Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385348/Gau-547520.inp" -scrdir="/scratch/webmo-1704971/385348/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 547521. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C15H21O4(-1) conformer 2 ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 2 B3 3 A2 1 D1 0 C 4 B4 2 A3 3 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 2 D11 0 O 2 B14 3 A13 4 D12 0 C 15 B15 2 A14 3 D13 0 C 16 B16 15 A15 2 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 2 D18 0 H 16 B21 15 A20 2 D19 0 C 1 B22 2 A21 3 D20 0 C 23 B23 1 A22 2 D21 0 C 24 B24 23 A23 1 D22 0 H 25 B25 24 A24 23 D23 0 H 25 B26 24 A25 23 D24 0 H 25 B27 24 A26 23 D25 0 O 24 B28 23 A27 1 D26 0 C 29 B29 24 A28 23 D27 0 C 30 B30 29 A29 24 D28 0 O 24 B31 23 A30 1 D29 0 H 31 B32 32 A31 24 D30 0 H 31 B33 32 A32 24 D31 0 H 30 B34 31 A33 32 D32 0 H 30 B35 31 A34 32 D33 0 H 23 B36 1 A35 2 D34 0 H 23 B37 1 A36 2 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.5568 B2 1.27047 B3 1.54481 B4 1.39965 B5 1.38685 B6 1.39754 B7 1.3882 B8 1.39783 B9 1.08343 B10 1.08607 B11 1.08533 B12 1.08613 B13 1.08302 B14 1.67943 B15 1.39249 B16 1.52957 B17 1.0935 B18 1.09301 B19 1.09713 B20 1.10475 B21 1.10836 B22 1.52298 B23 1.52177 B24 1.52525 B25 1.09218 B26 1.09105 B27 1.09142 B28 1.44803 B29 1.4185 B30 1.52199 B31 1.44294 B32 1.09195 B33 1.09976 B34 1.09587 B35 1.09244 B36 1.09295 B37 1.09326 B38 1.09348 B39 1.09534 A1 115.37776 A2 114.20457 A3 116.86009 A4 121.34212 A5 120.36606 A6 119.04484 A7 120.2485 A8 118.74821 A9 120.01183 A10 120.49814 A11 119.87868 A12 116.84759 A13 107.26132 A14 120.734 A15 109.45059 A16 110.25764 A17 110.16193 A18 111.2073 A19 112.19027 A20 112.27274 A21 110.10166 A22 116.47401 A23 112.16169 A24 110.25281 A25 109.90927 A26 109.96701 A27 112.5786 A28 108.48056 A29 102.65332 A30 109.82349 A31 108.48755 A32 111.21932 A33 111.30011 A34 113.64878 A35 107.72827 A36 109.04634 A37 112.16321 A38 106.75949 D1 -134.41371 D2 -33.55104 D3 178.64008 D4 -0.83076 D5 0.31857 D6 0.42623 D7 179.77574 D8 -179.6926 D9 -179.4532 D10 179.61691 D11 -0.26559 D12 -110.91287 D13 0. D14 -167.25756 D15 -58.47016 D16 60.49402 D17 -178.91663 D18 -46.84289 D19 72.50928 D20 47.59795 D21 -172.54371 D22 -176.3115 D23 -176.02729 D24 -55.62408 D25 64.0567 D26 -55.48629 D27 107.62179 D28 28.55926 D29 61.57115 D30 148.96889 D31 -91.02461 D32 84.38204 D33 -151.44772 D34 -50.15087 D35 64.81906 D36 170.70533 D37 -71.48992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5568 estimate D2E/DX2 ! ! R2 R(1,23) 1.523 estimate D2E/DX2 ! ! R3 R(1,39) 1.0935 estimate D2E/DX2 ! ! R4 R(1,40) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.2705 estimate D2E/DX2 ! ! R6 R(2,4) 1.5448 estimate D2E/DX2 ! ! R7 R(2,15) 1.6794 estimate D2E/DX2 ! ! R8 R(4,5) 1.3996 estimate D2E/DX2 ! ! R9 R(4,9) 1.3956 estimate D2E/DX2 ! ! R10 R(5,6) 1.3868 estimate D2E/DX2 ! ! R11 R(5,14) 1.083 estimate D2E/DX2 ! ! R12 R(6,7) 1.3975 estimate D2E/DX2 ! ! R13 R(6,13) 1.0861 estimate D2E/DX2 ! ! R14 R(7,8) 1.3882 estimate D2E/DX2 ! ! R15 R(7,12) 1.0853 estimate D2E/DX2 ! ! R16 R(8,9) 1.3978 estimate D2E/DX2 ! ! R17 R(8,11) 1.0861 estimate D2E/DX2 ! ! R18 R(9,10) 1.0834 estimate D2E/DX2 ! ! R19 R(15,16) 1.3925 estimate D2E/DX2 ! ! R20 R(16,17) 1.5296 estimate D2E/DX2 ! ! R21 R(16,21) 1.1048 estimate D2E/DX2 ! ! R22 R(16,22) 1.1084 estimate D2E/DX2 ! ! R23 R(17,18) 1.0935 estimate D2E/DX2 ! ! R24 R(17,19) 1.093 estimate D2E/DX2 ! ! R25 R(17,20) 1.0971 estimate D2E/DX2 ! ! R26 R(23,24) 1.5218 estimate D2E/DX2 ! ! R27 R(23,37) 1.0929 estimate D2E/DX2 ! ! R28 R(23,38) 1.0933 estimate D2E/DX2 ! ! R29 R(24,25) 1.5253 estimate D2E/DX2 ! ! R30 R(24,29) 1.448 estimate D2E/DX2 ! ! R31 R(24,32) 1.4429 estimate D2E/DX2 ! ! R32 R(25,26) 1.0922 estimate D2E/DX2 ! ! R33 R(25,27) 1.0911 estimate D2E/DX2 ! ! R34 R(25,28) 1.0914 estimate D2E/DX2 ! ! R35 R(29,30) 1.4185 estimate D2E/DX2 ! ! R36 R(30,31) 1.522 estimate D2E/DX2 ! ! R37 R(30,35) 1.0959 estimate D2E/DX2 ! ! R38 R(30,36) 1.0924 estimate D2E/DX2 ! ! R39 R(31,32) 1.4161 estimate D2E/DX2 ! ! R40 R(31,33) 1.0919 estimate D2E/DX2 ! ! R41 R(31,34) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,23) 110.1017 estimate D2E/DX2 ! ! A2 A(2,1,39) 112.1632 estimate D2E/DX2 ! ! A3 A(2,1,40) 106.7595 estimate D2E/DX2 ! ! A4 A(23,1,39) 110.2052 estimate D2E/DX2 ! ! A5 A(23,1,40) 109.7575 estimate D2E/DX2 ! ! A6 A(39,1,40) 107.75 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.3778 estimate D2E/DX2 ! ! A8 A(1,2,4) 113.6405 estimate D2E/DX2 ! ! A9 A(1,2,15) 103.4739 estimate D2E/DX2 ! ! A10 A(3,2,4) 114.2046 estimate D2E/DX2 ! ! A11 A(3,2,15) 107.2613 estimate D2E/DX2 ! ! A12 A(4,2,15) 100.9088 estimate D2E/DX2 ! ! A13 A(2,4,5) 116.8601 estimate D2E/DX2 ! ! A14 A(2,4,9) 125.378 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.7304 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.3421 estimate D2E/DX2 ! ! A17 A(4,5,14) 116.8476 estimate D2E/DX2 ! ! A18 A(6,5,14) 121.8009 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.3661 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.8787 estimate D2E/DX2 ! ! A21 A(7,6,13) 119.7537 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.0448 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.4981 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.4566 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.2485 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.0118 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.7396 estimate D2E/DX2 ! ! A28 A(4,9,8) 121.2614 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.9888 estimate D2E/DX2 ! ! A30 A(8,9,10) 118.7482 estimate D2E/DX2 ! ! A31 A(2,15,16) 120.734 estimate D2E/DX2 ! ! A32 A(15,16,17) 109.4506 estimate D2E/DX2 ! ! A33 A(15,16,21) 112.1903 estimate D2E/DX2 ! ! A34 A(15,16,22) 112.2727 estimate D2E/DX2 ! ! A35 A(17,16,21) 108.4357 estimate D2E/DX2 ! ! A36 A(17,16,22) 108.2492 estimate D2E/DX2 ! ! A37 A(21,16,22) 106.0729 estimate D2E/DX2 ! ! A38 A(16,17,18) 110.2576 estimate D2E/DX2 ! ! A39 A(16,17,19) 110.1619 estimate D2E/DX2 ! ! A40 A(16,17,20) 111.2073 estimate D2E/DX2 ! ! A41 A(18,17,19) 107.8863 estimate D2E/DX2 ! ! A42 A(18,17,20) 108.5386 estimate D2E/DX2 ! ! A43 A(19,17,20) 108.7031 estimate D2E/DX2 ! ! A44 A(1,23,24) 116.474 estimate D2E/DX2 ! ! A45 A(1,23,37) 107.7283 estimate D2E/DX2 ! ! A46 A(1,23,38) 109.0463 estimate D2E/DX2 ! ! A47 A(24,23,37) 108.725 estimate D2E/DX2 ! ! A48 A(24,23,38) 108.111 estimate D2E/DX2 ! ! A49 A(37,23,38) 106.3028 estimate D2E/DX2 ! ! A50 A(23,24,25) 112.1617 estimate D2E/DX2 ! ! A51 A(23,24,29) 112.5786 estimate D2E/DX2 ! ! A52 A(23,24,32) 109.8235 estimate D2E/DX2 ! ! A53 A(25,24,29) 107.059 estimate D2E/DX2 ! ! A54 A(25,24,32) 109.5893 estimate D2E/DX2 ! ! A55 A(29,24,32) 105.3623 estimate D2E/DX2 ! ! A56 A(24,25,26) 110.2528 estimate D2E/DX2 ! ! A57 A(24,25,27) 109.9093 estimate D2E/DX2 ! ! A58 A(24,25,28) 109.967 estimate D2E/DX2 ! ! A59 A(26,25,27) 109.18 estimate D2E/DX2 ! ! A60 A(26,25,28) 108.7575 estimate D2E/DX2 ! ! A61 A(27,25,28) 108.7417 estimate D2E/DX2 ! ! A62 A(24,29,30) 108.4806 estimate D2E/DX2 ! ! A63 A(29,30,31) 102.6533 estimate D2E/DX2 ! ! A64 A(29,30,35) 111.0251 estimate D2E/DX2 ! ! A65 A(29,30,36) 108.5364 estimate D2E/DX2 ! ! A66 A(31,30,35) 111.3001 estimate D2E/DX2 ! ! A67 A(31,30,36) 113.6488 estimate D2E/DX2 ! ! A68 A(35,30,36) 109.4893 estimate D2E/DX2 ! ! A69 A(30,31,32) 102.8836 estimate D2E/DX2 ! ! A70 A(30,31,33) 113.7881 estimate D2E/DX2 ! ! A71 A(30,31,34) 111.2154 estimate D2E/DX2 ! ! A72 A(32,31,33) 108.4875 estimate D2E/DX2 ! ! A73 A(32,31,34) 111.2193 estimate D2E/DX2 ! ! A74 A(33,31,34) 109.1088 estimate D2E/DX2 ! ! A75 A(24,32,31) 108.6902 estimate D2E/DX2 ! ! D1 D(23,1,2,3) 47.598 estimate D2E/DX2 ! ! D2 D(23,1,2,4) -177.7341 estimate D2E/DX2 ! ! D3 D(23,1,2,15) -69.2338 estimate D2E/DX2 ! ! D4 D(39,1,2,3) 170.7053 estimate D2E/DX2 ! ! D5 D(39,1,2,4) -54.6267 estimate D2E/DX2 ! ! D6 D(39,1,2,15) 53.8735 estimate D2E/DX2 ! ! D7 D(40,1,2,3) -71.4899 estimate D2E/DX2 ! ! D8 D(40,1,2,4) 63.1781 estimate D2E/DX2 ! ! D9 D(40,1,2,15) 171.6783 estimate D2E/DX2 ! ! D10 D(2,1,23,24) -172.5437 estimate D2E/DX2 ! ! D11 D(2,1,23,37) -50.1509 estimate D2E/DX2 ! ! D12 D(2,1,23,38) 64.8191 estimate D2E/DX2 ! ! D13 D(39,1,23,24) 63.21 estimate D2E/DX2 ! ! D14 D(39,1,23,37) -174.3972 estimate D2E/DX2 ! ! D15 D(39,1,23,38) -59.4272 estimate D2E/DX2 ! ! D16 D(40,1,23,24) -55.3036 estimate D2E/DX2 ! ! D17 D(40,1,23,37) 67.0893 estimate D2E/DX2 ! ! D18 D(40,1,23,38) -177.9408 estimate D2E/DX2 ! ! D19 D(1,2,4,5) -168.7621 estimate D2E/DX2 ! ! D20 D(1,2,4,9) 9.1433 estimate D2E/DX2 ! ! D21 D(3,2,4,5) -33.551 estimate D2E/DX2 ! ! D22 D(3,2,4,9) 144.3543 estimate D2E/DX2 ! ! D23 D(15,2,4,5) 81.1543 estimate D2E/DX2 ! ! D24 D(15,2,4,9) -100.9403 estimate D2E/DX2 ! ! D25 D(1,2,15,16) 122.4083 estimate D2E/DX2 ! ! D26 D(3,2,15,16) 0.0 estimate D2E/DX2 ! ! D27 D(4,2,15,16) -119.8096 estimate D2E/DX2 ! ! D28 D(2,4,5,6) 178.6401 estimate D2E/DX2 ! ! D29 D(2,4,5,14) -0.2656 estimate D2E/DX2 ! ! D30 D(9,4,5,6) 0.5695 estimate D2E/DX2 ! ! D31 D(9,4,5,14) -178.3362 estimate D2E/DX2 ! ! D32 D(2,4,9,8) -177.703 estimate D2E/DX2 ! ! D33 D(2,4,9,10) 1.8297 estimate D2E/DX2 ! ! D34 D(5,4,9,8) 0.1858 estimate D2E/DX2 ! ! D35 D(5,4,9,10) 179.7186 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -0.8308 estimate D2E/DX2 ! ! D37 D(4,5,6,13) 179.6169 estimate D2E/DX2 ! ! D38 D(14,5,6,7) 178.0204 estimate D2E/DX2 ! ! D39 D(14,5,6,13) -1.5319 estimate D2E/DX2 ! ! D40 D(5,6,7,8) 0.3186 estimate D2E/DX2 ! ! D41 D(5,6,7,12) -179.4532 estimate D2E/DX2 ! ! D42 D(13,6,7,8) 179.8715 estimate D2E/DX2 ! ! D43 D(13,6,7,12) 0.0997 estimate D2E/DX2 ! ! D44 D(6,7,8,9) 0.4262 estimate D2E/DX2 ! ! D45 D(6,7,8,11) -179.6926 estimate D2E/DX2 ! ! D46 D(12,7,8,9) -179.8019 estimate D2E/DX2 ! ! D47 D(12,7,8,11) 0.0793 estimate D2E/DX2 ! ! D48 D(7,8,9,4) -0.6859 estimate D2E/DX2 ! ! D49 D(7,8,9,10) 179.7757 estimate D2E/DX2 ! ! D50 D(11,8,9,4) 179.4326 estimate D2E/DX2 ! ! D51 D(11,8,9,10) -0.1058 estimate D2E/DX2 ! ! D52 D(2,15,16,17) -167.2576 estimate D2E/DX2 ! ! D53 D(2,15,16,21) -46.8429 estimate D2E/DX2 ! ! D54 D(2,15,16,22) 72.5093 estimate D2E/DX2 ! ! D55 D(15,16,17,18) -58.4702 estimate D2E/DX2 ! ! D56 D(15,16,17,19) 60.494 estimate D2E/DX2 ! ! D57 D(15,16,17,20) -178.9166 estimate D2E/DX2 ! ! D58 D(21,16,17,18) 178.8508 estimate D2E/DX2 ! ! D59 D(21,16,17,19) -62.185 estimate D2E/DX2 ! ! D60 D(21,16,17,20) 58.4043 estimate D2E/DX2 ! ! D61 D(22,16,17,18) 64.1923 estimate D2E/DX2 ! ! D62 D(22,16,17,19) -176.8435 estimate D2E/DX2 ! ! D63 D(22,16,17,20) -56.2542 estimate D2E/DX2 ! ! D64 D(1,23,24,25) -176.3115 estimate D2E/DX2 ! ! D65 D(1,23,24,29) -55.4863 estimate D2E/DX2 ! ! D66 D(1,23,24,32) 61.5711 estimate D2E/DX2 ! ! D67 D(37,23,24,25) 61.8182 estimate D2E/DX2 ! ! D68 D(37,23,24,29) -177.3565 estimate D2E/DX2 ! ! D69 D(37,23,24,32) -60.2991 estimate D2E/DX2 ! ! D70 D(38,23,24,25) -53.1879 estimate D2E/DX2 ! ! D71 D(38,23,24,29) 67.6373 estimate D2E/DX2 ! ! D72 D(38,23,24,32) -175.3053 estimate D2E/DX2 ! ! D73 D(23,24,25,26) -176.0273 estimate D2E/DX2 ! ! D74 D(23,24,25,27) -55.6241 estimate D2E/DX2 ! ! D75 D(23,24,25,28) 64.0567 estimate D2E/DX2 ! ! D76 D(29,24,25,26) 60.0106 estimate D2E/DX2 ! ! D77 D(29,24,25,27) -179.5862 estimate D2E/DX2 ! ! D78 D(29,24,25,28) -59.9054 estimate D2E/DX2 ! ! D79 D(32,24,25,26) -53.7767 estimate D2E/DX2 ! ! D80 D(32,24,25,27) 66.6266 estimate D2E/DX2 ! ! D81 D(32,24,25,28) -173.6927 estimate D2E/DX2 ! ! D82 D(23,24,29,30) 107.6218 estimate D2E/DX2 ! ! D83 D(25,24,29,30) -128.6721 estimate D2E/DX2 ! ! D84 D(32,24,29,30) -12.0562 estimate D2E/DX2 ! ! D85 D(23,24,32,31) -132.701 estimate D2E/DX2 ! ! D86 D(25,24,32,31) 103.6637 estimate D2E/DX2 ! ! D87 D(29,24,32,31) -11.2144 estimate D2E/DX2 ! ! D88 D(24,29,30,31) 28.5593 estimate D2E/DX2 ! ! D89 D(24,29,30,35) -90.4624 estimate D2E/DX2 ! ! D90 D(24,29,30,36) 149.1489 estimate D2E/DX2 ! ! D91 D(29,30,31,32) -34.447 estimate D2E/DX2 ! ! D92 D(29,30,31,33) -151.5965 estimate D2E/DX2 ! ! D93 D(29,30,31,34) 84.7011 estimate D2E/DX2 ! ! D94 D(35,30,31,32) 84.382 estimate D2E/DX2 ! ! D95 D(35,30,31,33) -32.7675 estimate D2E/DX2 ! ! D96 D(35,30,31,34) -156.4699 estimate D2E/DX2 ! ! D97 D(36,30,31,32) -151.4477 estimate D2E/DX2 ! ! D98 D(36,30,31,33) 91.4028 estimate D2E/DX2 ! ! D99 D(36,30,31,34) -32.2997 estimate D2E/DX2 ! ! D100 D(30,31,32,24) 28.1207 estimate D2E/DX2 ! ! D101 D(33,31,32,24) 148.9689 estimate D2E/DX2 ! ! D102 D(34,31,32,24) -91.0246 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 228 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.556800 3 8 0 1.147873 0.000000 2.101304 4 6 0 -0.994861 1.006458 2.176264 5 6 0 -0.883810 1.240259 3.551768 6 6 0 -1.710904 2.146302 4.198564 7 6 0 -2.670619 2.864518 3.480070 8 6 0 -2.787378 2.652470 2.113138 9 6 0 -1.960535 1.726175 1.471092 10 1 0 -2.074948 1.577296 0.404058 11 1 0 -3.524488 3.205751 1.538587 12 1 0 -3.313042 3.580571 3.982562 13 1 0 -1.608216 2.304686 5.268161 14 1 0 -0.111521 0.694706 4.079842 15 8 0 -0.737185 -1.457368 1.948110 16 6 0 -0.080391 -2.397643 2.737751 17 6 0 -0.829154 -3.729810 2.672437 18 1 0 -1.860324 -3.601644 3.013031 19 1 0 -0.858692 -4.095282 1.642763 20 1 0 -0.345821 -4.487987 3.301130 21 1 0 0.960553 -2.565414 2.407950 22 1 0 -0.019361 -2.085487 3.799492 23 6 0 0.964431 -1.056111 -0.523429 24 6 0 1.211528 -1.064553 -2.024981 25 6 0 2.118925 -2.213650 -2.452304 26 1 0 2.332232 -2.149425 -3.521524 27 1 0 3.056942 -2.172760 -1.896568 28 1 0 1.631843 -3.168824 -2.248353 29 8 0 -0.012666 -1.183200 -2.789229 30 6 0 -0.286205 0.068793 -3.397376 31 6 0 1.103095 0.665369 -3.571745 32 8 0 1.796017 0.190420 -2.431776 33 1 0 1.118721 1.757099 -3.556510 34 1 0 1.574516 0.311484 -4.500188 35 1 0 -0.909132 0.693804 -2.747558 36 1 0 -0.807943 -0.109789 -4.340415 37 1 0 1.919968 -0.917235 -0.011376 38 1 0 0.601674 -2.045730 -0.233137 39 1 0 -0.999394 -0.163562 -0.412513 40 1 0 0.332968 0.994554 -0.315846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556800 0.000000 3 O 2.394387 1.270471 0.000000 4 C 2.595926 1.544812 2.368520 0.000000 5 C 3.864508 2.509833 2.787441 1.399646 0.000000 6 C 5.016148 3.809557 4.144601 2.429333 