C2(C1O1), X(C28H20)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 1 hours 45 minutes 51.4 seconds. Elapsed time: 0 days 1 hours 45 minutes 46.9 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 12:58:33 2019. 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-5066/610469/Gau-11160.chk" ------- C29H20O ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000195902,-0.0013398871,0.0006852252 C,0,-0.0004644352,-0.0009975734,1.3600955379 C,0,1.4314537819,0.0009890667,1.8739665594 C,0,2.2954479897,0.015309942,0.824535459 C,0,1.4499075267,0.011871697,-0.4294800267 O,0,1.8608839726,0.0185174629,-1.5747048745 C,0,3.7606225187,0.1280285952,0.7813771634 C,0,4.4961901262,-0.5506052133,-0.2091142325 C,0,5.8846158594,-0.4393614444,-0.2658053378 C,0,6.5676242065,0.3560370669,0.655217336 C,0,5.8488092838,1.0464511164,1.6344616564 C,0,4.4624198743,0.9362033977,1.6965842656 H,0,3.9123038408,1.4894473666,2.4505651466 H,0,6.3691167254,1.6797467842,2.3483668827 H,0,7.6498911102,0.4431665078,0.60757032 H,0,6.4334085917,-0.9759839263,-1.0353175196 H,0,3.9736620484,-1.1619581739,-0.9354471243 C,0,1.7770607717,-0.0210778115,3.3103670887 C,0,1.2309331287,0.9131434635,4.2079454425 C,0,1.5833065118,0.8921598434,5.5569991506 C,0,2.4699305364,-0.0729913015,6.0375542698 C,0,3.0093677957,-1.0148469116,5.1581070456 C,0,2.6709593718,-0.9867192971,3.806954475 H,0,3.0954561508,-1.7162003442,3.1240168103 H,0,3.6968802966,-1.7725301474,5.5243861031 H,0,2.7372909107,-0.0929827759,7.0906365218 H,0,1.1593020922,1.6289914859,6.2338669437 H,0,0.5367181821,1.6641580498,3.8440603579 C,0,-1.1805861537,0.0075746397,2.2491494541 C,0,-2.1898259637,0.9713509802,2.0739712895 C,0,-3.3102117131,0.9868334948,2.9018727073 C,0,-3.4495522186,0.0340015912,3.913904107 C,0,-2.4561225681,-0.9294224348,4.0968352193 C,0,-1.3263191078,-0.9378344871,3.2795062774 H,0,-0.5563675571,-1.6876243615,3.4323441311 H,0,-2.5565101699,-1.6747338495,4.8812355324 H,0,-4.3255522205,0.0441509529,4.5568539071 H,0,-4.0765368574,1.7432422771,2.755212556 H,0,-2.085931919,1.7093764628,1.2844978055 C,0,-1.1030276565,-0.1082020648,-0.9653676794 C,0,-1.0434911371,0.5832891128,-2.190509349 C,0,-2.0786632491,0.4777576929,-3.1181929654 C,0,-3.1884980877,-0.3245428903,-2.8498231361 C,0,-3.2537702534,-1.0276361559,-1.6441344134 C,0,-2.2236196139,-0.9231490581,-0.7135639008 H,0,-2.2763779,-1.4861419106,0.2124216928 H,0,-4.1069366564,-1.6663143773,-1.4304965722 H,0,-3.9932071818,-0.4071840345,-3.5756172829 H,0,-2.0149471772,1.0242848546,-4.0554946632 H,0,-0.1806280753,1.2001455193,-2.4125521709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3594 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5125 calculate D2E/DX2 analytically ! ! R3 R(1,40) 1.4701 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5213 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.4776 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3594 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.4776 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5125 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4701 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.2168 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4081 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.4083 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.394 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3955 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3972 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3922 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0869 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.085 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4059 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.4065 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.3945 calculate D2E/DX2 analytically ! ! R25 R(19,28) 1.0855 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3959 calculate D2E/DX2 analytically ! ! R27 R(20,27) 1.0867 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.397 calculate D2E/DX2 analytically ! ! R29 R(21,26) 1.0867 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.3932 calculate D2E/DX2 analytically ! ! R31 R(22,25) 1.0867 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.0857 calculate D2E/DX2 analytically ! ! R33 R(29,30) 1.4065 calculate D2E/DX2 analytically ! ! R34 R(29,34) 1.4059 calculate D2E/DX2 analytically ! ! R35 R(30,31) 1.3932 calculate D2E/DX2 analytically ! ! R36 R(30,39) 1.0857 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.397 calculate D2E/DX2 analytically ! ! R38 R(31,38) 1.0867 calculate D2E/DX2 analytically ! ! R39 R(32,33) 1.3959 calculate D2E/DX2 analytically ! ! R40 R(32,37) 1.0867 calculate D2E/DX2 analytically ! ! R41 R(33,34) 1.3945 calculate D2E/DX2 analytically ! ! R42 R(33,36) 1.0867 calculate D2E/DX2 analytically ! ! R43 R(34,35) 1.0855 calculate D2E/DX2 analytically ! ! R44 R(40,41) 1.4081 calculate D2E/DX2 analytically ! ! R45 R(40,45) 1.4083 calculate D2E/DX2 analytically ! ! R46 R(41,42) 1.394 calculate D2E/DX2 analytically ! ! R47 R(41,50) 1.0837 calculate D2E/DX2 analytically ! ! R48 R(42,43) 1.3955 calculate D2E/DX2 analytically ! ! R49 R(42,49) 1.0869 calculate D2E/DX2 analytically ! ! R50 R(43,44) 1.3972 calculate D2E/DX2 analytically ! ! R51 R(43,48) 1.0868 calculate D2E/DX2 analytically ! ! R52 R(44,45) 1.3922 calculate D2E/DX2 analytically ! ! R53 R(44,47) 1.0869 calculate D2E/DX2 analytically ! ! R54 R(45,46) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.5426 calculate D2E/DX2 analytically ! ! A2 A(2,1,40) 131.0631 calculate D2E/DX2 analytically ! ! A3 A(5,1,40) 122.2084 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.7227 calculate D2E/DX2 analytically ! ! A5 A(1,2,29) 127.011 calculate D2E/DX2 analytically ! ! A6 A(3,2,29) 123.2645 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.7227 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 123.2645 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 127.011 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 106.5426 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 131.0631 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 122.2084 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 107.4663 calculate D2E/DX2 analytically ! ! A14 A(1,5,6) 126.2668 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 126.2668 calculate D2E/DX2 analytically ! ! A16 A(4,7,8) 120.2866 calculate D2E/DX2 analytically ! ! A17 A(4,7,12) 121.4379 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 118.2552 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.6931 calculate D2E/DX2 analytically ! ! A20 A(7,8,17) 119.4383 calculate D2E/DX2 analytically ! ! A21 A(9,8,17) 119.8682 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.4051 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 119.4914 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 120.1034 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 119.4982 calculate D2E/DX2 analytically ! ! A26 A(9,10,15) 120.2747 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.226 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 120.2959 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 120.1289 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 119.5735 calculate D2E/DX2 analytically ! ! A31 A(7,12,11) 120.845 calculate D2E/DX2 analytically ! ! A32 A(7,12,13) 119.4435 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 119.7064 calculate D2E/DX2 analytically ! ! A34 A(3,18,19) 121.3224 calculate D2E/DX2 analytically ! ! A35 A(3,18,23) 120.1429 calculate D2E/DX2 analytically ! ! A36 A(19,18,23) 118.5346 calculate D2E/DX2 analytically ! ! A37 A(18,19,20) 120.6284 calculate D2E/DX2 analytically ! ! A38 A(18,19,28) 119.6121 calculate D2E/DX2 analytically ! ! A39 A(20,19,28) 119.7561 calculate D2E/DX2 analytically ! ! A40 A(19,20,21) 120.2618 calculate D2E/DX2 analytically ! ! A41 A(19,20,27) 119.5903 calculate D2E/DX2 analytically ! ! A42 A(21,20,27) 120.1471 calculate D2E/DX2 analytically ! ! A43 A(20,21,22) 119.6502 calculate D2E/DX2 analytically ! ! A44 A(20,21,26) 120.1728 calculate D2E/DX2 analytically ! ! A45 A(22,21,26) 120.1768 calculate D2E/DX2 analytically ! ! A46 A(21,22,23) 120.2082 calculate D2E/DX2 analytically ! ! A47 A(21,22,25) 120.1454 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 119.6463 calculate D2E/DX2 analytically ! ! A49 A(18,23,22) 120.7087 calculate D2E/DX2 analytically ! ! A50 A(18,23,24) 119.1905 calculate D2E/DX2 analytically ! ! A51 A(22,23,24) 120.1006 calculate D2E/DX2 analytically ! ! A52 A(2,29,30) 120.1429 calculate D2E/DX2 analytically ! ! A53 A(2,29,34) 121.3224 calculate D2E/DX2 analytically ! ! A54 A(30,29,34) 118.5346 calculate D2E/DX2 analytically ! ! A55 A(29,30,31) 120.7087 calculate D2E/DX2 analytically ! ! A56 A(29,30,39) 119.1905 calculate D2E/DX2 analytically ! ! A57 A(31,30,39) 120.1006 calculate D2E/DX2 analytically ! ! A58 A(30,31,32) 120.2082 calculate D2E/DX2 analytically ! ! A59 A(30,31,38) 119.6463 calculate D2E/DX2 analytically ! ! A60 A(32,31,38) 120.1454 calculate D2E/DX2 analytically ! ! A61 A(31,32,33) 119.6502 calculate D2E/DX2 analytically ! ! A62 A(31,32,37) 120.1768 calculate D2E/DX2 analytically ! ! A63 A(33,32,37) 120.1728 calculate D2E/DX2 analytically ! ! A64 A(32,33,34) 120.2618 calculate D2E/DX2 analytically ! ! A65 A(32,33,36) 120.1471 calculate D2E/DX2 analytically ! ! A66 A(34,33,36) 119.5903 calculate D2E/DX2 analytically ! ! A67 A(29,34,33) 120.6284 calculate D2E/DX2 analytically ! ! A68 A(29,34,35) 119.6121 calculate D2E/DX2 analytically ! ! A69 A(33,34,35) 119.7561 calculate D2E/DX2 analytically ! ! A70 A(1,40,41) 120.2866 calculate D2E/DX2 analytically ! ! A71 A(1,40,45) 121.4379 calculate D2E/DX2 analytically ! ! A72 A(41,40,45) 118.2552 calculate D2E/DX2 analytically ! ! A73 A(40,41,42) 120.6931 calculate D2E/DX2 analytically ! ! A74 A(40,41,50) 119.4383 calculate D2E/DX2 analytically ! ! A75 A(42,41,50) 119.8682 calculate D2E/DX2 analytically ! ! A76 A(41,42,43) 120.4051 calculate D2E/DX2 analytically ! ! A77 A(41,42,49) 119.4914 calculate D2E/DX2 analytically ! ! A78 A(43,42,49) 120.1034 calculate D2E/DX2 analytically ! ! A79 A(42,43,44) 119.4982 calculate D2E/DX2 analytically ! ! A80 A(42,43,48) 120.2747 calculate D2E/DX2 analytically ! ! A81 A(44,43,48) 120.226 calculate D2E/DX2 analytically ! ! A82 A(43,44,45) 120.2959 calculate D2E/DX2 analytically ! ! A83 A(43,44,47) 120.1289 calculate D2E/DX2 analytically ! ! A84 A(45,44,47) 119.5735 calculate D2E/DX2 analytically ! ! A85 A(40,45,44) 120.845 calculate D2E/DX2 analytically ! ! A86 A(40,45,46) 119.4435 calculate D2E/DX2 analytically ! ! A87 A(44,45,46) 119.7064 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.4521 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,29) 179.0682 calculate D2E/DX2 analytically ! ! D3 D(40,1,2,3) 174.5547 calculate D2E/DX2 analytically ! ! D4 D(40,1,2,29) -5.925 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.1846 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) -179.8154 calculate D2E/DX2 analytically ! ! D7 D(40,1,5,4) -175.367 calculate D2E/DX2 analytically ! ! D8 D(40,1,5,6) 4.633 calculate D2E/DX2 analytically ! ! D9 D(2,1,40,41) 145.8301 calculate D2E/DX2 analytically ! ! D10 D(2,1,40,45) -35.8349 calculate D2E/DX2 analytically ! ! D11 D(5,1,40,41) -39.829 calculate D2E/DX2 analytically ! ! D12 D(5,1,40,45) 138.506 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.6029 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,18) -178.939 calculate D2E/DX2 analytically ! ! D15 D(29,2,3,4) -178.939 calculate D2E/DX2 analytically ! ! D16 D(29,2,3,18) 1.5192 calculate D2E/DX2 analytically ! ! D17 D(1,2,29,30) -51.8642 calculate D2E/DX2 analytically ! ! D18 D(1,2,29,34) 127.9809 calculate D2E/DX2 analytically ! ! D19 D(3,2,29,30) 127.5958 calculate D2E/DX2 analytically ! ! D20 D(3,2,29,34) -52.5591 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.4521 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) 174.5547 calculate D2E/DX2 analytically ! ! D23 D(18,3,4,5) 179.0682 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,7) -5.925 calculate D2E/DX2 analytically ! ! D25 D(2,3,18,19) -52.5591 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,23) 127.5958 calculate D2E/DX2 analytically ! ! D27 D(4,3,18,19) 127.9809 calculate D2E/DX2 analytically ! ! D28 D(4,3,18,23) -51.8642 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,1) 0.1846 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) -179.8154 calculate D2E/DX2 analytically ! ! D31 D(7,4,5,1) -175.367 calculate D2E/DX2 analytically ! ! D32 D(7,4,5,6) 4.633 calculate D2E/DX2 analytically ! ! D33 D(3,4,7,8) 145.8301 calculate D2E/DX2 analytically ! ! D34 D(3,4,7,12) -35.8349 calculate D2E/DX2 analytically ! ! D35 D(5,4,7,8) -39.829 calculate D2E/DX2 analytically ! ! D36 D(5,4,7,12) 138.506 calculate D2E/DX2 analytically ! ! D37 D(4,7,8,9) 179.3769 calculate D2E/DX2 analytically ! ! D38 D(4,7,8,17) -0.3989 calculate D2E/DX2 analytically ! ! D39 D(12,7,8,9) 0.9897 calculate D2E/DX2 analytically ! ! D40 D(12,7,8,17) -178.7861 calculate D2E/DX2 analytically ! ! D41 D(4,7,12,11) -179.2281 calculate D2E/DX2 analytically ! ! D42 D(4,7,12,13) -0.0482 calculate D2E/DX2 analytically ! ! D43 D(8,7,12,11) -0.8603 calculate D2E/DX2 analytically ! ! D44 D(8,7,12,13) 178.3196 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,10) -0.4503 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,16) 179.6715 calculate D2E/DX2 analytically ! ! D47 D(17,8,9,10) 179.3246 calculate D2E/DX2 analytically ! ! D48 D(17,8,9,16) -0.5536 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,11) -0.2429 calculate D2E/DX2 analytically ! ! D50 D(8,9,10,15) -179.8507 calculate D2E/DX2 analytically ! ! D51 D(16,9,10,11) 179.6346 calculate D2E/DX2 analytically ! ! D52 D(16,9,10,15) 0.0267 calculate D2E/DX2 analytically ! ! D53 D(9,10,11,12) 0.373 calculate D2E/DX2 analytically ! ! D54 D(9,10,11,14) -179.1519 calculate D2E/DX2 analytically ! ! D55 D(15,10,11,12) 179.9811 calculate D2E/DX2 analytically ! ! D56 D(15,10,11,14) 0.4561 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,7) 0.1886 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,13) -178.9891 calculate D2E/DX2 analytically ! ! D59 D(14,11,12,7) 179.7163 calculate D2E/DX2 analytically ! ! D60 D(14,11,12,13) 0.5385 calculate D2E/DX2 analytically ! ! D61 D(3,18,19,20) -178.9896 calculate D2E/DX2 analytically ! ! D62 D(3,18,19,28) 0.346 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,20) 0.8579 calculate D2E/DX2 analytically ! ! D64 D(23,18,19,28) -179.8065 calculate D2E/DX2 analytically ! ! D65 D(3,18,23,22) 179.7306 calculate D2E/DX2 analytically ! ! D66 D(3,18,23,24) -0.4326 calculate D2E/DX2 analytically ! ! D67 D(19,18,23,22) -0.1188 calculate D2E/DX2 analytically ! ! D68 D(19,18,23,24) 179.718 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,21) -0.9833 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,27) 179.3357 calculate D2E/DX2 analytically ! ! D71 D(28,19,20,21) 179.682 calculate D2E/DX2 analytically ! ! D72 D(28,19,20,27) 0.001 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,22) 0.3535 calculate D2E/DX2 analytically ! ! D74 D(19,20,21,26) -179.5044 calculate D2E/DX2 analytically ! ! D75 D(27,20,21,22) -179.9673 calculate D2E/DX2 analytically ! ! D76 D(27,20,21,26) 0.1748 calculate D2E/DX2 analytically ! ! D77 D(20,21,22,23) 0.3836 calculate D2E/DX2 analytically ! ! D78 D(20,21,22,25) -179.7251 calculate D2E/DX2 analytically ! ! D79 D(26,21,22,23) -179.7585 calculate D2E/DX2 analytically ! ! D80 D(26,21,22,25) 0.1328 calculate D2E/DX2 analytically ! ! D81 D(21,22,23,18) -0.4995 calculate D2E/DX2 analytically ! ! D82 D(21,22,23,24) 179.6653 calculate D2E/DX2 analytically ! ! D83 D(25,22,23,18) 179.6087 calculate D2E/DX2 analytically ! ! D84 D(25,22,23,24) -0.2266 calculate D2E/DX2 analytically ! ! D85 D(2,29,30,31) 179.7306 calculate D2E/DX2 analytically ! ! D86 D(2,29,30,39) -0.4326 calculate D2E/DX2 analytically ! ! D87 D(34,29,30,31) -0.1188 calculate D2E/DX2 analytically ! ! D88 D(34,29,30,39) 179.718 calculate D2E/DX2 analytically ! ! D89 D(2,29,34,33) -178.9896 calculate D2E/DX2 analytically ! ! D90 D(2,29,34,35) 0.346 calculate D2E/DX2 analytically ! ! D91 D(30,29,34,33) 0.8579 calculate D2E/DX2 analytically ! ! D92 D(30,29,34,35) -179.8065 calculate D2E/DX2 analytically ! ! D93 D(29,30,31,32) -0.4995 calculate D2E/DX2 analytically ! ! D94 D(29,30,31,38) 179.6087 calculate D2E/DX2 analytically ! ! D95 D(39,30,31,32) 179.6653 calculate D2E/DX2 analytically ! ! D96 D(39,30,31,38) -0.2266 calculate D2E/DX2 analytically ! ! D97 D(30,31,32,33) 0.3836 calculate D2E/DX2 analytically ! ! D98 D(30,31,32,37) -179.7585 calculate D2E/DX2 analytically ! ! D99 D(38,31,32,33) -179.7251 calculate D2E/DX2 analytically ! ! D100 D(38,31,32,37) 0.1328 calculate D2E/DX2 analytically ! ! D101 D(31,32,33,34) 0.3535 calculate D2E/DX2 analytically ! ! D102 D(31,32,33,36) -179.9673 calculate D2E/DX2 analytically ! ! D103 D(37,32,33,34) -179.5044 calculate D2E/DX2 analytically ! ! D104 D(37,32,33,36) 0.1748 calculate D2E/DX2 analytically ! ! D105 D(32,33,34,29) -0.9833 calculate D2E/DX2 analytically ! ! D106 D(32,33,34,35) 179.682 calculate D2E/DX2 analytically ! ! D107 D(36,33,34,29) 179.3357 calculate D2E/DX2 analytically ! ! D108 D(36,33,34,35) 0.001 calculate D2E/DX2 analytically ! ! D109 D(1,40,41,42) 179.3769 calculate D2E/DX2 analytically ! ! D110 D(1,40,41,50) -0.3989 calculate D2E/DX2 analytically ! ! D111 D(45,40,41,42) 0.9897 calculate D2E/DX2 analytically ! ! D112 D(45,40,41,50) -178.7861 calculate D2E/DX2 analytically ! ! D113 D(1,40,45,44) -179.2281 calculate D2E/DX2 analytically ! ! D114 D(1,40,45,46) -0.0482 calculate D2E/DX2 analytically ! ! D115 D(41,40,45,44) -0.8603 calculate D2E/DX2 analytically ! ! D116 D(41,40,45,46) 178.3196 calculate D2E/DX2 analytically ! ! D117 D(40,41,42,43) -0.4503 calculate D2E/DX2 analytically ! ! D118 D(40,41,42,49) 179.6715 calculate D2E/DX2 analytically ! ! D119 D(50,41,42,43) 179.3246 calculate D2E/DX2 analytically ! ! D120 D(50,41,42,49) -0.5536 calculate D2E/DX2 analytically ! ! D121 D(41,42,43,44) -0.2429 calculate D2E/DX2 analytically ! ! D122 D(41,42,43,48) -179.8507 calculate D2E/DX2 analytically ! ! D123 D(49,42,43,44) 179.6346 calculate D2E/DX2 analytically ! ! D124 D(49,42,43,48) 0.0267 calculate D2E/DX2 analytically ! ! D125 D(42,43,44,45) 0.373 calculate D2E/DX2 analytically ! ! D126 D(42,43,44,47) -179.1519 calculate D2E/DX2 analytically ! ! D127 D(48,43,44,45) 179.9811 calculate D2E/DX2 analytically ! ! D128 D(48,43,44,47) 0.4561 calculate D2E/DX2 analytically ! ! D129 D(43,44,45,40) 0.1886 calculate D2E/DX2 analytically ! ! D130 D(43,44,45,46) -178.9891 calculate D2E/DX2 analytically ! ! D131 D(47,44,45,40) 179.7163 calculate D2E/DX2 analytically ! ! D132 D(47,44,45,46) 0.5385 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 -0.000020 -0.001340 0.000685 2 6 0 -0.000464 -0.000998 1.360096 3 6 0 1.431454 0.000989 1.873967 4 6 0 2.295448 0.015310 0.824535 5 6 0 1.449908 0.011872 -0.429480 6 8 0 1.860884 0.018517 -1.574705 7 6 0 3.760623 0.128029 0.781377 8 6 0 4.496190 -0.550605 -0.209114 9 6 0 5.884616 -0.439361 -0.265805 10 6 0 6.567624 0.356037 0.655217 11 6 0 5.848809 1.046451 1.634462 12 6 0 4.462420 0.936203 1.696584 13 1 0 3.912304 1.489447 2.450565 14 1 0 6.369117 1.679747 2.348367 15 1 0 7.649891 0.443167 0.607570 16 1 0 6.433409 -0.975984 -1.035318 17 1 0 3.973662 -1.161958 -0.935447 18 6 0 1.777061 -0.021078 3.310367 19 6 0 1.230933 0.913143 4.207945 20 6 0 1.583307 0.892160 5.556999 21 6 0 2.469931 -0.072991 6.037554 22 6 0 3.009368 -1.014847 5.158107 23 6 0 2.670959 -0.986719 3.806954 24 1 0 3.095456 -1.716200 3.124017 25 1 0 3.696880 -1.772530 5.524386 26 1 0 2.737291 -0.092983 7.090637 27 1 0 1.159302 1.628991 6.233867 28 1 0 0.536718 1.664158 3.844060 29 6 0 -1.180586 0.007575 2.249149 30 6 0 -2.189826 0.971351 2.073971 31 6 0 -3.310212 0.986833 2.901873 32 6 0 -3.449552 0.034002 3.913904 33 6 0 -2.456123 -0.929422 4.096835 34 6 0 -1.326319 -0.937834 3.279506 35 1 0 -0.556368 -1.687624 3.432344 36 1 0 -2.556510 -1.674734 4.881236 37 1 0 -4.325552 0.044151 4.556854 38 1 0 -4.076537 1.743242 2.755213 39 1 0 -2.085932 1.709376 1.284498 40 6 0 -1.103028 -0.108202 -0.965368 41 6 0 -1.043491 0.583289 -2.190509 42 6 0 -2.078663 0.477758 -3.118193 43 6 0 -3.188498 -0.324543 -2.849823 44 6 0 -3.253770 -1.027636 -1.644134 45 6 0 -2.223620 -0.923149 -0.713564 46 1 0 -2.276378 -1.486142 0.212422 47 1 0 -4.106937 -1.666314 -1.430497 48 1 0 -3.993207 -0.407184 -3.575617 49 1 0 -2.014947 1.024285 -4.055495 50 1 0 -0.180628 1.200146 -2.412552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359410 0.000000 3 C 2.357606 1.521334 0.000000 4 C 2.438889 2.357606 1.359410 0.000000 5 C 1.512450 2.303546 2.303546 1.512450 0.000000 6 O 2.438280 3.475349 3.475349 2.438280 1.216752 7 C 3.843000 3.807537 2.575833 1.470138 2.611335 8 C 4.534491 4.794204 3.746477 2.496389 3.105604 9 C 5.906929 6.121265 4.960160 3.778584 4.460610 10 C 6.609847 6.615445 5.290714 4.289085 5.242713 11 C 6.162458 5.948649 4.545699 3.787560 4.967952 12 C 4.865021 4.572626 3.176924 2.510833 3.801285 13 H 4.850838 4.326697 2.950015 2.726037 4.067098 14 H 6.993108 6.661317 5.236774 4.656951 5.890404 15 H 7.686809 7.700098 6.361465 5.375890 6.300896 16 H 6.588796 6.934214 5.868387 4.643752 5.116462 17 H 4.244234 4.734029 3.963341 2.701833 2.828996 18 C 3.756647 2.638855 1.477558 2.539569 3.754274 19 C 4.478009 3.234539 2.513900 3.658792 4.729266 20 C 5.846186 4.573845 3.792357 4.865411 6.052325 21 C 6.523004 5.290241 4.291779 5.216685 6.547532 22 C 6.056617 4.950947 3.782501 4.511180 5.891281 23 C 4.753187 3.754367 2.499677 3.168579 4.520567 24 H 4.719949 3.954499 2.698197 2.987600 4.280351 25 H 6.878623 5.843800 4.647912 5.220056 6.609198 26 H 7.600571 6.351603 5.378447 6.282593 7.630236 27 H 6.546340 5.268356 4.661887 5.758095 6.862924 28 H 4.222973 3.038320 2.729094 3.863853 4.671950 29 C 2.539569 1.477558 2.638855 3.756647 3.754274 30 C 3.168579 2.499677 3.754367 4.753187 4.520567 31 C 4.511180 3.782501 4.950947 6.056617 5.891281 32 C 5.216685 4.291779 5.290241 6.523004 6.547532 33 C 4.865411 3.792357 4.573845 5.846186 6.052325 34 C 3.658792 2.513900 3.234539 4.478009 4.729266 35 H 3.863853 2.729094 3.038320 4.222973 4.671950 36 H 5.758095 4.661887 5.268356 6.546340 6.862924 37 H 6.282593 5.378447 6.351603 7.600571 7.630236 38 H 5.220056 4.647912 5.843800 6.878623 6.609198 39 H 2.987600 2.698197 3.954499 4.719949 4.280351 40 C 1.470138 2.575833 3.807537 3.843000 2.611335 41 C 2.496389 3.746477 4.794204 4.534491 3.105604 42 C 3.778584 4.960160 6.121265 5.906929 4.460610 43 C 4.289085 5.290714 6.615445 6.609847 5.242713 44 C 3.787560 4.545699 5.948649 6.162458 4.967952 45 C 2.510833 3.176924 4.572626 4.865021 3.801285 46 H 2.726037 2.950015 4.326697 4.850838 4.067098 47 H 4.656951 5.236774 6.661317 6.993108 5.890404 48 H 5.375890 6.361465 7.700098 7.686809 6.300896 49 H 4.643752 5.868387 6.934214 6.588796 5.116462 50 H 2.701833 3.963341 4.734029 4.244234 2.828996 6 7 8 9 10 6 O 0.000000 7 C 3.028551 0.000000 8 C 3.022181 1.408076 0.000000 9 C 4.255971 2.435133 1.394028 0.000000 10 C 5.219183 2.819071 2.420725 1.395508 0.000000 11 C 5.221010 2.435524 2.789075 2.412454 1.397242 12 C 4.279190 1.408286 2.417318 2.786717 2.419282 13 H 4.751290 2.159319 3.402445 3.871561 3.399797 14 H 6.202769 3.415776 3.875956 3.399891 2.158325 15 H 6.201230 3.905884 3.405934 2.158202 1.086813 16 H 4.710409 3.415115 2.148575 1.086870 2.156433 17 H 2.503199 2.157994 1.083673 2.149956 3.400465 18 C 4.885952 3.217536 4.478930 5.462232 5.490131 19 C 5.885256 4.330947 5.684618 6.595489 6.435256 20 C 7.190376 5.303882 6.619254 7.360656 7.011299 21 C 7.637133 5.416059 6.584429 7.178206 6.778253 22 C 6.907794 4.585446 5.588669 6.165798 5.900553 23 C 5.534346 3.403549 4.432885 5.216758 5.188491 24 H 5.158624 3.054765 3.798741 4.571720 4.737625 25 H 7.548233 5.110022 5.916504 6.331654 6.039932 26 H 8.710262 6.395530 7.522600 8.008924 7.502512 27 H 8.003726 6.224902 7.576112 8.297735 7.873480 28 H 5.815889 4.704602 6.083652 7.065111 6.946346 29 C 4.885952 5.156007 6.211313 7.512778 7.918132 30 C 5.534346 6.147343 7.227146 8.524158 8.892941 31 C 6.907794 7.431739 8.542943 9.829195 10.149729 32 C 7.637133 7.861818 8.970834 10.238200 10.538813 33 C 7.190376 7.124492 8.186535 9.425535 9.742954 34 C 5.885256 5.766601 6.798679 8.050795 8.418749 35 H 5.815889 5.381508 6.330985 7.531317 7.914559 36 H 8.003726 7.743704 8.770171 9.963472 10.258318 37 H 8.710262 8.924544 10.044467 11.302184 11.575031 38 H 7.548233 8.241724 9.356314 10.635548 10.937664 39 H 5.158624 6.077499 7.117775 8.399413 8.781319 40 C 3.028551 5.173202 5.667352 7.030378 7.853707 41 C 3.022181 5.667352 5.991637 7.262848 8.128892 42 C 4.255971 7.030378 7.262848 8.508292 9.434603 43 C 5.219183 7.853707 8.128892 9.434603 10.388957 44 C 5.221010 7.511350 7.896121 9.260451 10.181422 45 C 4.279190 6.257074 6.749007 8.134987 8.988651 46 H 4.751290 6.274921 6.849861 8.241739 9.044671 47 H 6.202769 8.367230 8.760729 10.133757 11.062837 48 H 6.201230 8.910204 9.133662 10.417643 11.402352 49 H 4.710409 7.586555 7.724625 8.882967 9.813149 50 H 2.503199 5.184986 5.458287 6.639555 7.460740 11 12 13 14 15 11 C 0.000000 12 C 1.392153 0.000000 13 H 2.147632 1.084986 0.000000 14 H 1.086942 2.147829 2.466290 0.000000 15 H 2.159248 3.404263 4.296614 2.489957 0.000000 16 H 3.399959 3.873570 4.958397 4.301902 2.488553 17 H 3.872684 3.401287 4.301023 4.959529 4.297905 18 C 4.530719 3.275948 2.753218 4.990514 6.481572 19 C 5.288229 4.092673 3.257339 5.517848 7.374727 20 C 5.796949 4.816019 3.928220 5.815462 7.842314 21 C 5.661908 4.881855 4.169910 5.646755 7.522176 22 C 4.972671 4.230851 3.797047 5.142313 6.660904 23 C 4.353417 3.370553 3.084174 4.786845 6.088546 24 H 4.175161 3.307779 3.375938 4.780266 5.633671 25 H 5.263931 4.751353 4.487235 5.398719 6.686605 26 H 6.383549 5.755962 5.041329 6.230718 8.151763 27 H 6.594343 5.654863 4.681011 6.499373 8.671167 28 H 5.786381 4.533509 3.656081 6.021147 7.909672 29 C 7.132286 5.745537 5.307923 7.733306 8.992322 30 C 8.050992 6.663035 6.135653 8.592591 9.962396 31 C 9.246489 7.865690 7.254035 9.719871 11.210854 32 C 9.627068 8.266183 7.645692 10.077978 11.588654 33 C 8.884776 7.556983 7.008423 9.367484 10.779169 34 C 7.624043 6.287063 5.832839 8.181594 9.466718 35 H 7.192624 5.923307 5.570161 7.776666 8.936571 36 H 9.412533 8.137836 7.600379 9.865839 11.265893 37 H 10.633091 9.284684 8.624825 11.042125 12.616152 38 H 10.012697 8.642094 7.998675 10.453766 11.992151 39 H 7.970073 6.606703 6.114484 8.521769 9.841126 40 C 7.511350 6.257074 6.274921 8.367230 8.910204 41 C 7.896121 6.749007 6.849861 8.760729 9.133662 42 C 9.260451 8.134987 8.241739 10.133757 10.417643 43 C 10.181422 8.988651 9.044671 11.062837 11.402352 44 C 9.894846 8.634620 8.628725 10.764290 11.230462 45 C 8.634620 7.346368 7.313131 9.486074 10.054771 46 H 8.628725 7.313131 7.222410 9.451439 10.119743 47 H 10.764290 9.486074 9.451439 11.628570 12.117204 48 H 11.230462 10.054771 10.119743 12.117204 12.400963 49 H 9.706429 8.663167 8.813484 10.570317 10.746673 50 H 7.263337 6.205849 6.362837 8.111444 8.426814 16 17 18 19 20 16 H 0.000000 17 H 2.468788 0.000000 18 C 6.440372 4.914632 0.000000 19 C 7.624065 6.187333 1.405942 0.000000 20 C 8.394766 7.216998 2.432879 1.394472 0.000000 21 C 8.157823 7.215941 2.814305 2.419720 1.395905 22 C 7.077010 6.171135 2.433167 2.789764 2.414423 23 C 6.132189 4.921190 1.406456 2.417426 2.788518 24 H 5.384228 4.190188 2.155535 3.400705 3.874215 25 H 7.152117 6.494525 3.413967 3.876436 3.401298 26 H 8.970625 8.190808 3.900981 3.404602 2.157366 27 H 9.351104 8.192014 3.413386 2.149867 1.086670 28 H 8.096273 6.530177 2.159467 1.085527 2.150695 29 C 8.350331 6.170554 3.142400 3.236103 4.400394 30 C 9.371231 7.183049 4.271976 4.032224 5.135590 31 C 10.690756 8.508651 5.202220 4.725807 5.568230 32 C 11.098999 8.947102 5.261632 4.771404 5.363382 33 C 10.264742 8.168235 4.400394 4.123321 4.665536 34 C 8.878769 6.775387 3.236103 3.290541 4.123321 35 H 8.326068 6.314673 2.870042 3.249615 3.968331 36 H 10.784827 8.760130 4.897146 4.636287 4.917691 37 H 12.168332 10.024821 6.228954 5.634839 6.052604 38 H 11.498750 9.320239 6.138862 5.564956 6.372455 39 H 9.228861 7.063384 4.692689 4.492452 5.690819 40 C 7.586555 5.184986 5.156007 5.766601 7.124492 41 C 7.724625 5.458287 6.211313 6.798679 8.186535 42 C 8.882967 6.639555 7.512778 8.050795 9.425535 43 C 9.813149 7.460740 7.918132 8.418749 9.742954 44 C 9.706429 7.263337 7.132286 7.624043 8.884776 45 C 8.663167 6.205849 5.745537 6.287063 7.556983 46 H 8.813484 6.362837 5.307923 5.832839 7.008423 47 H 10.570317 8.111444 7.733306 8.181594 9.367484 48 H 10.746673 8.426814 8.992322 9.466718 10.779169 49 H 9.192239 7.097732 8.350331 8.878769 10.264742 50 H 7.097732 5.001950 6.170554 6.775387 8.168235 21 22 23 24 25 21 C 0.000000 22 C 1.396965 0.000000 23 C 2.418861 1.393171 0.000000 24 H 3.402957 2.153330 1.085700 0.000000 25 H 2.158050 1.086700 2.149322 2.475208 0.000000 26 H 1.086675 2.158363 3.403782 4.300836 2.488942 27 H 2.157089 3.401453 3.875172 4.960864 4.302675 28 H 3.400943 3.875278 3.403456 4.300282 4.961950 29 C 5.261632 5.202220 4.271976 4.692689 6.138862 30 C 6.205963 6.363057 5.519466 6.021606 7.354424 31 C 6.660764 7.002457 6.363057 6.956171 7.974397 32 C 6.289802 6.660764 6.205963 6.820870 7.545111 33 C 5.363382 5.568230 5.135590 5.690819 6.372455 34 C 4.771404 4.725807 4.032224 4.492452 5.564956 35 H 4.307278 4.018128 3.323739 3.664928 4.740671 36 H 5.400718 5.611694 5.380881 5.918975 6.287138 37 H 6.955917 7.435323 7.111696 7.760362 8.282263 38 H 7.545111 7.974397 7.354424 7.971276 8.969671 39 H 6.820870 6.956171 6.021606 6.478054 7.971276 40 C 7.861818 7.431739 6.147343 6.077499 8.241724 41 C 8.970834 8.542943 7.227146 7.117775 9.356314 42 C 10.238200 9.829195 8.524158 8.399413 10.635548 43 C 10.538813 10.149729 8.892941 8.781319 10.937664 44 C 9.627068 9.246489 8.050992 7.970073 10.012697 45 C 8.266183 7.865690 6.663035 6.606703 8.642094 46 H 7.645692 7.254035 6.135653 6.114484 7.998675 47 H 10.077978 9.719871 8.592591 8.521769 10.453766 48 H 11.588654 11.210854 9.962396 9.841126 11.992151 49 H 11.098999 10.690756 9.371231 9.228861 11.498750 50 H 8.947102 8.508651 7.183049 7.063384 9.320239 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.297711 2.469822 0.000000 29 C 6.228954 4.897146 2.870042 0.000000 30 C 7.111696 5.380881 3.323739 1.406456 0.000000 31 C 7.435323 5.611694 4.018128 2.433167 1.393171 32 C 6.955917 5.400718 4.307278 2.814305 2.418861 33 C 6.052604 4.917691 3.968331 2.432879 2.788518 34 C 5.634839 4.636287 3.249615 1.405942 2.417426 35 H 5.174376 4.668189 3.549478 2.159467 3.403456 36 H 5.950439 5.152812 4.668189 3.413386 3.875172 37 H 7.504839 5.950439 5.174376 3.900981 3.403782 38 H 8.282263 6.287138 4.740671 3.413967 2.149322 39 H 7.760362 5.918975 3.664928 2.155535 1.085700 40 C 8.924544 7.743704 5.381508 3.217536 3.403549 41 C 10.044467 8.770171 6.330985 4.478930 4.432885 42 C 11.302184 9.963472 7.531317 5.462232 5.216758 43 C 11.575031 10.258318 7.914559 5.490131 5.188491 44 C 10.633091 9.412533 7.192624 4.530719 4.353417 45 C 9.284684 8.137836 5.923307 3.275948 3.370553 46 H 8.624825 7.600379 5.570161 2.753218 3.084174 47 H 11.042125 9.865839 7.776666 4.990514 4.786845 48 H 12.616152 11.265893 8.936571 6.481572 6.088546 49 H 12.168332 10.784827 8.326068 6.440372 6.132189 50 H 10.024821 8.760130 6.314673 4.914632 4.921190 31 32 33 34 35 31 C 0.000000 32 C 1.396965 0.000000 33 C 2.414423 1.395905 0.000000 34 C 2.789764 2.419720 1.394472 0.000000 35 H 3.875278 3.400943 2.150695 1.085527 0.000000 36 H 3.401453 2.157089 1.086670 2.149867 2.469822 37 H 2.158363 1.086675 2.157366 3.404602 4.297711 38 H 1.086700 2.158050 3.401298 3.876436 4.961950 39 H 2.153330 3.402957 3.874215 3.400705 4.300282 40 C 4.585446 5.416059 5.303882 4.330947 4.704602 41 C 5.588669 6.584429 6.619254 5.684618 6.083652 42 C 6.165798 7.178206 7.360656 6.595489 7.065111 43 C 5.900553 6.778253 7.011299 6.435256 6.946346 44 C 4.972671 5.661908 5.796949 5.288229 5.786381 45 C 4.230851 4.881855 4.816019 4.092673 4.533509 46 H 3.797047 4.169910 3.928220 3.257339 3.656081 47 H 5.142313 5.646755 5.815462 5.517848 6.021147 48 H 6.660904 7.522176 7.842314 7.374727 7.909672 49 H 7.077010 8.157823 8.394766 7.624065 8.096273 50 H 6.171135 7.215941 7.216998 6.187333 6.530177 36 37 38 39 40 36 H 0.000000 37 H 2.487830 0.000000 38 H 4.302675 2.488942 0.000000 39 H 4.960864 4.300836 2.475208 0.000000 40 C 6.224902 6.395530 5.110022 3.054765 0.000000 41 C 7.576112 7.522600 5.916504 3.798741 1.408076 42 C 8.297735 8.008924 6.331654 4.571720 2.435133 43 C 7.873480 7.502512 6.039932 4.737625 2.819071 44 C 6.594343 6.383549 5.263931 4.175161 2.435524 45 C 5.654863 5.755962 4.751353 3.307779 1.408286 46 H 4.681011 5.041329 4.487235 3.375938 2.159319 47 H 6.499373 6.230718 5.398719 4.780266 3.415776 48 H 8.671167 8.151763 6.686605 5.633671 3.905884 49 H 9.351104 8.970625 7.152117 5.384228 3.415115 50 H 8.192014 8.190808 6.494525 4.190188 2.157994 41 42 43 44 45 41 C 0.000000 42 C 1.394028 0.000000 43 C 2.420725 1.395508 0.000000 44 C 2.789075 2.412454 1.397242 0.000000 45 C 2.417318 2.786717 2.419282 1.392153 0.000000 46 H 3.402445 3.871561 3.399797 2.147632 1.084986 47 H 3.875956 3.399891 2.158325 1.086942 2.147829 48 H 3.405934 2.158202 1.086813 2.159248 3.404263 49 H 2.148575 1.086870 2.156433 3.399959 3.873570 50 H 1.083673 2.149956 3.400465 3.872684 3.401287 46 47 48 49 50 46 H 0.000000 47 H 2.466290 0.000000 48 H 4.296614 2.489957 0.000000 49 H 4.958397 4.301902 2.488553 0.000000 50 H 4.301023 4.959529 4.297905 2.468788 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468444 -1.125880 1.037004 2 6 0 0.296080 -0.700679 -0.242641 3 6 0 -0.296080 0.700679 -0.242641 4 6 0 -0.468444 1.125880 1.037004 5 6 0 0.000000 -0.000000 1.931689 6 8 0 0.000000 -0.000000 3.148441 7 6 0 -0.900116 2.424932 1.573126 8 6 0 -1.670504 2.486834 2.750133 9 6 0 -2.073478 3.714626 3.273061 10 6 0 -1.710487 4.904777 2.641222 11 6 0 -0.934009 4.858459 1.480523 12 6 0 -0.531560 3.634519 0.953176 13 1 0 0.084997 3.610204 0.060730 14 1 0 -0.633850 5.779632 0.987786 15 1 0 -2.023780 5.860912 3.052096 16 1 0 -2.672270 3.739424 4.179769 17 1 0 -1.948062 1.568417 3.253938 18 6 0 -0.626622 1.440838 -1.477989 19 6 0 0.320938 1.613665 -2.502163 20 6 0 0.000000 2.332768 -3.653007 21 6 0 -1.276967 2.873980 -3.811113 22 6 0 -2.231391 2.698054 -2.806306 23 6 0 -1.908765 1.993174 -1.648730 24 1 0 -2.650224 1.862152 -0.866544 25 1 0 -3.229320 3.112112 -2.922974 26 1 0 -1.527974 3.427236 -4.712094 27 1 0 0.748816 2.465186 -4.429274 28 1 0 1.314898 1.191949 -2.390048 29 6 0 0.626622 -1.440838 -1.477989 30 6 0 1.908765 -1.993174 -1.648730 31 6 0 2.231391 -2.698054 -2.806306 32 6 0 1.276967 -2.873980 -3.811113 33 6 0 -0.000000 -2.332768 -3.653007 34 6 0 -0.320938 -1.613665 -2.502163 35 1 0 -1.314898 -1.191949 -2.390048 36 1 0 -0.748816 -2.465186 -4.429274 37 1 0 1.527974 -3.427236 -4.712094 38 1 0 3.229320 -3.112112 -2.922974 39 1 0 2.650224 -1.862152 -0.866544 40 6 0 0.900116 -2.424932 1.573126 41 6 0 1.670504 -2.486834 2.750133 42 6 0 2.073478 -3.714626 3.273061 43 6 0 1.710487 -4.904777 2.641222 44 6 0 0.934009 -4.858459 1.480523 45 6 0 0.531560 -3.634519 0.953176 46 1 0 -0.084997 -3.610204 0.060730 47 1 0 0.633850 -5.779632 0.987786 48 1 0 2.023780 -5.860912 3.052096 49 1 0 2.672270 -3.739424 4.179769 50 1 0 1.948062 -1.568417 3.253938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2043031 0.1356786 0.0867310 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.9111181206 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 Initial guess from the checkpoint file: "/scratch/webmo-5066/610469/Gau-11160.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1192.33855918 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 490 NBasis= 490 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 490 NOA= 101 NOB= 101 NVA= 389 NVB= 389 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 51 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=11111111111111111111111111111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 81. 81 vectors produced by pass 0 Test12= 4.85D-14 1.23D-09 XBig12= 6.17D+02 1.21D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.85D-14 1.23D-09 XBig12= 1.71D+02 3.18D+00. 81 vectors produced by pass 2 Test12= 4.85D-14 1.23D-09 XBig12= 8.66D+00 5.65D-01. 81 vectors produced by pass 3 Test12= 4.85D-14 1.23D-09 XBig12= 4.36D-01 5.18D-02. 81 vectors produced by pass 4 Test12= 4.85D-14 1.23D-09 XBig12= 4.30D-03 5.39D-03. 81 vectors produced by pass 5 Test12= 4.85D-14 1.23D-09 XBig12= 2.28D-05 4.28D-04. 43 vectors produced by pass 6 Test12= 4.85D-14 1.23D-09 XBig12= 8.46D-08 2.92D-05. 15 vectors produced by pass 7 Test12= 4.85D-14 1.23D-09 XBig12= 2.69D-10 1.31D-06. 3 vectors produced by pass 8 Test12= 4.85D-14 1.23D-09 XBig12= 9.63D-13 8.65D-08. 3 vectors produced by pass 9 Test12= 4.85D-14 1.23D-09 XBig12= 3.63D-15 4.53D-09. 3 vectors produced by pass 10 Test12= 4.85D-14 1.23D-09 XBig12= 3.11D-15 3.75D-09. 3 vectors produced by pass 11 Test12= 4.85D-14 1.23D-09 XBig12= 8.68D-15 6.63D-09. 1 vectors produced by pass 12 Test12= 4.85D-14 1.23D-09 XBig12= 2.98D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 557 with 81 vectors. Isotropic polarizability for W= 0.000000 320.80 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) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15091 -10.27637 -10.21765 -10.21743 -10.20740 Alpha occ. eigenvalues -- -10.20739 -10.19814 -10.19813 -10.19773 -10.19773 Alpha occ. eigenvalues -- -10.19709 -10.19709 -10.19694 -10.19693 -10.19629 Alpha occ. eigenvalues -- -10.19629 -10.19592 -10.19592 -10.19554 -10.19554 Alpha occ. eigenvalues -- -10.18616 -10.18616 -10.18535 -10.18535 -10.18480 Alpha occ. eigenvalues -- -10.18480 -10.18404 -10.18404 -10.18277 -10.18277 Alpha occ. eigenvalues -- -1.04556 -0.88611 -0.86083 -0.85422 -0.85015 Alpha occ. eigenvalues -- -0.83944 -0.78529 -0.76716 -0.75427 -0.75025 Alpha occ. eigenvalues -- -0.74925 -0.74242 -0.73826 -0.73811 -0.69399 Alpha occ. eigenvalues -- -0.66604 -0.62567 -0.61503 -0.60878 -0.60845 Alpha occ. eigenvalues -- -0.59891 -0.59809 -0.58336 -0.58212 -0.54505 Alpha occ. eigenvalues -- -0.53454 -0.52409 -0.51237 -0.49423 -0.49275 Alpha occ. eigenvalues -- -0.47771 -0.46426 -0.45884 -0.45777 -0.45553 Alpha occ. eigenvalues -- -0.44819 -0.44422 -0.43932 -0.43317 -0.42622 Alpha occ. eigenvalues -- -0.42526 -0.41833 -0.41711 -0.41628 -0.41139 Alpha occ. eigenvalues -- -0.40941 -0.40102 -0.39862 -0.37378 -0.36965 Alpha occ. eigenvalues -- -0.36234 -0.36117 -0.35375 -0.35278 -0.35128 Alpha occ. eigenvalues -- -0.34919 -0.34453 -0.33929 -0.33842 -0.33495 Alpha occ. eigenvalues -- -0.31919 -0.28078 -0.26958 -0.26030 -0.25633 Alpha occ. eigenvalues -- -0.25188 -0.24543 -0.24308 -0.23991 -0.23217 Alpha occ. eigenvalues -- -0.19909 Alpha virt. eigenvalues -- -0.09904 -0.02381 -0.01231 -0.00701 -0.00239 Alpha virt. eigenvalues -- 0.00051 0.00407 0.00935 0.01011 0.08028 Alpha virt. eigenvalues -- 0.08970 0.09128 0.09965 0.10220 0.10349 Alpha virt. eigenvalues -- 0.13882 0.14064 0.14479 0.14921 0.15018 Alpha virt. eigenvalues -- 0.15164 0.15506 0.15755 0.16260 0.16628 Alpha virt. eigenvalues -- 0.16712 0.17077 0.17995 0.18244 0.18477 Alpha virt. eigenvalues -- 0.18550 0.18963 0.19138 0.19973 0.20570 Alpha virt. eigenvalues -- 0.22162 0.23537 0.25193 0.25992 0.27918 Alpha virt. eigenvalues -- 0.28494 0.29096 0.29368 0.29961 0.30016 Alpha virt. eigenvalues -- 0.30364 0.31017 0.31132 0.31725 0.31768 Alpha virt. eigenvalues -- 0.32198 0.33613 0.34748 0.35085 0.35823 Alpha virt. eigenvalues -- 0.36580 0.38278 0.39522 0.42398 0.44252 Alpha virt. eigenvalues -- 0.44916 0.47711 0.47857 0.48261 0.48708 Alpha virt. eigenvalues -- 0.49826 0.50347 0.50738 0.52396 0.52720 Alpha virt. eigenvalues -- 0.53265 0.53635 0.53859 0.54211 0.54282 Alpha virt. eigenvalues -- 0.54763 0.56008 0.56122 0.56415 0.56526 Alpha virt. eigenvalues -- 0.56990 0.57273 0.57922 0.58187 0.58397 Alpha virt. eigenvalues -- 0.58798 0.59117 0.59358 0.59545 0.59747 Alpha virt. eigenvalues -- 0.60107 0.60122 0.60514 0.61004 0.61113 Alpha virt. eigenvalues -- 0.61175 0.61445 0.61738 0.61852 0.62141 Alpha virt. eigenvalues -- 0.62494 0.62581 0.62817 0.62992 0.63429 Alpha virt. eigenvalues -- 0.63623 0.64244 0.64828 0.64960 0.67100 Alpha virt. eigenvalues -- 0.67564 0.68268 0.68558 0.68793 0.68963 Alpha virt. eigenvalues -- 0.69038 0.71458 0.73569 0.75229 0.76953 Alpha virt. eigenvalues -- 0.77250 0.77939 0.80079 0.80278 0.81583 Alpha virt. eigenvalues -- 0.82216 0.82444 0.83234 0.83466 0.83654 Alpha virt. eigenvalues -- 0.83862 0.84076 0.84385 0.84417 0.84963 Alpha virt. eigenvalues -- 0.85477 0.85597 0.85624 0.86504 0.87042 Alpha virt. eigenvalues -- 0.89328 0.89636 0.89977 0.90244 0.90676 Alpha virt. eigenvalues -- 0.90961 0.91840 0.91941 0.92669 0.94797 Alpha virt. eigenvalues -- 0.94931 0.95466 0.95940 0.96355 0.96766 Alpha virt. eigenvalues -- 0.97509 0.98225 0.98780 0.99462 1.00239 Alpha virt. eigenvalues -- 1.00587 1.01345 1.02136 1.02243 1.03534 Alpha virt. eigenvalues -- 1.03833 1.05082 1.05232 1.09164 1.10136 Alpha virt. eigenvalues -- 1.10265 1.11622 1.12730 1.13488 1.13791 Alpha virt. eigenvalues -- 1.14213 1.14882 1.15317 1.16350 1.17571 Alpha virt. eigenvalues -- 1.18053 1.18345 1.19197 1.20294 1.21986 Alpha virt. eigenvalues -- 1.22306 1.24439 1.25547 1.25771 1.26263 Alpha virt. eigenvalues -- 1.26646 1.27306 1.27941 1.33287 1.33954 Alpha virt. eigenvalues -- 1.35167 1.35479 1.38183 1.39198 1.40314 Alpha virt. eigenvalues -- 1.41355 1.41855 1.43005 1.43861 1.44187 Alpha virt. eigenvalues -- 1.44656 1.45244 1.45406 1.45879 1.46282 Alpha virt. eigenvalues -- 1.47050 1.47925 1.48200 1.48711 1.49141 Alpha virt. eigenvalues -- 1.49643 1.49900 1.50021 1.50167 1.50820 Alpha virt. eigenvalues -- 1.51078 1.51794 1.52069 1.52087 1.54358 Alpha virt. eigenvalues -- 1.57885 1.60855 1.65074 1.66346 1.68402 Alpha virt. eigenvalues -- 1.71003 1.72477 1.73552 1.75720 1.75766 Alpha virt. eigenvalues -- 1.79564 1.79999 1.80680 1.81250 1.81488 Alpha virt. eigenvalues -- 1.82203 1.82748 1.83390 1.83553 1.85772 Alpha virt. eigenvalues -- 1.86562 1.89246 1.89583 1.90506 1.91860 Alpha virt. eigenvalues -- 1.92180 1.92724 1.93168 1.93171 1.93958 Alpha virt. eigenvalues -- 1.94655 1.96391 1.97505 1.98086 1.98800 Alpha virt. eigenvalues -- 1.98932 1.99171 2.01871 2.04159 2.04161 Alpha virt. eigenvalues -- 2.04201 2.06298 2.06487 2.06738 2.07346 Alpha virt. eigenvalues -- 2.09542 2.10067 2.13544 2.13919 2.13923 Alpha virt. eigenvalues -- 2.14305 2.14872 2.14973 2.15550 2.15552 Alpha virt. eigenvalues -- 2.16232 2.16321 2.17396 2.17405 2.19141 Alpha virt. eigenvalues -- 2.20394 2.21869 2.22189 2.25290 2.25421 Alpha virt. eigenvalues -- 2.27380 2.29024 2.30167 2.30351 2.30418 Alpha virt. eigenvalues -- 2.31187 2.31478 2.31852 2.32169 2.32764 Alpha virt. eigenvalues -- 2.36348 2.36439 2.37400 2.38699 2.38712 Alpha virt. eigenvalues -- 2.41775 2.43447 2.44315 2.46831 2.50862 Alpha virt. eigenvalues -- 2.52301 2.55738 2.58405 2.58597 2.59121 Alpha virt. eigenvalues -- 2.59148 2.60161 2.60916 2.61495 2.63708 Alpha virt. eigenvalues -- 2.64306 2.64971 2.65148 2.65766 2.67020 Alpha virt. eigenvalues -- 2.68071 2.68878 2.71480 2.71839 2.72836 Alpha virt. eigenvalues -- 2.73691 2.73879 2.74563 2.74984 2.75684 Alpha virt. eigenvalues -- 2.76439 2.76952 2.77399 2.77920 2.80413 Alpha virt. eigenvalues -- 2.80696 2.82853 2.85317 2.86525 2.88956 Alpha virt. eigenvalues -- 2.91183 2.91310 2.98939 3.00367 3.05998 Alpha virt. eigenvalues -- 3.10285 3.15235 3.16181 3.20059 3.34490 Alpha virt. eigenvalues -- 3.39731 3.40913 3.43854 3.45231 3.98588 Alpha virt. eigenvalues -- 4.08672 4.09044 4.09224 4.09636 4.09957 Alpha virt. eigenvalues -- 4.11950 4.12742 4.13755 4.13969 4.15139 Alpha virt. eigenvalues -- 4.17294 4.17906 4.21023 4.23411 4.30440 Alpha virt. eigenvalues -- 4.33254 4.33778 4.35266 4.35859 4.38520 Alpha virt. eigenvalues -- 4.39393 4.41523 4.51021 4.59676 4.66908 Alpha virt. eigenvalues -- 4.69615 4.69748 4.82041 4.84254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387883 0.440980 -0.001259 -0.146849 0.267497 -0.075080 2 C 0.440980 5.193208 0.306506 -0.001259 -0.022575 0.005533 3 C -0.001259 0.306506 5.193208 0.440980 -0.022575 0.005533 4 C -0.146849 -0.001259 0.440980 5.387883 0.267497 -0.075080 5 C 0.267497 -0.022575 -0.022575 0.267497 4.719894 0.523905 6 O -0.075080 0.005533 0.005533 -0.075080 0.523905 8.062637 7 C 0.008468 0.006936 -0.074808 0.329186 -0.052694 -0.006342 8 C 0.000590 -0.000439 0.008132 -0.037288 -0.007999 0.000994 9 C -0.000002 0.000002 -0.000171 0.005570 0.000357 0.000040 10 C 0.000000 -0.000000 0.000013 0.000765 0.000002 0.000003 11 C 0.000000 -0.000001 0.000395 0.006943 -0.000098 -0.000001 12 C -0.000278 0.000311 -0.014529 -0.044293 0.003527 -0.000146 13 H 0.000021 -0.000089 0.001579 -0.010240 -0.000065 0.000001 14 H -0.000000 0.000000 -0.000004 -0.000219 0.000001 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000002 0.000000 0.000000 16 H 0.000000 -0.000000 0.000001 -0.000184 -0.000005 -0.000005 17 H 0.000095 0.000005 -0.000125 -0.011814 0.003040 0.009257 18 C 0.010331 -0.065837 0.316361 -0.086736 0.007226 -0.000050 19 C 0.000312 -0.006293 -0.038187 0.002850 -0.000287 0.000000 20 C 0.000005 0.000231 0.005249 -0.000115 0.000001 -0.000000 21 C -0.000000 0.000010 0.000844 0.000027 0.000000 -0.000000 22 C 0.000002 -0.000104 0.006481 0.000493 0.000000 -0.000000 23 C -0.000303 0.003145 -0.041277 -0.007583 0.000163 -0.000000 24 H 0.000017 0.000075 -0.007936 0.002405 -0.000084 0.000001 25 H -0.000000 0.000001 -0.000208 -0.000006 -0.000000 0.000000 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000195 0.000000 -0.000000 0.000000 28 H -0.000222 0.000600 -0.007070 0.000122 0.000018 0.000000 29 C -0.086736 0.316361 -0.065837 0.010331 0.007226 -0.000050 30 C -0.007583 -0.041277 0.003145 -0.000303 0.000163 -0.000000 31 C 0.000493 0.006481 -0.000104 0.000002 0.000000 -0.000000 32 C 0.000027 0.000844 0.000010 -0.000000 0.000000 -0.000000 33 C -0.000115 0.005249 0.000231 0.000005 0.000001 -0.000000 34 C 0.002850 -0.038187 -0.006293 0.000312 -0.000287 0.000000 35 H 0.000122 -0.007070 0.000600 -0.000222 0.000018 0.000000 36 H 0.000000 -0.000195 -0.000000 0.000000 -0.000000 0.000000 37 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000006 -0.000208 0.000001 -0.000000 -0.000000 0.000000 39 H 0.002405 -0.007936 0.000075 0.000017 -0.000084 0.000001 40 C 0.329186 -0.074808 0.006936 0.008468 -0.052694 -0.006342 41 C -0.037288 0.008132 -0.000439 0.000590 -0.007999 0.000994 42 C 0.005570 -0.000171 0.000002 -0.000002 0.000357 0.000040 43 C 0.000765 0.000013 -0.000000 0.000000 0.000002 0.000003 44 C 0.006943 0.000395 -0.000001 0.000000 -0.000098 -0.000001 45 C -0.044293 -0.014529 0.000311 -0.000278 0.003527 -0.000146 46 H -0.010240 0.001579 -0.000089 0.000021 -0.000065 0.000001 47 H -0.000219 -0.000004 0.000000 -0.000000 0.000001 -0.000000 48 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 49 H -0.000184 0.000001 -0.000000 0.000000 -0.000005 -0.000005 50 H -0.011814 -0.000125 0.000005 0.000095 0.003040 0.009257 7 8 9 10 11 12 1 C 0.008468 0.000590 -0.000002 0.000000 0.000000 -0.000278 2 C 0.006936 -0.000439 0.000002 -0.000000 -0.000001 0.000311 3 C -0.074808 0.008132 -0.000171 0.000013 0.000395 -0.014529 4 C 0.329186 -0.037288 0.005570 0.000765 0.006943 -0.044293 5 C -0.052694 -0.007999 0.000357 0.000002 -0.000098 0.003527 6 O -0.006342 0.000994 0.000040 0.000003 -0.000001 -0.000146 7 C 4.784675 0.507239 -0.011683 -0.033493 -0.013301 0.531082 8 C 0.507239 4.993550 0.510384 -0.035726 -0.044630 -0.062399 9 C -0.011683 0.510384 4.882375 0.545619 -0.025224 -0.045141 10 C -0.033493 -0.035726 0.545619 4.859585 0.544515 -0.037340 11 C -0.013301 -0.044630 -0.025224 0.544515 4.879361 0.517364 12 C 0.531082 -0.062399 -0.045141 -0.037340 0.517364 4.988799 13 H -0.041041 0.005923 0.000272 0.004768 -0.043336 0.351597 14 H 0.003478 0.000793 0.004590 -0.043612 0.356591 -0.038543 15 H 0.000495 0.004815 -0.043304 0.358681 -0.043791 0.004975 16 H 0.003441 -0.038523 0.357951 -0.044075 0.004629 0.000780 17 H -0.038463 0.354222 -0.042836 0.004741 0.000255 0.005984 18 C -0.010053 0.000375 -0.000011 0.000002 -0.000008 -0.000716 19 C 0.000628 0.000006 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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 0.000000 -0.000000 -0.000000 29 C 0.000002 -0.000008 -0.000716 0.005639 -0.000001 -0.000000 30 C 0.000007 -0.000065 0.000764 -0.000820 0.000010 0.000000 31 C 0.000001 -0.000074 -0.000088 -0.000514 0.000003 0.000000 32 C -0.000000 -0.000003 0.000052 0.000018 -0.000001 -0.000000 33 C 0.000000 0.000003 -0.000073 0.000345 -0.000000 0.000000 34 C 0.000000 -0.000004 -0.001576 0.002852 -0.000001 0.000000 35 H 0.000000 0.000001 -0.000003 0.000063 -0.000000 -0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 37 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000000 38 H -0.000000 0.000002 0.000008 -0.000001 -0.000000 0.000000 39 H -0.000002 -0.000159 -0.000071 0.000072 -0.000001 -0.000000 40 C -0.033493 -0.013301 0.531082 -0.041041 0.003478 0.000495 41 C -0.035726 -0.044630 -0.062399 0.005923 0.000793 0.004815 42 C 0.545619 -0.025224 -0.045141 0.000272 0.004590 -0.043304 43 C 4.859585 0.544515 -0.037340 0.004768 -0.043612 0.358681 44 C 0.544515 4.879361 0.517364 -0.043336 0.356591 -0.043791 45 C -0.037340 0.517364 4.988799 0.351597 -0.038543 0.004975 46 H 0.004768 -0.043336 0.351597 0.588835 -0.005554 -0.000172 47 H -0.043612 0.356591 -0.038543 -0.005554 0.599162 -0.005557 48 H 0.358681 -0.043791 0.004975 -0.000172 -0.005557 0.601376 49 H -0.044075 0.004629 0.000780 0.000016 -0.000188 -0.005575 50 H 0.004741 0.000255 0.005984 -0.000159 0.000016 -0.000164 49 50 1 C -0.000184 -0.011814 2 C 0.000001 -0.000125 3 C -0.000000 0.000005 4 C 0.000000 0.000095 5 C -0.000005 0.003040 6 O -0.000005 0.009257 7 C 0.000000 0.000001 8 C -0.000000 0.000000 9 C -0.000000 -0.000000 10 C 0.000000 0.000000 11 C 0.000000 -0.000000 12 C -0.000000 -0.000000 13 H 0.000000 -0.000000 14 H -0.000000 0.000000 15 H 0.000000 -0.000000 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 C 0.000000 0.000001 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 C -0.000000 -0.000000 24 H -0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 0.000000 27 H -0.000000 -0.000000 28 H -0.000000 -0.000000 29 C 0.000000 -0.000000 30 C -0.000000 -0.000005 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 H 0.000000 -0.000000 36 H -0.000000 0.000000 37 H 0.000000 -0.000000 38 H 0.000000 -0.000000 39 H -0.000000 0.000013 40 C 0.003441 -0.038463 41 C -0.038523 0.354222 42 C 0.357951 -0.042836 43 C -0.044075 0.004741 44 C 0.004629 0.000255 45 C 0.000780 0.005984 46 H 0.000016 -0.000159 47 H -0.000188 0.000016 48 H -0.005575 -0.000164 49 H 0.596639 -0.005505 50 H -0.005505 0.571940 Mulliken charges: 1 1 C -0.042092 2 C -0.015491 3 C -0.015491 4 C -0.042092 5 C 0.360148 6 O -0.454955 7 C 0.103455 8 C -0.160071 9 C -0.138801 10 C -0.124454 11 C -0.139364 12 C -0.160049 13 H 0.139990 14 H 0.129038 15 H 0.128219 16 H 0.130602 17 H 0.149500 18 C 0.050480 19 C -0.151921 20 C -0.136129 21 C -0.124077 22 C -0.136584 23 C -0.148894 24 H 0.146340 25 H 0.135682 26 H 0.133398 27 H 0.135071 28 H 0.143556 29 C 0.050480 30 C -0.148894 31 C -0.136584 32 C -0.124077 33 C -0.136129 34 C -0.151921 35 H 0.143556 36 H 0.135071 37 H 0.133398 38 H 0.135682 39 H 0.146340 40 C 0.103455 41 C -0.160071 42 C -0.138801 43 C -0.124454 44 C -0.139364 45 C -0.160049 46 H 0.139990 47 H 0.129038 48 H 0.128219 49 H 0.130602 50 H 0.149500 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042092 2 C -0.015491 3 C -0.015491 4 C -0.042092 5 C 0.360148 6 O -0.454955 7 C 0.103455 8 C -0.010571 9 C -0.008199 10 C 0.003765 11 C -0.010326 12 C -0.020059 18 C 0.050480 19 C -0.008365 20 C -0.001058 21 C 0.009321 22 C -0.000902 23 C -0.002554 29 C 0.050480 30 C -0.002554 31 C -0.000902 32 C 0.009321 33 C -0.001058 34 C -0.008365 40 C 0.103455 41 C -0.010571 42 C -0.008199 43 C 0.003765 44 C -0.010326 45 C -0.020059 APT charges: 1 1 C -0.195433 2 C 0.188493 3 C 0.188493 4 C -0.195433 5 C 0.763573 6 O -0.684595 7 C 0.062577 8 C -0.031759 9 C -0.001913 10 C -0.039493 11 C -0.030460 12 C -0.071393 13 H 0.037455 14 H 0.003351 15 H 0.005798 16 H 0.002066 17 H 0.056916 18 C -0.024222 19 C -0.007115 20 C -0.020014 21 C -0.014483 22 C -0.008741 23 C -0.059236 24 H 0.039749 25 H 0.009984 26 H 0.011055 27 H 0.008636 28 H 0.038694 29 C -0.024222 30 C -0.059236 31 C -0.008741 32 C -0.014483 33 C -0.020014 34 C -0.007115 35 H 0.038694 36 H 0.008636 37 H 0.011055 38 H 0.009984 39 H 0.039749 40 C 0.062577 41 C -0.031759 42 C -0.001913 43 C -0.039493 44 C -0.030460 45 C -0.071392 46 H 0.037455 47 H 0.003351 48 H 0.005798 49 H 0.002066 50 H 0.056916 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.195433 2 C 0.188493 3 C 0.188493 4 C -0.195433 5 C 0.763573 6 O -0.684595 7 C 0.062577 8 C 0.025157 9 C 0.000153 10 C -0.033695 11 C -0.027109 12 C -0.033937 18 C -0.024222 19 C 0.031579 20 C -0.011378 21 C -0.003428 22 C 0.001243 23 C -0.019487 29 C -0.024222 30 C -0.019487 31 C 0.001243 32 C -0.003428 33 C -0.011378 34 C 0.031579 40 C 0.062577 41 C 0.025157 42 C 0.000153 43 C -0.033695 44 C -0.027109 45 C -0.033937 Electronic spatial extent (au): = 12025.1883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.6801 Tot= 3.6801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.1251 YY= -156.9538 ZZ= -164.3885 XY= -6.4142 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9693 YY= 4.2020 ZZ= -3.2327 XY= -6.4142 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -55.0198 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2151 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2677 XYZ= -12.9399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1862.9741 YYYY= -7937.9466 ZZZZ= -6013.8292 XXXY= 1487.7283 XXXZ= -0.0000 YYYX= 1352.8513 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1686.0892 XXZZ= -1225.9883 YYZZ= -2220.8032 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 335.9874 N-N= 2.607911118121D+03 E-N=-7.979731758413D+03 KE= 1.180785713327D+03 Symmetry A KE= 6.377031507797D+02 Symmetry B KE= 5.430825625474D+02 Exact polarizability: 217.579 -83.586 364.557 0.000 0.000 380.252 Approx polarizability: 383.350-100.395 514.660 0.000 -0.000 635.729 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5627 -2.3988 -1.3727 -0.0003 -0.0003 0.0004 Low frequencies --- 25.7485 37.4338 44.3313 Diagonal vibrational polarizability: 24.4338461 12.9470869 10.9933526 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 B A Frequencies -- 25.7476 37.4332 44.3306 Red. masses -- 5.4895 4.7925 4.2892 Frc consts -- 0.0021 0.0040 0.0050 IR Inten -- 0.0003 0.4998 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.07 0.03 -0.01 0.00 0.01 -0.03 2 6 -0.00 -0.00 -0.00 0.06 0.03 -0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.00 0.06 0.03 0.00 -0.01 -0.00 -0.03 4 6 -0.01 -0.01 -0.00 0.07 0.03 0.01 -0.00 -0.01 -0.03 5 6 -0.00 -0.00 -0.00 0.12 0.04 -0.00 -0.00 -0.00 -0.03 6 8 -0.00 -0.00 -0.00 0.20 0.06 -0.00 -0.00 -0.00 -0.03 7 6 -0.04 -0.02 0.00 0.02 0.01 0.01 -0.00 -0.01 -0.02 8 6 -0.09 -0.05 -0.02 0.08 -0.03 0.05 -0.09 -0.03 -0.08 9 6 -0.13 -0.07 -0.02 0.01 -0.05 0.05 -0.09 -0.04 -0.06 10 6 -0.12 -0.05 0.02 -0.14 -0.04 0.00 0.00 -0.02 0.01 11 6 -0.08 -0.02 0.05 -0.20 0.01 -0.04 0.09 -0.01 0.07 12 6 -0.04 -0.00 0.04 -0.12 0.03 -0.04 0.09 -0.00 0.05 13 1 -0.01 0.02 0.06 -0.17 0.07 -0.07 0.15 0.01 0.10 14 1 -0.08 -0.00 0.07 -0.31 0.02 -0.08 0.16 0.00 0.13 15 1 -0.16 -0.06 0.02 -0.20 -0.05 -0.00 0.01 -0.03 0.03 16 1 -0.16 -0.09 -0.04 0.06 -0.09 0.08 -0.16 -0.05 -0.11 17 1 -0.09 -0.07 -0.05 0.19 -0.04 0.09 -0.16 -0.04 -0.13 18 6 0.06 0.02 -0.01 0.03 0.02 0.00 -0.03 0.02 -0.01 19 6 0.10 -0.00 0.03 0.04 0.08 0.02 -0.08 -0.01 -0.06 20 6 0.17 0.03 0.03 0.02 0.06 0.02 -0.10 0.03 -0.03 21 6 0.19 0.08 -0.01 -0.01 -0.03 -0.01 -0.08 0.11 0.05 22 6 0.15 0.10 -0.04 -0.02 -0.09 -0.03 -0.03 0.14 0.10 23 6 0.09 0.07 -0.04 -0.00 -0.07 -0.02 -0.01 0.09 0.07 24 1 0.05 0.09 -0.07 -0.01 -0.11 -0.04 0.03 0.12 0.10 25 1 0.17 0.15 -0.07 -0.05 -0.16 -0.05 -0.02 0.20 0.17 26 1 0.25 0.11 -0.01 -0.03 -0.05 -0.02 -0.10 0.15 0.08 27 1 0.20 0.01 0.05 0.03 0.10 0.03 -0.14 0.01 -0.07 28 1 0.08 -0.05 0.05 0.07 0.14 0.04 -0.09 -0.06 -0.13 29 6 -0.06 -0.02 -0.01 0.03 0.02 -0.00 0.03 -0.02 -0.01 30 6 -0.09 -0.07 -0.04 -0.00 -0.07 0.02 0.01 -0.09 0.07 31 6 -0.15 -0.10 -0.04 -0.02 -0.09 0.03 0.03 -0.14 0.10 32 6 -0.19 -0.08 -0.01 -0.01 -0.03 0.01 0.08 -0.11 0.05 33 6 -0.17 -0.03 0.03 0.02 0.06 -0.02 0.10 -0.03 -0.03 34 6 -0.10 0.00 0.03 0.04 0.08 -0.02 0.08 0.01 -0.06 35 1 -0.08 0.05 0.05 0.07 0.14 -0.04 0.09 0.06 -0.13 36 1 -0.20 -0.01 0.05 0.03 0.10 -0.03 0.14 -0.01 -0.07 37 1 -0.25 -0.11 -0.01 -0.03 -0.05 0.02 0.10 -0.15 0.08 38 1 -0.17 -0.15 -0.07 -0.05 -0.16 0.05 0.02 -0.20 0.17 39 1 -0.05 -0.09 -0.07 -0.01 -0.11 0.04 -0.03 -0.12 0.10 40 6 0.04 0.02 0.00 0.02 0.01 -0.01 0.00 0.01 -0.02 41 6 0.09 0.05 -0.02 0.08 -0.03 -0.05 0.09 0.03 -0.08 42 6 0.13 0.07 -0.02 0.01 -0.05 -0.05 0.09 0.04 -0.06 43 6 0.12 0.05 0.02 -0.14 -0.04 -0.00 -0.00 0.02 0.01 44 6 0.08 0.02 0.05 -0.20 0.01 0.04 -0.09 0.01 0.07 45 6 0.04 0.00 0.04 -0.12 0.03 0.04 -0.09 0.00 0.05 46 1 0.01 -0.02 0.06 -0.17 0.07 0.07 -0.15 -0.01 0.10 47 1 0.08 0.00 0.07 -0.31 0.02 0.08 -0.16 -0.00 0.13 48 1 0.16 0.06 0.02 -0.20 -0.05 0.00 -0.01 0.03 0.03 49 1 0.16 0.09 -0.04 0.06 -0.09 -0.08 0.16 0.05 -0.11 50 1 0.09 0.07 -0.05 0.19 -0.04 -0.09 0.16 0.04 -0.13 4 5 6 B B A Frequencies -- 46.5418 53.4775 58.5314 Red. masses -- 4.3813 4.8811 5.1628 Frc consts -- 0.0056 0.0082 0.0104 IR Inten -- 0.3715 0.1203 0.0160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.00 -0.06 0.03 -0.00 0.02 0.01 -0.04 2 6 -0.08 -0.04 -0.00 -0.04 0.04 0.00 0.01 -0.00 -0.04 3 6 -0.08 -0.04 0.00 -0.04 0.04 -0.00 -0.01 0.00 -0.04 4 6 -0.08 -0.03 -0.00 -0.06 0.03 0.00 -0.02 -0.01 -0.04 5 6 -0.09 -0.04 0.00 -0.05 0.03 -0.00 -0.00 -0.00 -0.04 6 8 -0.11 -0.06 0.00 -0.03 0.02 -0.00 -0.00 -0.00 -0.04 7 6 -0.03 -0.01 -0.01 -0.04 0.03 0.03 -0.02 -0.03 0.01 8 6 0.06 0.03 0.05 0.03 0.01 0.09 -0.01 -0.08 0.02 9 6 0.13 0.06 0.05 0.08 -0.00 0.14 0.04 -0.11 0.11 10 6 0.11 0.03 -0.00 0.04 0.01 0.15 0.08 -0.08 0.19 11 6 0.02 -0.01 -0.06 -0.04 0.03 0.09 0.05 -0.02 0.17 12 6 -0.05 -0.04 -0.06 -0.09 0.04 0.03 0.00 0.00 0.08 13 1 -0.11 -0.07 -0.11 -0.15 0.06 -0.01 -0.01 0.04 0.06 14 1 0.01 -0.03 -0.11 -0.08 0.04 0.09 0.08 0.00 0.23 15 1 0.17 0.05 -0.00 0.08 0.00 0.19 0.12 -0.09 0.26 16 1 0.20 0.09 0.10 0.14 -0.02 0.19 0.05 -0.15 0.12 17 1 0.07 0.05 0.09 0.06 -0.00 0.09 -0.04 -0.11 -0.04 18 6 -0.04 -0.02 0.00 -0.01 0.02 -0.02 0.00 -0.01 -0.05 19 6 0.02 0.08 0.08 -0.00 -0.08 -0.03 -0.01 -0.06 -0.06 20 6 0.06 0.11 0.08 0.03 -0.14 -0.08 -0.01 -0.11 -0.10 21 6 0.04 0.04 0.01 0.06 -0.09 -0.11 -0.01 -0.11 -0.11 22 6 -0.02 -0.06 -0.07 0.05 0.02 -0.10 0.01 -0.04 -0.08 23 6 -0.06 -0.09 -0.07 0.02 0.07 -0.05 0.01 0.01 -0.05 24 1 -0.11 -0.16 -0.13 0.01 0.15 -0.05 0.02 0.06 -0.04 25 1 -0.04 -0.12 -0.12 0.07 0.06 -0.13 0.01 -0.03 -0.09 26 1 0.08 0.06 0.02 0.08 -0.14 -0.15 -0.01 -0.15 -0.13 27 1 0.11 0.19 0.15 0.04 -0.22 -0.09 -0.02 -0.16 -0.11 28 1 0.04 0.13 0.14 -0.02 -0.12 -0.01 -0.01 -0.07 -0.06 29 6 -0.04 -0.02 -0.00 -0.01 0.02 0.02 -0.00 0.01 -0.05 30 6 -0.06 -0.09 0.07 0.02 0.07 0.05 -0.01 -0.01 -0.05 31 6 -0.02 -0.06 0.07 0.05 0.02 0.10 -0.01 0.04 -0.08 32 6 0.04 0.04 -0.01 0.06 -0.09 0.11 0.01 0.11 -0.11 33 6 0.06 0.11 -0.08 0.03 -0.14 0.08 0.01 0.11 -0.10 34 6 0.02 0.08 -0.08 -0.00 -0.08 0.03 0.01 0.06 -0.06 35 1 0.04 0.13 -0.14 -0.02 -0.12 0.01 0.01 0.07 -0.06 36 1 0.11 0.19 -0.15 0.04 -0.22 0.09 0.02 0.16 -0.11 37 1 0.08 0.06 -0.02 0.08 -0.14 0.15 0.01 0.15 -0.13 38 1 -0.04 -0.12 0.12 0.07 0.06 0.13 -0.01 0.03 -0.09 39 1 -0.11 -0.16 0.13 0.01 0.15 0.05 -0.02 -0.06 -0.04 40 6 -0.03 -0.01 0.01 -0.04 0.03 -0.03 0.02 0.03 0.01 41 6 0.06 0.03 -0.05 0.03 0.01 -0.09 0.01 0.08 0.02 42 6 0.13 0.06 -0.05 0.08 -0.00 -0.14 -0.04 0.11 0.11 43 6 0.11 0.03 0.00 0.04 0.01 -0.15 -0.08 0.08 0.19 44 6 0.02 -0.01 0.06 -0.04 0.03 -0.09 -0.05 0.02 0.17 45 6 -0.05 -0.04 0.06 -0.09 0.04 -0.03 -0.00 -0.00 0.08 46 1 -0.11 -0.07 0.11 -0.15 0.06 0.01 0.01 -0.04 0.06 47 1 0.01 -0.03 0.11 -0.08 0.04 -0.09 -0.08 -0.00 0.23 48 1 0.17 0.05 0.00 0.08 0.00 -0.19 -0.12 0.09 0.26 49 1 0.20 0.09 -0.10 0.14 -0.02 -0.19 -0.05 0.15 0.12 50 1 0.07 0.05 -0.09 0.06 -0.00 -0.09 0.04 0.11 -0.04 7 8 9 A B A Frequencies -- 62.7892 67.8958 76.7060 Red. masses -- 4.4486 4.1749 3.7738 Frc consts -- 0.0103 0.0113 0.0131 IR Inten -- 0.1106 0.0003 0.1077 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 -0.02 -0.04 0.00 0.02 0.01 -0.02 2 6 0.01 0.01 -0.05 -0.05 -0.05 0.00 0.01 0.01 -0.01 3 6 -0.01 -0.01 -0.05 -0.05 -0.05 -0.00 -0.01 -0.01 -0.01 4 6 -0.02 -0.01 -0.05 -0.02 -0.04 -0.00 -0.02 -0.01 -0.02 5 6 0.00 -0.00 -0.06 0.00 -0.02 -0.00 -0.00 -0.00 -0.02 6 8 -0.00 -0.00 -0.05 0.06 0.00 -0.00 0.00 -0.00 -0.02 7 6 -0.02 -0.02 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 -0.02 8 6 0.10 -0.04 0.05 0.06 -0.00 0.03 -0.07 -0.02 -0.05 9 6 0.13 -0.05 0.11 0.06 0.01 0.00 -0.03 -0.01 -0.02 10 6 0.04 -0.04 0.08 -0.02 -0.01 -0.07 0.06 -0.01 0.03 11 6 -0.09 -0.02 -0.01 -0.09 -0.03 -0.11 0.10 -0.01 0.06 12 6 -0.11 -0.00 -0.06 -0.08 -0.04 -0.08 0.06 -0.01 0.03 13 1 -0.20 0.02 -0.12 -0.13 -0.05 -0.11 0.09 -0.02 0.05 14 1 -0.16 -0.01 -0.03 -0.15 -0.04 -0.17 0.17 -0.01 0.11 15 1 0.07 -0.05 0.12 -0.03 0.00 -0.09 0.10 -0.01 0.06 16 1 0.23 -0.07 0.17 0.12 0.03 0.04 -0.07 -0.01 -0.05 17 1 0.17 -0.05 0.08 0.12 0.01 0.08 -0.13 -0.02 -0.09 18 6 -0.02 0.01 -0.04 -0.03 -0.04 -0.00 -0.01 -0.00 -0.01 19 6 -0.02 0.06 -0.03 -0.04 -0.11 -0.02 0.03 0.12 0.05 20 6 -0.01 0.14 0.01 0.01 -0.03 0.01 0.05 0.16 0.07 21 6 -0.01 0.16 0.04 0.07 0.11 0.06 0.01 0.05 0.01 22 6 -0.01 0.10 0.02 0.07 0.16 0.07 -0.05 -0.10 -0.06 23 6 -0.02 0.02 -0.02 0.02 0.08 0.04 -0.05 -0.12 -0.07 24 1 -0.03 -0.02 -0.03 0.02 0.13 0.05 -0.09 -0.22 -0.12 25 1 -0.01 0.11 0.05 0.11 0.27 0.11 -0.08 -0.19 -0.11 26 1 0.01 0.23 0.08 0.11 0.18 0.09 0.02 0.07 0.03 27 1 -0.01 0.18 0.02 0.01 -0.08 0.00 0.09 0.27 0.13 28 1 -0.02 0.05 -0.05 -0.08 -0.20 -0.05 0.06 0.20 0.10 29 6 0.02 -0.01 -0.04 -0.03 -0.04 0.00 0.01 0.00 -0.01 30 6 0.02 -0.02 -0.02 0.02 0.08 -0.04 0.05 0.12 -0.07 31 6 0.01 -0.10 0.02 0.07 0.16 -0.07 0.05 0.10 -0.06 32 6 0.01 -0.16 0.04 0.07 0.11 -0.06 -0.01 -0.05 0.01 33 6 0.01 -0.14 0.01 0.01 -0.03 -0.01 -0.05 -0.16 0.07 34 6 0.02 -0.06 -0.03 -0.04 -0.11 0.02 -0.03 -0.12 0.05 35 1 0.02 -0.05 -0.05 -0.08 -0.20 0.05 -0.06 -0.20 0.10 36 1 0.01 -0.18 0.02 0.01 -0.08 -0.00 -0.09 -0.27 0.13 37 1 -0.01 -0.23 0.08 0.11 0.18 -0.09 -0.02 -0.07 0.03 38 1 0.01 -0.11 0.05 0.11 0.27 -0.11 0.08 0.19 -0.11 39 1 0.03 0.02 -0.03 0.02 0.13 -0.05 0.09 0.22 -0.12 40 6 0.02 0.02 -0.03 -0.01 -0.03 0.02 0.02 0.01 -0.02 41 6 -0.10 0.04 0.05 0.06 -0.00 -0.03 0.07 0.02 -0.05 42 6 -0.13 0.05 0.11 0.06 0.01 -0.00 0.03 0.01 -0.02 43 6 -0.04 0.04 0.08 -0.02 -0.01 0.07 -0.06 0.01 0.03 44 6 0.09 0.02 -0.01 -0.09 -0.03 0.11 -0.10 0.01 0.06 45 6 0.11 0.00 -0.06 -0.08 -0.04 0.08 -0.06 0.01 0.03 46 1 0.20 -0.02 -0.12 -0.13 -0.05 0.11 -0.09 0.02 0.05 47 1 0.16 0.01 -0.03 -0.15 -0.04 0.17 -0.17 0.01 0.11 48 1 -0.07 0.05 0.12 -0.03 0.00 0.09 -0.10 0.01 0.06 49 1 -0.23 0.07 0.17 0.12 0.03 -0.04 0.07 0.01 -0.05 50 1 -0.17 0.05 0.08 0.12 0.01 -0.08 0.13 0.02 -0.09 10 11 12 B A B Frequencies -- 89.5233 128.5993 145.0049 Red. masses -- 7.6108 5.2400 5.0226 Frc consts -- 0.0359 0.0511 0.0622 IR Inten -- 0.8544 0.0272 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.03 -0.17 -0.07 -0.02 -0.01 0.02 0.09 2 6 -0.14 -0.07 0.02 -0.10 -0.04 -0.02 0.09 -0.04 0.06 3 6 -0.14 -0.07 -0.02 0.10 0.04 -0.02 0.09 -0.04 -0.06 4 6 -0.07 -0.02 -0.03 0.17 0.07 -0.02 -0.01 0.02 -0.09 5 6 0.09 0.07 -0.00 -0.00 -0.00 -0.02 -0.05 0.07 0.00 6 8 0.41 0.27 -0.00 -0.00 -0.00 -0.02 -0.11 0.14 -0.00 7 6 -0.05 -0.01 -0.03 0.17 0.06 0.01 -0.06 0.02 -0.12 8 6 -0.09 -0.02 -0.06 0.13 -0.03 -0.01 -0.03 -0.04 -0.10 9 6 -0.05 -0.03 -0.02 -0.02 -0.08 -0.01 0.05 -0.06 0.02 10 6 0.05 -0.02 0.06 -0.12 -0.03 0.01 0.08 -0.03 0.10 11 6 0.09 -0.01 0.08 -0.06 0.06 0.05 -0.02 0.02 0.03 12 6 0.03 -0.01 0.03 0.09 0.10 0.05 -0.09 0.04 -0.08 13 1 0.05 -0.00 0.04 0.12 0.18 0.07 -0.14 0.09 -0.12 14 1 0.16 0.00 0.13 -0.13 0.10 0.08 -0.02 0.05 0.08 15 1 0.10 -0.02 0.09 -0.25 -0.07 0.00 0.16 -0.05 0.20 16 1 -0.08 -0.03 -0.04 -0.06 -0.15 -0.04 0.10 -0.11 0.05 17 1 -0.17 -0.03 -0.11 0.19 -0.06 -0.04 -0.04 -0.06 -0.15 18 6 -0.10 -0.06 -0.03 0.09 0.05 -0.01 0.08 -0.07 -0.08 19 6 -0.04 -0.04 0.04 0.06 0.09 -0.04 0.03 -0.02 -0.12 20 6 0.05 0.02 0.05 -0.02 0.07 -0.03 -0.03 0.06 -0.05 21 6 0.07 0.05 -0.00 -0.05 -0.01 -0.01 -0.04 0.08 0.04 22 6 0.01 0.02 -0.08 -0.02 -0.05 0.02 0.00 -0.01 0.06 23 6 -0.08 -0.04 -0.08 0.06 -0.02 0.02 0.06 -0.09 -0.01 24 1 -0.13 -0.05 -0.13 0.09 -0.05 0.04 0.09 -0.15 0.02 25 1 0.02 0.04 -0.12 -0.05 -0.11 0.04 -0.01 -0.01 0.14 26 1 0.14 0.10 0.01 -0.11 -0.04 -0.01 -0.07 0.16 0.10 27 1 0.11 0.05 0.11 -0.05 0.11 -0.05 -0.07 0.12 -0.08 28 1 -0.05 -0.06 0.09 0.08 0.14 -0.06 0.03 -0.02 -0.19 29 6 -0.10 -0.06 0.03 -0.09 -0.05 -0.01 0.08 -0.07 0.08 30 6 -0.08 -0.04 0.08 -0.06 0.02 0.02 0.06 -0.09 0.01 31 6 0.01 0.02 0.08 0.02 0.05 0.02 0.00 -0.01 -0.06 32 6 0.07 0.05 0.00 0.05 0.01 -0.01 -0.04 0.08 -0.04 33 6 0.05 0.02 -0.05 0.02 -0.07 -0.03 -0.03 0.06 0.05 34 6 -0.04 -0.04 -0.04 -0.06 -0.09 -0.04 0.03 -0.02 0.12 35 1 -0.05 -0.06 -0.09 -0.08 -0.14 -0.06 0.03 -0.02 0.19 36 1 0.11 0.05 -0.11 0.05 -0.11 -0.05 -0.07 0.12 0.08 37 1 0.14 0.10 -0.01 0.11 0.04 -0.01 -0.07 0.16 -0.10 38 1 0.02 0.04 0.12 0.05 0.11 0.04 -0.01 -0.01 -0.14 39 1 -0.13 -0.05 0.13 -0.09 0.05 0.04 0.09 -0.15 -0.02 40 6 -0.05 -0.01 0.03 -0.17 -0.06 0.01 -0.06 0.02 0.12 41 6 -0.09 -0.02 0.06 -0.13 0.03 -0.01 -0.03 -0.04 0.10 42 6 -0.05 -0.03 0.02 0.02 0.08 -0.01 0.05 -0.06 -0.02 43 6 0.05 -0.02 -0.06 0.12 0.03 0.01 0.08 -0.03 -0.10 44 6 0.09 -0.01 -0.08 0.06 -0.06 0.05 -0.02 0.02 -0.03 45 6 0.03 -0.01 -0.03 -0.09 -0.10 0.05 -0.09 0.04 0.08 46 1 0.05 -0.00 -0.04 -0.12 -0.18 0.07 -0.14 0.09 0.12 47 1 0.16 0.00 -0.13 0.13 -0.10 0.08 -0.02 0.05 -0.08 48 1 0.10 -0.02 -0.09 0.25 0.07 0.00 0.16 -0.05 -0.20 49 1 -0.08 -0.03 0.04 0.06 0.15 -0.04 0.10 -0.11 -0.05 50 1 -0.17 -0.03 0.11 -0.19 0.06 -0.04 -0.04 -0.06 0.15 13 14 15 B B A Frequencies -- 186.4110 213.5804 223.5373 Red. masses -- 5.3868 6.5950 4.7287 Frc consts -- 0.1103 0.1773 0.1392 IR Inten -- 0.6086 0.7104 0.0479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 -0.02 -0.00 0.03 -0.03 0.03 0.00 -0.00 2 6 0.05 0.03 -0.02 0.02 -0.03 -0.05 -0.07 -0.02 0.00 3 6 0.05 0.03 0.02 0.02 -0.03 0.05 0.07 0.02 0.00 4 6 -0.11 -0.06 0.02 -0.00 0.03 0.03 -0.03 -0.00 -0.00 5 6 -0.05 -0.04 -0.00 -0.00 0.05 0.00 0.00 -0.00 0.00 6 8 0.17 0.06 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.14 -0.07 0.02 -0.04 0.07 0.00 -0.10 -0.00 -0.04 8 6 -0.12 0.01 0.03 -0.06 0.09 0.00 -0.11 0.02 -0.05 9 6 0.00 0.06 0.01 -0.03 0.09 0.03 -0.00 0.03 0.00 10 6 0.08 0.02 -0.02 -0.01 0.10 0.06 0.08 0.03 0.05 11 6 0.02 -0.07 -0.06 -0.03 0.09 0.05 -0.01 0.01 -0.02 12 6 -0.09 -0.11 -0.03 -0.06 0.09 0.02 -0.11 -0.00 -0.06 13 1 -0.11 -0.17 -0.04 -0.07 0.11 0.01 -0.15 -0.01 -0.08 14 1 0.07 -0.10 -0.09 -0.02 0.09 0.05 0.02 -0.00 -0.01 15 1 0.19 0.05 -0.02 0.02 0.10 0.09 0.19 0.04 0.11 16 1 0.04 0.13 0.04 -0.03 0.08 0.03 0.03 0.05 0.03 17 1 -0.17 0.04 0.06 -0.07 0.10 0.00 -0.15 0.03 -0.06 18 6 0.11 0.09 0.04 0.01 -0.08 0.09 0.15 0.08 0.02 19 6 0.07 0.10 0.01 0.04 -0.12 0.13 0.11 0.13 -0.02 20 6 -0.02 0.00 -0.03 0.05 -0.10 0.15 -0.01 0.04 -0.04 21 6 -0.06 -0.08 -0.02 0.06 -0.09 0.17 -0.07 -0.08 -0.01 22 6 0.01 -0.01 0.06 0.03 -0.09 0.15 0.02 -0.03 0.08 23 6 0.10 0.07 0.08 0.01 -0.10 0.14 0.14 0.06 0.09 24 1 0.14 0.09 0.12 0.03 -0.12 0.15 0.20 0.06 0.14 25 1 -0.01 -0.05 0.08 0.04 -0.08 0.13 -0.01 -0.09 0.12 26 1 -0.13 -0.18 -0.06 0.07 -0.06 0.18 -0.17 -0.18 -0.05 27 1 -0.07 -0.02 -0.08 0.05 -0.08 0.14 -0.07 0.05 -0.10 28 1 0.09 0.14 -0.02 0.03 -0.14 0.15 0.14 0.18 -0.06 29 6 0.11 0.09 -0.04 0.01 -0.08 -0.09 -0.15 -0.08 0.02 30 6 0.10 0.07 -0.08 0.01 -0.10 -0.14 -0.14 -0.06 0.09 31 6 0.01 -0.01 -0.06 0.03 -0.09 -0.15 -0.02 0.03 0.08 32 6 -0.06 -0.08 0.02 0.06 -0.09 -0.17 0.07 0.08 -0.01 33 6 -0.02 0.00 0.03 0.05 -0.10 -0.15 0.01 -0.04 -0.04 34 6 0.07 0.10 -0.01 0.04 -0.12 -0.13 -0.11 -0.13 -0.02 35 1 0.09 0.14 0.02 0.03 -0.14 -0.15 -0.14 -0.18 -0.06 36 1 -0.07 -0.02 0.08 0.05 -0.08 -0.14 0.07 -0.05 -0.10 37 1 -0.13 -0.18 0.06 0.07 -0.06 -0.18 0.17 0.18 -0.05 38 1 -0.01 -0.05 -0.08 0.04 -0.08 -0.13 0.01 0.09 0.12 39 1 0.14 0.09 -0.12 0.03 -0.12 -0.15 -0.20 -0.06 0.14 40 6 -0.14 -0.07 -0.02 -0.04 0.07 -0.00 0.10 0.00 -0.04 41 6 -0.12 0.01 -0.03 -0.06 0.09 -0.00 0.11 -0.02 -0.05 42 6 0.00 0.06 -0.01 -0.03 0.09 -0.03 0.00 -0.03 0.00 43 6 0.08 0.02 0.02 -0.01 0.10 -0.06 -0.08 -0.03 0.05 44 6 0.02 -0.07 0.06 -0.03 0.09 -0.05 0.01 -0.01 -0.02 45 6 -0.09 -0.11 0.03 -0.06 0.09 -0.02 0.11 0.00 -0.06 46 1 -0.11 -0.17 0.04 -0.07 0.11 -0.01 0.15 0.01 -0.08 47 1 0.07 -0.10 0.09 -0.02 0.09 -0.05 -0.02 0.00 -0.01 48 1 0.19 0.05 0.02 0.02 0.10 -0.09 -0.19 -0.04 0.11 49 1 0.04 0.13 -0.04 -0.03 0.08 -0.03 -0.03 -0.05 0.03 50 1 -0.17 0.04 -0.06 -0.07 0.10 -0.00 0.15 -0.03 -0.06 16 17 18 A A B Frequencies -- 230.6564 243.4181 263.5525 Red. masses -- 6.4249 5.0249 4.6695 Frc consts -- 0.2014 0.1754 0.1911 IR Inten -- 0.0541 0.0003 1.2689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.00 0.05 0.03 0.03 -0.05 -0.02 -0.02 2 6 0.02 -0.02 -0.00 0.03 -0.02 -0.00 0.04 0.02 0.01 3 6 -0.02 0.02 -0.00 -0.03 0.02 -0.00 0.04 0.02 -0.01 4 6 0.00 0.07 -0.00 -0.05 -0.03 0.03 -0.05 -0.02 0.02 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.03 0.00 6 8 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.06 -0.01 -0.00 7 6 -0.05 0.12 0.01 -0.01 -0.05 0.11 -0.03 -0.02 0.12 8 6 -0.07 0.16 0.00 0.02 0.01 0.13 -0.01 0.06 0.14 9 6 -0.06 0.16 0.04 -0.01 0.05 0.04 -0.03 0.10 0.05 10 6 -0.04 0.19 0.11 -0.05 0.01 -0.06 -0.06 0.07 -0.03 11 6 -0.05 0.18 0.10 0.02 -0.05 -0.01 0.01 -0.00 0.03 12 6 -0.08 0.18 0.05 0.05 -0.08 0.09 0.02 -0.04 0.12 13 1 -0.10 0.23 0.03 0.08 -0.13 0.11 0.05 -0.09 0.14 14 1 -0.03 0.18 0.10 0.03 -0.08 -0.06 0.05 -0.04 -0.02 15 1 -0.00 0.18 0.14 -0.11 0.04 -0.16 -0.11 0.09 -0.12 16 1 -0.07 0.12 0.04 -0.02 0.11 0.03 -0.05 0.15 0.04 17 1 -0.09 0.17 0.00 0.03 0.05 0.19 -0.02 0.10 0.21 18 6 -0.05 -0.00 -0.03 -0.03 0.12 0.01 0.06 -0.07 -0.08 19 6 -0.05 -0.00 -0.04 -0.02 0.16 0.02 0.01 -0.08 -0.14 20 6 -0.02 0.02 -0.03 -0.03 0.07 -0.05 -0.02 0.03 -0.07 21 6 0.00 0.05 -0.05 -0.05 -0.02 -0.14 0.00 0.11 0.02 22 6 -0.01 0.04 -0.07 -0.03 0.07 -0.11 0.00 -0.04 -0.00 23 6 -0.04 0.01 -0.07 -0.02 0.16 -0.04 0.03 -0.13 -0.07 24 1 -0.07 0.01 -0.09 -0.04 0.22 -0.05 0.04 -0.20 -0.07 25 1 -0.01 0.05 -0.07 -0.04 0.04 -0.13 -0.01 -0.05 0.05 26 1 0.03 0.09 -0.04 -0.07 -0.14 -0.21 0.01 0.23 0.10 27 1 0.00 0.02 -0.02 -0.01 0.04 -0.03 -0.04 0.07 -0.08 28 1 -0.05 -0.01 -0.04 -0.01 0.19 0.04 0.01 -0.10 -0.21 29 6 0.05 0.00 -0.03 0.03 -0.12 0.01 0.06 -0.07 0.08 30 6 0.04 -0.01 -0.07 0.02 -0.16 -0.04 0.03 -0.13 0.07 31 6 0.01 -0.04 -0.07 0.03 -0.07 -0.11 0.00 -0.04 0.00 32 6 -0.00 -0.05 -0.05 0.05 0.02 -0.14 0.00 0.11 -0.02 33 6 0.02 -0.02 -0.03 0.03 -0.07 -0.05 -0.02 0.03 0.07 34 6 0.05 0.00 -0.04 0.02 -0.16 0.02 0.01 -0.08 0.14 35 1 0.05 0.01 -0.04 0.01 -0.19 0.04 0.01 -0.10 0.21 36 1 -0.00 -0.02 -0.02 0.01 -0.04 -0.03 -0.04 0.07 0.08 37 1 -0.03 -0.09 -0.04 0.07 0.14 -0.21 0.01 0.23 -0.10 38 1 0.01 -0.05 -0.07 0.04 -0.04 -0.13 -0.01 -0.05 -0.05 39 1 0.07 -0.01 -0.09 0.04 -0.22 -0.05 0.04 -0.20 0.07 40 6 0.05 -0.12 0.01 0.01 0.05 0.11 -0.03 -0.02 -0.12 41 6 0.07 -0.16 0.00 -0.02 -0.01 0.13 -0.01 0.06 -0.14 42 6 0.06 -0.16 0.04 0.01 -0.05 0.04 -0.03 0.10 -0.05 43 6 0.04 -0.19 0.11 0.05 -0.01 -0.06 -0.06 0.07 0.03 44 6 0.05 -0.18 0.10 -0.02 0.05 -0.01 0.01 -0.00 -0.03 45 6 0.08 -0.18 0.05 -0.05 0.08 0.09 0.02 -0.04 -0.12 46 1 0.10 -0.23 0.03 -0.08 0.13 0.11 0.05 -0.09 -0.14 47 1 0.03 -0.18 0.10 -0.03 0.08 -0.06 0.05 -0.04 0.02 48 1 0.00 -0.18 0.14 0.11 -0.04 -0.16 -0.11 0.09 0.12 49 1 0.07 -0.12 0.04 0.02 -0.11 0.03 -0.05 0.15 -0.04 50 1 0.09 -0.17 0.00 -0.03 -0.05 0.19 -0.02 0.10 -0.21 19 20 21 A B B Frequencies -- 276.3090 300.5389 348.3040 Red. masses -- 4.5395 7.1211 7.4616 Frc consts -- 0.2042 0.3790 0.5333 IR Inten -- 0.0732 4.2331 1.0767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 -0.15 -0.03 0.06 0.19 0.08 -0.03 2 6 0.04 0.01 0.00 -0.08 -0.06 0.03 0.13 0.12 -0.02 3 6 -0.04 -0.01 0.00 -0.08 -0.06 -0.03 0.13 0.12 0.02 4 6 0.05 0.02 -0.01 -0.15 -0.03 -0.06 0.19 0.08 0.03 5 6 -0.00 0.00 0.01 -0.20 0.07 -0.00 0.16 0.14 -0.00 6 8 -0.00 0.00 0.01 -0.13 0.39 0.00 -0.22 0.29 -0.00 7 6 0.03 0.04 -0.10 0.05 -0.01 0.01 -0.03 -0.06 0.11 8 6 0.01 -0.02 -0.12 0.13 -0.02 0.07 -0.10 -0.05 0.07 9 6 0.02 -0.06 -0.04 0.05 -0.04 0.03 -0.01 0.01 0.02 10 6 0.03 -0.03 0.04 -0.11 -0.05 -0.07 0.08 -0.04 -0.02 11 6 -0.02 0.04 -0.00 0.01 -0.02 0.01 -0.00 -0.10 -0.07 12 6 -0.02 0.07 -0.09 0.13 -0.01 0.07 -0.04 -0.13 0.02 13 1 -0.04 0.13 -0.10 0.18 -0.00 0.10 -0.03 -0.23 0.03 14 1 -0.05 0.07 0.04 -0.02 -0.01 0.01 -0.00 -0.14 -0.13 15 1 0.07 -0.05 0.11 -0.27 -0.06 -0.17 0.16 -0.01 -0.03 16 1 0.03 -0.12 -0.03 0.05 -0.05 0.03 -0.00 0.10 0.02 17 1 0.02 -0.06 -0.18 0.18 -0.02 0.08 -0.16 -0.02 0.09 18 6 -0.11 0.07 0.08 0.04 -0.00 0.01 -0.06 0.03 0.03 19 6 -0.05 0.07 0.16 0.06 0.04 0.04 -0.06 -0.05 0.04 20 6 0.02 -0.02 0.09 0.01 0.00 0.03 0.01 -0.04 0.04 21 6 0.01 -0.09 -0.03 -0.02 -0.08 0.02 0.05 0.03 0.03 22 6 -0.02 0.05 -0.03 0.01 -0.02 0.06 -0.02 -0.01 -0.03 23 6 -0.09 0.14 0.04 0.05 0.02 0.07 -0.08 -0.01 -0.00 24 1 -0.12 0.22 0.03 0.08 0.02 0.10 -0.10 0.00 -0.03 25 1 -0.01 0.07 -0.11 0.01 -0.02 0.07 -0.01 -0.00 -0.08 26 1 0.03 -0.21 -0.11 -0.06 -0.15 -0.01 0.10 0.08 0.05 27 1 0.06 -0.07 0.13 -0.01 0.02 0.01 0.04 -0.07 0.06 28 1 -0.05 0.08 0.25 0.07 0.06 0.04 -0.08 -0.09 0.08 29 6 0.11 -0.07 0.08 0.04 -0.00 -0.01 -0.06 0.03 -0.03 30 6 0.09 -0.14 0.04 0.05 0.02 -0.07 -0.08 -0.01 0.00 31 6 0.02 -0.05 -0.03 0.01 -0.02 -0.06 -0.02 -0.01 0.03 32 6 -0.01 0.09 -0.03 -0.02 -0.08 -0.02 0.05 0.03 -0.03 33 6 -0.02 0.02 0.09 0.01 0.00 -0.03 0.01 -0.04 -0.04 34 6 0.05 -0.07 0.16 0.06 0.04 -0.04 -0.06 -0.05 -0.04 35 1 0.05 -0.08 0.25 0.07 0.06 -0.04 -0.08 -0.09 -0.08 36 1 -0.06 0.07 0.13 -0.01 0.02 -0.01 0.04 -0.07 -0.06 37 1 -0.03 0.21 -0.11 -0.06 -0.15 0.01 0.10 0.08 -0.05 38 1 0.01 -0.07 -0.11 0.01 -0.02 -0.07 -0.01 -0.00 0.08 39 1 0.12 -0.22 0.03 0.08 0.02 -0.10 -0.10 0.00 0.03 40 6 -0.03 -0.04 -0.10 0.05 -0.01 -0.01 -0.03 -0.06 -0.11 41 6 -0.01 0.02 -0.12 0.13 -0.02 -0.07 -0.10 -0.05 -0.07 42 6 -0.02 0.06 -0.04 0.05 -0.04 -0.03 -0.01 0.01 -0.02 43 6 -0.03 0.03 0.04 -0.11 -0.05 0.07 0.08 -0.04 0.02 44 6 0.02 -0.04 -0.00 0.01 -0.02 -0.01 -0.00 -0.10 0.07 45 6 0.02 -0.07 -0.09 0.13 -0.01 -0.07 -0.04 -0.13 -0.02 46 1 0.04 -0.13 -0.10 0.18 -0.00 -0.10 -0.03 -0.23 -0.03 47 1 0.05 -0.07 0.04 -0.02 -0.01 -0.01 -0.00 -0.14 0.13 48 1 -0.07 0.05 0.11 -0.27 -0.06 0.17 0.16 -0.01 0.03 49 1 -0.03 0.12 -0.03 0.05 -0.05 -0.03 -0.00 0.10 -0.02 50 1 -0.02 0.06 -0.18 0.18 -0.02 -0.08 -0.16 -0.02 -0.09 22 23 24 A B A Frequencies -- 369.5692 413.6534 415.1875 Red. masses -- 6.6214 3.0038 3.0005 Frc consts -- 0.5328 0.3028 0.3047 IR Inten -- 0.0381 0.1204 1.2423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.05 0.14 -0.01 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.09 -0.05 0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.09 0.05 0.10 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.22 0.05 0.14 -0.01 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.22 -0.01 -0.00 0.00 -0.00 0.00 0.00 6 8 -0.00 0.00 0.23 0.01 -0.02 0.00 0.00 -0.00 0.00 7 6 0.05 -0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 -0.00 8 6 -0.09 -0.04 -0.03 -0.06 -0.00 -0.05 0.09 0.00 0.05 9 6 -0.04 -0.03 -0.03 0.06 0.00 0.04 -0.08 -0.01 -0.05 10 6 0.12 -0.04 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.03 -0.05 -0.06 -0.06 0.00 -0.04 0.08 0.00 0.05 12 6 -0.06 -0.05 -0.06 0.06 0.01 0.04 -0.08 -0.00 -0.06 13 1 -0.11 -0.09 -0.09 0.13 0.01 0.09 -0.17 -0.00 -0.12 14 1 -0.07 -0.05 -0.09 -0.13 0.00 -0.08 0.17 0.00 0.11 15 1 0.26 -0.03 0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.07 -0.00 -0.05 0.13 0.00 0.08 -0.17 -0.01 -0.11 17 1 -0.15 -0.05 -0.08 -0.13 -0.01 -0.10 0.18 0.01 0.12 18 6 0.00 0.03 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 -0.06 -0.00 -0.06 -0.04 -0.11 -0.06 0.04 0.10 0.05 20 6 -0.05 0.01 -0.07 0.04 0.11 0.06 -0.03 -0.09 -0.05 21 6 0.00 0.12 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.02 -0.09 -0.04 -0.11 -0.06 0.03 0.10 0.05 23 6 -0.02 -0.02 -0.09 0.04 0.11 0.06 -0.03 -0.09 -0.05 24 1 -0.07 -0.01 -0.14 0.09 0.24 0.12 -0.07 -0.20 -0.10 25 1 -0.01 0.00 -0.08 -0.08 -0.23 -0.12 0.07 0.20 0.10 26 1 0.03 0.19 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 27 1 -0.03 -0.04 -0.06 0.08 0.23 0.12 -0.07 -0.19 -0.10 28 1 -0.06 -0.02 -0.11 -0.09 -0.23 -0.13 0.08 0.21 0.11 29 6 -0.00 -0.03 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.02 0.02 -0.09 0.04 0.11 -0.06 0.03 0.09 -0.05 31 6 0.00 -0.02 -0.09 -0.04 -0.11 0.06 -0.03 -0.10 0.05 32 6 -0.00 -0.12 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 33 6 0.05 -0.01 -0.07 0.04 0.11 -0.06 0.03 0.09 -0.05 34 6 0.06 0.00 -0.06 -0.04 -0.11 0.06 -0.04 -0.10 0.05 35 1 0.06 0.02 -0.11 -0.09 -0.23 0.13 -0.08 -0.21 0.11 36 1 0.03 0.04 -0.06 0.08 0.23 -0.12 0.07 0.19 -0.10 37 1 -0.03 -0.19 -0.03 -0.00 -0.00 0.00 0.01 0.01 -0.01 38 1 0.01 -0.00 -0.08 -0.08 -0.23 0.12 -0.07 -0.20 0.10 39 1 0.07 0.01 -0.14 0.09 0.24 -0.12 0.07 0.20 -0.10 40 6 -0.05 0.01 0.06 0.00 0.00 0.01 -0.00 0.00 -0.00 41 6 0.09 0.04 -0.03 -0.06 -0.00 0.05 -0.09 -0.00 0.05 42 6 0.04 0.03 -0.03 0.06 0.00 -0.04 0.08 0.01 -0.05 43 6 -0.12 0.04 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 6 0.03 0.05 -0.06 -0.06 0.00 0.04 -0.08 -0.00 0.05 45 6 0.06 0.05 -0.06 0.06 0.01 -0.04 0.08 0.00 -0.06 46 1 0.11 0.09 -0.09 0.13 0.01 -0.09 0.17 0.00 -0.12 47 1 0.07 0.05 -0.09 -0.13 0.00 0.08 -0.17 -0.00 0.11 48 1 -0.26 0.03 0.11 -0.00 -0.00 -0.00 0.00 0.00 -0.00 49 1 0.07 0.00 -0.05 0.13 0.00 -0.08 0.17 0.01 -0.11 50 1 0.15 0.05 -0.08 -0.13 -0.01 0.10 -0.18 -0.01 0.12 25 26 27 B A A Frequencies -- 417.8580 418.3597 439.7333 Red. masses -- 3.0068 3.0074 7.1951 Frc consts -- 0.3093 0.3101 0.8197 IR Inten -- 0.0748 0.5702 0.4212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.25 0.10 0.08 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.06 0.08 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.06 0.08 4 6 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.25 -0.10 0.08 5 6 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.26 6 8 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.28 7 6 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.03 0.05 -0.13 8 6 -0.11 -0.00 -0.08 -0.09 -0.00 -0.06 0.10 0.01 -0.08 9 6 0.11 0.00 0.07 0.09 0.00 0.06 0.05 -0.06 -0.00 10 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.08 -0.04 -0.02 11 6 -0.11 0.00 -0.07 -0.09 0.00 -0.06 0.03 0.05 0.04 12 6 0.11 0.01 0.07 0.10 0.01 0.07 0.07 0.09 -0.06 13 1 0.24 0.02 0.16 0.21 0.01 0.14 0.10 0.16 -0.04 14 1 -0.23 0.00 -0.14 -0.19 0.00 -0.12 0.05 0.10 0.14 15 1 -0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.18 -0.07 -0.03 16 1 0.22 0.01 0.15 0.20 0.01 0.13 0.10 -0.13 0.03 17 1 -0.24 -0.01 -0.17 -0.20 -0.01 -0.14 0.20 -0.03 -0.10 18 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.05 -0.01 0.02 19 6 0.02 0.06 0.03 0.03 0.09 0.04 0.00 0.00 -0.06 20 6 -0.02 -0.07 -0.03 -0.03 -0.08 -0.04 -0.03 0.04 -0.05 21 6 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.05 22 6 0.02 0.06 0.03 0.03 0.08 0.04 0.01 -0.01 -0.03 23 6 -0.03 -0.07 -0.04 -0.03 -0.09 -0.04 0.06 0.00 -0.03 24 1 -0.05 -0.15 -0.08 -0.06 -0.19 -0.09 0.05 -0.01 -0.05 25 1 0.04 0.12 0.06 0.06 0.17 0.09 -0.02 -0.07 0.01 26 1 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.04 0.07 -0.04 27 1 -0.05 -0.14 -0.07 -0.06 -0.17 -0.09 -0.04 0.03 -0.05 28 1 0.05 0.12 0.07 0.07 0.18 0.09 0.01 -0.01 -0.14 29 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 0.02 30 6 -0.03 -0.07 0.04 0.03 0.09 -0.04 -0.06 -0.00 -0.03 31 6 0.02 0.06 -0.03 -0.03 -0.08 0.04 -0.01 0.01 -0.03 32 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.05 33 6 -0.02 -0.07 0.03 0.03 0.08 -0.04 0.03 -0.04 -0.05 34 6 0.02 0.06 -0.03 -0.03 -0.09 0.04 -0.00 -0.00 -0.06 35 1 0.05 0.12 -0.07 -0.07 -0.18 0.09 -0.01 0.01 -0.14 36 1 -0.05 -0.14 0.07 0.06 0.17 -0.09 0.04 -0.03 -0.05 37 1 0.01 0.02 -0.01 0.00 -0.00 -0.00 0.04 -0.07 -0.04 38 1 0.04 0.12 -0.06 -0.06 -0.17 0.09 0.02 0.07 0.01 39 1 -0.05 -0.15 0.08 0.06 0.19 -0.09 -0.05 0.01 -0.05 40 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.05 -0.13 41 6 -0.11 -0.00 0.08 0.09 0.00 -0.06 -0.10 -0.01 -0.08 42 6 0.11 0.00 -0.07 -0.09 -0.00 0.06 -0.05 0.06 -0.00 43 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.08 0.04 -0.02 44 6 -0.11 0.00 0.07 0.09 -0.00 -0.06 -0.03 -0.05 0.04 45 6 0.11 0.01 -0.07 -0.10 -0.01 0.07 -0.07 -0.09 -0.06 46 1 0.24 0.02 -0.16 -0.21 -0.01 0.14 -0.10 -0.16 -0.04 47 1 -0.23 0.00 0.14 0.19 -0.00 -0.12 -0.05 -0.10 0.14 48 1 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.18 0.07 -0.03 49 1 0.22 0.01 -0.15 -0.20 -0.01 0.13 -0.10 0.13 0.03 50 1 -0.24 -0.01 0.17 0.20 0.01 -0.14 -0.20 0.03 -0.10 28 29 30 B B A Frequencies -- 442.7262 501.6549 509.5116 Red. masses -- 5.1901 3.8047 3.7440 Frc consts -- 0.5994 0.5641 0.5727 IR Inten -- 1.3975 5.1805 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.03 -0.03 -0.03 -0.04 0.01 0.00 -0.02 2 6 0.07 0.18 -0.03 -0.10 -0.01 -0.02 -0.06 -0.05 -0.01 3 6 0.07 0.18 0.03 -0.10 -0.01 0.02 0.06 0.05 -0.01 4 6 -0.13 0.05 0.03 -0.03 -0.03 0.04 -0.01 -0.00 -0.02 5 6 -0.15 0.01 -0.00 -0.08 -0.06 0.00 -0.00 -0.00 -0.05 6 8 0.07 -0.04 -0.00 -0.00 0.07 -0.00 0.00 0.00 -0.05 7 6 -0.04 0.05 -0.05 0.19 0.01 0.11 -0.06 -0.01 -0.04 8 6 0.05 -0.04 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 9 6 0.02 -0.07 -0.01 -0.09 -0.01 -0.06 0.03 0.00 0.01 10 6 -0.02 -0.09 -0.05 0.12 0.00 0.09 -0.04 0.00 -0.03 11 6 0.05 -0.01 -0.01 -0.09 -0.00 -0.05 0.03 0.00 0.02 12 6 0.04 0.02 -0.06 -0.00 0.01 -0.02 -0.01 0.00 -0.00 13 1 0.06 0.00 -0.04 -0.16 0.02 -0.12 0.04 0.01 0.04 14 1 0.07 0.03 0.07 -0.26 -0.00 -0.16 0.10 0.00 0.06 15 1 -0.06 -0.10 -0.05 0.19 0.01 0.14 -0.06 -0.00 -0.04 16 1 0.05 -0.07 0.01 -0.26 -0.03 -0.17 0.09 0.00 0.05 17 1 0.13 -0.08 -0.04 -0.15 -0.00 -0.12 0.06 0.00 0.04 18 6 0.03 0.16 0.07 0.05 0.06 0.02 0.05 0.21 0.10 19 6 -0.02 -0.06 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.03 20 6 -0.01 -0.09 -0.01 -0.01 -0.02 -0.02 -0.03 -0.10 -0.03 21 6 0.06 0.10 0.10 0.00 0.04 0.03 0.06 0.12 0.08 22 6 -0.04 -0.08 -0.02 -0.01 -0.04 -0.01 -0.04 -0.08 -0.05 23 6 -0.05 -0.04 -0.00 0.03 -0.01 -0.01 -0.04 0.01 0.01 24 1 -0.08 -0.15 -0.05 0.03 -0.07 -0.02 -0.10 -0.14 -0.08 25 1 -0.07 -0.18 -0.11 -0.04 -0.10 -0.02 -0.10 -0.26 -0.17 26 1 0.12 0.21 0.15 0.01 0.07 0.04 0.10 0.19 0.11 27 1 -0.05 -0.20 -0.06 -0.05 -0.07 -0.06 -0.09 -0.29 -0.12 28 1 -0.07 -0.18 -0.02 0.01 -0.05 -0.07 -0.08 -0.16 -0.02 29 6 0.03 0.16 -0.07 0.05 0.06 -0.02 -0.05 -0.21 0.10 30 6 -0.05 -0.04 0.00 0.03 -0.01 0.01 0.04 -0.01 0.01 31 6 -0.04 -0.08 0.02 -0.01 -0.04 0.01 0.04 0.08 -0.05 32 6 0.06 0.10 -0.10 0.00 0.04 -0.03 -0.06 -0.12 0.08 33 6 -0.01 -0.09 0.01 -0.01 -0.02 0.02 0.03 0.10 -0.03 34 6 -0.02 -0.06 -0.00 0.03 -0.01 0.02 0.01 -0.00 0.03 35 1 -0.07 -0.18 0.02 0.01 -0.05 0.07 0.08 0.16 -0.02 36 1 -0.05 -0.20 0.06 -0.05 -0.07 0.06 0.09 0.29 -0.12 37 1 0.12 0.21 -0.15 0.01 0.07 -0.04 -0.10 -0.19 0.11 38 1 -0.07 -0.18 0.11 -0.04 -0.10 0.02 0.10 0.26 -0.17 39 1 -0.08 -0.15 0.05 0.03 -0.07 0.02 0.10 0.14 -0.08 40 6 -0.04 0.05 0.05 0.19 0.01 -0.11 0.06 0.01 -0.04 41 6 0.05 -0.04 0.02 0.01 0.01 0.01 -0.00 0.00 -0.00 42 6 0.02 -0.07 0.01 -0.09 -0.01 0.06 -0.03 -0.00 0.01 43 6 -0.02 -0.09 0.05 0.12 0.00 -0.09 0.04 -0.00 -0.03 44 6 0.05 -0.01 0.01 -0.09 -0.00 0.05 -0.03 -0.00 0.02 45 6 0.04 0.02 0.06 -0.00 0.01 0.02 0.01 -0.00 -0.00 46 1 0.06 0.00 0.04 -0.16 0.02 0.12 -0.04 -0.01 0.04 47 1 0.07 0.03 -0.07 -0.26 -0.00 0.16 -0.10 -0.00 0.06 48 1 -0.06 -0.10 0.05 0.19 0.01 -0.14 0.06 0.00 -0.04 49 1 0.05 -0.07 -0.01 -0.26 -0.03 0.17 -0.09 -0.00 0.05 50 1 0.13 -0.08 0.04 -0.15 -0.00 0.12 -0.06 -0.00 0.04 31 32 33 A B B Frequencies -- 537.6366 555.1770 583.2365 Red. masses -- 3.8434 6.2871 5.4278 Frc consts -- 0.6546 1.1417 1.0878 IR Inten -- 2.4597 32.0200 9.