1.386846 7 C 5.239137 4.363100 4.968636 2.821429 2.415790 8 C 4.389810 3.887748 4.745729 2.434432 2.772646 9 C 2.997914 2.613565 3.610962 1.395630 2.392627 10 H 2.637524 2.849927 3.969267 2.152476 3.382378 11 H 5.006606 4.764366 5.694246 3.412115 3.858657 12 H 6.297423 5.448032 6.021576 3.906754 3.400560 13 H 5.970884 4.655335 4.789216 3.409022 2.145641 14 H 4.140068 2.619312 2.446079 2.121578 1.083015 15 O 2.542144 1.679431 2.387641 2.487749 3.141721 16 C 3.640115 2.673911 2.768102 3.569234 3.813455 17 C 4.662713 3.980405 4.259848 4.765069 5.047554 18 H 5.050842 4.307349 4.780412 4.762753 4.968687 19 H 4.495259 4.185221 4.583437 5.131366 5.666827 20 H 5.582032 4.827454 4.879829 5.645840 5.758912 21 H 3.647223 2.868531 2.590458 4.078676 4.380998 22 H 4.334255 3.062564 2.931814 3.625824 3.445175 23 C 1.522982 2.524450 2.835180 3.921907 5.029567 24 C 2.588749 3.928133 4.261872 5.177615 6.387702 25 C 3.924778 5.046088 5.155437 6.441149 7.549489 26 H 4.739248 5.987379 6.135057 7.313955 8.477285 27 H 4.202708 5.098189 4.934411 6.566011 7.540729 28 H 4.214196 5.213784 5.403257 6.626447 7.707784 29 O 3.029838 4.504230 5.163731 5.515018 6.843997 30 C 3.410104 4.962913 5.683027 5.696215 7.072487 31 C 3.796959 5.287864 5.712110 6.128407 7.417731 32 O 3.029104 4.378433 4.583139 5.448757 6.639762 33 H 4.121613 5.521310 5.924449 6.155922 7.403031 34 H 4.777846 6.266037 6.622593 7.187468 8.469946 35 H 2.976065 4.453693 5.312635 4.934483 6.323034 36 H 4.416337 5.953316 6.732980 6.614231 8.007181 37 H 2.127846 2.643250 2.429170 4.120994 5.021150 38 H 2.145082 2.784043 3.151660 4.203569 5.227800 39 H 1.093484 2.214437 3.310103 2.840903 4.207089 40 H 1.095337 2.146347 2.737849 2.823806 4.061940 6 7 8 9 10 6 C 0.000000 7 C 1.397541 0.000000 8 C 2.400834 1.388201 0.000000 9 C 2.770906 2.415789 1.397825 0.000000 10 H 3.854162 3.387273 2.141147 1.083428 0.000000 11 H 3.389247 2.148229 1.086075 2.153985 2.457679 12 H 2.161164 1.085327 2.152310 3.402284 4.283885 13 H 1.086126 2.153922 3.386082 3.857012 4.940287 14 H 2.163158 3.408342 3.854994 3.359815 4.259742 15 O 4.358796 4.976321 4.595791 3.443701 3.658264 16 C 5.043806 5.911909 5.763815 4.705873 5.022402 17 C 6.134756 6.894087 6.699325 5.700090 5.904483 18 H 5.870835 6.533450 6.386171 5.547366 5.802950 19 H 6.798217 7.422776 7.033722 5.927300 5.932269 20 H 6.832469 7.713368 7.639284 6.676238 6.940502 21 H 5.704669 6.619594 6.431191 5.275244 5.512885 22 H 4.574780 5.624389 5.740553 4.870151 5.400962 23 C 6.301593 6.679291 5.897553 4.502738 4.127092 24 C 7.588327 7.798350 6.850660 5.483856 4.866264 25 C 8.826710 9.160818 8.282162 6.896177 6.333928 26 H 9.715965 9.959442 9.001002 7.640310 6.980106 27 H 8.862126 9.332061 8.574186 7.191516 6.759593 28 H 8.999292 9.366282 8.511145 7.120426 6.580368 29 O 7.924572 7.921670 6.815027 5.514435 4.697917 30 C 8.002756 7.797485 6.580047 5.408538 4.463864 31 C 8.395800 8.294895 7.169536 5.995110 5.170936 32 O 7.751476 7.877282 6.908361 5.630507 4.994972 33 H 8.264346 8.068391 6.942924 5.895723 5.090967 34 H 9.477806 9.392746 8.260897 7.081957 6.242795 35 H 7.141512 6.826287 5.566915 4.468585 3.474531 36 H 8.878032 8.571818 7.293599 6.202649 5.192455 37 H 6.347604 6.896763 6.278174 4.923782 4.728067 38 H 6.523888 6.971826 6.250102 4.867913 4.549356 39 H 5.206125 5.207155 4.183997 2.835994 2.203222 40 H 5.087615 5.189150 4.287797 2.998094 2.579904 11 12 13 14 15 11 H 0.000000 12 H 2.481575 0.000000 13 H 4.288792 2.487384 0.000000 14 H 4.940817 4.311313 2.498847 0.000000 15 O 5.448068 6.012891 5.092592 3.093082 0.000000 16 C 6.685643 6.909314 5.554199 3.371172 1.392490 17 C 7.526782 7.831206 6.615124 4.698098 2.386859 18 H 7.161289 7.391521 6.327236 4.759729 2.644507 19 H 7.773185 8.391496 7.393571 5.426011 2.658306 20 H 8.509059 8.623826 7.183542 5.246103 3.341928 21 H 7.360552 7.649585 6.204616 3.817453 2.078830 22 H 6.737567 6.556375 4.894392 2.795812 2.082647 23 C 6.524244 7.752389 7.173283 5.041144 3.027377 24 C 7.305092 8.839654 8.514262 6.489554 4.442662 25 C 8.783236 10.221876 9.690848 7.490150 5.300280 26 H 9.411897 11.000603 10.612484 8.475953 6.310084 27 H 9.167545 10.403926 9.651143 7.347040 5.448737 28 H 9.031272 10.432187 9.846588 7.616576 5.113871 29 O 7.094066 8.913088 8.923714 7.121828 4.800258 30 C 6.685111 8.715378 9.046462 7.505403 5.577345 31 C 7.347351 9.223244 9.390555 7.747447 6.193662 32 O 7.291349 8.873519 8.680320 6.803982 5.321252 33 H 7.044003 8.933262 9.252613 7.807435 6.639128 34 H 8.416853 10.321443 10.465337 8.752513 7.074839 35 H 5.614357 7.707575 8.205816 6.873833 5.167824 36 H 7.275650 9.442787 9.939561 8.487223 6.431682 37 H 7.003106 7.972840 7.120560 4.843899 3.345414 38 H 6.909578 8.046886 7.353504 5.159498 2.626129 39 H 4.640599 6.219982 6.223582 4.658991 2.704668 40 H 4.817497 6.201385 6.055227 4.428267 3.504660 16 17 18 19 20 16 C 0.000000 17 C 1.529568 0.000000 18 H 2.166462 1.093500 0.000000 19 H 2.164885 1.093010 1.767648 0.000000 20 H 2.181144 1.097132 1.778293 1.779729 0.000000 21 H 1.104754 2.151469 3.065492 2.497130 2.490115 22 H 1.108359 2.151700 2.511254 3.065164 2.475267 23 C 3.677860 4.536427 5.192834 4.153640 5.302998 24 C 5.111732 5.773536 6.422980 5.188784 6.520176 25 C 5.639815 6.103514 6.901510 5.401511 6.659548 26 H 6.712740 7.131419 7.898536 6.374811 7.693468 27 H 5.600923 6.196931 7.094038 5.617397 6.629867 28 H 5.328011 5.530406 6.329671 4.711887 6.037227 29 O 5.659237 6.081256 6.552018 5.370152 6.937225 30 C 6.615546 7.181003 7.552700 6.562794 8.101715 31 C 7.112835 7.876610 8.387403 7.328267 8.711650 32 O 6.078074 6.950735 7.575916 6.482020 7.703322 33 H 7.636587 8.526439 8.986084 8.074216 9.390059 34 H 7.903533 8.576493 9.141070 7.942036 9.358588 35 H 6.350785 6.996506 7.248450 6.497139 7.984667 36 H 7.474225 7.892091 8.208150 7.189239 8.819036 37 H 3.708199 4.761418 5.535675 4.533995 5.371850 38 H 3.068425 3.650446 4.361182 3.138843 4.399251 39 H 3.969867 4.718477 4.929093 4.438736 5.737504 40 H 4.582829 5.709638 6.084159 5.582350 6.603145 21 22 23 24 25 21 H 0.000000 22 H 1.768318 0.000000 23 C 3.297119 4.551385 0.000000 24 C 4.686838 6.040023 1.521771 0.000000 25 C 5.008756 6.608604 2.528500 1.525253 0.000000 26 H 6.100263 7.689691 3.472001 2.161612 1.092180 27 H 4.803946 6.474284 2.740624 2.156424 1.091050 28 H 4.742984 6.362116 2.807911 2.157433 1.091422 29 O 5.465193 6.650219 2.470773 1.448034 2.391448 30 C 6.495788 7.517116 3.330026 2.326187 3.447805 31 C 6.798164 7.947468 3.503562 2.323115 3.251739 32 O 5.631658 6.877794 2.426348 1.442937 2.425746 33 H 7.367762 8.376840 4.139751 3.211840 4.241053 34 H 7.508386 8.784679 4.249368 2.855151 3.296439 35 H 6.379458 7.167985 3.393993 2.848006 4.208277 36 H 7.395817 8.413283 4.313493 3.217309 4.069122 37 H 3.080602 4.432665 1.092949 2.139672 2.770994 38 H 2.715549 4.080363 1.093256 2.131979 2.693501 39 H 4.191098 4.732361 2.159989 2.880975 4.252943 40 H 4.526179 5.152358 2.155704 2.816547 4.248137 26 27 28 29 30 26 H 0.000000 27 H 1.779391 0.000000 28 H 1.775016 1.773923 0.000000 29 O 2.639772 3.346426 2.634324 0.000000 30 C 3.433966 4.295768 3.934632 1.418504 0.000000 31 C 3.071867 3.831280 4.090474 2.296619 1.521993 32 O 2.636276 2.731483 3.368251 2.299116 2.298440 33 H 4.090815 4.685713 5.122430 3.242547 2.202162 34 H 2.754631 3.892029 4.145671 2.771391 2.176551 35 H 4.380573 4.967003 4.650339 2.080512 1.095874 36 H 3.832936 5.016530 4.437001 2.047158 1.092440 37 H 3.742913 2.534364 3.186964 3.394448 4.159862 38 H 3.717401 2.968414 2.526596 2.766763 3.907934 39 H 4.970849 4.763734 4.396058 2.768045 3.077667 40 H 4.915083 4.466609 4.770260 3.313563 3.276620 31 32 33 34 35 31 C 0.000000 32 O 1.416067 0.000000 33 H 1.091949 2.044075 0.000000 34 H 1.099762 2.083758 1.785520 0.000000 35 H 2.174661 2.769647 2.428412 3.063721 0.000000 36 H 2.200861 3.242474 2.794962 2.424688 1.786952 37 H 3.980973 2.664695 4.512431 4.666746 4.252757 38 H 4.329871 3.355717 5.076776 4.970976 4.013713 39 H 3.884371 3.466562 4.249713 4.853841 2.489108 40 H 3.361895 2.695238 3.420641 4.417776 2.747087 36 37 38 39 40 36 H 0.000000 37 H 5.180160 0.000000 38 H 4.754432 1.749451 0.000000 39 H 3.932933 3.041646 2.477530 0.000000 40 H 4.326478 2.503240 3.053256 1.767983 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446393 -0.276361 -0.078394 2 6 0 -0.907620 0.349811 -0.523569 3 8 0 -0.922307 0.837973 -1.696420 4 6 0 -2.135344 -0.525029 -0.186236 5 6 0 -3.354934 -0.152653 -0.763248 6 6 0 -4.510304 -0.888292 -0.545766 7 6 0 -4.476894 -2.037944 0.248151 8 6 0 -3.273335 -2.427462 0.819836 9 6 0 -2.116336 -1.672047 0.608605 10 1 0 -1.190952 -1.996295 1.069413 11 1 0 -3.228399 -3.321052 1.435496 12 1 0 -5.377953 -2.620181 0.412553 13 1 0 -5.445355 -0.574175 -1.000385 14 1 0 -3.347618 0.723653 -1.399609 15 8 0 -1.120963 1.624132 0.549314 16 6 0 -1.273098 2.927895 0.084467 17 6 0 -1.130153 3.905035 1.252519 18 1 0 -1.875703 3.686812 2.022113 19 1 0 -0.140658 3.807402 1.706433 20 1 0 -1.264342 4.942231 0.920985 21 1 0 -0.521567 3.187803 -0.682429 22 1 0 -2.262466 3.092996 -0.387077 23 6 0 1.592793 0.673913 -0.398114 24 6 0 2.999982 0.135373 -0.184615 25 6 0 4.066900 1.193223 -0.447363 26 1 0 5.063536 0.756340 -0.354054 27 1 0 3.946717 1.600507 -1.452384 28 1 0 3.971182 2.006382 0.274310 29 8 0 3.209609 -0.354066 1.161977 30 6 0 3.266909 -1.770838 1.121624 31 6 0 3.801347 -2.043184 -0.277185 32 8 0 3.224313 -1.001858 -1.043944 33 1 0 3.478440 -2.999583 -0.693578 34 1 0 4.899715 -1.992891 -0.300351 35 1 0 2.271851 -2.208673 1.259827 36 1 0 3.930206 -2.114434 1.918746 37 1 0 1.489254 0.981017 -1.441907 38 1 0 1.481650 1.581436 0.201266 39 1 0 0.452968 -0.531865 0.984801 40 1 0 0.566425 -1.205515 -0.645870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311119 0.2194471 0.1750491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1490.6932457727 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.27D-06 NBF= 639 NBsUse= 637 1.00D-06 EigRej= 9.67D-07 NBFU= 637 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -885.412297358 A.U. after 17 cycles NFock= 17 Conv=0.88D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02994 -19.02916 -18.91614 -18.86960 -10.16713 Alpha occ. eigenvalues -- -10.13113 -10.12809 -10.09507 -10.06198 -10.05383 Alpha occ. eigenvalues -- -10.05324 -10.05240 -10.04982 -10.04373 -10.03771 Alpha occ. eigenvalues -- -10.03514 -10.02842 -10.02727 -10.01732 -0.98672 Alpha occ. eigenvalues -- -0.89482 -0.83454 -0.77982 -0.72830 -0.70293 Alpha occ. eigenvalues -- -0.63216 -0.62090 -0.61960 -0.61188 -0.59425 Alpha occ. eigenvalues -- -0.54074 -0.52928 -0.48744 -0.47743 -0.46065 Alpha occ. eigenvalues -- -0.45033 -0.42103 -0.41008 -0.39505 -0.37815 Alpha occ. eigenvalues -- -0.37031 -0.33535 -0.33346 -0.33127 -0.32588 Alpha occ. eigenvalues -- -0.32107 -0.31285 -0.30466 -0.29701 -0.29531 Alpha occ. eigenvalues -- -0.29273 -0.28860 -0.26853 -0.25365 -0.24915 Alpha occ. eigenvalues -- -0.24787 -0.24123 -0.23529 -0.22875 -0.22692 Alpha occ. eigenvalues -- -0.22128 -0.20860 -0.20382 -0.19535 -0.17503 Alpha occ. eigenvalues -- -0.15674 -0.15206 -0.13074 -0.12414 -0.07756 Alpha occ. eigenvalues -- -0.05615 -0.04947 Alpha virt. eigenvalues -- 0.08110 0.09406 0.09791 0.10653 0.10903 Alpha virt. eigenvalues -- 0.11151 0.11334 0.11551 0.12153 0.12650 Alpha virt. eigenvalues -- 0.13125 0.13760 0.14092 0.14526 0.14995 Alpha virt. eigenvalues -- 0.15239 0.16016 0.16268 0.16503 0.17040 Alpha virt. eigenvalues -- 0.17638 0.17963 0.18477 0.18654 0.18966 Alpha virt. eigenvalues -- 0.19682 0.20141 0.20561 0.20790 0.21558 Alpha virt. eigenvalues -- 0.22289 0.22488 0.22772 0.23204 0.23535 Alpha virt. eigenvalues -- 0.23873 0.24283 0.24499 0.24831 0.25216 Alpha virt. eigenvalues -- 0.25408 0.25763 0.26262 0.26596 0.26944 Alpha virt. eigenvalues -- 0.27274 0.27499 0.27692 0.28066 0.28366 Alpha virt. eigenvalues -- 0.28495 0.28799 0.29027 0.29665 0.29757 Alpha virt. eigenvalues -- 0.30227 0.30511 0.30809 0.31140 0.31764 Alpha virt. eigenvalues -- 0.32104 0.32404 0.32633 0.33066 0.33366 Alpha virt. eigenvalues -- 0.33410 0.34064 0.34210 0.34646 0.34761 Alpha virt. eigenvalues -- 0.35040 0.35464 0.35913 0.36037 0.36687 Alpha virt. eigenvalues -- 0.37118 0.37537 0.37659 0.38096 0.38468 Alpha virt. eigenvalues -- 0.39224 0.39400 0.40026 0.40398 0.41067 Alpha virt. eigenvalues -- 0.41215 0.41289 0.41923 0.42065 0.42318 Alpha virt. eigenvalues -- 0.42782 0.43817 0.44148 0.44514 0.44792 Alpha virt. eigenvalues -- 0.45182 0.45703 0.46098 0.47039 0.47663 Alpha virt. eigenvalues -- 0.47929 0.48801 0.49016 0.49559 0.50439 Alpha virt. eigenvalues -- 0.50716 0.51743 0.51890 0.53217 0.53881 Alpha virt. eigenvalues -- 0.54428 0.54764 0.55755 0.56131 0.56309 Alpha virt. eigenvalues -- 0.56880 0.57847 0.58777 0.59024 0.60707 Alpha virt. eigenvalues -- 0.60878 0.61829 0.62065 0.62211 0.62651 Alpha virt. eigenvalues -- 0.62786 0.62971 0.63545 0.64589 0.65117 Alpha virt. eigenvalues -- 0.66098 0.66878 0.67079 0.67285 0.67607 Alpha virt. eigenvalues -- 0.68288 0.68674 0.69366 0.69777 0.70218 Alpha virt. eigenvalues -- 0.70297 0.71586 0.71943 0.72585 0.72739 Alpha virt. eigenvalues -- 0.73000 0.73825 0.74111 0.74501 0.75257 Alpha virt. eigenvalues -- 0.75386 0.75905 0.76485 0.76675 0.77359 Alpha virt. eigenvalues -- 0.77505 0.77919 0.78256 0.78510 0.79272 Alpha virt. eigenvalues -- 0.80119 0.80637 0.80918 0.82239 0.82963 Alpha virt. eigenvalues -- 0.83373 0.84271 0.84554 0.84919 0.85239 Alpha virt. eigenvalues -- 0.85776 0.86361 0.86918 0.88340 0.88838 Alpha virt. eigenvalues -- 0.89454 0.89536 0.90080 0.90335 0.90794 Alpha virt. eigenvalues -- 0.91200 0.91702 0.92676 0.93047 0.93676 Alpha virt. eigenvalues -- 0.94145 0.94939 0.95643 0.96179 0.97486 Alpha virt. eigenvalues -- 0.99010 0.99735 1.00136 1.00403 1.01456 Alpha virt. eigenvalues -- 1.02349 1.03216 1.03790 1.05027 1.05969 Alpha virt. eigenvalues -- 1.07818 1.08209 1.08432 1.09763 1.10436 Alpha virt. eigenvalues -- 1.11107 1.11783 1.11835 1.13223 1.13853 Alpha virt. eigenvalues -- 1.15919 1.16722 1.17470 1.18102 1.18819 Alpha virt. eigenvalues -- 1.19711 1.21881 1.22374 1.22657 1.23799 Alpha virt. eigenvalues -- 1.23901 1.24879 1.26166 1.27199 1.27972 Alpha virt. eigenvalues -- 1.29391 1.30212 1.30998 1.31403 1.31746 Alpha virt. eigenvalues -- 1.32101 1.34415 