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 0.00 -0.04 0.19 -0.00 -0.10 -0.04 0.01 2 6 0.07 0.02 -0.00 -0.14 0.13 0.01 0.27 0.10 0.01 3 6 -0.07 -0.02 -0.00 -0.14 0.13 -0.01 0.27 0.10 -0.01 4 6 -0.15 -0.07 0.00 -0.04 0.19 0.00 -0.10 -0.04 -0.01 5 6 0.00 -0.00 -0.04 0.01 0.16 0.00 -0.21 -0.09 -0.00 6 8 0.00 0.00 -0.05 0.03 -0.12 -0.00 0.06 0.02 -0.00 7 6 0.18 0.01 0.10 -0.02 0.11 0.08 0.08 -0.00 0.02 8 6 0.03 0.02 -0.00 -0.05 -0.06 0.08 0.04 0.02 -0.01 9 6 -0.09 -0.01 -0.05 -0.04 -0.06 0.03 -0.04 -0.00 -0.02 10 6 0.11 0.01 0.08 0.07 -0.13 -0.05 0.04 0.01 0.05 11 6 -0.09 -0.00 -0.05 0.03 -0.01 -0.09 -0.04 -0.00 -0.01 12 6 0.03 0.01 -0.00 0.04 0.01 -0.04 0.03 0.01 -0.00 13 1 -0.15 0.03 -0.12 0.02 -0.13 -0.05 -0.05 0.03 -0.06 14 1 -0.29 -0.00 -0.17 -0.05 0.04 -0.05 -0.14 -0.00 -0.07 15 1 0.14 0.01 0.11 0.09 -0.12 -0.05 0.04 0.01 0.04 16 1 -0.28 -0.03 -0.18 -0.08 0.06 0.00 -0.14 -0.03 -0.09 17 1 -0.14 -0.00 -0.13 -0.03 -0.12 -0.01 -0.04 0.01 -0.06 18 6 0.03 0.06 0.02 -0.02 -0.08 -0.14 -0.09 -0.10 -0.03 19 6 0.02 0.00 0.00 0.09 -0.04 -0.05 -0.09 -0.01 0.00 20 6 -0.01 -0.03 -0.01 0.06 0.05 0.02 0.04 0.06 0.03 21 6 0.01 0.04 0.03 -0.03 -0.12 0.04 0.00 -0.09 -0.06 22 6 -0.02 -0.03 -0.01 -0.01 0.05 0.08 0.04 0.07 0.02 23 6 0.01 0.01 -0.00 0.01 -0.04 -0.01 -0.09 -0.03 0.01 24 1 -0.00 -0.07 -0.03 0.12 0.01 0.11 -0.08 0.13 0.05 25 1 -0.04 -0.10 -0.04 0.04 0.19 0.14 0.12 0.26 0.05 26 1 0.01 0.04 0.03 -0.05 -0.14 0.03 -0.01 -0.09 -0.05 27 1 -0.05 -0.09 -0.05 0.03 0.24 0.03 0.14 0.19 0.15 28 1 -0.00 -0.05 -0.03 0.13 0.06 0.03 -0.06 0.10 0.12 29 6 -0.03 -0.06 0.02 -0.02 -0.08 0.14 -0.09 -0.10 0.03 30 6 -0.01 -0.01 -0.00 0.01 -0.04 0.01 -0.09 -0.03 -0.01 31 6 0.02 0.03 -0.01 -0.01 0.05 -0.08 0.04 0.07 -0.02 32 6 -0.01 -0.04 0.03 -0.03 -0.12 -0.04 0.00 -0.09 0.06 33 6 0.01 0.03 -0.01 0.06 0.05 -0.02 0.04 0.06 -0.03 34 6 -0.02 -0.00 0.00 0.09 -0.04 0.05 -0.09 -0.01 -0.00 35 1 0.00 0.05 -0.03 0.13 0.06 -0.03 -0.06 0.10 -0.12 36 1 0.05 0.09 -0.05 0.03 0.24 -0.03 0.14 0.19 -0.15 37 1 -0.01 -0.04 0.03 -0.05 -0.14 -0.03 -0.01 -0.09 0.05 38 1 0.04 0.10 -0.04 0.04 0.19 -0.14 0.12 0.26 -0.05 39 1 0.00 0.07 -0.03 0.12 0.01 -0.11 -0.08 0.13 -0.05 40 6 -0.18 -0.01 0.10 -0.02 0.11 -0.08 0.08 -0.00 -0.02 41 6 -0.03 -0.02 -0.00 -0.05 -0.06 -0.08 0.04 0.02 0.01 42 6 0.09 0.01 -0.05 -0.04 -0.06 -0.03 -0.04 -0.00 0.02 43 6 -0.11 -0.01 0.08 0.07 -0.13 0.05 0.04 0.01 -0.05 44 6 0.09 0.00 -0.05 0.03 -0.01 0.09 -0.04 -0.00 0.01 45 6 -0.03 -0.01 -0.00 0.04 0.01 0.04 0.03 0.01 0.00 46 1 0.15 -0.03 -0.12 0.02 -0.13 0.05 -0.05 0.03 0.06 47 1 0.29 0.00 -0.17 -0.05 0.04 0.05 -0.14 -0.00 0.07 48 1 -0.14 -0.01 0.11 0.09 -0.12 0.05 0.04 0.01 -0.04 49 1 0.28 0.03 -0.18 -0.08 0.06 -0.00 -0.14 -0.03 0.09 50 1 0.14 0.00 -0.13 -0.03 -0.12 0.01 -0.04 0.01 0.06 34 35 36 A B A Frequencies -- 630.3019 632.0380 633.5369 Red. masses -- 6.4515 6.4049 6.3979 Frc consts -- 1.5101 1.5075 1.5130 IR Inten -- 0.4926 0.2209 0.0638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 -0.00 -0.01 0.03 0.03 0.01 -0.00 2 6 0.05 0.01 0.02 -0.01 0.00 0.03 0.01 0.01 -0.00 3 6 -0.05 -0.01 0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.00 4 6 0.02 0.03 0.01 -0.00 -0.01 -0.03 -0.03 -0.01 -0.00 5 6 -0.00 0.00 -0.02 -0.03 -0.03 -0.00 -0.00 0.00 0.02 6 8 0.00 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.03 7 6 -0.03 0.01 0.03 -0.04 -0.06 0.07 -0.04 -0.05 0.07 8 6 -0.02 -0.07 0.03 -0.01 -0.21 0.05 -0.01 -0.21 0.05 9 6 0.03 -0.03 -0.04 0.13 -0.07 -0.20 0.12 -0.08 -0.19 10 6 0.02 -0.01 -0.04 0.05 0.06 -0.06 0.06 0.05 -0.06 11 6 0.02 0.08 -0.03 0.01 0.23 -0.05 0.02 0.23 -0.06 12 6 -0.03 0.03 0.04 -0.11 0.07 0.18 -0.10 0.08 0.17 13 1 -0.02 -0.03 0.05 -0.12 -0.04 0.18 -0.12 -0.04 0.16 14 1 0.04 0.07 -0.03 0.06 0.16 -0.16 0.04 0.17 -0.16 15 1 -0.02 -0.05 0.03 -0.09 -0.08 0.15 -0.09 -0.09 0.15 16 1 0.05 0.03 -0.03 0.10 0.03 -0.22 0.08 0.04 -0.22 17 1 -0.01 -0.06 0.04 -0.09 -0.14 0.13 -0.08 -0.15 0.11 18 6 0.10 -0.02 -0.02 -0.02 0.02 -0.01 -0.03 0.01 0.01 19 6 0.17 -0.10 0.08 -0.02 0.02 -0.02 -0.05 0.03 -0.03 20 6 -0.12 -0.06 0.20 0.03 0.00 -0.04 0.03 0.02 -0.06 21 6 -0.10 0.02 0.02 0.03 -0.01 0.02 0.03 -0.00 -0.01 22 6 -0.18 0.11 -0.08 0.02 -0.02 0.02 0.05 -0.03 0.03 23 6 0.11 0.05 -0.18 -0.03 -0.00 0.04 -0.03 -0.02 0.05 24 1 0.18 -0.01 -0.13 -0.04 -0.01 0.04 -0.05 -0.01 0.04 25 1 -0.21 0.05 0.03 0.02 -0.02 -0.03 0.06 -0.03 -0.01 26 1 0.16 -0.02 -0.08 -0.02 -0.00 0.04 -0.05 0.01 0.02 27 1 -0.19 -0.01 0.13 0.03 -0.01 -0.05 0.05 -0.00 -0.05 28 1 0.19 -0.07 -0.04 -0.03 -0.00 0.02 -0.06 0.02 0.00 29 6 -0.10 0.02 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.01 30 6 -0.11 -0.05 -0.18 -0.03 -0.00 -0.04 0.03 0.02 0.05 31 6 0.18 -0.11 -0.08 0.02 -0.02 -0.02 -0.05 0.03 0.03 32 6 0.10 -0.02 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.01 33 6 0.12 0.06 0.20 0.03 0.00 0.04 -0.03 -0.02 -0.06 34 6 -0.17 0.10 0.08 -0.02 0.02 0.02 0.05 -0.03 -0.03 35 1 -0.19 0.07 -0.04 -0.03 -0.00 -0.02 0.06 -0.02 0.00 36 1 0.19 0.01 0.13 0.03 -0.01 0.05 -0.05 0.00 -0.05 37 1 -0.16 0.02 -0.08 -0.02 -0.00 -0.04 0.05 -0.01 0.02 38 1 0.21 -0.05 0.03 0.02 -0.02 0.03 -0.06 0.03 -0.01 39 1 -0.18 0.01 -0.13 -0.04 -0.01 -0.04 0.05 0.01 0.04 40 6 0.03 -0.01 0.03 -0.04 -0.06 -0.07 0.04 0.05 0.07 41 6 0.02 0.07 0.03 -0.01 -0.21 -0.05 0.01 0.21 0.05 42 6 -0.03 0.03 -0.04 0.13 -0.07 0.20 -0.12 0.08 -0.19 43 6 -0.02 0.01 -0.04 0.05 0.06 0.06 -0.06 -0.05 -0.06 44 6 -0.02 -0.08 -0.03 0.01 0.23 0.05 -0.02 -0.23 -0.06 45 6 0.03 -0.03 0.04 -0.11 0.07 -0.18 0.10 -0.08 0.17 46 1 0.02 0.03 0.05 -0.12 -0.04 -0.18 0.12 0.04 0.16 47 1 -0.04 -0.07 -0.03 0.06 0.16 0.16 -0.04 -0.17 -0.16 48 1 0.02 0.05 0.03 -0.09 -0.08 -0.15 0.09 0.09 0.15 49 1 -0.05 -0.03 -0.03 0.10 0.03 0.22 -0.08 -0.04 -0.22 50 1 0.01 0.06 0.04 -0.09 -0.14 -0.13 0.08 0.15 0.11 37 38 39 B A B Frequencies -- 634.7288 649.7553 653.9293 Red. masses -- 6.4482 7.7058 7.1594 Frc consts -- 1.5306 1.9168 1.8038 IR Inten -- 0.1400 18.0431 0.1025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 -0.07 0.11 -0.06 0.03 -0.05 0.09 2 6 0.07 0.03 0.00 -0.00 0.01 -0.14 -0.04 0.09 0.12 3 6 0.07 0.03 -0.00 0.00 -0.01 -0.14 -0.04 0.09 -0.12 4 6 -0.00 -0.02 -0.00 0.07 -0.11 -0.06 0.03 -0.05 -0.09 5 6 -0.04 -0.05 0.00 -0.00 0.00 0.17 0.05 -0.09 0.00 6 8 0.01 0.02 0.00 0.00 -0.00 0.21 0.00 -0.01 0.00 7 6 0.00 -0.03 0.00 0.05 -0.16 -0.06 0.04 -0.09 -0.05 8 6 0.01 -0.03 -0.01 0.07 0.03 -0.09 0.04 0.05 -0.07 9 6 0.03 -0.01 -0.05 0.05 0.06 -0.10 0.02 0.05 -0.03 10 6 0.00 0.03 0.00 -0.04 0.16 0.07 -0.04 0.09 0.05 11 6 -0.01 0.03 0.00 -0.07 -0.07 0.08 -0.04 -0.08 0.07 12 6 -0.02 0.01 0.04 -0.05 -0.09 0.10 -0.02 -0.07 0.03 13 1 -0.03 0.01 0.04 -0.05 0.05 0.10 -0.02 0.04 0.02 14 1 0.01 0.01 -0.03 0.02 -0.17 -0.06 0.01 -0.13 -0.00 15 1 -0.03 0.00 0.04 -0.04 0.16 0.07 -0.02 0.12 0.01 16 1 0.02 -0.02 -0.05 0.03 -0.12 -0.11 0.02 -0.08 -0.02 17 1 -0.02 -0.01 0.01 -0.04 0.12 0.02 -0.01 0.10 -0.02 18 6 0.08 -0.02 -0.03 -0.02 0.07 -0.12 -0.05 0.11 -0.17 19 6 0.15 -0.12 0.08 0.11 -0.02 -0.04 0.13 0.01 -0.08 20 6 -0.11 -0.05 0.22 0.07 -0.02 -0.00 0.13 -0.03 -0.07 21 6 -0.09 -0.00 0.02 0.02 -0.07 0.12 0.06 -0.10 0.18 22 6 -0.19 0.13 -0.08 -0.12 0.04 0.01 -0.14 0.01 0.04 23 6 0.08 0.05 -0.19 -0.08 0.03 -0.01 -0.15 0.05 0.03 24 1 0.15 0.02 -0.12 0.00 -0.05 0.05 -0.02 -0.04 0.13 25 1 -0.20 0.14 0.03 -0.09 0.07 -0.10 -0.09 0.07 -0.17 26 1 0.19 -0.04 -0.08 0.06 -0.09 0.10 0.05 -0.10 0.18 27 1 -0.16 0.05 0.18 -0.04 0.04 -0.10 -0.01 0.06 -0.20 28 1 0.19 -0.05 0.00 0.08 -0.08 0.05 0.07 -0.08 0.08 29 6 0.08 -0.02 0.03 0.02 -0.07 -0.12 -0.05 0.11 0.17 30 6 0.08 0.05 0.19 0.08 -0.03 -0.01 -0.15 0.05 -0.03 31 6 -0.19 0.13 0.08 0.12 -0.04 0.01 -0.14 0.01 -0.04 32 6 -0.09 -0.00 -0.02 -0.02 0.07 0.12 0.06 -0.10 -0.18 33 6 -0.11 -0.05 -0.22 -0.07 0.02 -0.00 0.13 -0.03 0.07 34 6 0.15 -0.12 -0.08 -0.11 0.02 -0.04 0.13 0.01 0.08 35 1 0.19 -0.05 -0.00 -0.08 0.08 0.05 0.07 -0.08 -0.08 36 1 -0.16 0.05 -0.18 0.04 -0.04 -0.10 -0.01 0.06 0.20 37 1 0.19 -0.04 0.08 -0.06 0.09 0.10 0.05 -0.10 -0.18 38 1 -0.20 0.14 -0.03 0.09 -0.07 -0.10 -0.09 0.07 0.17 39 1 0.15 0.02 0.12 -0.00 0.05 0.05 -0.02 -0.04 -0.13 40 6 0.00 -0.03 -0.00 -0.05 0.16 -0.06 0.04 -0.09 0.05 41 6 0.01 -0.03 0.01 -0.07 -0.03 -0.09 0.04 0.05 0.07 42 6 0.03 -0.01 0.05 -0.05 -0.06 -0.10 0.02 0.05 0.03 43 6 0.00 0.03 -0.00 0.04 -0.16 0.07 -0.04 0.09 -0.05 44 6 -0.01 0.03 -0.00 0.07 0.07 0.08 -0.04 -0.08 -0.07 45 6 -0.02 0.01 -0.04 0.05 0.09 0.10 -0.02 -0.07 -0.03 46 1 -0.03 0.01 -0.04 0.05 -0.05 0.10 -0.02 0.04 -0.02 47 1 0.01 0.01 0.03 -0.02 0.17 -0.06 0.01 -0.13 0.00 48 1 -0.03 0.00 -0.04 0.04 -0.16 0.07 -0.02 0.12 -0.01 49 1 0.02 -0.02 0.05 -0.03 0.12 -0.11 0.02 -0.08 0.02 50 1 -0.02 -0.01 -0.01 0.04 -0.12 0.02 -0.01 0.10 0.02 40 41 42 A B A Frequencies -- 678.8955 704.7600 706.5055 Red. masses -- 6.7820 2.8597 3.2497 Frc consts -- 1.8417 0.8369 0.9557 IR Inten -- 0.1704 14.5112 2.1726 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.01 0.01 -0.02 -0.05 -0.07 -0.02 0.00 2 6 0.02 -0.07 -0.05 -0.03 0.04 -0.03 0.15 0.07 -0.01 3 6 -0.02 0.07 -0.05 -0.03 0.04 0.03 -0.15 -0.07 -0.01 4 6 -0.04 0.07 -0.01 0.01 -0.02 0.05 0.07 0.02 0.00 5 6 0.00 0.00 0.08 0.00 -0.06 0.00 -0.00 0.00 0.01 6 8 0.00 -0.00 0.10 -0.01 0.03 -0.00 0.00 -0.00 0.01 7 6 -0.04 0.13 0.05 0.08 -0.00 0.05 0.06 0.00 0.05 8 6 -0.06 -0.02 0.11 -0.06 -0.01 -0.06 -0.06 -0.00 -0.02 9 6 -0.07 -0.03 0.10 0.11 0.00 0.05 0.08 0.01 0.06 10 6 0.05 -0.14 -0.05 -0.07 0.00 -0.04 -0.05 -0.00 -0.04 11 6 0.04 0.07 -0.08 0.09 0.01 0.07 0.08 0.00 0.05 12 6 0.05 0.08 -0.07 -0.07 0.00 -0.05 -0.05 -0.00 -0.03 13 1 0.04 -0.06 -0.08 -0.27 0.01 -0.18 -0.24 -0.02 -0.16 14 1 -0.06 0.16 0.03 -0.02 0.00 -0.02 -0.05 -0.01 -0.04 15 1 0.06 -0.13 -0.06 -0.31 -0.02 -0.18 -0.27 -0.01 -0.19 16 1 -0.09 0.14 0.09 -0.01 -0.02 -0.03 -0.06 0.01 -0.03 17 1 0.02 -0.09 0.02 -0.28 -0.01 -0.19 -0.27 -0.01 -0.16 18 6 -0.04 0.09 -0.14 0.02 0.04 0.02 -0.02 -0.06 -0.04 19 6 0.11 -0.00 -0.08 -0.01 -0.04 -0.03 0.04 0.06 0.01 20 6 0.12 -0.00 -0.07 0.02 0.05 0.02 -0.01 -0.06 -0.06 21 6 0.04 -0.09 0.14 -0.02 -0.04 -0.02 0.02 0.06 0.04 22 6 -0.12 0.03 0.03 0.03 0.04 0.03 -0.01 -0.08 -0.02 23 6 -0.13 0.03 0.01 -0.01 -0.05 -0.02 0.03 0.05 0.04 24 1 -0.02 -0.03 0.11 -0.03 -0.12 -0.05 0.07 0.12 0.08 25 1 -0.07 0.12 -0.13 0.02 0.03 0.03 -0.02 -0.09 -0.02 26 1 0.03 -0.09 0.14 -0.06 -0.12 -0.06 0.02 0.14 0.09 27 1 -0.00 0.11 -0.17 0.01 0.04 0.01 -0.03 -0.05 -0.07 28 1 0.07 -0.07 0.05 -0.04 -0.11 -0.07 0.06 0.13 0.05 29 6 0.04 -0.09 -0.14 0.02 0.04 -0.02 0.02 0.06 -0.04 30 6 0.13 -0.03 0.01 -0.01 -0.05 0.02 -0.03 -0.05 0.04 31 6 0.12 -0.03 0.03 0.03 0.04 -0.03 0.01 0.08 -0.02 32 6 -0.04 0.09 0.14 -0.02 -0.04 0.02 -0.02 -0.06 0.04 33 6 -0.12 0.00 -0.07 0.02 0.05 -0.02 0.01 0.06 -0.06 34 6 -0.11 0.00 -0.08 -0.01 -0.04 0.03 -0.04 -0.06 0.01 35 1 -0.07 0.07 0.05 -0.04 -0.11 0.07 -0.06 -0.13 0.05 36 1 0.00 -0.11 -0.17 0.01 0.04 -0.01 0.03 0.05 -0.07 37 1 -0.03 0.09 0.14 -0.06 -0.12 0.06 -0.02 -0.14 0.09 38 1 0.07 -0.12 -0.13 0.02 0.03 -0.03 0.02 0.09 -0.02 39 1 0.02 0.03 0.11 -0.03 -0.12 0.05 -0.07 -0.12 0.08 40 6 0.04 -0.13 0.05 0.08 -0.00 -0.05 -0.06 -0.00 0.05 41 6 0.06 0.02 0.11 -0.06 -0.01 0.06 0.06 0.00 -0.02 42 6 0.07 0.03 0.10 0.11 0.00 -0.05 -0.08 -0.01 0.06 43 6 -0.05 0.14 -0.05 -0.07 0.00 0.04 0.05 0.00 -0.04 44 6 -0.04 -0.07 -0.08 0.09 0.01 -0.07 -0.08 -0.00 0.05 45 6 -0.05 -0.08 -0.07 -0.07 0.00 0.05 0.05 0.00 -0.03 46 1 -0.04 0.06 -0.08 -0.27 0.01 0.18 0.24 0.02 -0.16 47 1 0.06 -0.16 0.03 -0.02 0.00 0.02 0.05 0.01 -0.04 48 1 -0.06 0.13 -0.06 -0.31 -0.02 0.18 0.27 0.01 -0.19 49 1 0.09 -0.14 0.09 -0.01 -0.02 0.03 0.06 -0.01 -0.03 50 1 -0.02 0.09 0.02 -0.28 -0.01 0.19 0.27 0.01 -0.16 43 44 45 A B A Frequencies -- 708.9839 711.0578 716.4035 Red. masses -- 2.3215 1.9952 1.8342 Frc consts -- 0.6875 0.5944 0.5547 IR Inten -- 17.6695 37.4465 1.7058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.01 -0.01 -0.02 -0.07 -0.02 0.00 2 6 0.08 0.04 -0.00 -0.03 0.02 -0.02 0.13 0.06 -0.00 3 6 -0.08 -0.04 -0.00 -0.03 0.02 0.02 -0.13 -0.06 -0.00 4 6 0.04 0.02 -0.01 0.01 -0.01 0.02 0.07 0.02 0.00 5 6 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 7 6 -0.06 0.00 -0.04 -0.03 -0.01 -0.03 -0.00 0.00 -0.00 8 6 0.03 0.00 0.03 0.03 0.00 -0.00 -0.01 0.00 0.00 9 6 -0.07 -0.00 -0.04 -0.03 -0.00 -0.04 -0.01 0.00 0.00 10 6 0.03 -0.00 0.02 0.01 0.01 0.02 -0.00 -0.00 -0.00 11 6 -0.07 -0.01 -0.05 -0.05 -0.01 -0.02 -0.01 -0.00 -0.01 12 6 0.04 0.00 0.02 0.02 -0.01 0.02 -0.00 -0.00 -0.00 13 1 0.25 0.00 0.17 0.17 0.01 0.12 0.06 -0.01 0.04 14 1 0.10 0.00 0.07 0.10 -0.01 0.06 0.06 -0.00 0.04 15 1 0.29 0.01 0.18 0.19 0.02 0.14 0.07 0.00 0.04 16 1 0.10 0.01 0.08 0.10 -0.02 0.05 0.06 0.01 0.05 17 1 0.26 0.01 0.17 0.19 0.02 0.10 0.05 0.00 0.04 18 6 -0.02 -0.06 -0.03 0.03 0.07 0.04 0.01 0.04 0.02 19 6 0.02 0.05 0.02 -0.02 -0.05 -0.03 0.00 -0.00 -0.02 20 6 -0.02 -0.06 -0.04 0.03 0.08 0.03 0.02 0.06 0.01 21 6 0.01 0.05 0.02 -0.02 -0.05 -0.03 -0.00 -0.00 -0.00 22 6 -0.01 -0.07 -0.02 0.04 0.07 0.04 0.03 0.04 0.04 23 6 0.03 0.04 0.03 -0.01 -0.05 -0.02 0.01 -0.02 0.00 24 1 0.07 0.15 0.08 -0.08 -0.25 -0.13 -0.08 -0.27 -0.12 25 1 0.00 -0.03 0.01 -0.01 -0.07 -0.02 -0.06 -0.22 -0.08 26 1 0.04 0.17 0.09 -0.11 -0.27 -0.14 -0.14 -0.30 -0.15 27 1 -0.01 -0.01 -0.02 -0.02 -0.06 -0.04 -0.07 -0.19 -0.13 28 1 0.06 0.15 0.06 -0.09 -0.24 -0.14 -0.09 -0.25 -0.15 29 6 0.02 0.06 -0.03 0.03 0.07 -0.04 -0.01 -0.04 0.02 30 6 -0.03 -0.04 0.03 -0.01 -0.05 0.02 -0.01 0.02 0.00 31 6 0.01 0.07 -0.02 0.04 0.07 -0.04 -0.03 -0.04 0.04 32 6 -0.01 -0.05 0.02 -0.02 -0.05 0.03 0.00 0.00 -0.00 33 6 0.02 0.06 -0.04 0.03 0.08 -0.03 -0.02 -0.06 0.01 34 6 -0.02 -0.05 0.02 -0.02 -0.05 0.03 -0.00 0.00 -0.02 35 1 -0.06 -0.15 0.06 -0.09 -0.24 0.14 0.09 0.25 -0.15 36 1 0.01 0.01 -0.02 -0.02 -0.06 0.04 0.07 0.19 -0.13 37 1 -0.04 -0.17 0.09 -0.11 -0.27 0.14 0.14 0.30 -0.15 38 1 -0.00 0.03 0.01 -0.01 -0.07 0.02 0.06 0.22 -0.08 39 1 -0.07 -0.15 0.08 -0.08 -0.25 0.13 0.08 0.27 -0.12 40 6 0.06 -0.00 -0.04 -0.03 -0.01 0.03 0.00 -0.00 -0.00 41 6 -0.03 -0.00 0.03 0.03 0.00 0.00 0.01 -0.00 0.00 42 6 0.07 0.00 -0.04 -0.03 -0.00 0.04 0.01 -0.00 0.00 43 6 -0.03 0.00 0.02 0.01 0.01 -0.02 0.00 0.00 -0.00 44 6 0.07 0.01 -0.05 -0.05 -0.01 0.02 0.01 0.00 -0.01 45 6 -0.04 -0.00 0.02 0.02 -0.01 -0.02 0.00 0.00 -0.00 46 1 -0.25 -0.00 0.17 0.17 0.01 -0.12 -0.06 0.01 0.04 47 1 -0.10 -0.00 0.07 0.10 -0.01 -0.06 -0.06 0.00 0.04 48 1 -0.29 -0.01 0.18 0.19 0.02 -0.14 -0.07 -0.00 0.04 49 1 -0.10 -0.01 0.08 0.10 -0.02 -0.05 -0.06 -0.01 0.05 50 1 -0.26 -0.01 0.17 0.19 0.02 -0.10 -0.05 -0.00 0.04 46 47 48 B B A Frequencies -- 727.6099 757.9269 767.2911 Red. masses -- 1.5804 2.6197 1.8932 Frc consts -- 0.4930 0.8866 0.6567 IR Inten -- 68.3380 6.5056 20.7242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 -0.07 0.00 -0.01 0.02 0.02 0.04 2 6 0.05 -0.05 0.05 -0.04 0.05 -0.02 0.04 -0.01 0.02 3 6 0.05 -0.05 -0.05 -0.04 0.05 0.02 -0.04 0.01 0.02 4 6 -0.02 0.02 -0.07 -0.07 0.00 0.01 -0.02 -0.02 0.04 5 6 0.01 0.08 0.00 0.15 0.11 -0.00 -0.00 -0.00 -0.03 6 8 0.01 -0.04 -0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.04 7 6 -0.02 0.01 -0.00 -0.06 -0.03 -0.06 0.10 0.00 0.06 8 6 0.01 -0.00 0.04 0.08 0.01 -0.02 -0.05 -0.00 -0.04 9 6 -0.00 0.00 0.03 0.03 0.00 -0.05 0.01 -0.00 -0.01 10 6 0.03 -0.01 0.01 0.04 0.05 0.06 -0.07 0.00 -0.04 11 6 0.01 -0.00 -0.00 -0.02 -0.05 0.03 0.00 0.00 0.01 12 6 0.02 0.00 0.01 0.03 -0.04 0.05 -0.05 -0.00 -0.03 13 1 -0.12 -0.02 -0.08 -0.08 -0.00 -0.02 0.06 0.01 0.05 14 1 -0.18 -0.00 -0.13 -0.22 -0.09 -0.18 0.29 0.00 0.19 15 1 -0.16 -0.01 -0.14 -0.23 0.03 -0.12 0.27 0.01 0.19 16 1 -0.20 0.02 -0.10 -0.22 -0.10 -0.22 0.31 -0.00 0.18 17 1 -0.14 -0.01 -0.06 -0.07 0.02 -0.08 0.08 0.00 0.04 18 6 -0.00 -0.00 -0.00 0.02 0.04 0.04 0.01 0.05 0.02 19 6 0.00 0.02 0.02 -0.02 -0.03 -0.00 0.01 -0.02 -0.02 20 6 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.00 -0.02 21 6 0.01 0.02 0.02 -0.02 -0.02 -0.04 -0.01 -0.04 -0.00 22 6 -0.01 0.03 0.00 0.04 -0.02 0.01 -0.01 0.00 0.00 23 6 -0.01 0.03 0.01 0.02 -0.04 -0.01 -0.02 -0.02 -0.01 24 1 -0.08 -0.16 -0.09 0.04 0.05 0.02 0.01 0.04 0.03 25 1 -0.09 -0.20 -0.14 0.09 0.14 0.14 0.05 0.16 0.06 26 1 -0.06 -0.24 -0.12 0.04 0.18 0.07 0.04 0.13 0.08 27 1 -0.08 -0.22 -0.10 0.07 0.17 0.12 0.05 0.16 0.04 28 1 -0.07 -0.17 -0.07 0.02 0.08 0.03 0.02 0.03 0.01 29 6 -0.00 -0.00 0.00 0.02 0.04 -0.04 -0.01 -0.05 0.02 30 6 -0.01 0.03 -0.01 0.02 -0.04 0.01 0.02 0.02 -0.01 31 6 -0.01 0.03 -0.00 0.04 -0.02 -0.01 0.01 -0.00 0.00 32 6 0.01 0.02 -0.02 -0.02 -0.02 0.04 0.01 0.04 -0.00 33 6 0.01 0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.02 34 6 0.00 0.02 -0.02 -0.02 -0.03 0.00 -0.01 0.02 -0.02 35 1 -0.07 -0.17 0.07 0.02 0.08 -0.03 -0.02 -0.03 0.01 36 1 -0.08 -0.22 0.10 0.07 0.17 -0.12 -0.05 -0.16 0.04 37 1 -0.06 -0.24 0.12 0.04 0.18 -0.07 -0.04 -0.13 0.08 38 1 -0.09 -0.20 0.14 0.09 0.14 -0.14 -0.05 -0.16 0.06 39 1 -0.08 -0.16 0.09 0.04 0.05 -0.02 -0.01 -0.04 0.03 40 6 -0.02 0.01 0.00 -0.06 -0.03 0.06 -0.10 -0.00 0.06 41 6 0.01 -0.00 -0.04 0.08 0.01 0.02 0.05 0.00 -0.04 42 6 -0.00 0.00 -0.03 0.03 0.00 0.05 -0.01 0.00 -0.01 43 6 0.03 -0.01 -0.01 0.04 0.05 -0.06 0.07 -0.00 -0.04 44 6 0.01 -0.00 0.00 -0.02 -0.05 -0.03 -0.00 -0.00 0.01 45 6 0.02 0.00 -0.01 0.03 -0.04 -0.05 0.05 0.00 -0.03 46 1 -0.12 -0.02 0.08 -0.08 -0.00 0.02 -0.06 -0.01 0.05 47 1 -0.18 -0.00 0.13 -0.22 -0.09 0.18 -0.29 -0.00 0.19 48 1 -0.16 -0.01 0.14 -0.23 0.03 0.12 -0.27 -0.01 0.19 49 1 -0.20 0.02 0.10 -0.22 -0.10 0.22 -0.31 0.00 0.18 50 1 -0.14 -0.01 0.06 -0.07 0.02 0.08 -0.08 -0.00 0.04 49 50 51 A B B Frequencies -- 787.0480 790.4957 805.6281 Red. masses -- 2.2524 4.9037 4.5379 Frc consts -- 0.8220 1.8054 1.7353 IR Inten -- 2.4075 0.5146 10.2595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.02 -0.15 -0.05 -0.20 -0.10 -0.07 2 6 0.11 0.03 0.01 0.04 -0.07 -0.02 0.03 0.10 -0.04 3 6 -0.11 -0.03 0.01 0.04 -0.07 0.02 0.03 0.10 0.04 4 6 0.06 0.02 0.00 -0.02 -0.15 0.05 -0.20 -0.10 0.07 5 6 0.00 -0.00 -0.01 0.20 -0.15 0.00 0.32 0.05 -0.00 6 8 -0.00 0.00 -0.01 -0.06 0.06 0.00 -0.08 0.01 -0.00 7 6 -0.06 -0.00 -0.04 -0.08 0.03 -0.03 0.06 0.00 0.05 8 6 0.02 0.00 0.01 -0.02 0.00 0.08 0.00 0.00 -0.03 9 6 0.00 0.00 0.00 -0.07 -0.01 0.09 0.01 -0.01 -0.03 10 6 0.03 0.00 0.02 0.06 -0.08 -0.01 -0.04 -0.00 -0.02 11 6 -0.00 -0.01 0.00 0.03 0.13 -0.06 -0.01 0.02 -0.00 12 6 0.02 -0.00 0.02 0.07 0.10 -0.05 -0.01 0.01 -0.02 13 1 -0.01 -0.00 -0.01 0.02 0.05 -0.08 0.01 0.02 -0.01 14 1 -0.15 -0.01 -0.10 -0.20 0.22 -0.04 0.15 0.04 0.12 15 1 -0.15 -0.00 -0.11 -0.13 -0.10 -0.10 0.16 -0.01 0.16 16 1 -0.15 -0.01 -0.10 -0.19 0.12 0.01 0.16 -0.04 0.07 17 1 -0.01 0.00 -0.01 0.02 -0.04 0.04 0.01 -0.01 -0.05 18 6 0.04 0.12 0.06 0.02 0.08 0.02 -0.04 -0.12 -0.06 19 6 -0.01 -0.04 -0.03 0.03 -0.02 -0.05 0.02 0.03 0.01 20 6 0.00 0.00 -0.01 0.05 0.01 -0.04 -0.00 0.00 -0.00 21 6 -0.03 -0.06 -0.03 0.00 -0.06 0.02 0.02 0.06 0.03 22 6 0.01 -0.01 0.01 -0.07 0.03 -0.01 0.01 -0.01 0.00 23 6 -0.01 -0.05 -0.02 -0.06 -0.00 -0.01 0.02 0.03 0.01 24 1 0.02 0.03 0.02 -0.03 0.02 0.03 0.02 0.02 0.01 25 1 0.11 0.27 0.16 0.01 0.22 -0.01 -0.07 -0.22 -0.09 26 1 0.08 0.30 0.16 0.08 0.13 0.12 -0.10 -0.24 -0.13 27 1 0.10 0.29 0.13 0.05 0.20 -0.00 -0.08 -0.21 -0.11 28 1 0.02 0.03 0.01 0.03 -0.01 -0.01 0.02 0.03 0.01 29 6 -0.04 -0.12 0.06 0.02 0.08 -0.02 -0.04 -0.12 0.06 30 6 0.01 0.05 -0.02 -0.06 -0.00 0.01 0.02 0.03 -0.01 31 6 -0.01 0.01 0.01 -0.07 0.03 0.01 0.01 -0.01 -0.00 32 6 0.03 0.06 -0.03 0.00 -0.06 -0.02 0.02 0.06 -0.03 33 6 -0.00 -0.00 -0.01 0.05 0.01 0.04 -0.00 0.00 0.00 34 6 0.01 0.04 -0.03 0.03 -0.02 0.05 0.02 0.03 -0.01 35 1 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 0.03 -0.01 36 1 -0.10 -0.29 0.13 0.05 0.20 0.00 -0.08 -0.21 0.11 37 1 -0.08 -0.30 0.16 0.08 0.13 -0.12 -0.10 -0.24 0.13 38 1 -0.11 -0.27 0.16 0.01 0.22 0.01 -0.07 -0.22 0.09 39 1 -0.02 -0.03 0.02 -0.03 0.02 -0.03 0.02 0.02 -0.01 40 6 0.06 0.00 -0.04 -0.08 0.03 0.03 0.06 0.00 -0.05 41 6 -0.02 -0.00 0.01 -0.02 0.00 -0.08 0.00 0.00 0.03 42 6 -0.00 -0.00 0.00 -0.07 -0.01 -0.09 0.01 -0.01 0.03 43 6 -0.03 -0.00 0.02 0.06 -0.08 0.01 -0.04 -0.00 0.02 44 6 0.00 0.01 0.00 0.03 0.13 0.06 -0.01 0.02 0.00 45 6 -0.02 0.00 0.02 0.07 0.10 0.05 -0.01 0.01 0.02 46 1 0.01 0.00 -0.01 0.02 0.05 0.08 0.01 0.02 0.01 47 1 0.15 0.01 -0.10 -0.20 0.22 0.04 0.15 0.04 -0.12 48 1 0.15 0.00 -0.11 -0.13 -0.10 0.10 0.16 -0.01 -0.16 49 1 0.15 0.01 -0.10 -0.19 0.12 -0.01 0.16 -0.04 -0.07 50 1 0.01 -0.00 -0.01 0.02 -0.04 -0.04 0.01 -0.01 0.05 52 53 54 B A B Frequencies -- 825.1258 849.3670 856.3958 Red. masses -- 3.3181 4.7515 1.2518 Frc consts -- 1.3310 2.0196 0.5409 IR Inten -- 25.2316 1.8492 1.3844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 0.11 0.02 -0.04 0.17 -0.00 -0.00 -0.00 2 6 0.06 -0.10 0.07 0.02 -0.05 0.21 0.00 0.00 -0.00 3 6 0.06 -0.10 -0.07 -0.02 0.05 0.21 0.00 0.00 0.00 4 6 -0.09 -0.00 -0.11 -0.02 0.04 0.17 -0.00 -0.00 0.00 5 6 0.07 0.19 0.00 -0.00 -0.00 -0.11 0.00 0.01 0.00 6 8 -0.00 -0.07 -0.00 0.00 -0.00 -0.16 -0.00 0.00 0.00 7 6 0.10 0.01 0.07 -0.06 0.01 -0.02 0.00 0.00 0.00 8 6 -0.03 -0.01 0.01 0.03 0.01 -0.07 -0.05 -0.00 -0.03 9 6 -0.01 0.01 0.01 0.05 -0.02 -0.08 -0.04 -0.00 -0.03 10 6 -0.05 -0.00 -0.04 0.02 0.03 0.04 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.00 -0.05 0.04 0.04 -0.00 0.03 12 6 -0.03 -0.01 -0.00 0.01 -0.03 0.02 0.04 -0.00 0.03 13 1 -0.07 -0.02 -0.03 -0.02 -0.01 0.00 -0.28 -0.01 -0.19 14 1 0.19 -0.01 0.11 -0.15 -0.09 -0.12 -0.29 -0.02 -0.20 15 1 0.27 0.02 0.15 -0.19 0.01 -0.06 -0.01 0.00 -0.01 16 1 0.18 0.04 0.13 0.04 -0.13 -0.09 0.28 0.01 0.18 17 1 -0.08 -0.01 -0.02 0.20 0.02 0.03 0.32 0.01 0.19 18 6 0.04 0.10 0.05 -0.01 -0.06 -0.00 -0.00 -0.00 0.00 19 6 -0.02 -0.02 -0.01 0.07 0.02 -0.05 0.00 0.00 -0.00 20 6 0.00 -0.01 0.00 0.08 0.04 -0.08 0.00 0.00 -0.00 21 6 -0.01 -0.05 -0.02 0.02 -0.00 0.06 0.00 0.00 -0.00 22 6 -0.02 0.01 -0.01 -0.09 0.03 -0.02 -0.00 0.00 -0.00 23 6 -0.03 -0.01 -0.00 -0.06 0.01 -0.01 -0.00 -0.00 0.00 24 1 -0.06 -0.07 -0.04 0.01 0.18 0.09 0.00 0.00 0.00 25 1 0.05 0.18 0.05 -0.05 0.10 -0.09 -0.00 0.00 -0.00 26 1 0.12 0.23 0.12 -0.06 -0.15 -0.01 -0.00 -0.00 -0.00 27 1 0.08 0.19 0.12 -0.08 -0.09 -0.26 -0.00 -0.00 -0.00 28 1 -0.03 -0.04 -0.01 0.04 -0.07 -0.08 0.00 -0.00 -0.00 29 6 0.04 0.10 -0.05 0.01 0.06 -0.00 -0.00 -0.00 -0.00 30 6 -0.03 -0.01 0.00 0.06 -0.01 -0.01 -0.00 -0.00 -0.00 31 6 -0.02 0.01 0.01 0.09 -0.03 -0.02 -0.00 0.00 0.00 32 6 -0.01 -0.05 0.02 -0.02 0.00 0.06 0.00 0.00 0.00 33 6 0.00 -0.01 -0.00 -0.08 -0.04 -0.08 0.00 0.00 0.00 34 6 -0.02 -0.02 0.01 -0.07 -0.02 -0.05 0.00 0.00 0.00 35 1 -0.03 -0.04 0.01 -0.04 0.07 -0.08 0.00 -0.00 0.00 36 1 0.08 0.19 -0.12 0.08 0.09 -0.26 -0.00 -0.00 0.00 37 1 0.12 0.23 -0.12 0.06 0.15 -0.01 -0.00 -0.00 0.00 38 1 0.05 0.18 -0.05 0.05 -0.10 -0.09 -0.00 0.00 0.00 39 1 -0.06 -0.07 0.04 -0.01 -0.18 0.09 0.00 0.00 -0.00 40 6 0.10 0.01 -0.07 0.06 -0.01 -0.02 0.00 0.00 -0.00 41 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.07 -0.05 -0.00 0.03 42 6 -0.01 0.01 -0.01 -0.05 0.02 -0.08 -0.04 -0.00 0.03 43 6 -0.05 -0.00 0.04 -0.02 -0.03 0.04 0.00 0.00 -0.00 44 6 -0.00 -0.00 0.01 0.00 0.05 0.04 0.04 -0.00 -0.03 45 6 -0.03 -0.01 0.00 -0.01 0.03 0.02 0.04 -0.00 -0.03 46 1 -0.07 -0.02 0.03 0.02 0.01 0.00 -0.28 -0.01 0.19 47 1 0.19 -0.01 -0.11 0.15 0.09 -0.12 -0.29 -0.02 0.20 48 1 0.27 0.02 -0.15 0.19 -0.01 -0.06 -0.01 0.00 0.01 49 1 0.18 0.04 -0.13 -0.04 0.13 -0.09 0.28 0.01 -0.18 50 1 -0.08 -0.01 0.02 -0.20 -0.02 0.03 0.32 0.01 -0.19 55 56 57 A B A Frequencies -- 856.5082 861.7746 862.0989 Red. masses -- 1.2629 1.2479 1.2884 Frc consts -- 0.5459 0.5460 0.5642 IR Inten -- 2.7101 0.4243 1.3519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.02 2 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.02 3 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.02 4 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.02 5 6 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 6 8 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 8 6 -0.05 -0.00 -0.03 0.00 -0.00 0.00 0.01 0.00 -0.00 9 6 -0.04 -0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.04 0.00 0.03 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 12 6 0.04 0.00 0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 13 1 -0.28 -0.01 -0.19 -0.00 -0.00 -0.00 0.04 -0.00 0.03 14 1 -0.29 -0.01 -0.19 0.01 -0.00 0.00 0.03 -0.01 0.02 15 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.01 16 1 0.28 0.02 0.19 0.00 -0.00 -0.00 -0.04 -0.02 -0.04 17 1 0.31 0.01 0.20 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 19 6 -0.01 -0.01 -0.00 0.02 0.04 0.02 -0.01 -0.04 -0.03 20 6 -0.01 -0.01 0.00 0.02 0.04 0.02 -0.01 -0.04 -0.03 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 22 6 0.01 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.05 0.02 23 6 0.01 0.01 0.00 -0.02 -0.05 -0.02 0.01 0.05 0.02 24 1 -0.01 -0.05 -0.02 0.11 0.30 0.15 -0.11 -0.29 -0.15 25 1 -0.01 -0.04 -0.01 0.11 0.30 0.15 -0.11 -0.29 -0.16 26 1 0.00 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 27 1 0.02 0.04 0.03 -0.11 -0.29 -0.15 0.10 0.29 0.13 28 1 0.01 0.04 0.02 -0.11 -0.30 -0.15 0.12 0.30 0.15 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 30 6 -0.01 -0.01 0.00 -0.02 -0.05 0.02 -0.01 -0.05 0.02 31 6 -0.01 -0.00 0.00 -0.02 -0.04 0.02 -0.00 -0.05 0.02 32 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 33 6 0.01 0.01 0.00 0.02 0.04 -0.02 0.01 0.04 -0.03 34 6 0.01 0.01 -0.00 0.02 0.04 -0.02 0.01 0.04 -0.03 35 1 -0.01 -0.04 0.02 -0.11 -0.30 0.15 -0.12 -0.30 0.15 36 1 -0.02 -0.04 0.03 -0.11 -0.29 0.15 -0.10 -0.29 0.13 37 1 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 0.00 38 1 0.01 0.04 -0.01 0.11 0.30 -0.15 0.11 0.29 -0.16 39 1 0.01 0.05 -0.02 0.11 0.30 -0.15 0.11 0.29 -0.15 40 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 41 6 0.05 0.00 -0.03 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 42 6 0.04 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 43 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 44 6 -0.04 -0.00 0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.00 45 6 -0.04 -0.00 0.03 -0.00 -0.00 -0.00 0.01 0.00 -0.00 46 1 0.28 0.01 -0.19 -0.00 -0.00 0.00 -0.04 0.00 0.03 47 1 0.29 0.01 -0.19 0.01 -0.00 -0.00 -0.03 0.01 0.02 48 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.01 49 1 -0.28 -0.02 0.19 0.00 -0.00 0.00 0.04 0.02 -0.04 50 1 -0.31 -0.01 0.20 -0.00 -0.00 0.00 0.03 -0.00 -0.03 58 59 60 B A B Frequencies -- 902.9133 928.5390 931.6211 Red. masses -- 6.8896 1.4260 1.4433 Frc consts -- 3.3093 0.7244 0.7381 IR Inten -- 0.9785 0.0013 2.2222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.21 -0.00 -0.03 0.00 0.02 0.01 -0.01 2 6 0.07 -0.16 -0.20 0.00 -0.00 0.02 -0.01 -0.01 -0.02 3 6 0.07 -0.16 0.20 -0.00 0.00 0.02 -0.01 -0.01 0.02 4 6 -0.01 0.01 0.21 0.00 0.03 0.00 0.02 0.01 0.01 5 6 -0.12 0.28 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 6 8 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 7 6 -0.02 0.04 0.02 -0.04 0.01 -0.02 -0.04 -0.00 -0.03 8 6 0.01 0.01 -0.05 0.06 0.01 0.03 0.06 0.01 0.04 9 6 0.06 -0.02 -0.06 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 10 6 0.01 0.01 0.02 -0.06 -0.00 -0.04 -0.06 -0.01 -0.04 11 6 -0.02 -0.05 0.02 0.00 -0.01 0.01 0.01 -0.00 0.01 12 6 -0.02 -0.03 0.01 0.05 -0.00 0.04 0.05 0.00 0.03 13 1 0.08 -0.04 0.08 -0.30 -0.01 -0.20 -0.28 -0.01 -0.20 14 1 0.02 -0.07 -0.00 -0.04 -0.02 -0.03 -0.05 -0.00 -0.03 15 1 -0.13 -0.01 -0.04 0.36 0.02 0.24 0.34 0.01 0.23 16 1 -0.02 -0.10 -0.11 0.06 -0.01 0.02 0.04 -0.00 0.02 17 1 0.11 0.01 0.01 -0.33 -0.01 -0.21 -0.32 -0.01 -0.20 18 6 0.02 -0.07 0.08 0.00 -0.00 0.01 0.00 0.01 0.01 19 6 0.07 -0.00 -0.06 0.00 0.00 -0.00 -0.00 -0.02 -0.01 20 6 0.10 0.03 -0.13 0.01 0.00 -0.01 0.01 0.00 -0.01 21 6 0.01 -0.02 0.05 -0.00 -0.00 0.00 0.01 0.02 0.01 22 6 -0.14 0.07 -0.03 -0.01 0.00 -0.00 -0.01 0.00 -0.00 23 6 -0.08 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 24 1 -0.09 0.06 0.00 -0.01 -0.01 -0.01 0.03 0.10 0.05 25 1 -0.12 0.10 -0.19 -0.01 0.00 -0.01 -0.01 0.00 -0.01 26 1 -0.01 -0.08 0.01 0.00 0.01 0.01 -0.04 -0.12 -0.06 27 1 -0.00 0.12 -0.22 0.00 0.01 -0.01 -0.00 0.00 -0.02 28 1 0.11 0.07 -0.05 -0.00 -0.01 -0.01 0.04 0.10 0.05 29 6 0.02 -0.07 -0.08 -0.00 0.00 0.01 0.00 0.01 -0.01 30 6 -0.08 0.03 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.01 31 6 -0.14 0.07 0.03 0.01 -0.00 -0.00 -0.01 0.00 0.00 32 6 0.01 -0.02 -0.05 0.00 0.00 0.00 0.01 0.02 -0.01 33 6 0.10 0.03 0.13 -0.01 -0.00 -0.01 0.01 0.00 0.01 34 6 0.07 -0.00 0.06 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 35 1 0.11 0.07 0.05 0.00 0.01 -0.01 0.04 0.10 -0.05 36 1 -0.00 0.12 0.22 -0.00 -0.01 -0.01 -0.00 0.00 0.02 37 1 -0.01 -0.08 -0.01 -0.00 -0.01 0.01 -0.04 -0.12 0.06 38 1 -0.12 0.10 0.19 0.01 -0.00 -0.01 -0.01 0.00 0.01 39 1 -0.09 0.06 -0.00 0.01 0.01 -0.01 0.03 0.10 -0.05 40 6 -0.02 0.04 -0.02 0.04 -0.01 -0.02 -0.04 -0.00 0.03 41 6 0.01 0.01 0.05 -0.06 -0.01 0.03 0.06 0.01 -0.04 42 6 0.06 -0.02 0.06 0.00 0.00 -0.02 -0.01 -0.00 0.01 43 6 0.01 0.01 -0.02 0.06 0.00 -0.04 -0.06 -0.01 0.04 44 6 -0.02 -0.05 -0.02 -0.00 0.01 0.01 0.01 -0.00 -0.01 45 6 -0.02 -0.03 -0.01 -0.05 0.00 0.04 0.05 0.00 -0.03 46 1 0.08 -0.04 -0.08 0.30 0.01 -0.20 -0.28 -0.01 0.20 47 1 0.02 -0.07 0.00 0.04 0.02 -0.03 -0.05 -0.00 0.03 48 1 -0.13 -0.01 0.04 -0.36 -0.02 0.24 0.34 0.01 -0.23 49 1 -0.02 -0.10 0.11 -0.06 0.01 0.02 0.04 -0.00 -0.02 50 1 0.11 0.01 -0.01 0.33 0.01 -0.21 -0.32 -0.01 0.20 61 62 63 A B A Frequencies -- 934.8692 938.4382 968.9357 Red. masses -- 1.4079 1.4689 1.3540 Frc consts -- 0.7250 0.7622 0.7490 IR Inten -- 0.5276 7.3980 1.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.01 0.00 -0.03 -0.00 0.01 0.00 2 6 -0.03 0.01 0.01 0.00 0.02 -0.02 -0.00 0.00 0.00 3 6 0.03 -0.01 0.01 0.00 0.02 0.02 0.00 -0.00 0.00 4 6 -0.01 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.00 5 6 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 6 8 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.00 8 6 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.05 0.00 0.03 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 -0.00 -0.03 10 6 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.01 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.01 0.03 12 6 -0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.05 -0.00 -0.04 13 1 0.01 -0.00 0.01 -0.08 -0.01 -0.06 0.31 0.01 0.21 14 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.28 0.00 -0.19 15 1 -0.02 -0.00 -0.01 0.09 -0.00 0.07 -0.05 -0.01 -0.02 16 1 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.30 0.01 0.21 17 1 0.02 0.00 0.01 -0.09 0.00 -0.07 -0.27 -0.00 -0.16 18 6 -0.01 -0.04 -0.01 -0.02 -0.05 -0.02 0.00 -0.00 0.00 19 6 0.02 0.06 0.03 0.03 0.06 0.03 -0.00 0.00 0.00 20 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.02 -0.06 -0.03 -0.02 -0.06 -0.03 0.00 -0.00 0.00 22 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.01 0.06 0.03 0.02 0.06 0.03 -0.00 -0.00 -0.00 24 1 -0.13 -0.32 -0.16 -0.11 -0.30 -0.16 0.00 0.01 0.00 25 1 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 26 1 0.13 0.36 0.19 0.12 0.35 0.18 -0.00 -0.01 -0.00 27 1 0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 28 1 -0.12 -0.33 -0.18 -0.11 -0.32 -0.17 -0.00 -0.00 -0.00 29 6 0.01 0.04 -0.01 -0.02 -0.05 0.02 -0.00 0.00 0.00 30 6 -0.01 -0.06 0.03 0.02 0.06 -0.03 0.00 0.00 -0.00 31 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 6 0.02 0.06 -0.03 -0.02 -0.06 0.03 -0.00 0.00 0.00 33 6 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 34 6 -0.02 -0.06 0.03 0.03 0.06 -0.03 0.00 -0.00 0.00 35 1 0.12 0.33 -0.18 -0.11 -0.32 0.17 0.00 0.00 -0.00 36 1 -0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 37 1 -0.13 -0.36 0.19 0.12 0.35 -0.18 0.00 0.01 -0.00 38 1 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 39 1 0.13 0.32 -0.16 -0.11 -0.30 0.16 -0.00 -0.01 0.00 40 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.00 0.01 -0.00 41 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.05 -0.00 0.03 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.06 0.00 -0.03 43 6 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.01 0.00 0.01 44 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.03 45 6 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.05 0.00 -0.04 46 1 -0.01 0.00 0.01 -0.08 -0.01 0.06 -0.31 -0.01 0.21 47 1 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.28 -0.00 -0.19 48 1 0.02 0.00 -0.01 0.09 -0.00 -0.07 0.05 0.01 -0.02 49 1 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.30 -0.01 0.21 50 1 -0.02 -0.00 0.01 -0.09 0.00 0.07 0.27 0.00 -0.16 64 65 66 B A B Frequencies -- 969.0134 971.5297 972.2834 Red. masses -- 1.3489 1.3534 1.3497 Frc consts -- 0.7463 0.7527 0.7518 IR Inten -- 1.2223 0.2871 0.0655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.01 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 8 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 0.05 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.06 -0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.05 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.05 -0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.31 0.01 0.21 -0.01 0.00 -0.01 -0.02 0.00 -0.01 14 1 -0.28 -0.00 -0.19 0.01 0.01 0.01 0.02 0.00 0.01 15 1 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.31 0.01 0.20 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 17 1 -0.26 -0.00 -0.16 0.01 -0.00 0.01 0.02 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.02 0.05 0.03 -0.02 -0.05 -0.03 20 6 0.00 0.00 0.00 -0.02 -0.05 -0.03 0.02 0.05 0.03 21 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.02 0.05 0.03 -0.02 -0.05 -0.03 23 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.02 0.05 0.03 24 1 -0.01 -0.02 -0.01 0.10 0.29 0.16 -0.11 -0.29 -0.15 25 1 0.01 0.02 0.01 -0.10 -0.29 -0.15 0.10 0.30 0.15 26 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 27 1 -0.01 -0.02 -0.01 0.11 0.30 0.16 -0.11 -0.30 -0.15 28 1 0.01 0.02 0.01 -0.10 -0.29 -0.15 0.10 0.29 0.15 29 6 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 0.02 0.05 -0.02 0.02 0.05 -0.03 31 6 -0.00 -0.00 0.00 -0.02 -0.05 0.03 -0.02 -0.05 0.03 32 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 0.02 0.05 -0.03 0.02 0.05 -0.03 34 6 -0.00 -0.00 0.00 -0.02 -0.05 0.03 -0.02 -0.05 0.03 35 1 0.01 0.02 -0.01 0.10 0.29 -0.15 0.10 0.29 -0.15 36 1 -0.01 -0.02 0.01 -0.11 -0.30 0.16 -0.11 -0.30 0.15 37 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 38 1 0.01 0.02 -0.01 0.10 0.29 -0.15 0.10 0.30 -0.15 39 1 -0.01 -0.02 0.01 -0.10 -0.29 0.16 -0.11 -0.29 0.15 40 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 6 0.05 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 42 6 -0.06 -0.00 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 43 6 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 6 0.05 0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 6 -0.05 -0.00 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 46 1 0.31 0.01 -0.21 0.01 -0.00 -0.01 -0.02 0.00 0.01 47 1 -0.28 -0.00 0.19 -0.01 -0.01 0.01 0.02 0.00 -0.01 48 1 -0.05 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 49 1 0.31 0.01 -0.20 0.01 -0.00 -0.00 -0.02 -0.00 0.01 50 1 -0.26 -0.00 0.16 -0.01 0.00 0.01 0.02 0.00 -0.01 67 68 69 A A B Frequencies -- 985.3804 993.6730 993.8988 Red. masses -- 7.1622 1.2533 1.2486 Frc consts -- 4.0974 0.7291 0.7267 IR Inten -- 5.1290 0.0065 0.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.28 0.09 0.01 -0.00 -0.00 -0.01 -0.00 0.00 2 6 -0.08 0.16 0.03 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 6 0.08 -0.16 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.00 4 6 0.11 -0.28 0.09 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 5 6 0.00 -0.00 -0.06 -0.00 0.00 0.00 0.00 0.01 -0.00 6 8 -0.00 0.00 -0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.02 -0.18 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.02 -0.02 0.04 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 9 6 -0.07 0.02 0.14 0.05 0.00 0.03 0.04 0.00 0.03 10 6 -0.02 -0.00 -0.00 -0.05 0.00 -0.03 -0.05 0.00 -0.03 11 6 0.04 0.17 -0.07 0.04 -0.00 0.03 0.05 0.00 0.03 12 6 0.06 0.04 -0.05 -0.02 -0.00 -0.02 -0.02 -0.00 -0.02 13 1 -0.04 0.09 -0.13 0.19 0.00 0.13 0.20 0.00 0.13 14 1 -0.05 0.25 -0.01 -0.30 -0.02 -0.20 -0.30 -0.01 -0.20 15 1 0.08 -0.01 0.12 0.31 0.02 0.21 0.31 0.02 0.21 16 1 -0.19 0.08 0.07 -0.29 -0.02 -0.20 -0.30 -0.01 -0.19 17 1 -0.05 0.01 0.10 0.16 0.00 0.09 0.16 -0.00 0.10 18 6 0.03 -0.04 0.08 -0.00 0.00 -0.01 0.00 0.00 -0.00 19 6 0.03 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 0.01 -0.06 -0.00 0.00 0.01 -0.00 -0.00 0.00 21 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.09 0.03 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.04 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.07 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 25 1 -0.05 0.13 -0.04 -0.00 -0.02 -0.00 0.00 -0.00 0.00 26 1 0.01 -0.04 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 27 1 0.03 0.02 -0.09 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 28 1 0.07 0.06 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 29 6 -0.03 0.04 0.08 0.00 -0.00 -0.01 0.00 0.00 0.00 30 6 0.04 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.09 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.05 -0.01 -0.06 0.00 -0.00 0.01 -0.00 -0.00 -0.00 34 6 -0.03 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.07 -0.06 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 36 1 -0.03 -0.02 -0.09 0.01 0.02 -0.00 -0.00 -0.00 -0.00 37 1 -0.01 0.04 -0.04 -0.01 -0.02 0.01 0.00 0.00 -0.00 38 1 0.05 -0.13 -0.04 0.00 0.02 -0.00 0.00 -0.00 -0.00 39 1 0.07 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 40 6 -0.02 0.18 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 41 6 0.02 0.02 0.04 0.02 0.00 -0.01 -0.02 -0.00 0.01 42 6 0.07 -0.02 0.14 -0.05 -0.00 0.03 0.04 0.00 -0.03 43 6 0.02 0.00 -0.00 0.05 -0.00 -0.03 -0.05 0.00 0.03 44 6 -0.04 -0.17 -0.07 -0.04 0.00 0.03 0.05 0.00 -0.03 45 6 -0.06 -0.04 -0.05 0.02 0.00 -0.02 -0.02 -0.00 0.02 46 1 0.04 -0.09 -0.13 -0.19 -0.00 0.13 0.20 0.00 -0.13 47 1 0.05 -0.25 -0.01 0.30 0.02 -0.20 -0.30 -0.01 0.20 48 1 -0.08 0.01 0.12 -0.31 -0.02 0.21 0.31 0.02 -0.21 49 1 0.19 -0.08 0.07 0.29 0.02 -0.20 -0.30 -0.01 0.19 50 1 0.05 -0.01 0.10 -0.16 -0.00 0.09 0.16 -0.00 -0.10 70 71 72 A B B Frequencies -- 997.7336 997.9584 1016.8953 Red. masses -- 1.2534 1.2521 6.2045 Frc consts -- 0.7352 0.7347 3.7802 IR Inten -- 0.0001 0.8860 0.2412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 2 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 3 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 4 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.02 13 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.03 14 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.00 16 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 17 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 19 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.26 -0.11 0.02 20 6 0.02 0.05 0.02 0.02 0.05 0.02 -0.04 -0.00 0.03 21 6 -0.02 -0.05 -0.03 -0.02 -0.05 -0.03 -0.06 0.13 -0.22 22 6 0.02 0.05 0.02 0.02 0.05 0.02 0.05 -0.02 -0.00 23 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.20 -0.02 0.20 24 1 0.07 0.18 0.09 0.07 0.18 0.10 -0.25 -0.02 0.17 25 1 -0.11 -0.31 -0.16 -0.11 -0.30 -0.16 0.06 0.02 -0.02 26 1 0.11 0.32 0.17 0.11 0.32 0.16 -0.06 0.13 -0.23 27 1 -0.11 -0.30 -0.15 -0.11 -0.30 -0.15 -0.06 0.01 0.01 28 1 0.06 0.17 0.09 0.07 0.18 0.09 0.28 -0.09 -0.04 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 30 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.20 -0.02 -0.20 31 6 -0.02 -0.05 0.02 0.02 0.05 -0.02 0.05 -0.02 0.00 32 6 0.02 0.05 -0.03 -0.02 -0.05 0.03 -0.06 0.13 0.22 33 6 -0.02 -0.05 0.02 0.02 0.05 -0.02 -0.04 -0.00 -0.03 34 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.26 -0.11 -0.02 35 1 -0.06 -0.17 0.09 0.07 0.18 -0.09 0.28 -0.09 0.04 36 1 0.11 0.30 -0.15 -0.11 -0.30 0.15 -0.06 0.01 -0.01 37 1 -0.11 -0.32 0.17 0.11 0.32 -0.16 -0.06 0.13 0.23 38 1 0.11 0.31 -0.16 -0.11 -0.30 0.16 0.06 0.02 0.02 39 1 -0.07 -0.18 0.09 0.07 0.18 -0.10 -0.25 -0.02 -0.17 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 41 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 43 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 44 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 45 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.02 46 1 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 47 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 48 1 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.02 0.00 49 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 50 1 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 73 74 75 A B A Frequencies -- 1017.1352 1017.3603 1017.5192 Red. masses -- 6.1674 6.1295 6.2027 Frc consts -- 3.7593 3.7379 3.7837 IR Inten -- 4.9593 0.5817 0.0826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 2 6 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 3 6 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.03 0.01 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 7 6 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.01 8 6 0.05 0.15 -0.09 0.08 0.23 -0.14 0.06 0.18 -0.11 9 6 -0.02 -0.01 0.03 -0.03 -0.01 0.05 -0.03 -0.01 0.05 10 6 0.05 -0.15 -0.06 0.07 -0.23 -0.10 0.05 -0.17 -0.07 11 6 0.02 0.03 -0.02 0.02 0.04 -0.03 0.02 0.05 -0.03 12 6 -0.10 -0.01 0.15 -0.16 -0.01 0.23 -0.11 -0.01 0.18 13 1 -0.09 -0.06 0.17 -0.16 -0.08 0.25 -0.13 -0.06 0.17 14 1 0.01 0.01 -0.04 0.02 0.01 -0.06 0.02 0.03 -0.04 15 1 0.06 -0.15 -0.05 0.09 -0.23 -0.09 0.06 -0.18 -0.06 16 1 -0.03 -0.03 0.02 -0.04 -0.05 0.02 -0.04 -0.04 0.03 17 1 0.08 0.14 -0.12 0.14 0.21 -0.17 0.10 0.16 -0.13 18 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 19 6 0.20 -0.08 0.01 -0.02 0.01 -0.00 -0.17 0.07 -0.01 20 6 -0.03 0.00 0.03 -0.00 -0.00 0.00 0.03 -0.00 -0.02 21 6 -0.05 0.10 -0.16 0.01 -0.01 0.02 0.04 -0.09 0.14 22 6 0.04 -0.02 -0.00 0.00 0.00 0.00 -0.03 0.01 0.00 23 6 -0.15 -0.02 0.15 0.02 -0.00 -0.02 0.13 0.01 -0.13 24 1 -0.19 -0.02 0.12 0.03 0.02 -0.01 0.17 0.03 -0.10 25 1 0.04 0.01 -0.02 -0.00 -0.02 -0.01 -0.04 -0.02 0.01 26 1 -0.04 0.11 -0.17 0.01 -0.01 0.02 0.04 -0.09 0.15 27 1 -0.05 -0.01 -0.00 -0.00 -0.01 0.00 0.04 0.01 0.00 28 1 0.22 -0.05 -0.01 -0.03 0.01 0.00 -0.20 0.03 -0.00 29 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 30 6 0.15 0.02 0.15 0.02 -0.00 0.02 -0.13 -0.01 -0.13 31 6 -0.04 0.02 -0.00 0.00 0.00 -0.00 0.03 -0.01 0.00 32 6 0.05 -0.10 -0.16 0.01 -0.01 -0.02 -0.04 0.09 0.14 33 6 0.03 -0.00 0.03 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 34 6 -0.20 0.08 0.01 -0.02 0.01 0.00 0.17 -0.07 -0.01 35 1 -0.22 0.05 -0.01 -0.03 0.01 -0.00 0.20 -0.03 -0.00 36 1 0.05 0.01 -0.00 -0.00 -0.01 -0.00 -0.04 -0.01 0.00 37 1 0.04 -0.11 -0.17 0.01 -0.01 -0.02 -0.04 0.09 0.15 38 1 -0.04 -0.01 -0.02 -0.00 -0.02 0.01 0.04 0.02 0.01 39 1 0.19 0.02 0.12 0.03 0.02 0.01 -0.17 -0.03 -0.10 40 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 41 6 -0.05 -0.15 -0.09 0.08 0.23 0.14 -0.06 -0.18 -0.11 42 6 0.02 0.01 0.03 -0.03 -0.01 -0.05 0.03 0.01 0.05 43 6 -0.05 0.15 -0.06 0.07 -0.23 0.10 -0.05 0.17 -0.07 44 6 -0.02 -0.03 -0.02 0.02 0.04 0.03 -0.02 -0.05 -0.03 45 6 0.10 0.01 0.15 -0.16 -0.01 -0.23 0.11 0.01 0.18 46 1 0.09 0.06 0.17 -0.16 -0.08 -0.25 0.13 0.06 0.17 47 1 -0.01 -0.01 -0.04 0.02 0.01 0.06 -0.02 -0.03 -0.04 48 1 -0.06 0.15 -0.05 0.09 -0.23 0.09 -0.06 0.18 -0.06 49 1 0.03 0.03 0.02 -0.04 -0.05 -0.02 0.04 0.04 0.03 50 1 -0.08 -0.14 -0.12 0.14 0.21 0.17 -0.10 -0.16 -0.13 76 77 78 A B B Frequencies -- 1053.6811 1057.7756 1058.5270 Red. masses -- 2.8758 2.3798 2.3417 Frc consts -- 1.8812 1.5688 1.5459 IR Inten -- 17.7876 0.6825 5.1660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 0.01 -0.01 -0.02 0.00 0.00 0.01 2 6 0.02 -0.06 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.00 3 6 -0.02 0.06 0.01 0.00 -0.00 0.01 -0.01 0.02 -0.00 4 6 0.01 -0.03 0.05 0.01 -0.01 0.02 0.00 0.00 -0.01 5 6 -0.00 0.00 -0.01 -0.03 0.05 -0.00 -0.01 0.02 0.00 6 8 0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 7 6 -0.01 -0.03 -0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 8 6 0.02 0.00 -0.01 0.02 -0.01 -0.03 0.02 -0.02 -0.03 9 6 -0.02 -0.02 0.03 -0.04 -0.03 0.07 -0.06 -0.04 0.09 10 6 -0.02 0.03 0.02 -0.02 0.06 0.03 -0.03 0.07 0.03 11 6 0.02 0.05 -0.04 0.04 0.06 -0.06 0.05 0.07 -0.08 12 6 0.02 -0.02 -0.01 0.00 -0.03 0.00 -0.00 -0.04 0.01 13 1 -0.02 -0.11 -0.04 -0.02 -0.18 -0.01 -0.01 -0.22 0.01 14 1 0.06 0.02 -0.07 0.12 -0.02 -0.17 0.16 -0.04 -0.23 15 1 -0.04 0.01 0.06 -0.04 0.06 0.05 -0.03 0.08 0.04 16 1 -0.02 -0.13 0.05 -0.04 -0.21 0.08 -0.05 -0.25 0.11 17 1 0.01 -0.03 -0.06 0.06 -0.07 -0.12 0.10 -0.11 -0.15 18 6 -0.03 0.02 -0.05 -0.01 0.00 -0.01 -0.00 -0.01 0.01 19 6 0.03 0.02 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.03 20 6 -0.13 0.01 0.07 -0.09 0.01 0.05 0.08 -0.01 -0.04 21 6 0.02 -0.05 0.09 0.02 -0.05 0.08 -0.02 0.04 -0.06 22 6 0.15 -0.04 -0.02 0.10 -0.02 -0.03 -0.08 0.02 0.02 23 6 -0.03 0.03 -0.03 -0.03 0.02 -0.02 0.03 -0.02 0.01 24 1 -0.19 0.11 -0.17 -0.17 0.12 -0.13 0.13 -0.10 0.09 25 1 0.22 0.04 -0.21 0.16 0.05 -0.22 -0.13 -0.05 0.19 26 1 -0.02 -0.06 0.11 0.01 -0.05 0.08 -0.03 0.04 -0.06 27 1 -0.30 0.15 -0.06 -0.24 0.13 -0.07 0.19 -0.10 0.05 28 1 0.07 0.06 -0.22 0.07 0.08 -0.20 -0.06 -0.08 0.17 29 6 0.03 -0.02 -0.05 -0.01 0.00 0.01 -0.00 -0.01 -0.01 30 6 0.03 -0.03 -0.03 -0.03 0.02 0.02 0.03 -0.02 -0.01 31 6 -0.15 0.04 -0.02 0.10 -0.02 0.03 -0.08 0.02 -0.02 32 6 -0.02 0.05 0.09 0.02 -0.05 -0.08 -0.02 0.04 0.06 33 6 0.13 -0.01 0.07 -0.09 0.01 -0.05 0.08 -0.01 0.04 34 6 -0.03 -0.02 -0.04 0.02 0.01 0.04 -0.02 -0.01 -0.03 35 1 -0.07 -0.06 -0.22 0.07 0.08 0.20 -0.06 -0.08 -0.17 36 1 0.30 -0.15 -0.06 -0.24 0.13 0.07 0.19 -0.10 -0.05 37 1 0.02 0.06 0.11 0.01 -0.05 -0.08 -0.03 0.04 0.06 38 1 -0.22 -0.04 -0.21 0.16 0.05 0.22 -0.13 -0.05 -0.19 39 1 0.19 -0.11 -0.17 -0.17 0.12 0.13 0.13 -0.10 -0.09 40 6 0.01 0.03 -0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 41 6 -0.02 -0.00 -0.01 0.02 -0.01 0.03 0.02 -0.02 0.03 42 6 0.02 0.02 0.03 -0.04 -0.03 -0.07 -0.06 -0.04 -0.09 43 6 0.02 -0.03 0.02 -0.02 0.06 -0.03 -0.03 0.07 -0.03 44 6 -0.02 -0.05 -0.04 0.04 0.06 0.06 0.05 0.07 0.08 45 6 -0.02 0.02 -0.01 0.00 -0.03 -0.00 -0.00 -0.04 -0.01 46 1 0.02 0.11 -0.04 -0.02 -0.18 0.01 -0.01 -0.22 -0.01 47 1 -0.06 -0.02 -0.07 0.12 -0.02 0.17 0.16 -0.04 0.23 48 1 0.04 -0.01 0.06 -0.04 0.06 -0.05 -0.03 0.08 -0.04 49 1 0.02 0.13 0.05 -0.04 -0.21 -0.08 -0.05 -0.25 -0.11 50 1 -0.01 0.03 -0.06 0.06 -0.07 0.12 0.10 -0.11 0.15 79 80 81 A A B Frequencies -- 1063.1379 1090.1731 1111.2831 Red. masses -- 2.0711 2.5477 1.7267 Frc consts -- 1.3792 1.7839 1.2564 IR Inten -- 0.0381 9.8656 14.4204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 0.03 -0.07 -0.07 -0.01 0.03 0.00 2 6 0.01 -0.03 0.00 -0.04 0.13 0.02 -0.01 -0.01 -0.01 3 6 -0.01 0.03 0.00 0.04 -0.13 0.02 -0.01 -0.01 0.01 4 6 -0.01 0.04 -0.01 -0.03 0.07 -0.07 -0.01 0.03 -0.00 5 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.03 -0.07 0.00 6 8 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.01 0.01 -0.00 7 6 0.00 0.01 0.00 0.02 0.05 -0.01 -0.01 0.05 0.01 8 6 0.03 -0.02 -0.04 0.00 -0.04 -0.00 0.01 -0.02 -0.01 9 6 -0.05 -0.05 0.08 -0.02 -0.00 0.03 -0.00 -0.01 0.00 10 6 -0.03 0.09 0.04 0.01 0.03 -0.02 0.00 0.02 -0.01 11 6 0.05 0.05 -0.08 0.00 -0.04 0.00 0.00 -0.03 0.00 12 6 -0.01 -0.05 0.02 -0.04 0.01 0.04 -0.01 0.01 0.02 13 1 -0.01 -0.28 0.02 0.00 0.05 0.07 -0.01 0.01 0.02 14 1 0.19 -0.09 -0.27 0.08 -0.14 -0.13 0.05 -0.08 -0.07 15 1 -0.03 0.10 0.04 0.10 0.12 -0.15 0.04 0.06 -0.07 16 1 -0.05 -0.31 0.10 -0.02 0.02 0.03 -0.00 -0.02 0.00 17 1 0.13 -0.14 -0.20 0.10 -0.13 -0.11 0.06 -0.08 -0.10 18 6 -0.00 0.00 -0.01 0.06 -0.04 0.09 0.04 -0.02 -0.01 19 6 -0.01 -0.00 0.02 -0.01 0.02 -0.04 -0.04 0.04 -0.05 20 6 0.04 -0.00 -0.02 -0.03 0.01 0.00 -0.03 -0.01 0.04 21 6 -0.01 0.02 -0.03 0.04 -0.03 0.03 0.06 -0.01 -0.02 22 6 -0.03 0.00 0.01 -0.03 0.03 -0.04 -0.05 0.03 -0.02 23 6 0.02 -0.01 0.00 -0.05 -0.01 0.04 -0.02 -0.03 0.07 24 1 0.07 -0.05 0.04 -0.08 0.08 0.03 0.14 -0.16 0.21 25 1 -0.06 -0.03 0.11 0.05 0.13 -0.30 -0.00 0.10 -0.19 26 1 -0.02 0.02 -0.03 0.20 -0.06 -0.03 0.36 -0.06 -0.13 27 1 0.10 -0.05 0.03 -0.10 0.05 -0.05 0.06 -0.09 0.13 28 1 -0.03 -0.04 0.09 0.08 0.17 -0.28 0.02 0.14 -0.30 29 6 0.00 -0.00 -0.01 -0.06 0.04 0.09 0.04 -0.02 0.01 30 6 -0.02 0.01 0.00 0.05 0.01 0.04 -0.02 -0.03 -0.07 31 6 0.03 -0.00 0.01 0.03 -0.03 -0.04 -0.05 0.03 0.02 32 6 0.01 -0.02 -0.03 -0.04 0.03 0.03 0.06 -0.01 0.02 33 6 -0.04 0.00 -0.02 0.03 -0.01 0.00 -0.03 -0.01 -0.04 34 6 0.01 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.04 0.05 35 1 0.03 0.04 0.09 -0.08 -0.17 -0.28 0.02 0.14 0.30 36 1 -0.10 0.05 0.03 0.10 -0.05 -0.05 0.06 -0.09 -0.13 37 1 0.02 -0.02 -0.03 -0.20 0.06 -0.03 0.36 -0.06 0.13 38 1 0.06 0.03 0.11 -0.05 -0.13 -0.30 -0.00 0.10 0.19 39 1 -0.07 0.05 0.04 0.08 -0.08 0.03 0.14 -0.16 -0.21 40 6 -0.00 -0.01 0.00 -0.02 -0.05 -0.01 -0.01 0.05 -0.01 41 6 -0.03 0.02 -0.04 -0.00 0.04 -0.00 0.01 -0.02 0.01 42 6 0.05 0.05 0.08 0.02 0.00 0.03 -0.00 -0.01 -0.00 43 6 0.03 -0.09 0.04 -0.01 -0.03 -0.02 0.00 0.02 0.01 44 6 -0.05 -0.05 -0.08 -0.00 0.04 0.00 0.00 -0.03 -0.00 45 6 0.01 0.05 0.02 0.04 -0.01 0.04 -0.01 0.01 -0.02 46 1 0.01 0.28 0.02 -0.00 -0.05 0.07 -0.01 0.01 -0.02 47 1 -0.19 0.09 -0.27 -0.08 0.14 -0.13 0.05 -0.08 0.07 48 1 0.03 -0.10 0.04 -0.10 -0.12 -0.15 0.04 0.06 0.07 49 1 0.05 0.31 0.10 0.02 -0.02 0.03 -0.00 -0.02 -0.00 50 1 -0.13 0.14 -0.20 -0.10 0.13 -0.11 0.06 -0.08 0.10 82 83 84 A B A Frequencies -- 1113.1252 1113.7458 1128.1478 Red. masses -- 1.6240 1.6900 1.9225 Frc consts -- 1.1856 1.2351 1.4416 IR Inten -- 0.1141 4.6445 23.4932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.02 -0.02 -0.01 -0.01 0.05 0.06 2 6 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.04 -0.08 0.01 3 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.08 0.01 4 6 0.01 0.00 0.01 0.02 -0.02 0.01 0.01 -0.05 0.06 5 6 0.00 -0.00 -0.00 -0.02 0.05 -0.00 0.00 -0.00 -0.01 6 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 7 6 -0.02 -0.00 0.03 -0.02 -0.04 0.03 0.01 -0.02 -0.04 8 6 -0.00 0.05 -0.00 -0.01 0.08 0.00 0.01 -0.06 -0.00 9 6 0.02 -0.01 -0.03 0.03 -0.01 -0.04 -0.03 0.01 0.04 10 6 -0.02 -0.02 0.03 -0.03 -0.03 0.04 0.02 0.02 -0.04 11 6 0.01 0.03 -0.01 0.01 0.06 -0.02 -0.01 -0.03 0.01 12 6 0.02 -0.03 -0.03 0.04 -0.04 -0.05 -0.02 0.04 0.03 13 1 0.02 -0.20 -0.03 0.03 -0.27 -0.06 -0.04 0.31 0.01 14 1 -0.04 0.08 0.06 -0.08 0.16 0.12 0.03 -0.07 -0.05 15 1 -0.12 -0.12 0.19 -0.19 -0.19 0.29 0.16 0.15 -0.24 16 1 0.02 -0.12 -0.03 0.03 -0.15 -0.04 -0.03 0.17 0.04 17 1 -0.07 0.13 0.10 -0.13 0.22 0.20 0.07 -0.17 -0.15 18 6 0.03 0.00 -0.03 0.01 0.01 -0.03 -0.01 0.02 -0.07 19 6 -0.04 0.04 -0.04 -0.02 0.01 -0.01 -0.03 0.03 -0.02 20 6 -0.03 -0.01 0.04 -0.01 -0.01 0.02 -0.02 -0.02 0.04 21 6 0.05 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.02 22 6 -0.04 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 23 6 -0.01 -0.03 0.06 0.00 -0.01 0.02 0.01 -0.01 0.03 24 1 0.16 -0.16 0.20 0.08 -0.08 0.09 0.16 -0.17 0.15 25 1 -0.01 0.06 -0.12 -0.01 0.01 -0.01 -0.01 0.00 0.00 26 1 0.30 -0.05 -0.12 0.12 -0.02 -0.05 0.18 -0.02 -0.08 27 1 0.08 -0.10 0.14 0.05 -0.06 0.08 0.08 -0.10 0.13 28 1 0.00 0.11 -0.21 -0.01 0.04 -0.06 -0.02 0.03 -0.10 29 6 -0.03 -0.00 -0.03 0.01 0.01 0.03 0.01 -0.02 -0.07 30 6 0.01 0.03 0.06 0.00 -0.01 -0.02 -0.01 0.01 0.03 31 6 0.04 -0.02 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 32 6 -0.05 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.00 -0.02 33 6 0.03 0.01 0.04 -0.01 -0.01 -0.02 0.02 0.02 0.04 34 6 0.04 -0.04 -0.04 -0.02 0.01 0.01 0.03 -0.03 -0.02 35 1 -0.00 -0.11 -0.21 -0.01 0.04 0.06 0.02 -0.03 -0.10 36 1 -0.08 0.10 0.14 0.05 -0.06 -0.08 -0.08 0.10 0.13 37 1 -0.30 0.05 -0.12 0.12 -0.02 0.05 -0.18 0.02 -0.08 38 1 0.01 -0.06 -0.12 -0.01 0.01 0.01 0.01 -0.00 0.00 39 1 -0.16 0.16 0.20 0.08 -0.08 -0.09 -0.16 0.17 0.15 40 6 0.02 0.00 0.03 -0.02 -0.04 -0.03 -0.01 0.02 -0.04 41 6 0.00 -0.05 -0.00 -0.01 0.08 -0.00 -0.01 0.06 -0.00 42 6 -0.02 0.01 -0.03 0.03 -0.01 0.04 0.03 -0.01 0.04 43 6 0.02 0.02 0.03 -0.03 -0.03 -0.04 -0.02 -0.02 -0.04 44 6 -0.01 -0.03 -0.01 0.01 0.06 0.02 0.01 0.03 0.01 45 6 -0.02 0.03 -0.03 0.04 -0.04 0.05 0.02 -0.04 0.03 46 1 -0.02 0.20 -0.03 0.03 -0.27 0.06 0.04 -0.31 0.01 47 1 0.04 -0.08 0.06 -0.08 0.16 -0.12 -0.03 0.07 -0.05 48 1 0.12 0.12 0.19 -0.19 -0.19 -0.29 -0.16 -0.15 -0.24 49 1 -0.02 0.12 -0.03 0.03 -0.15 0.04 0.03 -0.17 0.04 50 1 0.07 -0.13 0.10 -0.13 0.22 -0.20 -0.07 0.17 -0.15 85 86 87 B B A Frequencies -- 1135.7097 1193.4812 1193.5412 Red. masses -- 3.3935 1.1016 1.0990 Frc consts -- 2.5789 0.9245 0.9224 IR Inten -- 26.6626 0.0012 0.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.03 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.03 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.04 -0.11 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.10 0.24 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 8 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.05 -0.14 -0.08 0.00 -0.00 -0.01 0.00 0.00 -0.00 8 6 0.00 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.04 0.03 0.06 -0.00 0.03 0.00 -0.00 0.03 -0.00 10 6 0.02 -0.02 -0.04 -0.02 -0.02 0.03 -0.02 -0.02 0.03 11 6 -0.00 0.04 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.02 12 6 0.00 0.03 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 13 1 -0.03 0.39 -0.03 0.00 0.12 -0.00 0.00 0.12 -0.00 14 1 -0.05 0.09 0.07 0.14 -0.16 -0.21 0.15 -0.17 -0.22 15 1 0.10 0.07 -0.16 -0.18 -0.18 0.29 -0.19 -0.19 0.30 16 1 -0.05 0.27 0.05 -0.01 0.29 -0.01 -0.01 0.30 -0.01 17 1 -0.05 -0.02 0.05 0.04 -0.04 -0.06 0.04 -0.05 -0.07 18 6 -0.02 0.01 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 -0.02 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 -0.01 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.02 0.00 0.01 22 6 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 23 6 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.13 -0.14 0.10 0.05 -0.03 0.04 0.05 -0.04 0.04 25 1 -0.01 -0.01 0.03 0.05 0.08 -0.18 0.05 0.07 -0.16 26 1 0.14 -0.02 -0.06 -0.24 0.04 0.09 -0.22 0.04 0.08 27 1 0.08 -0.08 0.11 0.12 -0.10 0.10 0.11 -0.09 0.09 28 1 -0.02 0.03 -0.07 0.02 0.02 -0.06 0.01 0.02 -0.05 29 6 -0.02 0.01 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.01 -0.02 32 6 0.02 0.00 0.02 -0.02 0.00 -0.01 0.02 -0.00 0.01 33 6 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.01 34 6 -0.02 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.02 0.03 0.07 0.02 0.02 0.06 -0.01 -0.02 -0.05 36 1 0.08 -0.08 -0.11 0.12 -0.10 -0.10 -0.11 0.09 0.09 37 1 0.14 -0.02 0.06 -0.24 0.04 -0.09 0.22 -0.04 0.08 38 1 -0.01 -0.01 -0.03 0.05 0.08 0.18 -0.05 -0.07 -0.16 39 1 0.13 -0.14 -0.10 0.05 -0.03 -0.04 -0.05 0.04 0.04 40 6 0.05 -0.14 0.08 0.00 -0.00 0.01 -0.00 -0.00 -0.00 41 6 0.00 -0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 -0.04 0.03 -0.06 -0.00 0.03 -0.00 0.00 -0.03 -0.00 43 6 0.02 -0.02 0.04 -0.02 -0.02 -0.03 0.02 0.02 0.03 44 6 -0.00 0.04 -0.01 0.01 -0.01 0.02 -0.01 0.02 -0.02 45 6 0.00 0.03 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 46 1 -0.03 0.39 0.03 0.00 0.12 0.00 -0.00 -0.12 -0.00 47 1 -0.05 0.09 -0.07 0.14 -0.16 0.21 -0.15 0.17 -0.22 48 1 0.10 0.07 0.16 -0.18 -0.18 -0.29 0.19 0.19 0.30 49 1 -0.05 0.27 -0.05 -0.01 0.29 0.01 0.01 -0.30 -0.01 50 1 -0.05 -0.02 -0.05 0.04 -0.04 0.06 -0.04 0.05 -0.07 88 89 90 B A B Frequencies -- 1194.0962 1194.2008 1211.8203 Red. masses -- 1.0978 1.0963 3.2012 Frc consts -- 0.9222 0.9212 2.7698 IR Inten -- 0.0114 0.0011 0.5197 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 0.09 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.08 -0.02 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.08 0.02 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.07 -0.09 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 0.00 6 8 -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 0.05 -0.12 -0.06 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 9 6 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.02 0.00 0.03 10 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 -0.02 -0.00 11 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.04 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 0.08 -0.00 0.00 0.07 -0.00 0.01 0.17 -0.01 14 1 0.10 -0.11 -0.14 0.09 -0.10 -0.13 -0.02 0.07 0.02 15 1 -0.12 -0.12 0.19 -0.11 -0.11 0.17 0.00 -0.02 0.00 16 1 -0.00 0.19 -0.01 -0.00 0.18 -0.01 -0.02 -0.05 0.03 17 1 0.03 -0.03 -0.04 0.03 -0.03 -0.04 -0.16 0.19 0.28 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.11 0.17 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 20 6 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.03 0.02 -0.05 21 6 0.03 -0.01 -0.01 0.04 -0.01 -0.01 0.01 -0.01 0.01 22 6 -0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.05 0.03 -0.02 23 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.02 24 1 -0.07 0.06 -0.06 -0.08 0.06 -0.06 -0.18 0.13 -0.12 25 1 -0.08 -0.11 0.26 -0.08 -0.11 0.28 -0.03 0.07 -0.10 26 1 0.36 -0.06 -0.14 0.38 -0.06 -0.14 0.03 -0.01 0.00 27 1 -0.19 0.15 -0.16 -0.19 0.15 -0.16 -0.02 0.06 -0.09 28 1 -0.02 -0.03 0.08 -0.03 -0.03 0.08 0.11 0.11 -0.33 29 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.11 -0.17 30 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 31 6 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.05 0.03 0.02 32 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 0.01 -0.01 -0.01 33 6 -0.02 0.01 0.02 0.02 -0.01 -0.01 0.03 0.02 0.05 34 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 35 1 -0.02 -0.03 -0.08 0.03 0.03 0.08 0.11 0.11 0.33 36 1 -0.19 0.15 0.16 0.19 -0.15 -0.16 -0.02 0.06 0.09 37 1 0.36 -0.06 0.14 -0.38 0.06 -0.14 0.03 -0.01 -0.00 38 1 -0.08 -0.11 -0.26 0.08 0.11 0.28 -0.03 0.07 0.10 39 1 -0.07 0.06 0.06 0.08 -0.06 -0.06 -0.18 0.13 0.12 40 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.12 0.06 41 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 42 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 -0.02 0.00 -0.03 43 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.02 0.00 44 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.04 0.01 45 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 46 1 0.00 0.08 0.00 -0.00 -0.07 -0.00 0.01 0.17 0.01 47 1 0.10 -0.11 0.14 -0.09 0.10 -0.13 -0.02 0.07 -0.02 48 1 -0.12 -0.12 -0.19 0.11 0.11 0.17 0.00 -0.02 -0.00 49 1 -0.00 0.19 0.01 0.00 -0.18 -0.01 -0.02 -0.05 -0.03 50 1 0.03 -0.03 0.04 -0.03 0.03 -0.04 -0.16 0.19 -0.28 91 92 93 B A A Frequencies -- 1216.0664 1216.6242 1220.4603 Red. masses -- 1.1575 1.1380 1.1420 Frc consts -- 1.0086 0.9925 1.0022 IR Inten -- 0.4072 3.2830 3.