1.34688 1.34965 1.35471 Alpha virt. eigenvalues -- 1.36065 1.37045 1.37227 1.38211 1.38460 Alpha virt. eigenvalues -- 1.39301 1.40195 1.40463 1.41115 1.41593 Alpha virt. eigenvalues -- 1.42938 1.43324 1.44430 1.45313 1.45925 Alpha virt. eigenvalues -- 1.46470 1.47314 1.48097 1.48556 1.49856 Alpha virt. eigenvalues -- 1.50447 1.51405 1.51860 1.52034 1.53030 Alpha virt. eigenvalues -- 1.54786 1.54846 1.55700 1.57177 1.58194 Alpha virt. eigenvalues -- 1.59206 1.59307 1.60450 1.60799 1.61524 Alpha virt. eigenvalues -- 1.62777 1.63514 1.64710 1.65309 1.65650 Alpha virt. eigenvalues -- 1.67256 1.68366 1.69573 1.70062 1.71147 Alpha virt. eigenvalues -- 1.72271 1.73453 1.75792 1.76427 1.77993 Alpha virt. eigenvalues -- 1.79133 1.79650 1.80532 1.81409 1.83186 Alpha virt. eigenvalues -- 1.84839 1.87018 1.88666 1.90510 1.90957 Alpha virt. eigenvalues -- 1.91640 1.91889 1.92742 1.92953 1.94139 Alpha virt. eigenvalues -- 1.95356 1.96493 1.96797 1.98177 1.99019 Alpha virt. eigenvalues -- 2.00600 2.01884 2.03136 2.04893 2.05823 Alpha virt. eigenvalues -- 2.06103 2.07032 2.09212 2.11803 2.13091 Alpha virt. eigenvalues -- 2.14037 2.17207 2.17397 2.18945 2.21359 Alpha virt. eigenvalues -- 2.24779 2.26163 2.27388 2.29416 2.30047 Alpha virt. eigenvalues -- 2.30594 2.31763 2.32766 2.33211 2.33931 Alpha virt. eigenvalues -- 2.35138 2.35685 2.36512 2.37269 2.37693 Alpha virt. eigenvalues -- 2.38801 2.39349 2.39956 2.42886 2.43712 Alpha virt. eigenvalues -- 2.44916 2.45179 2.45835 2.47210 2.47679 Alpha virt. eigenvalues -- 2.48615 2.49238 2.49320 2.50992 2.53622 Alpha virt. eigenvalues -- 2.53998 2.54818 2.55364 2.56016 2.59588 Alpha virt. eigenvalues -- 2.60095 2.61179 2.62236 2.63224 2.64296 Alpha virt. eigenvalues -- 2.65279 2.66742 2.67625 2.68353 2.73735 Alpha virt. eigenvalues -- 2.74364 2.77951 2.78187 2.79111 2.79698 Alpha virt. eigenvalues -- 2.81238 2.82446 2.82942 2.83471 2.86108 Alpha virt. eigenvalues -- 2.86393 2.87449 2.88340 2.88833 2.89146 Alpha virt. eigenvalues -- 2.89703 2.91429 2.93566 2.95279 2.96815 Alpha virt. eigenvalues -- 2.97545 2.98119 3.00016 3.01439 3.02302 Alpha virt. eigenvalues -- 3.03302 3.04951 3.05137 3.06749 3.09496 Alpha virt. eigenvalues -- 3.11041 3.13560 3.15056 3.20246 3.21598 Alpha virt. eigenvalues -- 3.23623 3.24204 3.25685 3.26164 3.28672 Alpha virt. eigenvalues -- 3.30161 3.31566 3.33711 3.36016 3.37167 Alpha virt. eigenvalues -- 3.38382 3.39141 3.39989 3.41187 3.41451 Alpha virt. eigenvalues -- 3.43328 3.43691 3.43983 3.44861 3.45521 Alpha virt. eigenvalues -- 3.46069 3.46784 3.47169 3.49073 3.49758 Alpha virt. eigenvalues -- 3.50473 3.50848 3.52601 3.53183 3.54073 Alpha virt. eigenvalues -- 3.56634 3.57773 3.57984 3.58244 3.58715 Alpha virt. eigenvalues -- 3.59924 3.61324 3.61842 3.62379 3.62683 Alpha virt. eigenvalues -- 3.64722 3.65115 3.65786 3.66828 3.67835 Alpha virt. eigenvalues -- 3.69185 3.70398 3.70503 3.71610 3.72407 Alpha virt. eigenvalues -- 3.72578 3.73702 3.74191 3.75034 3.75871 Alpha virt. eigenvalues -- 3.76493 3.77094 3.77959 3.79018 3.81181 Alpha virt. eigenvalues -- 3.82519 3.82786 3.83563 3.85162 3.86557 Alpha virt. eigenvalues -- 3.87810 3.88881 3.89937 3.91083 3.92146 Alpha virt. eigenvalues -- 3.92739 3.94899 3.95628 3.97707 3.98730 Alpha virt. eigenvalues -- 4.01368 4.02477 4.04335 4.05638 4.06407 Alpha virt. eigenvalues -- 4.06857 4.09310 4.10717 4.11975 4.15277 Alpha virt. eigenvalues -- 4.15777 4.18623 4.18958 4.22922 4.24492 Alpha virt. eigenvalues -- 4.27475 4.28081 4.32487 4.33672 4.34273 Alpha virt. eigenvalues -- 4.35511 4.35948 4.38334 4.38642 4.41370 Alpha virt. eigenvalues -- 4.43759 4.45008 4.46269 4.53731 4.59455 Alpha virt. eigenvalues -- 4.60350 4.62854 4.66648 4.72926 4.75509 Alpha virt. eigenvalues -- 4.79875 4.97196 5.03515 5.28885 5.35654 Alpha virt. eigenvalues -- 5.41184 5.42586 5.47596 5.54142 5.54509 Alpha virt. eigenvalues -- 5.56064 5.62350 5.67069 5.92307 5.95126 Alpha virt. eigenvalues -- 6.19758 7.06767 7.08545 7.16800 7.20416 Alpha virt. eigenvalues -- 7.21211 7.22322 7.23866 7.24825 7.27219 Alpha virt. eigenvalues -- 7.30341 7.30965 7.34663 7.41186 7.45780 Alpha virt. eigenvalues -- 7.48704 7.53813 7.59083 7.62031 7.67400 Alpha virt. eigenvalues -- 7.69595 23.81079 23.94815 24.02730 24.06881 Alpha virt. eigenvalues -- 24.09680 24.10435 24.13115 24.15456 24.18865 Alpha virt. eigenvalues -- 24.20463 24.21323 24.23506 24.26070 24.27065 Alpha virt. eigenvalues -- 24.36850 50.13762 50.20587 50.23411 50.32037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.620509 1.527836 -0.097582 -4.645842 -2.817548 -0.142321 2 C 1.527836 13.731771 0.794915 -0.174773 -4.221916 0.541145 3 O -0.097582 0.794915 8.364980 -0.015140 -0.076474 0.039264 4 C -4.645842 -0.174773 -0.015140 14.320165 3.759101 -0.808931 5 C -2.817548 -4.221916 -0.076474 3.759101 14.836555 -0.365620 6 C -0.142321 0.541145 0.039264 -0.808931 -0.365620 6.977258 7 C -0.072205 -0.542670 -0.006567 -0.495072 0.773885 0.108637 8 C -0.972360 1.016237 -0.000227 -0.329495 -1.210607 0.901017 9 C 2.545755 1.797703 -0.061188 -3.884042 -4.562361 -1.236829 10 H 0.042400 -0.018258 -0.000294 -0.048206 0.013371 -0.002776 11 H 0.006126 0.009948 0.000047 0.009609 -0.018300 0.020157 12 H 0.000504 -0.000163 0.000008 0.002038 0.002884 -0.051895 13 H 0.000332 -0.001694 0.000428 0.006859 -0.045511 0.429691 14 H 0.027180 0.018677 -0.000406 -0.009329 0.331711 -0.076904 15 O -0.264702 0.190367 -0.104390 -0.148564 -0.020299 0.047658 16 C 0.307614 -0.194211 -0.061312 -0.357355 -0.063260 0.060839 17 C -0.213740 -0.192230 0.020698 0.185864 0.135275 -0.021689 18 H 0.009882 -0.007812 -0.000657 -0.015326 -0.010381 0.000809 19 H -0.007386 0.009249 0.000419 0.010021 0.010463 0.000329 20 H -0.002656 0.003436 0.000554 0.003592 -0.000027 -0.000268 21 H 0.054915 -0.121941 -0.009356 -0.051205 0.004083 0.006629 22 H -0.085595 -0.143500 0.009636 0.045314 0.160806 -0.000148 23 C -1.943508 -8.251246 -0.207059 -2.443173 -1.301874 -0.220873 24 C -0.258258 1.145373 0.002854 0.112723 0.160392 0.052393 25 C -0.525819 -0.486482 -0.000688 -0.061458 0.014672 0.003254 26 H 0.006303 0.000262 0.000004 0.000129 0.000016 -0.000000 27 H -0.007513 -0.002301 -0.000238 -0.000615 -0.000158 -0.000009 28 H -0.014928 -0.006585 0.000015 -0.000473 -0.000114 -0.000005 29 O -0.011166 -0.001700 -0.000785 0.022536 -0.000319 -0.000029 30 C -0.039714 -0.076541 -0.002282 -0.057537 -0.017682 -0.004776 31 C 0.252877 0.084289 0.000169 0.071120 0.016780 0.003216 32 O 0.094454 0.044659 -0.000892 0.017850 0.003884 0.000086 33 H -0.020798 -0.010578 0.000020 -0.003567 -0.000602 -0.000095 34 H 0.023635 0.003613 0.000008 0.001795 0.000144 0.000004 35 H -0.035410 -0.024120 -0.000019 -0.023807 -0.003482 -0.000479 36 H 0.024102 0.003059 0.000008 0.003067 0.000202 0.000014 37 H 0.012484 0.112835 -0.007768 0.034194 0.000044 -0.000179 38 H -0.046692 -0.061388 0.007644 -0.011267 0.000584 0.000059 39 H 0.425764 0.200335 0.006185 -0.033964 0.003954 0.005963 40 H 0.370402 -0.164875 -0.001166 -0.046863 -0.012246 -0.002798 7 8 9 10 11 12 1 C -0.072205 -0.972360 2.545755 0.042400 0.006126 0.000504 2 C -0.542670 1.016237 1.797703 -0.018258 0.009948 -0.000163 3 O -0.006567 -0.000227 -0.061188 -0.000294 0.000047 0.000008 4 C -0.495072 -0.329495 -3.884042 -0.048206 0.009609 0.002038 5 C 0.773885 -1.210607 -4.562361 0.013371 -0.018300 0.002884 6 C 0.108637 0.901017 -1.236829 -0.002776 0.020157 -0.051895 7 C 5.768258 -0.171317 0.458216 0.026934 -0.076130 0.406997 8 C -0.171317 11.440722 -3.964077 -0.154190 0.393307 -0.047920 9 C 0.458216 -3.964077 15.226682 0.447562 -0.023478 0.011277 10 H 0.026934 -0.154190 0.447562 0.631556 -0.006741 -0.000537 11 H -0.076130 0.393307 -0.023478 -0.006741 0.643742 -0.006749 12 H 0.406997 -0.047920 0.011277 -0.000537 -0.006749 0.642419 13 H -0.071667 0.019972 -0.017117 0.000152 -0.000532 -0.006631 14 H 0.027790 -0.025844 0.042429 -0.000417 0.000117 -0.000415 15 O -0.003136 0.068917 0.002903 -0.000519 0.000042 -0.000012 16 C 0.000493 0.021486 0.084217 0.000835 -0.000063 -0.000014 17 C 0.005783 -0.024693 -0.065133 -0.000284 -0.000004 -0.000010 18 H -0.000243 0.000547 0.004955 0.000001 0.000000 0.000000 19 H 0.000076 -0.000055 -0.005261 -0.000003 0.000000 -0.000000 20 H 0.000001 -0.000117 -0.000722 0.000000 -0.000000 0.000000 21 H 0.000343 -0.002545 -0.007198 0.000009 0.000000 0.000000 22 H 0.001286 0.002856 -0.040694 -0.000038 0.000000 -0.000001 23 C 0.026272 -0.535217 0.386796 0.005218 0.000392 -0.000010 24 C -0.021257 -0.068084 -0.231520 -0.005062 0.000171 0.000003 25 C -0.000629 -0.023267 -0.071227 -0.000146 0.000008 0.000000 26 H 0.000001 -0.000005 0.000003 0.000000 0.000000 -0.000000 27 H 0.000000 -0.000004 -0.000016 0.000000 0.000000 0.000000 28 H 0.000001 0.000001 0.000064 0.000000 -0.000000 0.000000 29 O 0.000123 0.000079 -0.006571 -0.000025 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0.273208 30 C -0.000070 0.000003 -0.000082 -0.000010 0.480621 -0.484494 31 C -0.000011 0.000002 0.000091 0.000023 -0.465318 -0.306881 32 O -0.000001 0.000000 0.000062 -0.000001 -0.261405 0.471183 33 H -0.000000 -0.000000 0.000000 -0.000000 0.073479 -0.013839 34 H 0.000000 -0.000000 -0.000000 -0.000000 -0.033539 -0.039923 35 H -0.000000 -0.000000 0.000000 -0.000000 0.128673 -0.036655 36 H 0.000000 -0.000000 -0.000000 0.000000 -0.035846 -0.004080 37 H 0.000027 -0.000008 0.000199 0.000015 0.208848 0.017287 38 H 0.002429 -0.000115 -0.000660 0.000292 0.506125 -0.106988 39 H -0.000010 -0.000008 0.000085 -0.000050 -0.390689 -0.002094 40 H 0.000008 -0.000001 -0.000090 0.000041 0.172285 0.018104 25 26 27 28 29 30 1 C -0.525819 0.006303 -0.007513 -0.014928 -0.011166 -0.039714 2 C -0.486482 0.000262 -0.002301 -0.006585 -0.001700 -0.076541 3 O -0.000688 0.000004 -0.000238 0.000015 -0.000785 -0.002282 4 C -0.061458 0.000129 -0.000615 -0.000473 0.022536 -0.057537 5 C 0.014672 0.000016 -0.000158 -0.000114 -0.000319 -0.017682 6 C 0.003254 -0.000000 -0.000009 -0.000005 -0.000029 -0.004776 7 C -0.000629 0.000001 0.000000 0.000001 0.000123 0.002939 8 C -0.023267 -0.000005 -0.000004 0.000001 0.000079 0.011159 9 C -0.071227 0.000003 -0.000016 0.000064 -0.006571 0.049377 10 H -0.000146 0.000000 0.000000 0.000000 -0.000025 0.000526 11 H 0.000008 0.000000 0.000000 -0.000000 -0.000000 -0.000003 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000001 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 14 H 0.000111 0.000000 0.000000 0.000000 0.000002 -0.000020 15 O 0.002782 -0.000006 0.000080 -0.000178 0.000051 -0.000793 16 C 0.009839 0.000037 -0.000142 0.000143 0.003257 -0.001835 17 C -0.004391 -0.000001 -0.000035 -0.000136 0.000593 -0.001148 18 H 0.000246 0.000000 -0.000000 0.000001 0.000002 0.000014 19 H -0.000233 -0.000000 0.000002 -0.000024 -0.000040 -0.000070 20 H -0.000139 0.000000 -0.000000 -0.000000 -0.000001 0.000003 21 H 0.005712 0.000002 -0.000012 0.000047 0.000071 -0.000082 22 H -0.000625 -0.000000 0.000000 -0.000002 -0.000014 -0.000010 23 C 0.101147 0.061874 0.009465 0.019132 0.059821 0.480621 24 C -0.975735 -0.124918 -0.061270 0.002253 0.273208 -0.484494 25 C 7.637500 0.429887 0.430004 0.370104 -0.167867 -0.070664 26 H 0.429887 0.590858 -0.029125 -0.028934 -0.006435 -0.004294 27 H 0.430004 -0.029125 0.554775 -0.030038 0.010421 0.001482 28 H 0.370104 -0.028934 -0.030038 0.553534 -0.002349 0.000431 29 O -0.167867 -0.006435 0.010421 -0.002349 8.087664 0.273127 30 C -0.070664 -0.004294 0.001482 0.000431 0.273127 5.354420 31 C -0.075197 0.006754 0.000004 -0.001077 -0.100709 -0.083292 32 O -0.180520 -0.006084 -0.005322 0.010734 -0.024705 -0.084101 33 H -0.014093 -0.000120 -0.000035 0.000079 0.009543 -0.023935 34 H 0.047572 0.001078 0.000281 -0.000456 -0.006387 -0.056280 35 H -0.024136 -0.000071 0.000107 0.000051 -0.049600 0.480314 36 H 0.008052 0.000102 -0.000015 -0.000099 -0.045450 0.356492 37 H -0.063839 -0.000073 0.000882 -0.000085 0.010051 -0.009158 38 H 0.035240 0.000208 0.000478 -0.000220 -0.008115 0.002672 39 H -0.020788 0.000013 -0.000040 -0.000027 0.007924 -0.018575 40 H 0.014370 0.000010 -0.000007 0.000021 -0.004625 -0.001667 31 32 33 34 35 36 1 C 0.252877 0.094454 -0.020798 0.023635 -0.035410 0.024102 2 C 0.084289 0.044659 -0.010578 0.003613 -0.024120 0.003059 3 O 0.000169 -0.000892 0.000020 0.000008 -0.000019 0.000008 4 C 0.071120 0.017850 -0.003567 0.001795 -0.023807 0.003067 5 C 0.016780 0.003884 -0.000602 0.000144 -0.003482 0.000202 6 C 0.003216 0.000086 -0.000095 0.000004 -0.000479 0.000014 7 C -0.001111 0.000069 0.000085 -0.000003 0.000430 -0.000017 8 C -0.005936 -0.002885 0.000719 -0.000144 0.004466 -0.000345 9 C -0.044494 -0.011227 0.002264 -0.000935 0.009439 -0.001827 10 H 0.000362 0.000060 0.000004 -0.000000 0.000709 -0.000010 11 H 0.000003 0.000000 -0.000000 0.000000 -0.000002 0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 H -0.000002 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 15 O 0.002334 -0.000339 -0.000005 0.000001 -0.000049 0.000016 16 C 0.002308 0.001475 -0.000032 0.000011 -0.000264 0.000041 17 C 0.001034 -0.000279 -0.000001 -0.000013 -0.000077 0.000009 18 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 H -0.000011 -0.000001 -0.000000 0.000000 -0.000000 0.000000 20 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000091 0.000062 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000023 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 23 C -0.465318 -0.261405 0.073479 -0.033539 0.128673 -0.035846 24 C -0.306881 0.471183 -0.013839 -0.039923 -0.036655 -0.004080 25 C -0.075197 -0.180520 -0.014093 0.047572 -0.024136 0.008052 26 H 0.006754 -0.006084 -0.000120 0.001078 -0.000071 0.000102 27 H 0.000004 -0.005322 -0.000035 0.000281 0.000107 -0.000015 28 H -0.001077 0.010734 0.000079 -0.000456 0.000051 -0.000099 29 O -0.100709 -0.024705 0.009543 -0.006387 -0.049600 -0.045450 30 C -0.083292 -0.084101 -0.023935 -0.056280 0.480314 0.356492 31 C 5.520811 0.263117 0.388660 0.443175 -0.091099 0.014537 32 O 0.263117 8.079601 -0.040323 -0.082127 -0.009957 0.010920 33 H 0.388660 -0.040323 0.620567 -0.060652 -0.005346 0.004628 34 H 0.443175 -0.082127 -0.060652 0.682455 0.007265 -0.009291 35 H -0.091099 -0.009957 -0.005346 0.007265 0.619495 -0.057714 36 H 0.014537 0.010920 0.004628 -0.009291 -0.057714 0.645058 37 H 0.011977 -0.003270 -0.000142 