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 3 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.01 -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 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.03 9 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.04 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.02 12 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.04 0.00 13 1 -0.00 -0.05 0.00 -0.00 0.06 -0.00 -0.00 -0.35 0.01 14 1 -0.01 0.01 0.02 0.03 -0.03 -0.04 -0.16 0.17 0.23 15 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 16 1 0.00 0.04 -0.00 0.00 -0.07 0.00 -0.01 0.35 -0.01 17 1 0.03 -0.04 -0.05 -0.03 0.03 0.04 0.16 -0.19 -0.25 18 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 19 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.00 -0.00 0.01 20 6 0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 22 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 0.00 -0.01 23 6 -0.03 0.02 -0.02 0.03 -0.02 0.02 0.00 -0.00 0.00 24 1 -0.23 0.18 -0.19 0.23 -0.18 0.19 0.04 -0.03 0.03 25 1 -0.09 -0.13 0.31 0.08 0.12 -0.29 0.02 0.02 -0.06 26 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 27 1 0.24 -0.19 0.20 -0.23 0.18 -0.19 -0.04 0.03 -0.03 28 1 0.08 0.13 -0.30 -0.09 -0.13 0.32 -0.02 -0.02 0.05 29 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 30 6 -0.03 0.02 0.02 -0.03 0.02 0.02 -0.00 0.00 0.00 31 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 33 6 0.02 -0.02 -0.02 0.02 -0.02 -0.02 0.00 -0.00 -0.00 34 6 0.01 0.02 0.04 0.01 0.02 0.04 0.00 0.00 0.01 35 1 0.08 0.13 0.30 0.09 0.13 0.32 0.02 0.02 0.05 36 1 0.24 -0.19 -0.20 0.23 -0.18 -0.19 0.04 -0.03 -0.03 37 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 38 1 -0.09 -0.13 -0.31 -0.08 -0.12 -0.29 -0.02 -0.02 -0.06 39 1 -0.23 0.18 0.19 -0.23 0.18 0.19 -0.04 0.03 0.03 40 6 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 41 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.03 42 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 44 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.02 45 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.04 0.00 46 1 -0.00 -0.05 -0.00 0.00 -0.06 -0.00 0.00 0.35 0.01 47 1 -0.01 0.01 -0.02 -0.03 0.03 -0.04 0.16 -0.17 0.23 48 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 49 1 0.00 0.04 0.00 -0.00 0.07 0.00 0.01 -0.35 -0.01 50 1 0.03 -0.04 0.05 0.03 -0.03 0.04 -0.16 0.19 -0.25 94 95 96 B A A Frequencies -- 1220.6335 1260.0437 1318.6879 Red. masses -- 1.1972 4.7946 3.9824 Frc consts -- 1.0509 4.4851 4.0802 IR Inten -- 2.3675 0.1077 60.5555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.04 0.13 0.12 -0.05 0.13 -0.01 2 6 -0.01 0.01 -0.00 -0.10 0.22 -0.05 0.03 -0.11 -0.12 3 6 -0.01 0.01 0.00 0.10 -0.22 -0.05 -0.03 0.11 -0.12 4 6 -0.00 0.01 -0.01 0.04 -0.13 0.12 0.05 -0.13 -0.01 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.02 6 8 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.03 7 6 0.01 -0.01 -0.01 -0.08 0.17 0.09 -0.09 0.06 0.12 8 6 0.02 -0.03 -0.03 -0.00 0.02 0.01 0.01 0.01 -0.01 9 6 -0.01 0.04 0.00 0.03 -0.02 -0.05 0.02 0.03 -0.03 10 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 11 6 -0.02 0.02 0.02 -0.01 -0.06 0.01 0.02 -0.05 -0.02 12 6 0.00 -0.04 -0.00 -0.00 0.04 0.01 0.01 0.06 -0.01 13 1 0.00 -0.35 0.01 -0.01 -0.13 0.01 0.01 0.05 -0.01 14 1 -0.17 0.19 0.24 0.07 -0.15 -0.10 -0.01 -0.03 0.01 15 1 -0.01 -0.00 0.01 0.01 0.02 -0.02 0.01 0.01 -0.02 16 1 -0.01 0.37 -0.01 0.04 -0.18 -0.05 0.03 -0.23 -0.03 17 1 0.15 -0.17 -0.22 0.15 -0.17 -0.27 0.14 -0.15 -0.24 18 6 0.01 -0.01 0.02 -0.00 0.08 -0.12 -0.07 -0.06 0.16 19 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 0.00 20 6 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.06 -0.01 -0.02 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.01 22 6 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.02 0.03 -0.05 23 6 0.00 -0.00 0.01 -0.02 0.02 -0.02 0.06 -0.04 0.03 24 1 0.01 -0.01 0.01 0.02 0.01 0.00 0.04 -0.02 0.02 25 1 0.01 0.03 -0.06 0.00 -0.07 0.14 -0.03 0.02 -0.02 26 1 0.00 -0.00 -0.00 -0.04 0.01 0.01 0.02 -0.00 -0.01 27 1 -0.03 0.03 -0.04 0.07 -0.09 0.12 -0.14 0.15 -0.19 28 1 0.00 -0.00 -0.00 -0.07 -0.06 0.23 0.11 0.11 -0.32 29 6 0.01 -0.01 -0.02 0.00 -0.08 -0.12 0.07 0.06 0.16 30 6 0.00 -0.00 -0.01 0.02 -0.02 -0.02 -0.06 0.04 0.03 31 6 -0.01 0.01 0.01 -0.03 0.02 0.02 0.02 -0.03 -0.05 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.01 33 6 0.00 0.00 0.01 0.02 0.01 0.04 -0.06 0.01 -0.02 34 6 0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.02 0.00 0.00 35 1 0.00 -0.00 0.00 0.07 0.06 0.23 -0.11 -0.11 -0.32 36 1 -0.03 0.03 0.04 -0.07 0.09 0.12 0.14 -0.15 -0.19 37 1 0.00 -0.00 0.00 0.04 -0.01 0.01 -0.02 0.00 -0.01 38 1 0.01 0.03 0.06 -0.00 0.07 0.14 0.03 -0.02 -0.02 39 1 0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 0.02 0.02 40 6 0.01 -0.01 0.01 0.08 -0.17 0.09 0.09 -0.06 0.12 41 6 0.02 -0.03 0.03 0.00 -0.02 0.01 -0.01 -0.01 -0.01 42 6 -0.01 0.04 -0.00 -0.03 0.02 -0.05 -0.02 -0.03 -0.03 43 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.02 44 6 -0.02 0.02 -0.02 0.01 0.06 0.01 -0.02 0.05 -0.02 45 6 0.00 -0.04 0.00 0.00 -0.04 0.01 -0.01 -0.06 -0.01 46 1 0.00 -0.35 -0.01 0.01 0.13 0.01 -0.01 -0.05 -0.01 47 1 -0.17 0.19 -0.24 -0.07 0.15 -0.10 0.01 0.03 0.01 48 1 -0.01 -0.00 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 49 1 -0.01 0.37 0.01 -0.04 0.18 -0.05 -0.03 0.23 -0.03 50 1 0.15 -0.17 0.22 -0.15 0.17 -0.27 -0.14 0.15 -0.24 97 98 99 B A B Frequencies -- 1331.2740 1334.4325 1334.5848 Red. masses -- 3.7817 3.6990 3.8184 Frc consts -- 3.9489 3.8809 4.0070 IR Inten -- 0.9439 2.1907 5.1497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.03 -0.01 -0.01 -0.00 0.02 -0.00 0.02 2 6 -0.02 0.01 -0.00 0.03 -0.04 -0.03 -0.01 0.01 0.04 3 6 -0.02 0.01 0.00 -0.03 0.04 -0.03 -0.01 0.01 -0.04 4 6 -0.00 0.01 0.03 0.01 0.01 -0.00 0.02 -0.00 -0.02 5 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 6 8 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 7 6 0.01 -0.01 -0.02 -0.06 -0.07 0.11 -0.11 -0.10 0.19 8 6 -0.00 0.00 0.01 0.03 -0.02 -0.05 0.06 -0.03 -0.08 9 6 -0.00 -0.01 0.00 0.00 0.07 -0.01 0.01 0.13 -0.02 10 6 0.01 0.01 -0.01 -0.02 -0.02 0.04 -0.04 -0.04 0.07 11 6 -0.00 0.01 0.01 0.04 -0.03 -0.05 0.06 -0.06 -0.09 12 6 0.00 -0.01 0.00 0.01 0.06 -0.02 0.01 0.10 -0.03 13 1 -0.00 0.03 -0.00 0.01 0.22 -0.02 0.02 0.30 -0.03 14 1 0.00 0.00 -0.00 -0.08 0.10 0.11 -0.13 0.15 0.17 15 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.03 0.02 -0.04 16 1 -0.00 0.03 0.00 0.01 -0.16 0.00 0.02 -0.28 -0.00 17 1 -0.01 0.01 0.01 0.10 -0.09 -0.15 0.17 -0.15 -0.25 18 6 0.22 -0.05 -0.09 0.18 -0.05 -0.04 0.03 -0.02 0.02 19 6 -0.05 -0.03 0.09 -0.04 -0.02 0.08 -0.01 -0.00 0.01 20 6 -0.09 0.07 -0.06 -0.07 0.05 -0.06 0.00 0.01 -0.01 21 6 0.08 -0.01 -0.03 0.07 -0.01 -0.02 0.00 -0.00 -0.00 22 6 -0.05 -0.04 0.11 -0.04 -0.03 0.09 -0.01 0.00 0.00 23 6 -0.09 0.05 -0.04 -0.06 0.03 -0.02 0.00 -0.01 0.01 24 1 -0.23 0.16 -0.15 -0.21 0.15 -0.14 -0.07 0.05 -0.05 25 1 0.06 0.11 -0.27 0.05 0.10 -0.24 0.00 0.03 -0.06 26 1 -0.05 0.01 0.02 -0.03 0.00 0.01 0.01 -0.00 -0.00 27 1 0.18 -0.15 0.17 0.12 -0.10 0.10 0.00 0.00 -0.01 28 1 -0.11 -0.10 0.27 -0.08 -0.07 0.18 -0.00 -0.00 0.01 29 6 0.22 -0.05 0.09 -0.18 0.05 -0.04 0.03 -0.02 -0.02 30 6 -0.09 0.05 0.04 0.06 -0.03 -0.02 0.00 -0.01 -0.01 31 6 -0.05 -0.04 -0.11 0.04 0.03 0.09 -0.01 0.00 -0.00 32 6 0.08 -0.01 0.03 -0.07 0.01 -0.02 0.00 -0.00 0.00 33 6 -0.09 0.07 0.06 0.07 -0.05 -0.06 0.00 0.01 0.01 34 6 -0.05 -0.03 -0.09 0.04 0.02 0.08 -0.01 -0.00 -0.01 35 1 -0.11 -0.10 -0.27 0.08 0.07 0.18 -0.00 -0.00 -0.01 36 1 0.18 -0.15 -0.17 -0.12 0.10 0.10 0.00 0.00 0.01 37 1 -0.05 0.01 -0.02 0.03 -0.00 0.01 0.01 -0.00 0.00 38 1 0.06 0.11 0.27 -0.05 -0.10 -0.24 0.00 0.03 0.06 39 1 -0.23 0.16 0.15 0.21 -0.15 -0.14 -0.07 0.05 0.05 40 6 0.01 -0.01 0.02 0.06 0.07 0.11 -0.11 -0.10 -0.19 41 6 -0.00 0.00 -0.01 -0.03 0.02 -0.05 0.06 -0.03 0.08 42 6 -0.00 -0.01 -0.00 -0.00 -0.07 -0.01 0.01 0.13 0.02 43 6 0.01 0.01 0.01 0.02 0.02 0.04 -0.04 -0.04 -0.07 44 6 -0.00 0.01 -0.01 -0.04 0.03 -0.05 0.06 -0.06 0.09 45 6 0.00 -0.01 -0.00 -0.01 -0.06 -0.02 0.01 0.10 0.03 46 1 -0.00 0.03 0.00 -0.01 -0.22 -0.02 0.02 0.30 0.03 47 1 0.00 0.00 0.00 0.08 -0.10 0.11 -0.13 0.15 -0.17 48 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.03 0.02 0.04 49 1 -0.00 0.03 -0.00 -0.01 0.16 0.00 0.02 -0.28 0.00 50 1 -0.01 0.01 -0.01 -0.10 0.09 -0.15 0.17 -0.15 0.25 100 101 102 A B A Frequencies -- 1342.4894 1367.7838 1368.1056 Red. masses -- 6.0044 1.6222 1.6385 Frc consts -- 6.3759 1.7881 1.8069 IR Inten -- 31.1041 2.0401 2.4837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 0.03 -0.01 0.01 -0.01 -0.00 0.01 0.00 2 6 0.06 -0.12 -0.07 -0.00 -0.00 -0.01 0.02 -0.02 -0.01 3 6 -0.06 0.12 -0.07 -0.00 -0.00 0.01 -0.02 0.02 -0.01 4 6 0.04 -0.14 0.03 -0.01 0.01 0.01 0.00 -0.01 0.00 5 6 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.18 -0.12 0.01 -0.00 -0.01 0.00 0.01 -0.01 8 6 -0.07 0.06 0.11 0.00 -0.01 -0.01 -0.01 0.01 0.01 9 6 0.01 -0.13 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 10 6 0.05 0.05 -0.08 -0.00 -0.00 0.01 0.01 0.01 -0.01 11 6 -0.07 0.04 0.10 0.00 0.00 -0.00 -0.01 0.01 0.01 12 6 -0.01 -0.08 0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 13 1 -0.01 -0.25 0.02 -0.00 -0.05 0.00 0.00 0.03 -0.00 14 1 0.15 -0.20 -0.20 0.01 -0.01 -0.01 -0.00 0.00 0.00 15 1 -0.04 -0.04 0.06 0.01 0.02 -0.02 -0.02 -0.01 0.02 16 1 0.01 0.12 -0.02 -0.00 0.04 0.00 0.00 -0.01 -0.00 17 1 -0.05 0.01 0.03 -0.04 0.04 0.06 0.02 -0.02 -0.03 18 6 0.13 -0.08 0.03 0.01 0.00 -0.01 0.02 -0.01 0.01 19 6 -0.03 -0.03 0.10 0.01 0.04 -0.08 0.01 0.04 -0.08 20 6 -0.05 0.05 -0.07 0.01 -0.02 0.02 0.02 -0.01 0.02 21 6 0.07 -0.01 -0.03 -0.08 0.01 0.03 -0.08 0.01 0.03 22 6 -0.05 -0.02 0.07 0.00 0.01 -0.03 -0.01 0.02 -0.03 23 6 -0.04 0.03 -0.02 0.05 -0.05 0.06 0.06 -0.05 0.06 24 1 -0.09 0.06 -0.07 -0.27 0.20 -0.21 -0.29 0.21 -0.22 25 1 0.03 0.09 -0.20 0.04 0.07 -0.17 0.04 0.08 -0.20 26 1 -0.07 0.01 0.02 0.23 -0.04 -0.09 0.23 -0.04 -0.09 27 1 0.04 -0.02 0.00 0.12 -0.10 0.11 0.11 -0.09 0.10 28 1 0.01 0.01 -0.07 -0.12 -0.15 0.37 -0.11 -0.14 0.34 29 6 -0.13 0.08 0.03 0.01 0.00 0.01 -0.02 0.01 0.01 30 6 0.04 -0.03 -0.02 0.05 -0.05 -0.06 -0.06 0.05 0.06 31 6 0.05 0.02 0.07 0.00 0.01 0.03 0.01 -0.02 -0.03 32 6 -0.07 0.01 -0.03 -0.08 0.01 -0.03 0.08 -0.01 0.03 33 6 0.05 -0.05 -0.07 0.01 -0.02 -0.02 -0.02 0.01 0.02 34 6 0.03 0.03 0.10 0.01 0.04 0.08 -0.01 -0.04 -0.08 35 1 -0.01 -0.01 -0.07 -0.12 -0.15 -0.37 0.11 0.14 0.34 36 1 -0.04 0.02 0.00 0.12 -0.10 -0.11 -0.11 0.09 0.10 37 1 0.07 -0.01 0.02 0.23 -0.04 0.09 -0.23 0.04 -0.09 38 1 -0.03 -0.09 -0.20 0.04 0.07 0.17 -0.04 -0.08 -0.20 39 1 0.09 -0.06 -0.07 -0.27 0.20 0.21 0.29 -0.21 -0.22 40 6 -0.06 -0.18 -0.12 0.01 -0.00 0.01 -0.00 -0.01 -0.01 41 6 0.07 -0.06 0.11 0.00 -0.01 0.01 0.01 -0.01 0.01 42 6 -0.01 0.13 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 43 6 -0.05 -0.05 -0.08 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 44 6 0.07 -0.04 0.10 0.00 0.00 0.00 0.01 -0.01 0.01 45 6 0.01 0.08 0.02 -0.00 0.01 -0.00 -0.00 0.02 -0.00 46 1 0.01 0.25 0.02 -0.00 -0.05 -0.00 -0.00 -0.03 -0.00 47 1 -0.15 0.20 -0.20 0.01 -0.01 0.01 0.00 -0.00 0.00 48 1 0.04 0.04 0.06 0.01 0.02 0.02 0.02 0.01 0.02 49 1 -0.01 -0.12 -0.02 -0.00 0.04 -0.00 -0.00 0.01 -0.00 50 1 0.05 -0.01 0.03 -0.04 0.04 -0.06 -0.02 0.02 -0.03 103 104 105 B A B Frequencies -- 1369.6367 1372.6189 1381.1045 Red. masses -- 1.9972 1.5510 3.2588 Frc consts -- 2.2074 1.7217 3.6624 IR Inten -- 5.8374 0.2389 34.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 0.01 -0.03 -0.01 -0.06 0.18 -0.01 2 6 -0.02 0.03 0.05 -0.01 0.01 0.01 0.04 -0.09 -0.12 3 6 -0.02 0.03 -0.05 0.01 -0.01 0.01 0.04 -0.09 0.12 4 6 0.03 -0.06 -0.01 -0.01 0.03 -0.01 -0.06 0.18 0.01 5 6 -0.02 0.04 -0.00 -0.00 -0.00 -0.00 0.04 -0.10 -0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 7 6 -0.02 0.03 0.02 -0.00 -0.02 0.01 0.02 -0.11 -0.01 8 6 -0.05 0.07 0.07 -0.03 0.05 0.05 -0.00 0.01 0.00 9 6 0.01 -0.04 -0.01 0.00 -0.02 -0.00 -0.02 0.01 0.02 10 6 0.04 0.05 -0.07 0.04 0.04 -0.06 0.02 0.03 -0.03 11 6 -0.02 0.02 0.03 -0.01 0.02 0.01 0.01 0.03 -0.02 12 6 0.01 -0.08 -0.01 0.01 -0.09 -0.01 0.00 -0.08 -0.00 13 1 0.01 0.33 -0.02 0.01 0.42 -0.02 0.00 0.43 -0.02 14 1 -0.06 0.07 0.09 -0.10 0.13 0.15 -0.14 0.20 0.20 15 1 -0.12 -0.12 0.18 -0.12 -0.12 0.19 -0.09 -0.08 0.15 16 1 0.02 -0.20 -0.01 0.01 -0.18 0.01 -0.01 -0.07 0.03 17 1 0.21 -0.23 -0.33 0.18 -0.19 -0.28 0.07 -0.06 -0.09 18 6 0.01 -0.02 0.03 -0.01 0.01 -0.00 -0.02 0.05 -0.07 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.03 20 6 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.03 21 6 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.01 0.00 23 6 0.02 -0.02 0.02 -0.00 0.00 -0.01 -0.02 0.02 -0.02 24 1 -0.08 0.06 -0.06 0.04 -0.03 0.03 0.09 -0.07 0.08 25 1 0.01 0.03 -0.07 -0.01 -0.02 0.04 -0.00 -0.06 0.11 26 1 0.04 -0.01 -0.02 -0.03 0.00 0.01 -0.01 -0.00 0.01 27 1 -0.00 0.01 -0.02 -0.02 0.01 -0.01 0.04 -0.05 0.07 28 1 -0.00 -0.00 -0.00 0.01 0.02 -0.04 -0.03 -0.05 0.11 29 6 0.01 -0.02 -0.03 0.01 -0.01 -0.00 -0.02 0.05 0.07 30 6 0.02 -0.02 -0.02 0.00 -0.00 -0.01 -0.02 0.02 0.02 31 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.00 32 6 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 33 6 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.03 34 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.03 35 1 -0.00 -0.00 0.00 -0.01 -0.02 -0.04 -0.03 -0.05 -0.11 36 1 -0.00 0.01 0.02 0.02 -0.01 -0.01 0.04 -0.05 -0.07 37 1 0.04 -0.01 0.02 0.03 -0.00 0.01 -0.01 -0.00 -0.01 38 1 0.01 0.03 0.07 0.01 0.02 0.04 -0.00 -0.06 -0.11 39 1 -0.08 0.06 0.06 -0.04 0.03 0.03 0.09 -0.07 -0.08 40 6 -0.02 0.03 -0.02 0.00 0.02 0.01 0.02 -0.11 0.01 41 6 -0.05 0.07 -0.07 0.03 -0.05 0.05 -0.00 0.01 -0.00 42 6 0.01 -0.04 0.01 -0.00 0.02 -0.00 -0.02 0.01 -0.02 43 6 0.04 0.05 0.07 -0.04 -0.04 -0.06 0.02 0.03 0.03 44 6 -0.02 0.02 -0.03 0.01 -0.02 0.01 0.01 0.03 0.02 45 6 0.01 -0.08 0.01 -0.01 0.09 -0.01 0.00 -0.08 0.00 46 1 0.01 0.33 0.02 -0.01 -0.42 -0.02 0.00 0.43 0.02 47 1 -0.06 0.07 -0.09 0.10 -0.13 0.15 -0.14 0.20 -0.20 48 1 -0.12 -0.12 -0.18 0.12 0.12 0.19 -0.09 -0.08 -0.15 49 1 0.02 -0.20 0.01 -0.01 0.18 0.01 -0.01 -0.07 -0.03 50 1 0.21 -0.23 0.33 -0.18 0.19 -0.28 0.07 -0.06 0.09 106 107 108 B A B Frequencies -- 1487.2726 1487.9687 1490.9697 Red. masses -- 2.2091 2.2194 2.2515 Frc consts -- 2.8790 2.8952 2.9489 IR Inten -- 9.0307 0.9064 7.3017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 0.02 -0.01 0.00 -0.03 -0.01 2 6 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.01 -0.01 3 6 0.01 0.00 0.02 0.01 -0.00 0.02 -0.01 0.01 0.01 4 6 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.03 0.01 5 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 6 8 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 7 6 0.02 0.02 -0.02 0.03 0.03 -0.04 0.05 0.05 -0.08 8 6 -0.00 -0.02 0.01 -0.01 -0.04 0.01 -0.00 -0.07 0.01 9 6 -0.01 0.04 0.01 -0.01 0.06 0.02 -0.02 0.10 0.03 10 6 0.01 0.01 -0.02 0.02 0.01 -0.03 0.03 0.03 -0.05 11 6 0.01 -0.03 -0.01 0.02 -0.05 -0.02 0.03 -0.09 -0.04 12 6 -0.01 0.02 0.02 -0.02 0.03 0.03 -0.04 0.04 0.05 13 1 -0.01 -0.07 0.02 -0.02 -0.09 0.04 -0.04 -0.15 0.07 14 1 -0.05 0.02 0.07 -0.08 0.05 0.12 -0.15 0.09 0.21 15 1 -0.07 -0.07 0.11 -0.11 -0.12 0.18 -0.19 -0.20 0.30 16 1 -0.01 -0.14 0.02 -0.01 -0.21 0.03 -0.02 -0.32 0.05 17 1 -0.01 -0.02 0.02 -0.03 -0.02 0.05 -0.07 -0.01 0.11 18 6 -0.09 0.02 0.03 -0.08 0.02 0.03 0.04 -0.01 -0.02 19 6 0.05 -0.04 0.03 0.05 -0.03 0.02 -0.02 0.01 -0.01 20 6 -0.04 0.06 -0.08 -0.03 0.05 -0.07 0.01 -0.02 0.03 21 6 -0.06 0.01 0.03 -0.05 0.01 0.02 0.02 -0.00 -0.01 22 6 0.02 -0.05 0.09 0.02 -0.05 0.08 -0.01 0.02 -0.03 23 6 0.02 0.03 -0.07 0.01 0.02 -0.06 -0.01 -0.01 0.02 24 1 0.14 -0.06 0.02 0.13 -0.06 0.02 -0.05 0.02 -0.00 25 1 0.12 0.08 -0.24 0.11 0.07 -0.20 -0.05 -0.03 0.09 26 1 0.38 -0.06 -0.14 0.33 -0.06 -0.12 -0.14 0.02 0.05 27 1 0.25 -0.16 0.14 0.22 -0.14 0.13 -0.09 0.05 -0.04 28 1 0.10 0.01 -0.08 0.08 0.00 -0.06 -0.04 -0.01 0.04 29 6 -0.09 0.02 -0.03 0.08 -0.02 0.03 0.04 -0.01 0.02 30 6 0.02 0.03 0.07 -0.01 -0.02 -0.06 -0.01 -0.01 -0.02 31 6 0.02 -0.05 -0.09 -0.02 0.05 0.08 -0.01 0.02 0.03 32 6 -0.06 0.01 -0.03 0.05 -0.01 0.02 0.02 -0.00 0.01 33 6 -0.04 0.06 0.08 0.03 -0.05 -0.07 0.01 -0.02 -0.03 34 6 0.05 -0.04 -0.03 -0.05 0.03 0.02 -0.02 0.01 0.01 35 1 0.10 0.01 0.08 -0.08 -0.00 -0.06 -0.04 -0.01 -0.04 36 1 0.25 -0.16 -0.14 -0.22 0.14 0.13 -0.09 0.05 0.04 37 1 0.38 -0.06 0.14 -0.33 0.06 -0.12 -0.14 0.02 -0.05 38 1 0.12 0.08 0.24 -0.11 -0.07 -0.20 -0.05 -0.03 -0.09 39 1 0.14 -0.06 -0.02 -0.13 0.06 0.02 -0.05 0.02 0.00 40 6 0.02 0.02 0.02 -0.03 -0.03 -0.04 0.05 0.05 0.08 41 6 -0.00 -0.02 -0.01 0.01 0.04 0.01 -0.00 -0.07 -0.01 42 6 -0.01 0.04 -0.01 0.01 -0.06 0.02 -0.02 0.10 -0.03 43 6 0.01 0.01 0.02 -0.02 -0.01 -0.03 0.03 0.03 0.05 44 6 0.01 -0.03 0.01 -0.02 0.05 -0.02 0.03 -0.09 0.04 45 6 -0.01 0.02 -0.02 0.02 -0.03 0.03 -0.04 0.04 -0.05 46 1 -0.01 -0.07 -0.02 0.02 0.09 0.04 -0.04 -0.15 -0.07 47 1 -0.05 0.02 -0.07 0.08 -0.05 0.12 -0.15 0.09 -0.21 48 1 -0.07 -0.07 -0.11 0.11 0.12 0.18 -0.19 -0.20 -0.30 49 1 -0.01 -0.14 -0.02 0.01 0.21 0.03 -0.02 -0.32 -0.05 50 1 -0.01 -0.02 -0.02 0.03 0.02 0.05 -0.07 -0.01 -0.11 109 110 111 A A B Frequencies -- 1491.1668 1536.4574 1539.1128 Red. masses -- 2.2587 2.1670 2.1302 Frc consts -- 2.9591 3.0140 2.9731 IR Inten -- 2.4636 0.5790 20.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.01 -0.01 0.01 -0.05 0.00 0.00 0.03 2 6 0.02 -0.02 0.01 0.01 -0.03 0.03 -0.01 0.02 -0.02 3 6 -0.02 0.02 0.01 -0.01 0.03 0.03 -0.01 0.02 0.02 4 6 0.00 -0.03 0.01 0.01 -0.01 -0.05 0.00 0.00 -0.03 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 6 8 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 7 6 0.04 0.05 -0.07 0.01 -0.04 -0.00 0.01 -0.06 -0.01 8 6 -0.00 -0.06 0.01 -0.03 0.02 0.04 -0.03 0.02 0.05 9 6 -0.02 0.09 0.03 0.01 0.04 -0.02 0.01 0.06 -0.02 10 6 0.03 0.02 -0.04 0.01 -0.04 -0.01 0.01 -0.04 -0.01 11 6 0.03 -0.08 -0.04 -0.03 0.02 0.05 -0.04 0.02 0.05 12 6 -0.03 0.04 0.05 0.01 0.04 -0.02 0.01 0.05 -0.02 13 1 -0.04 -0.13 0.06 0.02 -0.16 -0.02 0.02 -0.20 -0.02 14 1 -0.13 0.08 0.19 0.09 -0.12 -0.13 0.11 -0.14 -0.15 15 1 -0.17 -0.17 0.26 0.03 -0.02 -0.05 0.03 -0.04 -0.04 16 1 -0.02 -0.28 0.05 0.02 -0.16 -0.02 0.02 -0.20 -0.02 17 1 -0.06 -0.01 0.10 0.09 -0.12 -0.14 0.11 -0.14 -0.16 18 6 0.06 -0.01 -0.02 0.02 -0.04 0.06 0.02 -0.04 0.05 19 6 -0.03 0.02 -0.02 0.04 0.02 -0.06 0.04 0.02 -0.06 20 6 0.02 -0.03 0.05 -0.07 0.03 -0.02 -0.06 0.03 -0.02 21 6 0.04 -0.01 -0.01 0.02 -0.03 0.05 0.02 -0.03 0.04 22 6 -0.01 0.03 -0.05 0.04 0.02 -0.07 0.04 0.02 -0.07 23 6 -0.02 -0.01 0.04 -0.06 0.03 -0.01 -0.06 0.03 -0.01 24 1 -0.08 0.03 -0.00 0.15 -0.14 0.17 0.13 -0.12 0.15 25 1 -0.08 -0.05 0.15 -0.05 -0.11 0.26 -0.05 -0.10 0.23 26 1 -0.23 0.04 0.09 -0.00 -0.03 0.06 -0.01 -0.03 0.06 27 1 -0.14 0.09 -0.07 0.14 -0.14 0.16 0.13 -0.12 0.15 28 1 -0.07 -0.01 0.07 -0.05 -0.12 0.26 -0.05 -0.11 0.24 29 6 -0.06 0.01 -0.02 -0.02 0.04 0.06 0.02 -0.04 -0.05 30 6 0.02 0.01 0.04 0.06 -0.03 -0.01 -0.06 0.03 0.01 31 6 0.01 -0.03 -0.05 -0.04 -0.02 -0.07 0.04 0.02 0.07 32 6 -0.04 0.01 -0.01 -0.02 0.03 0.05 0.02 -0.03 -0.04 33 6 -0.02 0.03 0.05 0.07 -0.03 -0.02 -0.06 0.03 0.02 34 6 0.03 -0.02 -0.02 -0.04 -0.02 -0.06 0.04 0.02 0.06 35 1 0.07 0.01 0.07 0.05 0.12 0.26 -0.05 -0.11 -0.24 36 1 0.14 -0.09 -0.07 -0.14 0.14 0.16 0.13 -0.12 -0.15 37 1 0.23 -0.04 0.09 0.00 0.03 0.06 -0.01 -0.03 -0.06 38 1 0.08 0.05 0.15 0.05 0.11 0.26 -0.05 -0.10 -0.23 39 1 0.08 -0.03 -0.00 -0.15 0.14 0.17 0.13 -0.12 -0.15 40 6 -0.04 -0.05 -0.07 -0.01 0.04 -0.00 0.01 -0.06 0.01 41 6 0.00 0.06 0.01 0.03 -0.02 0.04 -0.03 0.02 -0.05 42 6 0.02 -0.09 0.03 -0.01 -0.04 -0.02 0.01 0.06 0.02 43 6 -0.03 -0.02 -0.04 -0.01 0.04 -0.01 0.01 -0.04 0.01 44 6 -0.03 0.08 -0.04 0.03 -0.02 0.05 -0.04 0.02 -0.05 45 6 0.03 -0.04 0.05 -0.01 -0.04 -0.02 0.01 0.05 0.02 46 1 0.04 0.13 0.06 -0.02 0.16 -0.02 0.02 -0.20 0.02 47 1 0.13 -0.08 0.19 -0.09 0.12 -0.13 0.11 -0.14 0.15 48 1 0.17 0.17 0.26 -0.03 0.02 -0.05 0.03 -0.04 0.04 49 1 0.02 0.28 0.05 -0.02 0.16 -0.02 0.02 -0.20 0.02 50 1 0.06 0.01 0.10 -0.09 0.12 -0.14 0.11 -0.14 0.16 112 113 114 A B A Frequencies -- 1544.4008 1547.0653 1622.3256 Red. masses -- 2.2182 2.3083 6.6080 Frc consts -- 3.1173 3.2551 10.2470 IR Inten -- 2.6087 9.3707 0.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.03 0.01 -0.05 0.15 -0.23 2 6 -0.00 0.01 0.03 -0.01 0.02 0.04 0.01 -0.03 0.23 3 6 0.00 -0.01 0.03 -0.01 0.02 -0.04 -0.01 0.03 0.23 4 6 -0.01 0.02 -0.01 0.01 -0.03 -0.01 0.05 -0.15 -0.23 5 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 6 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 7 6 0.02 -0.08 -0.03 -0.02 0.08 0.03 0.02 0.11 -0.03 8 6 -0.04 0.02 0.06 0.04 -0.01 -0.05 -0.05 0.03 0.07 9 6 0.01 0.08 -0.02 -0.01 -0.08 0.02 0.04 0.03 -0.07 10 6 0.02 -0.05 -0.02 -0.01 0.05 0.02 -0.09 -0.07 0.14 11 6 -0.05 0.03 0.07 0.04 -0.03 -0.06 0.07 0.01 -0.10 12 6 0.02 0.06 -0.03 -0.02 -0.06 0.03 -0.03 -0.08 0.04 13 1 0.02 -0.26 -0.02 -0.02 0.24 0.02 -0.02 0.21 0.04 14 1 0.13 -0.17 -0.18 -0.12 0.15 0.17 -0.03 0.13 0.04 15 1 0.03 -0.06 -0.04 -0.02 0.05 0.03 0.13 0.15 -0.20 16 1 0.02 -0.26 -0.01 -0.02 0.24 0.01 0.05 -0.00 -0.07 17 1 0.13 -0.18 -0.19 -0.12 0.16 0.17 0.05 -0.09 -0.08 18 6 -0.02 0.03 -0.05 0.02 -0.04 0.06 -0.07 0.03 -0.03 19 6 -0.03 -0.01 0.04 0.03 0.01 -0.04 0.02 0.02 -0.06 20 6 0.05 -0.03 0.02 -0.06 0.03 -0.03 -0.03 -0.01 0.04 21 6 -0.01 0.02 -0.03 0.01 -0.02 0.04 0.10 -0.00 -0.06 22 6 -0.03 -0.02 0.05 0.03 0.02 -0.06 -0.06 -0.02 0.08 23 6 0.04 -0.02 0.01 -0.05 0.02 -0.01 0.05 -0.01 -0.01 24 1 -0.10 0.09 -0.11 0.12 -0.11 0.14 -0.05 0.05 -0.09 25 1 0.03 0.07 -0.16 -0.04 -0.09 0.20 -0.01 0.06 -0.11 26 1 -0.02 0.03 -0.04 0.02 -0.03 0.05 -0.17 0.04 0.03 27 1 -0.11 0.10 -0.11 0.13 -0.12 0.13 -0.07 0.02 0.02 28 1 0.03 0.08 -0.16 -0.03 -0.09 0.19 -0.02 -0.03 0.08 29 6 0.02 -0.03 -0.05 0.02 -0.04 -0.06 0.07 -0.03 -0.03 30 6 -0.04 0.02 0.01 -0.05 0.02 0.01 -0.05 0.01 -0.01 31 6 0.03 0.02 0.05 0.03 0.02 0.06 0.06 0.02 0.08 32 6 0.01 -0.02 -0.03 0.01 -0.02 -0.04 -0.10 0.00 -0.06 33 6 -0.05 0.03 0.02 -0.06 0.03 0.03 0.03 0.01 0.04 34 6 0.03 0.01 0.04 0.03 0.01 0.04 -0.02 -0.02 -0.06 35 1 -0.03 -0.08 -0.16 -0.03 -0.09 -0.19 0.02 0.03 0.08 36 1 0.11 -0.10 -0.11 0.13 -0.12 -0.13 0.07 -0.02 0.02 37 1 0.02 -0.03 -0.04 0.02 -0.03 -0.05 0.17 -0.04 0.03 38 1 -0.03 -0.07 -0.16 -0.04 -0.09 -0.20 0.01 -0.06 -0.11 39 1 0.10 -0.09 -0.11 0.12 -0.11 -0.14 0.05 -0.05 -0.09 40 6 -0.02 0.08 -0.03 -0.02 0.08 -0.03 -0.02 -0.11 -0.03 41 6 0.04 -0.02 0.06 0.04 -0.01 0.05 0.05 -0.03 0.07 42 6 -0.01 -0.08 -0.02 -0.01 -0.08 -0.02 -0.04 -0.03 -0.07 43 6 -0.02 0.05 -0.02 -0.01 0.05 -0.02 0.09 0.07 0.14 44 6 0.05 -0.03 0.07 0.04 -0.03 0.06 -0.07 -0.01 -0.10 45 6 -0.02 -0.06 -0.03 -0.02 -0.06 -0.03 0.03 0.08 0.04 46 1 -0.02 0.26 -0.02 -0.02 0.24 -0.02 0.02 -0.21 0.04 47 1 -0.13 0.17 -0.18 -0.12 0.15 -0.17 0.03 -0.13 0.04 48 1 -0.03 0.06 -0.04 -0.02 0.05 -0.03 -0.13 -0.15 -0.20 49 1 -0.02 0.26 -0.01 -0.02 0.24 -0.01 -0.05 0.00 -0.07 50 1 -0.13 0.18 -0.19 -0.12 0.16 -0.17 -0.05 0.09 -0.08 115 116 117 B B A Frequencies -- 1627.6728 1630.2722 1630.7947 Red. masses -- 5.1287 5.1357 5.1595 Frc consts -- 8.0056 8.0422 8.0845 IR Inten -- 0.1274 3.4466 2.4640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.06 0.00 0.01 0.02 -0.00 -0.00 -0.02 2 6 0.00 0.01 -0.07 0.01 -0.01 -0.01 -0.01 0.01 0.01 3 6 0.00 0.01 0.07 0.01 -0.01 0.01 0.01 -0.01 0.01 4 6 0.01 -0.04 -0.06 0.00 0.01 -0.02 0.00 0.00 -0.02 5 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.07 -0.07 -0.06 -0.06 0.10 -0.05 -0.04 0.08 8 6 -0.05 0.02 0.08 0.06 -0.01 -0.09 0.05 -0.01 -0.07 9 6 0.04 0.05 -0.07 -0.04 -0.07 0.07 -0.03 -0.06 0.05 10 6 -0.09 -0.08 0.14 0.09 0.09 -0.14 0.07 0.07 -0.11 11 6 0.06 0.01 -0.09 -0.06 -0.02 0.09 -0.05 -0.02 0.07 12 6 -0.03 -0.07 0.04 0.03 0.08 -0.05 0.02 0.07 -0.03 13 1 -0.03 0.15 0.04 0.03 -0.15 -0.04 0.02 -0.11 -0.03 14 1 -0.03 0.12 0.03 0.02 -0.12 -0.02 0.01 -0.09 -0.01 15 1 0.12 0.14 -0.19 -0.13 -0.14 0.21 -0.10 -0.10 0.16 16 1 0.05 -0.04 -0.07 -0.05 0.09 0.07 -0.04 0.07 0.06 17 1 0.06 -0.11 -0.09 -0.06 0.14 0.10 -0.05 0.10 0.07 18 6 -0.11 0.02 0.03 -0.11 0.02 0.04 -0.13 0.03 0.05 19 6 0.06 0.02 -0.08 0.06 0.01 -0.08 0.08 0.02 -0.09 20 6 -0.10 0.02 0.02 -0.10 0.03 0.01 -0.12 0.03 0.02 21 6 0.17 -0.03 -0.07 0.17 -0.03 -0.06 0.20 -0.03 -0.08 22 6 -0.09 -0.00 0.07 -0.08 0.00 0.06 -0.10 0.00 0.07 23 6 0.09 -0.04 0.01 0.09 -0.04 0.01 0.11 -0.05 0.01 24 1 -0.07 0.08 -0.12 -0.06 0.08 -0.11 -0.07 0.09 -0.14 25 1 -0.06 0.07 -0.09 -0.06 0.06 -0.08 -0.07 0.07 -0.09 26 1 -0.27 0.05 0.09 -0.25 0.04 0.09 -0.30 0.05 0.11 27 1 -0.02 -0.04 0.10 -0.01 -0.05 0.10 -0.01 -0.06 0.13 28 1 -0.00 -0.08 0.15 0.01 -0.07 0.15 0.01 -0.09 0.17 29 6 -0.11 0.02 -0.03 -0.11 0.02 -0.04 0.13 -0.03 0.05 30 6 0.09 -0.04 -0.01 0.09 -0.04 -0.01 -0.11 0.05 0.01 31 6 -0.09 -0.00 -0.07 -0.08 0.00 -0.06 0.10 -0.00 0.07 32 6 0.17 -0.03 0.07 0.17 -0.03 0.06 -0.20 0.03 -0.08 33 6 -0.10 0.02 -0.02 -0.10 0.03 -0.01 0.12 -0.03 0.02 34 6 0.06 0.02 0.08 0.06 0.01 0.08 -0.08 -0.02 -0.09 35 1 -0.00 -0.08 -0.15 0.01 -0.07 -0.15 -0.01 0.09 0.17 36 1 -0.02 -0.04 -0.10 -0.01 -0.05 -0.10 0.01 0.06 0.13 37 1 -0.27 0.05 -0.09 -0.25 0.04 -0.09 0.30 -0.05 0.11 38 1 -0.06 0.07 0.09 -0.06 0.06 0.08 0.07 -0.07 -0.09 39 1 -0.07 0.08 0.12 -0.06 0.08 0.11 0.07 -0.09 -0.14 40 6 0.05 0.07 0.07 -0.06 -0.06 -0.10 0.05 0.04 0.08 41 6 -0.05 0.02 -0.08 0.06 -0.01 0.09 -0.05 0.01 -0.07 42 6 0.04 0.05 0.07 -0.04 -0.07 -0.07 0.03 0.06 0.05 43 6 -0.09 -0.08 -0.14 0.09 0.09 0.14 -0.07 -0.07 -0.11 44 6 0.06 0.01 0.09 -0.06 -0.02 -0.09 0.05 0.02 0.07 45 6 -0.03 -0.07 -0.04 0.03 0.08 0.05 -0.02 -0.07 -0.03 46 1 -0.03 0.15 -0.04 0.03 -0.15 0.04 -0.02 0.11 -0.03 47 1 -0.03 0.12 -0.03 0.02 -0.12 0.02 -0.01 0.09 -0.01 48 1 0.12 0.14 0.19 -0.13 -0.14 -0.21 0.10 0.10 0.16 49 1 0.05 -0.04 0.07 -0.05 0.09 -0.07 0.04 -0.07 0.06 50 1 0.06 -0.11 0.09 -0.06 0.14 -0.10 0.05 -0.10 0.07 118 119 120 A B A Frequencies -- 1636.5322 1656.9593 1658.3178 Red. masses -- 6.9926 5.4161 5.5127 Frc consts -- 11.0341 8.7611 8.9321 IR Inten -- 1.7643 0.1973 0.4944 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.22 -0.00 0.00 -0.02 -0.01 0.03 -0.04 2 6 -0.02 0.03 -0.21 0.01 -0.01 0.01 -0.00 0.01 0.06 3 6 0.02 -0.03 -0.21 0.01 -0.01 -0.01 0.00 -0.01 0.06 4 6 -0.05 0.12 0.22 -0.00 0.00 0.02 0.01 -0.03 -0.04 5 6 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 6 8 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.08 0.00 -0.14 -0.02 0.08 0.02 -0.01 0.04 0.02 8 6 -0.06 0.00 0.09 0.05 -0.11 -0.07 0.02 -0.04 -0.03 9 6 0.04 0.09 -0.06 -0.02 0.14 0.02 -0.01 0.05 0.01 10 6 -0.08 -0.09 0.13 0.01 -0.07 -0.02 0.01 -0.02 -0.01 11 6 0.05 0.02 -0.08 -0.05 0.10 0.07 -0.02 0.04 0.03 12 6 -0.03 -0.07 0.05 0.02 -0.14 -0.02 0.01 -0.05 -0.01 13 1 -0.04 0.08 0.03 0.02 0.19 -0.04 0.01 0.08 -0.02 14 1 -0.01 0.10 0.01 0.10 -0.05 -0.14 0.04 -0.02 -0.05 15 1 0.12 0.11 -0.19 0.03 -0.06 -0.05 0.01 -0.02 -0.01 16 1 0.05 -0.12 -0.06 -0.01 -0.18 0.03 -0.01 -0.06 0.01 17 1 0.07 -0.15 -0.10 -0.10 0.05 0.14 -0.04 0.03 0.06 18 6 -0.08 -0.00 0.07 -0.03 0.05 -0.07 -0.03 0.07 -0.12 19 6 0.06 -0.01 -0.03 0.00 -0.07 0.13 -0.00 -0.09 0.18 20 6 -0.10 0.05 -0.03 -0.08 0.08 -0.11 -0.09 0.10 -0.13 21 6 0.13 -0.03 -0.02 0.03 -0.04 0.06 0.02 -0.05 0.08 22 6 -0.06 0.02 0.00 -0.00 0.07 -0.13 0.00 0.09 -0.17 23 6 0.07 -0.04 0.03 0.08 -0.08 0.11 0.09 -0.10 0.14 24 1 -0.05 0.06 -0.07 -0.16 0.10 -0.08 -0.22 0.12 -0.10 25 1 -0.06 0.02 0.00 -0.09 -0.05 0.15 -0.11 -0.07 0.21 26 1 -0.16 0.01 0.09 0.00 -0.04 0.08 0.02 -0.06 0.09 27 1 0.06 -0.08 0.11 0.15 -0.09 0.08 0.19 -0.11 0.09 28 1 0.03 -0.06 0.09 0.10 0.05 -0.16 0.12 0.08 -0.23 29 6 0.08 0.00 0.07 -0.03 0.05 0.07 0.03 -0.07 -0.12 30 6 -0.07 0.04 0.03 0.08 -0.08 -0.11 -0.09 0.10 0.14 31 6 0.06 -0.02 0.00 -0.00 0.07 0.13 -0.00 -0.09 -0.17 32 6 -0.13 0.03 -0.02 0.03 -0.04 -0.06 -0.02 0.05 0.08 33 6 0.10 -0.05 -0.03 -0.08 0.08 0.11 0.09 -0.10 -0.13 34 6 -0.06 0.01 -0.03 0.00 -0.07 -0.13 0.00 0.09 0.18 35 1 -0.03 0.06 0.09 0.10 0.05 0.16 -0.12 -0.08 -0.23 36 1 -0.06 0.08 0.11 0.15 -0.09 -0.08 -0.19 0.11 0.09 37 1 0.16 -0.01 0.09 0.00 -0.04 -0.08 -0.02 0.06 0.09 38 1 0.06 -0.02 0.00 -0.09 -0.05 -0.15 0.11 0.07 0.21 39 1 0.05 -0.06 -0.07 -0.16 0.10 0.08 0.22 -0.12 -0.10 40 6 -0.08 -0.00 -0.14 -0.02 0.08 -0.02 0.01 -0.04 0.02 41 6 0.06 -0.00 0.09 0.05 -0.11 0.07 -0.02 0.04 -0.03 42 6 -0.04 -0.09 -0.06 -0.02 0.14 -0.02 0.01 -0.05 0.01 43 6 0.08 0.09 0.13 0.01 -0.07 0.02 -0.01 0.02 -0.01 44 6 -0.05 -0.02 -0.08 -0.05 0.10 -0.07 0.02 -0.04 0.03 45 6 0.03 0.07 0.05 0.02 -0.14 0.02 -0.01 0.05 -0.01 46 1 0.04 -0.08 0.03 0.02 0.19 0.04 -0.01 -0.08 -0.02 47 1 0.01 -0.10 0.01 0.10 -0.05 0.14 -0.04 0.02 -0.05 48 1 -0.12 -0.11 -0.19 0.03 -0.06 0.05 -0.01 0.02 -0.01 49 1 -0.05 0.12 -0.06 -0.01 -0.18 -0.03 0.01 0.06 0.01 50 1 -0.07 0.15 -0.10 -0.10 0.05 -0.14 0.04 -0.03 0.06 121 122 123 A B B Frequencies -- 1658.8638 1660.1636 1677.8085 Red. masses -- 5.4214 5.4659 11.2418 Frc consts -- 8.7898 8.8759 18.6453 IR Inten -- 0.0334 2.6546 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 0.02 -0.01 -0.07 0.19 -0.38 2 6 0.01 -0.01 0.03 0.01 -0.01 -0.02 0.03 -0.08 0.46 3 6 -0.01 0.01 0.03 0.01 -0.01 0.02 0.03 -0.08 -0.46 4 6 -0.00 0.01 -0.02 -0.01 0.02 0.01 -0.07 0.19 0.38 5 6 0.00 -0.00 0.02 0.00 0.00 0.00 0.04 -0.08 -0.00 6 8 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.02 0.00 7 6 0.03 -0.12 -0.04 0.03 -0.10 -0.04 0.06 -0.06 -0.10 8 6 -0.08 0.15 0.10 -0.06 0.11 0.08 -0.02 -0.01 0.03 9 6 0.03 -0.20 -0.03 0.02 -0.15 -0.02 0.01 0.04 -0.01 10 6 -0.02 0.09 0.03 -0.02 0.07 0.02 -0.02 -0.03 0.03 11 6 0.08 -0.15 -0.10 0.06 -0.11 -0.08 0.01 0.01 -0.02 12 6 -0.03 0.20 0.04 -0.02 0.15 0.03 -0.01 -0.00 0.02 13 1 -0.03 -0.26 0.05 -0.03 -0.20 0.04 -0.03 -0.04 0.01 14 1 -0.13 0.07 0.19 -0.10 0.05 0.14 -0.01 0.02 0.00 15 1 -0.04 0.09 0.05 -0.03 0.07 0.04 0.02 0.01 -0.04 16 1 0.02 0.24 -0.05 0.02 0.18 -0.04 0.01 -0.06 -0.01 17 1 0.14 -0.08 -0.21 0.11 -0.07 -0.16 0.02 -0.07 -0.03 18 6 -0.00 0.02 -0.04 -0.02 0.05 -0.08 -0.06 -0.01 0.13 19 6 -0.00 -0.03 0.05 -0.00 -0.07 0.13 0.04 0.00 -0.04 20 6 -0.02 0.03 -0.04 -0.06 0.07 -0.10 -0.04 0.02 -0.01 21 6 0.00 -0.01 0.02 0.02 -0.03 0.06 0.06 -0.01 -0.02 22 6 0.00 0.02 -0.05 0.00 0.06 -0.12 -0.03 -0.00 0.03 23 6 0.02 -0.03 0.04 0.07 -0.08 0.10 0.03 -0.01 -0.02 24 1 -0.06 0.03 -0.02 -0.15 0.09 -0.07 0.04 0.02 -0.00 25 1 -0.03 -0.02 0.06 -0.08 -0.05 0.14 -0.01 0.03 -0.04 26 1 0.01 -0.02 0.02 0.01 -0.04 0.06 -0.06 0.01 0.03 27 1 0.05 -0.03 0.02 0.13 -0.08 0.06 0.02 -0.03 0.05 28 1 0.03 0.02 -0.07 0.09 0.06 -0.17 0.02 -0.03 0.07 29 6 0.00 -0.02 -0.04 -0.02 0.05 0.08 -0.06 -0.01 -0.13 30 6 -0.02 0.03 0.04 0.07 -0.08 -0.10 0.03 -0.01 0.02 31 6 -0.00 -0.02 -0.05 0.00 0.06 0.12 -0.03 -0.00 -0.03 32 6 -0.00 0.01 0.02 0.02 -0.03 -0.06 0.06 -0.01 0.02 33 6 0.02 -0.03 -0.04 -0.06 0.07 0.10 -0.04 0.02 0.01 34 6 0.00 0.03 0.05 -0.00 -0.07 -0.13 0.04 0.00 0.04 35 1 -0.03 -0.02 -0.07 0.09 0.06 0.17 0.02 -0.03 -0.07 36 1 -0.05 0.03 0.02 0.13 -0.08 -0.06 0.02 -0.03 -0.05 37 1 -0.01 0.02 0.02 0.01 -0.04 -0.06 -0.06 0.01 -0.03 38 1 0.03 0.02 0.06 -0.08 -0.05 -0.14 -0.01 0.03 0.04 39 1 0.06 -0.03 -0.02 -0.15 0.09 0.07 0.04 0.02 0.00 40 6 -0.03 0.12 -0.04 0.03 -0.10 0.04 0.06 -0.06 0.10 41 6 0.08 -0.15 0.10 -0.06 0.11 -0.08 -0.02 -0.01 -0.03 42 6 -0.03 0.20 -0.03 0.02 -0.15 0.02 0.01 0.04 0.01 43 6 0.02 -0.09 0.03 -0.02 0.07 -0.02 -0.02 -0.03 -0.03 44 6 -0.08 0.15 -0.10 0.06 -0.11 0.08 0.01 0.01 0.02 45 6 0.03 -0.20 0.04 -0.02 0.15 -0.03 -0.01 -0.00 -0.02 46 1 0.03 0.26 0.05 -0.03 -0.20 -0.04 -0.03 -0.04 -0.01 47 1 0.13 -0.07 0.19 -0.10 0.05 -0.14 -0.01 0.02 -0.00 48 1 0.04 -0.09 0.05 -0.03 0.07 -0.04 0.02 0.01 0.04 49 1 -0.02 -0.24 -0.05 0.02 0.18 0.04 0.01 -0.06 0.01 50 1 -0.14 0.08 -0.21 0.11 -0.07 0.16 0.02 -0.07 0.03 124 125 126 A B A Frequencies -- 1795.3129 3180.6622 3180.6925 Red. masses -- 13.0585 1.0851 1.0851 Frc consts -- 24.7984 6.4679 6.4681 IR Inten -- 202.0941 1.0157 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.01 -0.02 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 0.02 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.83 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 8 -0.00 0.00 -0.54 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.02 0.00 0.02 -0.02 0.00 0.02 10 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.01 11 6 -0.01 0.01 0.01 0.01 0.03 -0.02 0.01 0.03 -0.02 12 6 0.00 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 13 1 0.01 0.03 -0.01 0.06 -0.00 -0.09 0.06 -0.00 -0.09 14 1 0.01 -0.01 -0.01 -0.11 -0.35 0.19 -0.11 -0.35 0.19 15 1 0.01 -0.00 -0.01 -0.13 0.40 0.17 -0.13 0.40 0.17 16 1 0.00 -0.01 -0.00 0.18 -0.01 -0.28 0.18 -0.01 -0.28 17 1 0.04 -0.02 -0.01 -0.01 -0.05 0.03 -0.01 -0.05 0.03 18 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 -0.00 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 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 0.01 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 -0.01 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 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -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 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 35 1 0.00 0.00 0.01 -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 0.01 -0.00 -0.00 39 1 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.02 -0.00 0.02 43 6 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.01 0.03 -0.01 44 6 0.01 -0.01 0.01 0.01 0.03 0.02 -0.01 -0.03 -0.02 45 6 -0.00 0.02 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 46 1 -0.01 -0.03 -0.01 0.06 -0.00 0.09 -0.06 0.00 -0.09 47 1 -0.01 0.01 -0.01 -0.11 -0.35 -0.19 0.11 0.35 0.19 48 1 -0.01 0.00 -0.01 -0.13 0.40 -0.17 0.13 -0.40 0.17 49 1 -0.00 0.01 -0.00 0.18 -0.01 0.28 -0.18 0.01 -0.28 50 1 -0.04 0.02 -0.01 -0.01 -0.05 -0.03 0.01 0.05 0.03 127 128 129 B A B Frequencies -- 3183.6383 3183.7116 3190.9577 Red. masses -- 1.0851 1.0851 1.0896 Frc consts -- 6.4796 6.4800 6.5369 IR Inten -- 0.1664 0.4279 17.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 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 8 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 0.02 -0.00 -0.04 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.02 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 13 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.00 -0.12 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.39 0.21 15 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.07 -0.03 16 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.27 0.01 0.41 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.07 -0.04 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.00 0.02 -0.02 -0.00 0.02 0.00 0.00 -0.00 21 6 -0.01 0.02 -0.03 -0.01 0.02 -0.03 0.00 -0.00 0.00 22 6 0.03 -0.01 0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 23 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 24 1 0.09 0.01 -0.09 0.09 0.01 -0.09 0.00 0.00 -0.00 25 1 -0.33 0.14 -0.04 -0.33 0.14 -0.04 -0.01 0.00 -0.00 26 1 0.10 -0.23 0.37 0.10 -0.23 0.37 -0.00 0.00 -0.00 27 1 0.25 0.05 -0.26 0.25 0.04 -0.26 -0.01 -0.00 0.01 28 1 -0.12 0.05 -0.01 -0.11 0.05 -0.01 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 31 6 0.03 -0.01 -0.00 -0.03 0.01 0.00 0.00 -0.00 -0.00 32 6 -0.01 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.00 -0.00 33 6 -0.02 -0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 34 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 35 1 -0.12 0.05 0.01 0.11 -0.05 -0.01 0.00 -0.00 -0.00 36 1 0.25 0.05 0.26 -0.25 -0.04 -0.26 -0.01 -0.00 -0.01 37 1 0.10 -0.23 -0.37 -0.10 0.23 0.37 -0.00 0.00 0.00 38 1 -0.33 0.14 0.04 0.33 -0.14 -0.04 -0.01 0.00 0.00 39 1 0.09 0.01 0.09 -0.09 -0.01 -0.09 0.00 0.00 0.00 40 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.04 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.02 45 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 46 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.08 -0.00 0.12 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.13 -0.39 -0.21 48 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.02 -0.07 0.03 49 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.27 0.01 -0.41 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.07 0.04 130 131 132 A B A Frequencies -- 3190.9690 3192.9924 3193.0638 Red. masses -- 1.0896 1.0885 1.0885 Frc consts -- 6.5369 6.5386 6.5388 IR Inten -- 15.2502 12.0415 1.1143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -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 8 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 0.02 -0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.08 -0.00 -0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.13 -0.39 0.21 -0.00 -0.01 0.00 -0.00 -0.01 0.00 15 1 0.02 -0.07 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.27 0.01 0.41 -0.01 0.00 0.01 -0.01 0.00 0.01 17 1 0.02 0.07 -0.04 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 0.02 -0.01 0.00 0.02 -0.01 0.00 20 6 0.00 0.00 -0.00 -0.03 -0.00 0.03 -0.03 -0.00 0.03 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 -0.04 0.01 -0.00 -0.04 0.01 -0.00 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 24 1 0.00 0.00 -0.00 -0.15 -0.03 0.16 -0.15 -0.03 0.15 25 1 -0.01 0.00 -0.00 0.41 -0.17 0.05 0.41 -0.17 0.05 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.01 -0.00 0.01 0.31 0.05 -0.32 0.31 0.05 -0.32 28 1 0.00 -0.00 0.00 -0.19 0.08 -0.02 -0.20 0.08 -0.02 29 6 -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 0.01 0.00 0.01 -0.01 -0.00 -0.01 31 6 -0.00 0.00 0.00 -0.04 0.01 0.00 0.04 -0.01 -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 -0.03 -0.00 -0.03 0.03 0.00 0.03 34 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.02 0.01 0.00 35 1 -0.00 0.00 0.00 -0.19 0.08 0.02 0.20 -0.08 -0.02 36 1 0.01 0.00 0.01 0.31 0.05 0.32 -0.31 -0.05 -0.32 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.00 -0.00 0.41 -0.17 -0.05 -0.41 0.17 0.05 39 1 -0.00 -0.00 -0.00 -0.15 -0.03 -0.16 0.15 0.03 0.15 40 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.02 0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 -0.08 0.00 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.13 0.39 0.21 -0.00 -0.01 -0.00 0.00 0.01 0.00 48 1 -0.02 0.07 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 0.27 -0.01 0.41 -0.01 0.00 -0.01 0.01 -0.00 0.01 50 1 -0.02 -0.07 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 133 134 135 A B B Frequencies -- 3203.6435 3203.6765 3204.0912 Red. masses -- 1.0923 1.0924 1.0947 Frc consts -- 6.6049 6.6058 6.6217 IR Inten -- 46.8438 16.0818 71.5886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 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 8 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 -0.01 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.03 10 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.02 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 13 1 -0.02 0.00 0.03 -0.01 0.00 0.01 -0.12 0.00 0.17 14 1 0.01 0.04 -0.02 0.00 0.01 -0.01 0.07 0.19 -0.11 15 1 -0.03 0.10 0.04 -0.01 0.03 0.01 -0.15 0.46 0.20 16 1 -0.04 0.00 0.06 -0.01 0.00 0.02 -0.19 0.01 0.29 17 1 0.01 0.02 -0.01 0.00 0.01 -0.00 0.03 0.08 -0.05 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.02 0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 20 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 21 6 -0.01 0.02 -0.03 -0.01 0.02 -0.04 0.00 -0.00 0.00 22 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 23 6 0.02 0.00 -0.02 0.02 0.00 -0.02 -0.00 -0.00 0.00 24 1 -0.21 -0.04 0.22 -0.21 -0.04 0.22 0.02 0.00 -0.02 25 1 0.16 -0.07 0.02 0.17 -0.07 0.02 -0.01 0.01 -0.00 26 1 0.11 -0.24 0.39 0.11 -0.25 0.40 -0.01 0.02 -0.03 27 1 -0.13 -0.02 0.13 -0.13 -0.02 0.14 0.01 0.00 -0.01 28 1 0.28 -0.12 0.03 0.27 -0.12 0.03 -0.02 0.01 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 -0.02 -0.00 -0.02 0.02 0.00 0.02 -0.00 -0.00 -0.00 31 6 0.02 -0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 32 6 0.01 -0.02 -0.03 -0.01 0.02 0.04 0.00 -0.00 -0.00 33 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 34 6 0.02 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 35 1 -0.28 0.12 0.03 0.27 -0.12 -0.03 -0.02 0.01 0.00 36 1 0.13 0.02 0.13 -0.13 -0.02 -0.14 0.01 0.00 0.01 37 1 -0.11 0.24 0.39 0.11 -0.25 -0.40 -0.01 0.02 0.03 38 1 -0.16 0.07 0.02 0.17 -0.07 -0.02 -0.01 0.01 0.00 39 1 0.21 0.04 0.22 -0.21 -0.04 -0.22 0.02 0.00 0.02 40 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 42 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.03 43 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.02 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 46 1 0.02 -0.00 0.03 -0.01 0.00 -0.01 -0.12 0.00 -0.17 47 1 -0.01 -0.04 -0.02 0.00 0.01 0.01 0.07 0.19 0.11 48 1 0.03 -0.10 0.04 -0.01 0.03 -0.01 -0.15 0.46 -0.20 49 1 0.04 -0.00 0.06 -0.01 0.00 -0.02 -0.19 0.01 -0.29 50 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.03 0.08 0.05 136 137 138 A B A Frequencies -- 3204.2335 3212.1245 3212.1391 Red. masses -- 1.0946 1.0937 1.0935 Frc consts -- 6.6213 6.6484 6.6473 IR Inten -- 14.7431 37.9330 4.4932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 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 8 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.02 0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.11 0.00 0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.06 0.19 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.15 0.45 0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.19 0.01 0.28 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.03 0.08 -0.05 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 0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.04 0.02 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 21 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.02 0.01 -0.00 23 6 -0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.03 -0.01 0.03 24 1 0.05 0.01 -0.05 0.32 0.06 -0.34 0.31 0.05 -0.32 25 1 -0.03 0.01 -0.00 0.21 -0.09 0.03 0.19 -0.08 0.02 26 1 -0.02 0.05 -0.08 0.00 -0.01 0.02 -0.00 0.00 -0.00 27 1 0.02 0.00 -0.02 0.13 0.02 -0.14 0.15 0.03 -0.15 28 1 -0.06 0.03 -0.01 0.39 -0.17 0.04 0.41 -0.18 0.05 29 6 -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 -0.03 -0.01 -0.03 0.03 0.01 0.03 31 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 32 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 33 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 34 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 -0.01 35 1 0.06 -0.03 -0.01 0.39 -0.17 -0.04 -0.41 0.18 0.05 36 1 -0.02 -0.00 -0.02 0.13 0.02 0.14 -0.15 -0.03 -0.15 37 1 0.02 -0.05 -0.08 0.00 -0.01 -0.02 0.00 -0.00 -0.00 38 1 0.03 -0.01 -0.00 0.21 -0.09 -0.03 -0.19 0.08 0.02 39 1 -0.05 -0.01 -0.05 0.32 0.06 0.34 -0.31 -0.05 -0.32 40 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.02 -0.00 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 -0.01 0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 45 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.11 -0.00 0.17 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 -0.06 -0.19 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.15 -0.45 0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 0.19 -0.01 0.28 -0.00 0.00 -0.00 0.00 -0.00 0.00 50 1 -0.03 -0.08 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 139 140 141 A B B Frequencies -- 3215.6845 3216.0776 3217.9642 Red. masses -- 1.0969 1.0968 1.0936 Frc consts -- 6.6832 6.6839 6.6723 IR Inten -- 13.9925 1.7060 17.7636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 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 8 -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 0.01 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.05 13 1 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.37 0.02 0.54 14 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.07 -0.21 0.11 15 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.03 -0.09 -0.04 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.04 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.02 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.03 0.01 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.00 0.02 -0.02 -0.00 0.02 -0.00 -0.00 0.00 21 6 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.00 0.00 22 6 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 23 6 0.02 0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.00 24 1 -0.25 -0.04 0.26 -0.23 -0.04 0.25 -0.01 -0.00 0.01 25 1 -0.26 0.11 -0.03 -0.24 0.10 -0.03 -0.01 0.00 -0.00 26 1 -0.06 0.13 -0.22 -0.06 0.13 -0.21 -0.00 0.00 -0.01 27 1 0.20 0.03 -0.20 0.20 0.04 -0.21 0.01 0.00 -0.01 28 1 0.33 -0.14 0.04 0.37 -0.16 0.04 0.02 -0.01 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 -0.02 -0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 31 6 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 32 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 33 6 0.02 0.00 0.02 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 34 6 0.03 -0.01 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 35 1 -0.33 0.14 0.04 0.37 -0.16 -0.04 0.02 -0.01 -0.00 36 1 -0.20 -0.03 -0.20 0.20 0.04 0.21 0.01 0.00 0.01 37 1 0.06 -0.13 -0.22 -0.06 0.13 0.21 -0.00 0.00 0.01 38 1 0.26 -0.11 -0.03 -0.24 0.10 0.03 -0.01 0.00 0.00 39 1 0.25 0.04 0.26 -0.23 -0.04 -0.25 -0.01 -0.00 -0.01 40 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 45 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.00 0.05 46 1 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.37 0.02 -0.54 47 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.07 -0.21 -0.11 48 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.09 0.04 49 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.04 50 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 142 143 144 A B A Frequencies -- 3218.0226 3234.8642 3234.9799 Red. masses -- 1.0937 1.0925 1.0925 Frc consts -- 6.6728 6.7357 6.7364 IR Inten -- 3.2305 3.8074 4.0566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -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 8 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 -0.02 -0.05 0.03 -0.02 -0.05 0.03 9 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 10 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.03 -0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.37 0.02 0.53 -0.01 0.00 0.02 -0.01 0.00 0.02 14 1 -0.07 -0.21 0.11 -0.01 -0.02 0.01 -0.01 -0.02 0.01 15 1 0.03 -0.10 -0.04 0.01 -0.03 -0.01 0.01 -0.03 -0.01 16 1 0.03 -0.00 -0.04 0.08 -0.01 -0.11 0.08 -0.01 -0.11 17 1 -0.01 -0.03 0.02 0.18 0.59 -0.32 0.18 0.59 -0.32 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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.00 -0.00 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 6 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 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 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 -0.00 -0.00 -0.00 -0.02 -0.05 -0.03 0.02 0.05 0.03 42 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 43 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 6 -0.03 0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 0.37 -0.02 0.53 -0.01 0.00 -0.02 0.01 -0.00 0.02 47 1 0.07 0.21 0.11 -0.01 -0.02 -0.01 0.01 0.02 0.01 48 1 -0.03 0.10 -0.04 0.01 -0.03 0.01 -0.01 0.03 -0.01 49 1 -0.03 0.00 -0.04 0.08 -0.01 0.11 -0.08 0.01 -0.11 50 1 0.01 0.03 0.02 0.18 0.59 0.32 -0.18 -0.59 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Molecular mass: 384.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 8833.647071 13301.588735 20808.491670 X -0.363361 -0.000000 0.931649 Y 0.931649 0.000000 0.363361 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00981 0.00651 0.00416 Rotational constants (GHZ): 0.20430 0.13568 0.08673 Zero-point vibrational energy 1047400.4 (Joules/Mol) 250.33471 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.05 53.86 63.78 66.96 76.94 (Kelvin) 84.21 90.34 97.69 110.36 128.80 185.03 208.63 268.20 307.29 321.62 331.86 350.22 379.19 397.55 432.41 501.13 531.73 595.15 597.36 601.20 601.93 632.68 636.98 721.77 733.07 773.54 798.78 839.15 906.86 909.36 911.52 913.23 934.85 940.86 976.78 1013.99 1016.50 1020.07 1023.05 1030.74 1046.87 1090.49 1103.96 1132.39 1137.35 1159.12 1187.17 1222.05 1232.16 1232.32 1239.90 1240.37 1299.09 1335.96 1340.40 1345.07 1350.20 1394.08 1394.19 1397.81 1398.90 1417.74 1429.67 1430.00 1435.52 1435.84 1463.09 1463.43 1463.75 1463.98 1516.01 1521.90 1522.98 1529.62 1568.52 1598.89 1601.54 1602.43 1623.15 1634.03 1717.15 1717.24 1718.04 1718.19 1743.54 1749.65 1750.45 1755.97 1756.22 1812.92 1897.30 1915.41 1919.95 1920.17 1931.54 1967.94 1968.40 1970.60 1974.89 1987.10 2139.85 2140.86 2145.17 2145.46 2210.62 2214.44 2222.05 2225.88 2334.16 2341.86 2345.60 2346.35 2354.60 2383.99 2385.95 2386.73 2388.61 2413.99 2583.05 4576.26 4576.31 4580.55 4580.65 4591.08 4591.09 4594.00 4594.11 4609.33 4609.38 4609.97 4610.18 4621.53 4621.55 4626.65 4627.22 4629.93 4630.02 4654.25 4654.41 Zero-point correction= 0.398934 (Hartree/Particle) Thermal correction to Energy= 0.422458 Thermal correction to Enthalpy= 0.423402 Thermal correction to Gibbs Free Energy= 0.344603 Sum of electronic and zero-point Energies= -1191.939625 Sum of electronic and thermal Energies= -1191.916101 Sum of electronic and thermal Enthalpies= -1191.915157 Sum of electronic and thermal Free Energies= -1191.993956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 265.096 93.854 165.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.730 Rotational 0.889 2.981 34.768 Vibrational 263.319 87.892 87.349 Vibration 1 0.593 1.985 6.133 Vibration 2 0.594 1.982 5.390 Vibration 3 0.595 1.980 5.056 Vibration 4 0.595 1.979 4.959 Vibration 5 0.596 1.976 4.684 Vibration 6 0.596 1.974 4.506 Vibration 7 0.597 1.972 4.368 Vibration 8 0.598 1.970 4.213 Vibration 9 0.599 1.965 3.973 Vibration 10 0.602 1.957 3.670 Vibration 11 0.611 1.925 2.967 Vibration 12 0.616 1.908 2.737 Vibration 13 0.632 1.858 2.263 Vibration 14 0.644 1.820 2.013 Vibration 15 0.649 1.805 1.930 Vibration 16 0.652 1.794 1.874 Vibration 17 0.659 1.774 1.778 Vibration 18 0.670 1.740 1.638 Vibration 19 0.678 1.717 1.556 Vibration 20 0.693 1.673 1.414 Vibration 21 0.726 1.579 1.174 Vibration 22 0.742 1.535 1.082 Vibration 23 0.777 1.441 0.914 Vibration 24 0.779 1.437 0.908 Vibration 25 0.781 1.431 0.899 Vibration 26 0.781 1.430 0.898 Vibration 27 0.800 1.384 0.827 Vibration 28 0.802 1.377 0.818 Vibration 29 0.857 1.246 0.654 Vibration 30 0.865 1.229 0.635 Vibration 31 0.893 1.167 0.570 Vibration 32 0.911 1.128 0.534 Vibration 33 0.940 1.068 0.479 Q Log10(Q) Ln(Q) Total Bot 0.311659-158 -158.506320 -364.974289 Total V=0 0.977920D+25 24.990303 57.542300 Vib (Bot) 0.118991-173 -173.924485 -400.475927 Vib (Bot) 1 0.804313D+01 0.905425 2.084818 Vib (Bot) 2 0.552833D+01 0.742594 1.709885 Vib (Bot) 3 0.466563D+01 0.668910 1.540222 Vib (Bot) 4 0.444310D+01 0.647686 1.491351 Vib (Bot) 5 0.386426D+01 0.587066 1.351769 Vib (Bot) 6 0.352866D+01 0.547609 1.260917 Vib (Bot) 7 0.328773D+01 0.516896 1.190197 Vib (Bot) 8 0.303849D+01 0.482658 1.111361 Vib (Bot) 9 0.268618D+01 0.429136 0.988121 Vib (Bot) 10 0.229685D+01 0.361133 0.831540 Vib (Bot) 11 0.158583D+01 0.200256 0.461107 Vib (Bot) 12 0.140034D+01 0.146234 0.336716 Vib (Bot) 13 0.107504D+01 0.031424 0.072357 Vib (Bot) 14 0.928591D+00 -0.032175 -0.074087 Vib (Bot) 15 0.883558D+00 -0.053765 -0.123798 Vib (Bot) 16 0.853657D+00 -0.068717 -0.158226 Vib (Bot) 17 0.804268D+00 -0.094599 -0.217823 Vib (Bot) 18 0.735680D+00 -0.133311 -0.306960 Vib (Bot) 19 0.697169D+00 -0.156662 -0.360728 Vib (Bot) 20 0.632593D+00 -0.198876 -0.457928 Vib (Bot) 21 0.530290D+00 -0.275487 -0.634332 Vib (Bot) 22 0.492769D+00 -0.307356 -0.707714 Vib (Bot) 23 0.426534D+00 -0.370047 -0.852064 Vib (Bot) 24 0.424466D+00 -0.372157 -0.856924 Vib (Bot) 25 0.420899D+00 -0.375822 -0.865362 Vib (Bot) 26 0.420234D+00 -0.376509 -0.866944 Vib (Bot) 27 0.393210D+00 -0.405375 -0.933411 Vib (Bot) 28 0.389620D+00 -0.409358 -0.942582 Vib (Bot) 29 0.327140D+00 -0.485267 -1.117368 Vib (Bot) 30 0.319836D+00 -0.495072 -1.139946 Vib (Bot) 31 0.295346D+00 -0.529670 -1.219609 Vib (Bot) 32 0.281264D+00 -0.550886 -1.268461 Vib (Bot) 33 0.260422D+00 -0.584322 -1.345452 Vib (V=0) 0.373369D+10 9.572138 22.040662 Vib (V=0) 1 0.855865D+01 0.932406 2.146943 Vib (V=0) 2 0.605089D+01 0.781819 1.800206 Vib (V=0) 3 0.519234D+01 0.715363 1.647185 Vib (V=0) 4 0.497114D+01 0.696456 1.603649 Vib (V=0) 5 0.439647D+01 0.643104 1.480802 Vib (V=0) 6 0.406391D+01 0.608944 1.402144 Vib (V=0) 7 0.382553D+01 0.582692 1.341698 Vib (V=0) 8 0.357935D+01 0.553805 1.275182 Vib (V=0) 9 0.323232D+01 0.509515 1.173201 Vib (V=0) 10 0.285065D+01 0.454943 1.047546 Vib (V=0) 11 0.216278D+01 0.335013 0.771396 Vib (V=0) 12 0.198693D+01 0.298182 0.686590 Vib (V=0) 13 0.168563D+01 0.226761 0.522137 Vib (V=0) 14 0.155465D+01 0.191632 0.441249 Vib (V=0) 15 0.151522D+01 0.180476 0.415562 Vib (V=0) 16 0.148931D+01 0.172985 0.398312 Vib (V=0) 17 0.144702D+01 0.160474 0.369506 Vib (V=0) 18 0.138951D+01 0.142861 0.328950 Vib (V=0) 19 0.135793D+01 0.132877 0.305962 Vib (V=0) 20 0.130633D+01 0.116054 0.267224 Vib (V=0) 21 0.122884D+01 0.089495 0.206070 Vib (V=0) 22 0.120201D+01 0.079909 0.183997 Vib (V=0) 23 0.115721D+01 0.063414 0.146016 Vib (V=0) 24 0.115587D+01 0.062911 0.144857 Vib (V=0) 25 0.115357D+01 0.062045 0.142863 Vib (V=0) 26 0.115314D+01 0.061883 0.142492 Vib (V=0) 27 0.113609D+01 0.055414 0.127595 Vib (V=0) 28 0.113388D+01 0.054567 0.125646 Vib (V=0) 29 0.109751D+01 0.040409 0.093046 Vib (V=0) 30 0.109354D+01 0.038837 0.089424 Vib (V=0) 31 0.108071D+01 0.033711 0.077622 Vib (V=0) 32 0.107368D+01 0.030875 0.071093 Vib (V=0) 33 0.106375D+01 0.026842 0.061805 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.295943D+09 8.471208 19.505676 Rotational 0.885029D+07 6.946958 15.995961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002450 0.000000727 0.000000950 2 6 -0.000000420 0.000001362 -0.000000378 3 6 0.000000569 -0.000001360 -0.000000039 4 6 0.000001290 -0.000000746 0.000002284 5 6 -0.000000520 -0.000000008 0.000001448 6 8 0.000000557 0.000000009 -0.000001552 7 6 0.000000439 0.000001762 -0.000004980 8 6 -0.000000874 -0.000000266 0.000000378 9 6 -0.000000574 -0.000000120 0.000000442 10 6 -0.000000241 -0.000000556 -0.000000503 11 6 -0.000000396 -0.000000269 0.000000583 12 6 -0.000000345 0.000000085 0.000002415 13 1 0.000000206 -0.000000489 0.000000382 14 1 0.000000149 -0.000000548 -0.000000217 15 1 0.000000212 -0.000000525 -0.000000461 16 1 0.000000268 -0.000000092 0.000000267 17 1 0.000000052 -0.000000177 0.000000701 18 6 -0.000000008 -0.000003093 -0.000000520 19 6 0.000000684 0.000001693 -0.000002414 20 6 -0.000000104 -0.000000146 0.000001698 21 6 -0.000001592 -0.000000171 0.000000949 22 6 -0.000000238 -0.000000465 -0.000001681 23 6 0.000002441 0.000001384 0.000001600 24 1 -0.000000470 0.000000024 -0.000000353 25 1 -0.000000290 -0.000000403 0.000000014 26 1 0.000000730 0.000000073 -0.000000404 27 1 -0.000000120 -0.000000022 -0.000000198 28 1 0.000000467 -0.000000852 0.000000895 29 6 0.000000325 0.000003098 -0.000000364 30 6 -0.000002896 -0.000001391 -0.000000331 31 6 0.000001251 0.000000482 -0.000001141 32 6 0.000000625 0.000000155 0.000001746 33 6 -0.000001000 0.000000128 0.000001378 34 6 0.000001013 -0.000001665 -0.000002315 35 1 -0.000000933 0.000000845 0.000000402 36 1 0.000000218 0.000000024 -0.000000077 37 1 -0.000000306 -0.000000066 -0.000000777 38 1 0.000000214 0.000000401 0.000000200 39 1 0.000000588 -0.000000022 0.000000026 40 6 0.000002834 -0.000001709 -0.000004141 41 6 0.000000433 0.000000258 0.000000850 42 6 0.000000162 0.000000113 0.000000708 43 6 0.000000503 0.000000560 -0.000000229 44 6 -0.000000066 0.000000261 0.000000705 45 6 -0.000001269 -0.000000111 0.000002082 46 1 -0.000000403 0.000000486 0.000000169 47 1 0.000000021 0.000000551 -0.000000257 48 1 0.000000127 0.000000531 -0.000000485 49 1 -0.000000377 0.000000090 0.000000037 50 1 -0.000000486 0.000000170 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001113 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002218 RMS 0.000000570 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 --- 0.00542 0.00553 0.00855 0.00972 0.01003 Eigenvalues --- 0.01354 0.01508 0.01616 0.01651 0.01682 Eigenvalues --- 0.01690 0.01704 0.01725 0.01729 0.01733 Eigenvalues --- 0.01770 0.01787 0.01797 0.01824 0.01875 Eigenvalues --- 0.02201 0.02283 0.02306 0.02313 0.02322 Eigenvalues --- 0.02361 0.02366 0.02421 0.02459 0.02518 Eigenvalues --- 0.02518 0.02555 0.02563 0.02572 0.02673 Eigenvalues --- 0.02674 0.02686 0.02694 0.02716 0.02723 Eigenvalues --- 0.02741 0.02763 0.02794 0.02795 0.02801 Eigenvalues --- 0.02805 0.04895 0.11054 0.11059 0.11060 Eigenvalues --- 0.11060 0.11652 0.11658 0.11714 0.11732 Eigenvalues --- 0.12095 0.12121 0.12145 0.12154 0.12514 Eigenvalues --- 0.12514 0.12519 0.12522 0.13021 0.13028 Eigenvalues --- 0.13074 0.13087 0.15107 0.15440 0.15717 Eigenvalues --- 0.16995 0.17640 0.17683 0.17906 0.19328 Eigenvalues --- 0.19372 0.19384 0.19406 0.19437 0.19453 Eigenvalues --- 0.19461 0.19494 0.19498 0.19547 0.19621 Eigenvalues --- 0.19748 0.20781 0.21180 0.25418 0.26902 Eigenvalues --- 0.27648 0.28395 0.28794 0.28910 0.29560 Eigenvalues --- 0.31393 0.32148 0.32800 0.33847 0.34308 Eigenvalues --- 0.35743 0.35880 0.35885 0.35905 0.35966 Eigenvalues --- 0.35979 0.36003 0.36011 0.36106 0.36168 Eigenvalues --- 0.36170 0.36217 0.36225 0.36337 0.36433 Eigenvalues --- 0.36561 0.36649 0.36684 0.37353 0.37596 Eigenvalues --- 0.38605 0.41657 0.41776 0.41810 0.41854 Eigenvalues --- 0.41878 0.42038 0.42405 0.42776 0.46516 Eigenvalues --- 0.46531 0.46569 0.46595 0.47061 0.47079 Eigenvalues --- 0.47094 0.47128 0.50873 0.51161 0.51163 Eigenvalues --- 0.51235 0.51379 0.55086 0.84456 Angle between quadratic step and forces= 53.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-10 for atom 48. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56891 -0.00000 0.00000 0.00000 0.00000 2.56891 R2 2.85812 0.00000 0.00000 0.00000 0.00000 2.85812 R3 2.77816 -0.00000 0.00000 -0.00000 -0.00000 2.77816 R4 2.87490 0.00000 0.00000 0.00001 0.00001 2.87491 R5 2.79218 -0.00000 0.00000 -0.00000 -0.00000 2.79218 R6 2.56891 -0.00000 0.00000 0.00000 0.00000 2.56891 R7 2.79218 -0.00000 0.00000 -0.00000 -0.00000 2.79218 R8 2.85812 0.00000 0.00000 0.00000 0.00000 2.85812 R9 2.77816 -0.00000 0.00000 -0.00000 -0.00000 2.77816 R10 2.29933 0.00000 0.00000 0.00000 0.00000 2.29933 R11 2.66088 -0.00000 0.00000 -0.00000 -0.00000 2.66087 R12 2.66128 0.00000 0.00000 0.00000 0.00000 2.66128 R13 2.63433 -0.00000 0.00000 -0.00000 -0.00000 2.63433 R14 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R15 2.63713 -0.00000 0.00000 -0.00000 -0.00000 2.63713 R16 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R17 2.64041 0.00000 0.00000 0.00000 0.00000 2.64041 R18 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R19 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R20 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R21 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05032 R22 2.65684 0.00000 0.00000 0.00000 0.00000 2.65685 R23 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R24 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R25 2.05135 -0.00000 0.00000 -0.00000 -0.00000 2.05135 R26 2.63788 -0.00000 0.00000 -0.00000 -0.00000 2.63788 R27 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 R28 2.63988 0.00000 0.00000 0.00000 0.00000 2.63989 R29 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R30 2.63271 -0.00000 0.00000 -0.00000 -0.00000 2.63271 R31 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R32 2.05168 -0.00000 0.00000 -0.00000 -0.00000 2.05167 R33 2.65782 -0.00000 0.00000 0.00000 0.00000 2.65782 R34 2.65684 0.00000 0.00000 0.00000 0.00000 2.65685 R35 2.63271 -0.00000 0.00000 -0.00000 -0.00000 2.63271 R36 2.05168 -0.00000 0.00000 -0.00000 -0.00000 2.05167 R37 2.63988 0.00000 0.00000 0.00000 0.00000 2.63989 R38 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R39 2.63788 -0.00000 0.00000 -0.00000 -0.00000 2.63788 R40 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R41 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R42 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 R43 2.05135 -0.00000 0.00000 -0.00000 -0.00000 2.05135 R44 2.66088 -0.00000 0.00000 -0.00000 -0.00000 2.66087 R45 2.66128 0.00000 0.00000 0.00000 0.00000 2.66128 R46 2.63433 -0.00000 0.00000 -0.00000 -0.00000 2.63433 R47 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R48 2.63713 -0.00000 0.00000 -0.00000 -0.00000 2.63713 R49 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R50 2.64041 0.00000 0.00000 0.00000 0.00000 2.64041 R51 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R52 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R53 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R54 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.85952 -0.00000 0.00000 -0.00000 -0.00000 1.85952 A2 2.28748 0.00000 0.00000 0.00001 0.00001 2.28749 A3 2.13294 -0.00000 0.00000 -0.00001 -0.00001 2.13293 A4 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A5 2.21676 -0.00000 0.00000 -0.00000 -0.00000 2.21676 A6 2.15137 0.00000 0.00000 0.00000 0.00000 2.15138 A7 1.91502 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A8 2.15137 0.00000 0.00000 0.00000 0.00000 2.15138 A9 2.21676 -0.00000 0.00000 -0.00000 -0.00000 2.21676 A10 1.85952 -0.00000 0.00000 -0.00000 -0.00000 1.85952 A11 2.28748 0.00000 0.00000 0.00001 0.00001 2.28749 A12 2.13294 -0.00000 0.00000 -0.00001 -0.00001 2.13293 A13 1.87564 0.00000 0.00000 0.00000 0.00000 1.87564 A14 2.20377 -0.00000 0.00000 -0.00000 -0.00000 2.20377 A15 2.20377 -0.00000 0.00000 -0.00000 -0.00000 2.20377 A16 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A17 2.11949 -0.00000 0.00000 0.00000 0.00000 2.11949 A18 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 A19 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A20 2.08459 -0.00000 0.00000 -0.00000 -0.00000 2.08459 A21 2.09209 0.00000 0.00000 0.00000 0.00000 2.09210 A22 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A23 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A24 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A25 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A26 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A27 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A28 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A29 2.09665 -0.00000 0.00000 -0.00000 -0.00000 2.09664 A30 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A31 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A32 2.08468 0.00000 0.00000 0.00000 0.00000 2.08469 A33 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A34 2.11747 -0.00000 0.00000 -0.00001 -0.00001 2.11747 A35 2.09689 0.00000 0.00000 0.00001 0.00001 2.09690 A36 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 A37 2.10536 0.00000 0.00000 0.00000 0.00000 2.10537 A38 2.08762 0.00000 0.00000 0.00000 0.00000 2.08763 A39 2.09014 -0.00000 0.00000 -0.00001 -0.00001 2.09013 A40 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A41 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A42 2.09696 0.00000 0.00000 0.00000 0.00000 2.09697 A43 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A44 2.09741 0.00000 0.00000 0.00000 0.00000 2.09742 A45 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A46 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A47 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A48 2.08822 -0.00000 0.00000 -0.00000 -0.00000 2.08822 A49 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A50 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08026 A51 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A52 2.09689 0.00000 0.00000 0.00001 0.00001 2.09690 A53 2.11747 -0.00000 0.00000 -0.00001 -0.00001 2.11747 A54 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 A55 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A56 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08026 A57 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A58 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A59 2.08822 -0.00000 0.00000 -0.00000 -0.00000 2.08822 A60 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A61 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A62 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A63 2.09741 0.00000 0.00000 0.00000 0.00000 2.09742 A64 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A65 2.09696 0.00000 0.00000 0.00000 0.00000 2.09697 A66 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A67 2.10536 0.00000 0.00000 0.00000 0.00000 2.10537 A68 2.08762 0.00000 0.00000 0.00000 0.00000 2.08763 A69 2.09014 -0.00000 0.00000 -0.00001 -0.00001 2.09013 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A71 2.11949 -0.00000 0.00000 0.00000 0.00000 2.11949 A72 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 A73 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A74 2.08459 -0.00000 0.00000 -0.00000 -0.00000 2.08459 A75 2.09209 0.00000 0.00000 0.00000 0.00000 2.09210 A76 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A77 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A78 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A79 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A80 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A81 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A82 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A83 2.09665 -0.00000 0.00000 -0.00000 -0.00000 2.09664 A84 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A85 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A86 2.08468 0.00000 0.00000 0.00000 0.00000 2.08469 A87 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 D1 -0.00789 -0.00000 0.00000 -0.00002 -0.00002 -0.00791 D2 3.12533 0.00000 0.00000 0.00000 0.00000 3.12533 D3 3.04655 -0.00000 0.00000 -0.00002 -0.00002 3.04654 D4 -0.10341 0.00000 0.00000 0.00000 0.00000 -0.10341 D5 0.00322 0.00000 0.00000 0.00001 0.00001 0.00323 D6 -3.13837 0.00000 0.00000 0.00001 0.00001 -3.13836 D7 -3.06073 0.00000 0.00000 0.00001 0.00001 -3.06072 D8 0.08086 0.00000 0.00000 0.00001 0.00001 0.08087 D9 2.54522 -0.00000 0.00000 0.00001 0.00001 2.54523 D10 -0.62544 0.00000 0.00000 0.00006 0.00006 -0.62538 D11 -0.69515 0.00000 0.00000 0.00001 0.00001 -0.69514 D12 2.41739 0.00000 0.00000 0.00006 0.00006 2.41744 D13 0.01052 0.00000 0.00000 0.00002 0.00002 0.01054 D14 -3.12307 0.00000 0.00000 0.00000 0.00000 -3.12307 D15 -3.12307 0.00000 0.00000 0.00000 0.00000 -3.12307 D16 0.02651 -0.00000 0.00000 -0.00002 -0.00002 0.02650 D17 -0.90520 0.00000 0.00000 0.00003 0.00003 -0.90517 D18 2.23369 0.00000 0.00000 0.00001 0.00001 2.23370 D19 2.22697 0.00000 0.00000 0.00005 0.00005 2.22702 D20 -0.91733 0.00000 0.00000 0.00003 0.00003 -0.91730 D21 -0.00789 -0.00000 0.00000 -0.00002 -0.00002 -0.00791 D22 3.04655 -0.00000 0.00000 -0.00002 -0.00002 3.04654 D23 3.12533 0.00000 0.00000 0.00000 0.00000 3.12533 D24 -0.10341 0.00000 0.00000 0.00000 0.00000 -0.10341 D25 -0.91733 0.00000 0.00000 0.00003 0.00003 -0.91730 D26 2.22697 0.00000 0.00000 0.00005 0.00005 2.22702 D27 2.23369 0.00000 0.00000 0.00001 0.00001 2.23370 D28 -0.90520 0.00000 0.00000 0.00003 0.00003 -0.90517 D29 0.00322 0.00000 0.00000 0.00001 0.00001 0.00323 D30 -3.13837 0.00000 0.00000 0.00001 0.00001 -3.13836 D31 -3.06073 0.00000 0.00000 0.00001 0.00001 -3.06072 D32 0.08086 0.00000 0.00000 0.00001 0.00001 0.08087 D33 2.54522 -0.00000 0.00000 0.00001 0.00001 2.54523 D34 -0.62544 0.00000 0.00000 0.00006 0.00006 -0.62538 D35 -0.69515 0.00000 0.00000 0.00001 0.00001 -0.69514 D36 2.41739 0.00000 0.00000 0.00006 0.00006 2.41744 D37 3.13072 0.00000 0.00000 0.00002 0.00002 3.13074 D38 -0.00696 0.00000 0.00000 0.00002 0.00002 -0.00695 D39 0.01727 -0.00000 0.00000 -0.00002 -0.00002 0.01725 D40 -3.12041 -0.00000 0.00000 -0.00003 -0.00003 -3.12043 D41 -3.12812 -0.00000 0.00000 -0.00003 -0.00003 -3.12815 D42 -0.00084 -0.00000 0.00000 -0.00002 -0.00002 -0.00086 D43 -0.01502 0.00000 0.00000 0.00002 0.00002 -0.01500 D44 3.11226 0.00000 0.00000 0.00002 0.00002 3.11229 D45 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D46 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D47 3.12980 0.00000 0.00000 0.00001 0.00001 3.12982 D48 -0.00966 0.00000 0.00000 0.00001 0.00001 -0.00965 D49 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D50 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D51 3.13521 0.00000 0.00000 0.00001 0.00001 3.13523 D52 0.00047 0.00000 0.00000 0.00001 0.00001 0.00047 D53 0.00651 -0.00000 0.00000 -0.00001 -0.00001 0.00650 D54 -3.12679 -0.00000 0.00000 -0.00001 -0.00001 -3.12680 D55 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D56 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D57 0.00329 -0.00000 0.00000 -0.00001 -0.00001 0.00329 D58 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D59 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D60 0.00940 -0.00000 0.00000 -0.00001 -0.00001 0.00939 D61 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D62 0.00604 0.00000 0.00000 0.00001 0.00001 0.00605 D63 0.01497 -0.00000 0.00000 -0.00002 -0.00002 0.01495 D64 -3.13822 -0.00000 0.00000 -0.00001 -0.00001 -3.13822 D65 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D66 -0.00755 -0.00000 0.00000 -0.00001 -0.00001 -0.00756 D67 -0.00207 0.00000 0.00000 0.00003 0.00003 -0.00205 D68 3.13667 0.00000 0.00000 0.00001 0.00001 3.13668 D69 -0.01716 0.00000 0.00000 0.00001 0.00001 -0.01715 D70 3.13000 0.00000 0.00000 0.00001 0.00001 3.13001 D71 3.13604 -0.00000 0.00000 -0.00001 -0.00001 3.13604 D72 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D74 -3.13294 -0.00000 0.00000 -0.00002 -0.00002 -3.13296 D75 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D76 0.00305 -0.00000 0.00000 -0.00001 -0.00001 0.00304 D77 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D78 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D79 -3.13738 0.00000 0.00000 0.00002 0.00002 -3.13736 D80 0.00232 0.00000 0.00000 0.00002 0.00002 0.00234 D81 -0.00872 -0.00000 0.00000 -0.00001 -0.00001 -0.00873 D82 3.13575 0.00000 0.00000 0.00001 0.00001 3.13576 D83 3.13476 -0.00000 0.00000 -0.00001 -0.00001 3.13475 D84 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D85 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D86 -0.00755 -0.00000 0.00000 -0.00001 -0.00001 -0.00756 D87 -0.00207 0.00000 0.00000 0.00003 0.00003 -0.00205 D88 3.13667 0.00000 0.00000 0.00001 0.00001 3.13668 D89 -3.12396 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D90 0.00604 0.00000 0.00000 0.00001 0.00001 0.00605 D91 0.01497 -0.00000 0.00000 -0.00002 -0.00002 0.01495 D92 -3.13822 -0.00000 0.00000 -0.00001 -0.00001 -3.13822 D93 -0.00872 -0.00000 0.00000 -0.00001 -0.00001 -0.00873 D94 3.13476 -0.00000 0.00000 -0.00001 -0.00001 3.13475 D95 3.13575 0.00000 0.00000 0.00001 0.00001 3.13576 D96 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D97 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00669 D98 -3.13738 0.00000 0.00000 0.00002 0.00002 -3.13736 D99 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D100 0.00232 0.00000 0.00000 0.00002 0.00002 0.00234 D101 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D102 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D103 -3.13294 -0.00000 0.00000 -0.00002 -0.00002 -3.13296 D104 0.00305 -0.00000 0.00000 -0.00001 -0.00001 0.00304 D105 -0.01716 0.00000 0.00000 0.00001 0.00001 -0.01715 D106 3.13604 -0.00000 0.00000 -0.00001 -0.00001 3.13604 D107 3.13000 0.00000 0.00000 0.00001 0.00001 3.13001 D108 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D109 3.13072 0.00000 0.00000 0.00002 0.00002 3.13074 D110 -0.00696 0.00000 0.00000 0.00002 0.00002 -0.00695 D111 0.01727 -0.00000 0.00000 -0.00002 -0.00002 0.01725 D112 -3.12041 -0.00000 0.00000 -0.00003 -0.00003 -3.12043 D113 -3.12812 -0.00000 0.00000 -0.00003 -0.00003 -3.12815 D114 -0.00084 -0.00000 0.00000 -0.00002 -0.00002 -0.00086 D115 -0.01502 0.00000 0.00000 0.00002 0.00002 -0.01500 D116 3.11226 0.00000 0.00000 0.00002 0.00002 3.11229 D117 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D118 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D119 3.12980 0.00000 0.00000 0.00001 0.00001 3.12982 D120 -0.00966 0.00000 0.00000 0.00001 0.00001 -0.00965 D121 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D122 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D123 3.13521 0.00000 0.00000 0.00001 0.00001 3.13523 D124 0.00047 0.00000 0.00000 0.00001 0.00001 0.00047 D125 0.00651 -0.00000 0.00000 -0.00001 -0.00001 0.00650 D126 -3.12679 -0.00000 0.00000 -0.00001 -0.00001 -3.12680 D127 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D128 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D129 0.00329 -0.00000 0.00000 -0.00001 -0.00001 0.00329 D130 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D131 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D132 0.00940 -0.00000 0.00000 -0.00001 -0.00001 0.00939 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-6.094934D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3594 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5125 -DE/DX = 0.0 ! ! R3 R(1,40) 1.4701 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5213 -DE/DX = 0.0 ! ! R5 R(2,29) 1.4776 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3594 -DE/DX = 0.0 ! ! R7 R(3,18) 1.4776 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5125 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4701 -DE/DX = 0.0 ! ! R10 R(5,6) 1.2168 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4081 -DE/DX = 0.0 ! ! R12 R(7,12) 1.4083 -DE/DX = 0.0 ! ! R13 R(8,9) 1.394 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0837 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3955 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0869 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3972 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3922 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0869 -DE/DX = 0.0 ! ! R21 R(12,13) 1.085 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4059 -DE/DX = 0.0 ! ! R23 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3945 -DE/DX = 0.0 ! ! R25 R(19,28) 1.0855 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3959 -DE/DX = 0.0 ! ! R27 R(20,27) 1.0867 -DE/DX = 0.0 ! ! R28 R(21,22) 1.397 -DE/DX = 0.0 ! ! R29 R(21,26) 1.0867 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3932 -DE/DX = 0.0 ! ! R31 R(22,25) 1.0867 -DE/DX = 0.0 ! ! R32 R(23,24) 1.0857 -DE/DX = 0.0 ! ! R33 R(29,30) 1.4065 -DE/DX = 0.0 ! ! R34 R(29,34) 1.4059 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3932 -DE/DX = 0.0 ! ! R36 R(30,39) 1.0857 -DE/DX = 0.0 ! ! R37 R(31,32) 1.397 -DE/DX = 0.0 ! ! R38 R(31,38) 1.0867 -DE/DX = 0.0 ! ! R39 R(32,33) 1.3959 -DE/DX = 0.0 ! ! R40 R(32,37) 1.0867 -DE/DX = 0.0 ! ! R41 R(33,34) 1.3945 -DE/DX = 0.0 ! ! R42 R(33,36) 1.0867 -DE/DX = 0.0 ! ! R43 R(34,35) 1.0855 -DE/DX = 0.0 ! ! R44 R(40,41) 1.4081 -DE/DX = 0.0 ! ! R45 R(40,45) 1.4083 -DE/DX = 0.0 ! ! R46 R(41,42) 1.394 -DE/DX = 0.0 ! ! R47 R(41,50) 1.0837 -DE/DX = 0.0 ! ! R48 R(42,43) 1.3955 -DE/DX = 0.0 ! ! R49 R(42,49) 1.0869 -DE/DX = 0.0 ! ! R50 R(43,44) 1.3972 -DE/DX = 0.0 ! ! R51 R(43,48) 1.0868 -DE/DX = 0.0 ! ! R52 R(44,45) 1.3922 -DE/DX = 0.0 ! ! R53 R(44,47) 1.0869 -DE/DX = 0.0 ! ! R54 R(45,46) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5426 -DE/DX = 0.0 ! ! A2 A(2,1,40) 131.0631 -DE/DX = 0.0 ! ! A3 A(5,1,40) 122.2084 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.7227 -DE/DX = 0.0 ! ! A5 A(1,2,29) 127.011 -DE/DX = 0.0 ! ! A6 A(3,2,29) 123.2645 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.7227 -DE/DX = 0.0 ! ! A8 A(2,3,18) 123.2645 -DE/DX = 0.0 ! ! A9 A(4,3,18) 127.011 -DE/DX = 0.0 ! ! A10 A(3,4,5) 106.5426 -DE/DX = 0.0 ! ! A11 A(3,4,7) 131.0631 -DE/DX = 0.0 ! ! A12 A(5,4,7) 122.2084 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.4663 -DE/DX = 0.0 ! ! A14 A(1,5,6) 126.2668 -DE/DX = 0.0 ! ! A15 A(4,5,6) 126.2668 -DE/DX = 0.0 ! ! A16 A(4,7,8) 120.2866 -DE/DX = 0.0 ! ! A17 A(4,7,12) 121.4379 -DE/DX = 0.0 ! ! A18 A(8,7,12) 118.2552 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.6931 -DE/DX = 0.0 ! ! A20 A(7,8,17) 119.4383 -DE/DX = 0.0 ! ! A21 A(9,8,17) 119.8682 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.4051 -DE/DX = 0.0 ! ! A23 A(8,9,16) 119.4914 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.1034 -DE/DX = 0.0 ! ! A25 A(9,10,11) 119.4982 -DE/DX = 0.0 ! ! A26 A(9,10,15) 120.2747 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.226 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.2959 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.1289 -DE/DX = 0.0 ! ! A30 A(12,11,14) 119.5735 -DE/DX = 0.0 ! ! A31 A(7,12,11) 120.845 -DE/DX = 0.0 ! ! A32 A(7,12,13) 119.4435 -DE/DX = 0.0 ! ! A33 A(11,12,13) 119.7064 -DE/DX = 0.0 ! ! A34 A(3,18,19) 121.3224 -DE/DX = 0.0 ! ! A35 A(3,18,23) 120.1429 -DE/DX = 0.0 ! ! A36 A(19,18,23) 118.5346 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.6284 -DE/DX = 0.0 ! ! A38 A(18,19,28) 119.6121 -DE/DX = 0.0 ! ! A39 A(20,19,28) 119.7561 -DE/DX = 0.0 ! ! A40 A(19,20,21) 120.2618 -DE/DX = 0.0 ! ! A41 A(19,20,27) 119.5903 -DE/DX = 0.0 ! ! A42 A(21,20,27) 120.1471 -DE/DX = 0.0 ! ! A43 A(20,21,22) 119.6502 -DE/DX = 0.0 ! ! A44 A(20,21,26) 120.1728 -DE/DX = 0.0 ! ! A45 A(22,21,26) 120.1768 -DE/DX = 0.0 ! ! A46 A(21,22,23) 120.2082 -DE/DX = 0.0 ! ! A47 A(21,22,25) 120.1454 -DE/DX = 0.0 ! ! A48 A(23,22,25) 119.6463 -DE/DX = 0.0 ! ! A49 A(18,23,22) 120.7087 -DE/DX = 0.0 ! ! A50 A(18,23,24) 119.1905 -DE/DX = 0.0 ! ! A51 A(22,23,24) 120.1006 -DE/DX = 0.0 ! ! A52 A(2,29,30) 120.1429 -DE/DX = 0.0 ! ! A53 A(2,29,34) 121.3224 -DE/DX = 0.0 ! ! A54 A(30,29,34) 118.5346 -DE/DX = 0.0 ! ! A55 A(29,30,31) 120.7087 -DE/DX = 0.0 ! ! A56 A(29,30,39) 119.1905 -DE/DX = 0.0 ! ! A57 A(31,30,39) 120.1006 -DE/DX = 0.0 ! ! A58 A(30,31,32) 120.2082 -DE/DX = 0.0 ! ! A59 A(30,31,38) 119.6463 -DE/DX = 0.0 ! ! A60 A(32,31,38) 120.1454 -DE/DX = 0.0 ! ! A61 A(31,32,33) 119.6502 -DE/DX = 0.0 ! ! A62 A(31,32,37) 120.1768 -DE/DX = 0.0 ! ! A63 A(33,32,37) 120.1728 -DE/DX = 0.0 ! ! A64 A(32,33,34) 120.2618 -DE/DX = 0.0 ! ! A65 A(32,33,36) 120.1471 -DE/DX = 0.0 ! ! A66 A(34,33,36) 119.5903 -DE/DX = 0.0 ! ! A67 A(29,34,33) 120.6284 -DE/DX = 0.0 ! ! A68 A(29,34,35) 119.6121 -DE/DX = 0.0 ! ! A69 A(33,34,35) 119.7561 -DE/DX = 0.0 ! ! A70 A(1,40,41) 120.2866 -DE/DX = 0.0 ! ! A71 A(1,40,45) 121.4379 -DE/DX = 0.0 ! ! A72 A(41,40,45) 118.2552 -DE/DX = 0.0 ! ! A73 A(40,41,42) 120.6931 -DE/DX = 0.0 ! ! A74 A(40,41,50) 119.4383 -DE/DX = 0.0 ! ! A75 A(42,41,50) 119.8682 -DE/DX = 0.0 ! ! A76 A(41,42,43) 120.4051 -DE/DX = 0.0 ! ! A77 A(41,42,49) 119.4914 -DE/DX = 0.0 ! ! A78 A(43,42,49) 120.1034 -DE/DX = 0.0 ! ! A79 A(42,43,44) 119.4982 -DE/DX = 0.0 ! ! A80 A(42,43,48) 120.2747 -DE/DX = 0.0 ! ! A81 A(44,43,48) 120.226 -DE/DX = 0.0 ! ! A82 A(43,44,45) 120.2959 -DE/DX = 0.0 ! ! A83 A(43,44,47) 120.1289 -DE/DX = 0.0 ! ! A84 A(45,44,47) 119.5735 -DE/DX = 0.0 ! ! A85 A(40,45,44) 120.845 -DE/DX = 0.0 ! ! A86 A(40,45,46) 119.4435 -DE/DX = 0.0 ! ! A87 A(44,45,46) 119.7064 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.4521 -DE/DX = 0.0 ! ! D2 D(5,1,2,29) 179.0682 -DE/DX = 0.0 ! ! D3 D(40,1,2,3) 174.5547 -DE/DX = 0.0 ! ! D4 D(40,1,2,29) -5.925 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.1846 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) -179.8154 -DE/DX = 0.0 ! ! D7 D(40,1,5,4) -175.367 -DE/DX = 0.0 ! ! D8 D(40,1,5,6) 4.633 -DE/DX = 0.0 ! ! D9 D(2,1,40,41) 145.8301 -DE/DX = 0.0 ! ! D10 D(2,1,40,45) -35.8349 -DE/DX = 0.0 ! ! D11 D(5,1,40,41) -39.829 -DE/DX = 0.0 ! ! D12 D(5,1,40,45) 138.506 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.6029 -DE/DX = 0.0 ! ! D14 D(1,2,3,18) -178.939 -DE/DX = 0.0 ! ! D15 D(29,2,3,4) -178.939 -DE/DX = 0.0 ! ! D16 D(29,2,3,18) 1.5192 -DE/DX = 0.0 ! ! D17 D(1,2,29,30) -51.8642 -DE/DX = 0.0 ! ! D18 D(1,2,29,34) 127.9809 -DE/DX = 0.0 ! ! D19 D(3,2,29,30) 127.5958 -DE/DX = 0.0 ! ! D20 D(3,2,29,34) -52.5591 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.4521 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) 174.5547 -DE/DX = 0.0 ! ! D23 D(18,3,4,5) 179.0682 -DE/DX = 0.0 ! ! D24 D(18,3,4,7) -5.925 -DE/DX = 0.0 ! ! D25 D(2,3,18,19) -52.5591 -DE/DX = 0.0 ! ! D26 D(2,3,18,23) 127.5958 -DE/DX = 0.0 ! ! D27 D(4,3,18,19) 127.9809 -DE/DX = 0.0 ! ! D28 D(4,3,18,23) -51.8642 -DE/DX = 0.0 ! ! D29 D(3,4,5,1) 0.1846 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -179.8154 -DE/DX = 0.0 ! ! D31 D(7,4,5,1) -175.367 -DE/DX = 0.0 ! ! D32 D(7,4,5,6) 4.633 -DE/DX = 0.0 ! ! D33 D(3,4,7,8) 145.8301 -DE/DX = 0.0 ! ! D34 D(3,4,7,12) -35.8349 -DE/DX = 0.0 ! ! D35 D(5,4,7,8) -39.829 -DE/DX = 0.0 ! ! D36 D(5,4,7,12) 138.506 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 179.3769 -DE/DX = 0.0 ! ! D38 D(4,7,8,17) -0.3989 -DE/DX = 0.0 ! ! D39 D(12,7,8,9) 0.9897 -DE/DX = 0.0 ! ! D40 D(12,7,8,17) -178.7861 -DE/DX = 0.0 ! ! D41 D(4,7,12,11) -179.2281 -DE/DX = 0.0 ! ! D42 D(4,7,12,13) -0.0482 -DE/DX = 0.0 ! ! D43 D(8,7,12,11) -0.8603 -DE/DX = 0.0 ! ! D44 D(8,7,12,13) 178.3196 -DE/DX = 0.0 ! ! D45 D(7,8,9,10) -0.4503 -DE/DX = 0.0 ! ! D46 D(7,8,9,16) 179.6715 -DE/DX = 0.0 ! ! D47 D(17,8,9,10) 179.3246 -DE/DX = 0.0 ! ! D48 D(17,8,9,16) -0.5536 -DE/DX = 0.0 ! ! D49 D(8,9,10,11) -0.2429 -DE/DX = 0.0 ! ! D50 D(8,9,10,15) -179.8507 -DE/DX = 0.0 ! ! D51 D(16,9,10,11) 179.6346 -DE/DX = 0.0 ! ! D52 D(16,9,10,15) 0.0267 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) 0.373 -DE/DX = 0.0 ! ! D54 D(9,10,11,14) -179.1519 -DE/DX = 0.0 ! ! D55 D(15,10,11,12) 179.9811 -DE/DX = 0.0 ! ! D56 D(15,10,11,14) 0.4561 -DE/DX = 0.0 ! ! D57 D(10,11,12,7) 0.1886 -DE/DX = 0.0 ! ! D58 D(10,11,12,13) -178.9891 -DE/DX = 0.0 ! ! D59 D(14,11,12,7) 179.7163 -DE/DX = 0.0 ! ! D60 D(14,11,12,13) 0.5385 -DE/DX = 0.0 ! ! D61 D(3,18,19,20) -178.9896 -DE/DX = 0.0 ! ! D62 D(3,18,19,28) 0.346 -DE/DX = 0.0 ! ! D63 D(23,18,19,20) 0.8579 -DE/DX = 0.0 ! ! D64 D(23,18,19,28) -179.8065 -DE/DX = 0.0 ! ! D65 D(3,18,23,22) 179.7306 -DE/DX = 0.0 ! ! D66 D(3,18,23,24) -0.4326 -DE/DX = 0.0 ! ! D67 D(19,18,23,22) -0.1188 -DE/DX = 0.0 ! ! D68 D(19,18,23,24) 179.718 -DE/DX = 0.0 ! ! D69 D(18,19,20,21) -0.9833 -DE/DX = 0.0 ! ! D70 D(18,19,20,27) 179.3357 -DE/DX = 0.0 ! ! D71 D(28,19,20,21) 179.682 -DE/DX = 0.0 ! ! D72 D(28,19,20,27) 0.001 -DE/DX = 0.0 ! ! D73 D(19,20,21,22) 0.3535 -DE/DX = 0.0 ! ! D74 D(19,20,21,26) -179.5044 -DE/DX = 0.0 ! ! D75 D(27,20,21,22) -179.9673 -DE/DX = 0.0 ! ! D76 D(27,20,21,26) 0.1748 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) 0.3836 -DE/DX = 0.0 ! ! D78 D(20,21,22,25) -179.7251 -DE/DX = 0.0 ! ! D79 D(26,21,22,23) -179.7585 -DE/DX = 0.0 ! ! D80 D(26,21,22,25) 0.1328 -DE/DX = 0.0 ! ! D81 D(21,22,23,18) -0.4995 -DE/DX = 0.0 ! ! D82 D(21,22,23,24) 179.6653 -DE/DX = 0.0 ! ! D83 D(25,22,23,18) 179.6087 -DE/DX = 0.0 ! ! D84 D(25,22,23,24) -0.2266 -DE/DX = 0.0 ! ! D85 D(2,29,30,31) 179.7306 -DE/DX = 0.0 ! ! D86 D(2,29,30,39) -0.4326 -DE/DX = 0.0 ! ! D87 D(34,29,30,31) -0.1188 -DE/DX = 0.0 ! ! D88 D(34,29,30,39) 179.718 -DE/DX = 0.0 ! ! D89 D(2,29,34,33) -178.9896 -DE/DX = 0.0 ! ! D90 D(2,29,34,35) 0.346 -DE/DX = 0.0 ! ! D91 D(30,29,34,33) 0.8579 -DE/DX = 0.0 ! ! D92 D(30,29,34,35) -179.8065 -DE/DX = 0.0 ! ! D93 D(29,30,31,32) -0.4995 -DE/DX = 0.0 ! ! D94 D(29,30,31,38) 179.6087 -DE/DX = 0.0 ! ! D95 D(39,30,31,32) 179.6653 -DE/DX = 0.0 ! ! D96 D(39,30,31,38) -0.2266 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) 0.3836 -DE/DX = 0.0 ! ! D98 D(30,31,32,37) -179.7585 -DE/DX = 0.0 ! ! D99 D(38,31,32,33) -179.7251 -DE/DX = 0.0 ! ! D100 D(38,31,32,37) 0.1328 -DE/DX = 0.0 ! ! D101 D(31,32,33,34) 0.3535 -DE/DX = 0.0 ! ! D102 D(31,32,33,36) -179.9673 -DE/DX = 0.0 ! ! D103 D(37,32,33,34) -179.5044 -DE/DX = 0.0 ! ! D104 D(37,32,33,36) 0.1748 -DE/DX = 0.0 ! ! D105 D(32,33,34,29) -0.9833 -DE/DX = 0.0 ! ! D106 D(32,33,34,35) 179.682 -DE/DX = 0.0 ! ! D107 D(36,33,34,29) 179.3357 -DE/DX = 0.0 ! ! D108 D(36,33,34,35) 0.001 -DE/DX = 0.0 ! ! D109 D(1,40,41,42) 179.3769 -DE/DX = 0.0 ! ! D110 D(1,40,41,50) -0.3989 -DE/DX = 0.0 ! ! D111 D(45,40,41,42) 0.9897 -DE/DX = 0.0 ! ! D112 D(45,40,41,50) -178.7861 -DE/DX = 0.0 ! ! D113 D(1,40,45,44) -179.2281 -DE/DX = 0.0 ! ! D114 D(1,40,45,46) -0.0482 -DE/DX = 0.0 ! ! D115 D(41,40,45,44) -0.8603 -DE/DX = 0.0 ! ! D116 D(41,40,45,46) 178.3196 -DE/DX = 0.0 ! ! D117 D(40,41,42,43) -0.4503 -DE/DX = 0.0 ! ! D118 D(40,41,42,49) 179.6715 -DE/DX = 0.0 ! ! D119 D(50,41,42,43) 179.3246 -DE/DX = 0.0 ! ! D120 D(50,41,42,49) -0.5536 -DE/DX = 0.0 ! ! D121 D(41,42,43,44) -0.2429 -DE/DX = 0.0 ! ! D122 D(41,42,43,48) -179.8507 -DE/DX = 0.0 ! ! D123 D(49,42,43,44) 179.6346 -DE/DX = 0.0 ! ! D124 D(49,42,43,48) 0.0267 -DE/DX = 0.0 ! ! D125 D(42,43,44,45) 0.373 -DE/DX = 0.0 ! ! D126 D(42,43,44,47) -179.1519 -DE/DX = 0.0 ! ! D127 D(48,43,44,45) 179.9811 -DE/DX = 0.0 ! ! D128 D(48,43,44,47) 0.4561 -DE/DX = 0.0 ! ! D129 D(43,44,45,40) 0.1886 -DE/DX = 0.0 ! ! D130 D(43,44,45,46) -178.9891 -DE/DX = 0.0 ! ! D131 D(47,44,45,40) 179.7163 -DE/DX = 0.0 ! ! D132 D(47,44,45,46) 0.5385 -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 0.144785D+01 0.368006D+01 0.122753D+02 x -0.489032D+00 -0.124299D+01 -0.414618D+01 y -0.790797D-02 -0.201001D-01 -0.670466D-01 z 0.136273D+01 0.346372D+01 0.115537D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.320796D+03 0.475371D+02 0.528921D+02 aniso 0.212405D+03 0.314752D+02 0.350209D+02 xx 0.399750D+03 0.592369D+02 0.659099D+02 yx -0.459124D+01 -0.680351D+00 -0.756992D+00 yy 0.179900D+03 0.266585D+02 0.296615D+02 zx 0.697055D+01 0.103293D+01 0.114929D+01 zy -0.281026D+01 -0.416438D+00 -0.463350D+00 zz 0.382737D+03 0.567158D+02 0.631048D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00040493 -0.00252487 0.00124510 6 0.86730239 0.01215392 2.41942404 6 3.74219968 0.01864038 2.41942404 6 4.60909714 0.03331917 0.00124510 6 2.30475103 0.01539715 -1.68946412 8 2.30475103 0.01539715 -3.98879242 6 7.18740479 0.24324651 -1.01187816 6 7.86473884 -1.05071016 -3.23609981 6 10.29790084 -0.84357175 -4.22429032 6 12.09919032 0.66777020 -3.03028731 6 11.44445374 1.98384178 -0.83688468 6 9.01837874 1.77863801 0.15965647 1 8.52016565 2.83287167 1.84613509 1 12.82444398 3.18701289 0.09425387 1 13.99361377 0.82998301 -3.80672661 1 10.78381698 -1.86655377 -5.93772042 1 6.47282705 -2.21254048 -4.18815177 6 5.27378989 -0.00885424 4.75389278 6 4.87364254 1.76678611 6.68930132 6 6.36151392 1.74042482 8.86408164 6 8.24698642 -0.08005074 9.16285935 6 8.64682032 -1.86991851 7.26404868 6 7.18243545 -1.83010398 5.07654790 1 7.50287596 -3.21641346 3.59842916 1 10.10482663 -3.29916448 7.48451891 1 9.39473247 -0.10743936 10.86546583 1 6.03806165 3.14056117 10.33101415 1 3.40525482 3.18346709 6.47743600 6 -0.66428782 0.03964853 4.75389278 6 -2.57293338 1.86089827 5.07654790 6 -4.03731825 1.90071281 7.26404868 6 -3.63748435 0.11084504 9.16285935 6 -1.75201185 -1.70963052 8.86408164 6 -0.26414047 -1.73599181 6.68930132 1 1.20424725 -3.15267280 6.47743600 1 -1.42855959 -3.10976687 10.33101415 1 -4.78523041 0.13823366 10.86546583 1 -5.49532457 3.32995877 7.48451891 1 -2.89337389 3.24720776 3.59842916 6 -2.57790273 -0.21245221 -1.01187816 6 -3.25523677 1.08150446 -3.23609981 6 -5.68839877 0.87436605 -4.22429032 6 -7.48968826 -0.63697590 -3.03028731 6 -6.83495167 -1.95304748 -0.83688468 6 -4.40887667 -1.74784371 0.15965647 1 -3.91066359 -2.80207737 1.84613509 1 -8.21494191 -3.15621859 0.09425387 1 -9.38411171 -0.79918871 -3.80672661 1 -6.17431492 1.89734806 -5.93772042 1 -1.86332498 2.24333478 -4.18815177 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.144785D+01 0.368006D+01 0.122753D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.144785D+01 0.368006D+01 0.122753D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.320796D+03 0.475371D+02 0.528921D+02 aniso 0.212405D+03 0.314752D+02 0.350209D+02 xx 0.402251D+03 0.596075D+02 0.663223D+02 yx -0.505938D+01 -0.749723D+00 -0.834179D+00 yy 0.179884D+03 0.266561D+02 0.296589D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.380252D+03 0.563475D+02 0.626951D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C29H20O1\AVANAARTSEN\09-Apr -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C29H20O\\0,1\C,-0.0000195902,-0.0013398871,0.0006852252\C,-0. 0004644352,-0.0009975734,1.3600955379\C,1.4314537819,0.0009890667,1.87 39665594\C,2.2954479897,0.015309942,0.824535459\C,1.4499075267,0.01187 1697,-0.4294800267\O,1.8608839726,0.0185174629,-1.5747048745\C,3.76062 25187,0.1280285952,0.7813771634\C,4.4961901262,-0.5506052133,-0.209114 2325\C,5.8846158594,-0.4393614444,-0.2658053378\C,6.5676242065,0.35603 70669,0.655217336\C,5.8488092838,1.0464511164,1.6344616564\C,4.4624198 743,0.9362033977,1.6965842656\H,3.9123038408,1.4894473666,2.4505651466 \H,6.3691167254,1.6797467842,2.3483668827\H,7.6498911102,0.4431665078, 0.60757032\H,6.4334085917,-0.9759839263,-1.0353175196\H,3.9736620484,- 1.1619581739,-0.9354471243\C,1.7770607717,-0.0210778115,3.3103670887\C ,1.2309331287,0.9131434635,4.2079454425\C,1.5833065118,0.8921598434,5. 5569991506\C,2.4699305364,-0.0729913015,6.0375542698\C,3.0093677957,-1 .0148469116,5.1581070456\C,2.6709593718,-0.9867192971,3.806954475\H,3. 0954561508,-1.7162003442,3.1240168103\H,3.6968802966,-1.7725301474,5.5 243861031\H,2.7372909107,-0.0929827759,7.0906365218\H,1.1593020922,1.6 289914859,6.2338669437\H,0.5367181821,1.6641580498,3.8440603579\C,-1.1 805861537,0.0075746397,2.2491494541\C,-2.1898259637,0.9713509802,2.073 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 3 hours 56 minutes 57.3 seconds. Elapsed time: 0 days 4 hours 43 minutes 42.0 seconds. File lengths (MBytes): RWF= 828 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 17:42:15 2019.