0.000062 -0.000210 0.000091 38 H -0.001359 0.009954 -0.000008 0.000099 -0.000210 0.000019 39 H 0.008871 -0.003988 -0.000057 -0.000005 -0.000011 0.000347 40 H -0.010400 -0.001169 0.000562 -0.000115 -0.001830 0.000036 37 38 39 40 1 C 0.012484 -0.046692 0.425764 0.370402 2 C 0.112835 -0.061388 0.200335 -0.164875 3 O -0.007768 0.007644 0.006185 -0.001166 4 C 0.034194 -0.011267 -0.033964 -0.046863 5 C 0.000044 0.000584 0.003954 -0.012246 6 C -0.000179 0.000059 0.005963 -0.002798 7 C -0.000191 0.000246 -0.004054 0.003250 8 C 0.001626 -0.000611 0.076464 -0.026063 9 C -0.000607 0.007092 0.037560 0.022424 10 H 0.000015 -0.000035 -0.000134 -0.001785 11 H -0.000000 0.000000 -0.000001 0.000020 12 H 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000001 0.000000 14 H 0.000026 -0.000009 0.000030 0.000040 15 O 0.005510 -0.007164 0.002369 0.005878 16 C 0.001830 0.004832 0.010933 -0.004023 17 C 0.003054 -0.010742 -0.000615 0.000511 18 H -0.000007 -0.000119 0.000016 -0.000000 19 H 0.000027 0.002429 -0.000010 0.000008 20 H -0.000008 -0.000115 -0.000008 -0.000001 21 H 0.000199 -0.000660 0.000085 -0.000090 22 H 0.000015 0.000292 -0.000050 0.000041 23 C 0.208848 0.506125 -0.390689 0.172285 24 C 0.017287 -0.106988 -0.002094 0.018104 25 C -0.063839 0.035240 -0.020788 0.014370 26 H -0.000073 0.000208 0.000013 0.000010 27 H 0.000882 0.000478 -0.000040 -0.000007 28 H -0.000085 -0.000220 -0.000027 0.000021 29 O 0.010051 -0.008115 0.007924 -0.004625 30 C -0.009158 0.002672 -0.018575 -0.001667 31 C 0.011977 -0.001359 0.008871 -0.010400 32 O -0.003270 0.009954 -0.003988 -0.001169 33 H -0.000142 -0.000008 -0.000057 0.000562 34 H 0.000062 0.000099 -0.000005 -0.000115 35 H -0.000210 -0.000210 -0.000011 -0.001830 36 H 0.000091 0.000019 0.000347 0.000036 37 H 0.553855 -0.045736 0.009895 -0.008941 38 H -0.045736 0.596239 -0.008165 0.008742 39 H 0.009895 -0.008165 0.650093 -0.057966 40 H -0.008941 0.008742 -0.057966 0.605102 Mulliken charges: 1 1 C -0.127329 2 C -0.530722 3 O -0.593366 4 C 1.060026 5 C 0.519978 6 C -0.261798 7 C -0.145846 8 C -0.393567 9 C -0.900190 10 H 0.069742 11 H 0.048314 12 H 0.048229 13 H 0.051207 14 H 0.107688 15 O -0.311633 16 C 0.218398 17 C -0.519482 18 H 0.101793 19 H 0.094209 20 H 0.079236 21 H 0.090486 22 H 0.054052 23 C 0.020263 24 C -0.177449 25 C -0.342556 26 H 0.102527 27 H 0.128911 28 H 0.129119 29 O -0.321579 30 C 0.025374 31 C 0.094375 32 O -0.289513 33 H 0.093616 34 H 0.078676 35 H 0.113599 36 H 0.083895 37 H 0.155407 38 H 0.126648 39 H 0.094442 40 H 0.124822 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091934 2 C -0.530722 3 O -0.593366 4 C 1.060026 5 C 0.627667 6 C -0.210592 7 C -0.097617 8 C -0.345253 9 C -0.830447 15 O -0.311633 16 C 0.362936 17 C -0.244244 23 C 0.302318 24 C -0.177449 25 C 0.018000 29 O -0.321579 30 C 0.222868 31 C 0.266667 32 O -0.289513 Electronic spatial extent (au): = 6437.5591 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1074 Y= -3.8769 Z= 2.5118 Tot= 6.8866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.6263 YY= -129.5398 ZZ= -137.1270 XY= -2.4778 XZ= 0.1408 YZ= -4.2134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5286 YY= 6.5579 ZZ= -1.0293 XY= -2.4778 XZ= 0.1408 YZ= -4.2134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.3082 YYY= -35.5844 ZZZ= 13.4337 XYY= 48.5696 XXY= 3.0536 XXZ= -6.6400 XZZ= 18.7955 YZZ= -10.7606 YYZ= -1.1691 XYZ= -1.6895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6217.7739 YYYY= -2610.1124 ZZZZ= -708.9302 XXXY= -152.3190 XXXZ= 67.1782 YYYX= -54.6257 YYYZ= -65.9235 ZZZX= -1.3509 ZZZY= -8.0204 XXYY= -1427.7072 XXZZ= -1188.8384 YYZZ= -546.4828 XXYZ= -46.0850 YYXZ= 3.2508 ZZXY= -10.5892 N-N= 1.490693245773D+03 E-N=-5.068041028267D+03 KE= 8.817627894540D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003138902 -0.003936628 0.000838836 2 6 0.009938312 -0.013472159 0.011819022 3 8 0.013455991 0.011027970 0.000000702 4 6 -0.003716677 -0.002652217 0.000912277 5 6 -0.000173079 0.000226011 -0.000868119 6 6 0.000001189 0.000258260 0.000071565 7 6 0.000249296 -0.000207698 0.000501417 8 6 0.000567381 -0.000650980 -0.000558195 9 6 0.000555019 -0.000137561 -0.000019351 10 1 -0.000208647 -0.000479551 0.000160433 11 1 0.000047492 0.000003928 -0.000025325 12 1 0.000016443 -0.000034549 0.000046520 13 1 -0.000061183 -0.000019836 0.000007832 14 1 0.000045910 0.000504494 0.000352661 15 8 -0.022056990 -0.001709029 -0.013258249 16 6 0.007158669 0.006698888 0.000011902 17 6 -0.001835603 0.002393037 -0.000991414 18 1 -0.000352834 -0.000534200 -0.000080667 19 1 -0.000384200 -0.000698449 -0.000403018 20 1 0.000493321 0.000447537 0.000042661 21 1 -0.000935198 0.002833322 0.001300691 22 1 0.000659181 0.000475949 -0.001421441 23 6 0.000367611 0.000336115 0.000212113 24 6 -0.000163780 -0.000196781 -0.000116337 25 6 -0.000024955 -0.000029478 -0.000017780 26 1 0.000005660 -0.000011405 0.000028015 27 1 0.000053395 0.000018817 -0.000020288 28 1 -0.000029202 0.000004797 -0.000033617 29 8 0.000276972 0.000015387 0.000061859 30 6 0.000003369 -0.000001186 0.000083850 31 6 -0.000074312 0.000013401 -0.000089932 32 8 0.000068687 -0.000012961 0.000138581 33 1 0.000007020 -0.000002913 0.000002658 34 1 0.000015144 0.000004083 0.000017816 35 1 0.000010129 -0.000043751 0.000002146 36 1 0.000009989 -0.000009132 0.000018854 37 1 0.000455432 0.000453834 -0.000513233 38 1 -0.000976903 0.000395750 -0.000627509 39 1 -0.000657614 -0.001413442 0.001498772 40 1 0.000328466 0.000142324 0.000913292 ------------------------------------------------------------------- Cartesian Forces: Max 0.022056990 RMS 0.003615233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026527548 RMS 0.002712461 Search for a local minimum. Step number 1 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00375 0.00432 Eigenvalues --- 0.00462 0.00478 0.00957 0.01247 0.01342 Eigenvalues --- 0.01791 0.02119 0.02132 0.02157 0.02162 Eigenvalues --- 0.02182 0.02187 0.02202 0.02219 0.03280 Eigenvalues --- 0.03739 0.04739 0.04836 0.04844 0.04953 Eigenvalues --- 0.05045 0.05072 0.05189 0.05538 0.05686 Eigenvalues --- 0.05709 0.05718 0.05766 0.06114 0.06151 Eigenvalues --- 0.07874 0.07878 0.08024 0.09012 0.09124 Eigenvalues --- 0.10384 0.10973 0.11082 0.11188 0.11876 Eigenvalues --- 0.11997 0.12068 0.12673 0.13789 0.14776 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19030 0.19098 0.19445 0.20014 Eigenvalues --- 0.21889 0.21952 0.21985 0.21999 0.22000 Eigenvalues --- 0.22155 0.23464 0.24983 0.25000 0.27081 Eigenvalues --- 0.28097 0.28370 0.29463 0.29866 0.30081 Eigenvalues --- 0.30197 0.32774 0.33162 0.33708 0.34001 Eigenvalues --- 0.34143 0.34203 0.34411 0.34413 0.34439 Eigenvalues --- 0.34467 0.34474 0.34532 0.34562 0.34588 Eigenvalues --- 0.34649 0.34692 0.35264 0.35270 0.35358 Eigenvalues --- 0.35583 0.35632 0.35726 0.37350 0.41053 Eigenvalues --- 0.42078 0.42119 0.42311 0.45887 0.46211 Eigenvalues --- 0.46888 0.46946 0.47562 0.76109 RFO step: Lambda=-9.89686137D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07058662 RMS(Int)= 0.00298361 Iteration 2 RMS(Cart)= 0.00758987 RMS(Int)= 0.00031617 Iteration 3 RMS(Cart)= 0.00004976 RMS(Int)= 0.00031553 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94192 -0.00240 0.00000 -0.00854 -0.00854 2.93338 R2 2.87802 -0.00035 0.00000 -0.00113 -0.00113 2.87689 R3 2.06639 0.00025 0.00000 0.00070 0.00070 2.06708 R4 2.06989 -0.00003 0.00000 -0.00010 -0.00010 2.06979 R5 2.40084 0.01216 0.00000 0.01577 0.01577 2.41661 R6 2.91927 -0.00012 0.00000 -0.00041 -0.00041 2.91886 R7 3.17366 -0.00447 0.00000 -0.02235 -0.02235 3.15132 R8 2.64495 -0.00015 0.00000 -0.00035 -0.00035 2.64459 R9 2.63736 -0.00118 0.00000 -0.00258 -0.00257 2.63479 R10 2.62076 -0.00013 0.00000 -0.00021 -0.00021 2.62055 R11 2.04660 -0.00005 0.00000 -0.00014 -0.00014 2.04647 R12 2.64097 -0.00049 0.00000 -0.00097 -0.00097 2.63999 R13 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 R14 2.62332 0.00039 0.00000 0.00083 0.00083 2.62414 R15 2.05097 -0.00001 0.00000 -0.00003 -0.00003 2.05094 R16 2.64151 -0.00077 0.00000 -0.00169 -0.00169 2.63981 R17 2.05238 -0.00002 0.00000 -0.00005 -0.00005 2.05234 R18 2.04738 -0.00007 0.00000 -0.00019 -0.00019 2.04719 R19 2.63142 -0.00645 0.00000 -0.01347 -0.01347 2.61795 R20 2.89046 -0.00032 0.00000 -0.00106 -0.00106 2.88940 R21 2.08768 -0.00170 0.00000 -0.00498 -0.00498 2.08271 R22 2.09450 -0.00119 0.00000 -0.00353 -0.00353 2.09097 R23 2.06642 0.00024 0.00000 0.00069 0.00069 2.06711 R24 2.06549 0.00062 0.00000 0.00176 0.00176 2.06725 R25 2.07328 -0.00007 0.00000 -0.00019 -0.00019 2.07309 R26 2.87573 -0.00005 0.00000 -0.00015 -0.00015 2.87558 R27 2.06537 0.00022 0.00000 0.00061 0.00061 2.06598 R28 2.06595 -0.00020 0.00000 -0.00057 -0.00057 2.06539 R29 2.88231 0.00003 0.00000 0.00009 0.00009 2.88240 R30 2.73639 -0.00029 0.00000 -0.00080 -0.00080 2.73559 R31 2.72675 -0.00001 0.00000 -0.00003 -0.00003 2.72672 R32 2.06392 -0.00003 0.00000 -0.00008 -0.00008 2.06384 R33 2.06179 0.00004 0.00000 0.00010 0.00010 2.06189 R34 2.06249 0.00000 0.00000 0.00001 0.00001 2.06250 R35 2.68058 -0.00008 0.00000 -0.00021 -0.00021 2.68038 R36 2.87615 -0.00003 0.00000 -0.00001 -0.00001 2.87614 R37 2.07090 -0.00003 0.00000 -0.00008 -0.00008 2.07082 R38 2.06441 -0.00002 0.00000 -0.00005 -0.00005 2.06436 R39 2.67598 0.00004 0.00000 0.00014 0.00014 2.67612 R40 2.06348 -0.00000 0.00000 -0.00001 -0.00001 2.06348 R41 2.07825 -0.00001 0.00000 -0.00003 -0.00003 2.07822 A1 1.92164 0.00300 0.00000 0.01169 0.01172 1.93335 A2 1.95762 -0.00189 0.00000 -0.01424 -0.01425 1.94337 A3 1.86330 -0.00116 0.00000 -0.00658 -0.00661 1.85670 A4 1.92344 -0.00052 0.00000 -0.00061 -0.00056 1.92288 A5 1.91563 -0.00066 0.00000 0.00011 0.00013 1.91576 A6 1.88059 0.00117 0.00000 0.00956 0.00951 1.89010 A7 2.01372 -0.00127 0.00000 0.00430 0.00512 2.01884 A8 1.98340 0.00213 0.00000 -0.01927 -0.02126 1.96214 A9 1.80596 -0.00909 0.00000 -0.06395 -0.06547 1.74049 A10 1.99325 -0.00091 0.00000 0.00593 0.00635 1.99960 A11 1.87206 0.01270 0.00000 0.11702 0.11766 1.98972 A12 1.76119 -0.00377 0.00000 -0.04586 -0.04810 1.71309 A13 2.03959 0.00161 0.00000 0.00624 0.00623 2.04582 A14 2.18826 -0.00191 0.00000 -0.00731 -0.00731 2.18095 A15 2.05478 0.00029 0.00000 0.00090 0.00090 2.05569 A16 2.11782 -0.00001 0.00000 0.00003 0.00003 2.11785 A17 2.03938 0.00053 0.00000 0.00305 0.00304 2.04242 A18 2.12583 -0.00052 0.00000 -0.00317 -0.00317 2.12265 A19 2.10078 -0.00026 0.00000 -0.00084 -0.00084 2.09994 A20 2.09228 0.00017 0.00000 0.00062 0.00062 2.09290 A21 2.09010 0.00010 0.00000 0.00023 0.00023 2.09032 A22 2.07772 -0.00007 0.00000 -0.00004 -0.00004 2.07769 A23 2.10309 -0.00002 0.00000 -0.00031 -0.00031 2.10278 A24 2.10236 0.00009 0.00000 0.00035 0.00035 2.10271 A25 2.09873 0.00011 0.00000 0.00046 0.00046 2.09919 A26 2.09460 -0.00002 0.00000 -0.00003 -0.00003 2.09457 A27 2.08985 -0.00009 0.00000 -0.00043 -0.00043 2.08942 A28 2.11641 -0.00006 0.00000 -0.00051 -0.00051 2.11590 A29 2.09420 -0.00015 0.00000 -0.00076 -0.00078 2.09342 A30 2.07255 0.00021 0.00000 0.00133 0.00132 2.07386 A31 2.10721 -0.02653 0.00000 -0.10207 -0.10207 2.00514 A32 1.91027 -0.00276 0.00000 -0.01129 -0.01125 1.89902 A33 1.95809 -0.00049 0.00000 -0.00628 -0.00622 1.95187 A34 1.95953 0.00026 0.00000 -0.00352 -0.00350 1.95603 A35 1.89256 0.00316 0.00000 0.02202 0.02197 1.91453 A36 1.88930 0.00157 0.00000 0.00971 0.00965 1.89895 A37 1.85132 -0.00147 0.00000 -0.00887 -0.00904 1.84228 A38 1.92436 0.00093 0.00000 0.00608 0.00606 1.93042 A39 1.92269 0.00097 0.00000 0.00602 0.00601 1.92870 A40 1.94093 -0.00130 0.00000 -0.00865 -0.00864 1.93230 A41 1.88297 -0.00069 0.00000 -0.00216 -0.00219 1.88078 A42 1.89436 0.00010 0.00000 -0.00009 -0.00008 1.89427 A43 1.89723 0.00000 0.00000 -0.00119 -0.00118 1.89604 A44 2.03285 0.00047 0.00000 0.00056 0.00055 2.03341 A45 1.88021 0.00020 0.00000 0.00288 0.00289 1.88310 A46 1.90322 -0.00052 0.00000 -0.00477 -0.00477 1.89845 A47 1.89761 -0.00056 0.00000 -0.00327 -0.00327 1.89434 A48 1.88689 -0.00013 0.00000 -0.00245 -0.00246 1.88444 A49 1.85533 0.00056 0.00000 0.00790 0.00790 1.86324 A50 1.95759 0.00011 0.00000 0.00056 0.00056 1.95815 A51 1.96487 0.00000 0.00000 0.00011 0.00011 1.96498 A52 1.91678 -0.00012 0.00000 -0.00082 -0.00082 1.91596 A53 1.86853 -0.00008 0.00000 -0.00029 -0.00029 1.86824 A54 1.91269 0.00001 0.00000 0.00016 0.00016 1.91286 A55 1.83892 0.00007 0.00000 0.00029 0.00029 1.83921 A56 1.92427 0.00001 0.00000 -0.00004 -0.00004 1.92424 A57 1.91828 0.00002 0.00000 0.00019 0.00019 1.91847 A58 1.91929 -0.00002 0.00000 -0.00008 -0.00008 1.91921 A59 1.90555 -0.00003 0.00000 -0.00024 -0.00024 1.90531 A60 1.89818 -0.00001 0.00000 -0.00018 -0.00018 1.89800 A61 1.89790 0.00003 0.00000 0.00034 0.00034 1.89824 A62 1.89334 0.00002 0.00000 -0.00012 -0.00012 1.89322 A63 1.79164 0.00001 0.00000 -0.00001 -0.00001 1.79163 A64 1.93775 -0.00003 0.00000 -0.00018 -0.00018 1.93757 A65 1.89432 -0.00001 0.00000 -0.00015 -0.00015 1.89417 A66 1.94255 0.00003 0.00000 0.00029 0.00029 1.94284 A67 1.98355 -0.00001 0.00000 -0.00004 -0.00004 1.98350 A68 1.91095 0.00000 0.00000 0.00007 0.00007 1.91101 A69 1.79566 -0.00005 0.00000 -0.00014 -0.00014 1.79552 A70 1.98598 0.00002 0.00000 0.00012 0.00012 1.98609 A71 1.94108 0.00002 0.00000 0.00012 0.00013 1.94120 A72 1.89346 0.00001 0.00000 -0.00004 -0.00004 1.89342 A73 1.94114 0.00000 0.00000 -0.00009 -0.00009 1.94106 A74 1.90431 -0.00001 0.00000 0.00001 0.00001 1.90432 A75 1.89700 -0.00006 0.00000 -0.00018 -0.00018 1.89682 D1 0.83074 0.00285 0.00000 0.01776 0.01777 0.84851 D2 -3.10204 0.00242 0.00000 0.01042 0.00989 -3.09215 D3 -1.20836 -0.00603 0.00000 -0.08521 -0.08467 -1.29303 D4 2.97937 0.00303 0.00000 0.01546 0.01543 2.99480 D5 -0.95342 0.00259 0.00000 0.00812 0.00755 -0.94586 D6 0.94027 -0.00586 0.00000 -0.08752 -0.08701 0.85326 D7 -1.24773 0.00268 0.00000 0.01508 0.01510 -1.23263 D8 1.10267 0.00225 0.00000 0.00774 0.00723 1.10989 D9 2.99635 -0.00621 0.00000 -0.08789 -0.08733 2.90902 D10 -3.01146 -0.00016 0.00000 -0.00061 -0.00061 -3.01207 D11 -0.87530 -0.00041 0.00000 -0.00225 -0.00225 -0.87755 D12 1.13131 0.00010 0.00000 0.00612 0.00611 1.13742 D13 1.10322 0.00053 0.00000 0.00979 0.00978 1.11301 D14 -3.04380 0.00028 0.00000 0.00815 0.00815 -3.03566 D15 -1.03720 0.00078 0.00000 0.01652 0.01651 -1.02069 D16 -0.96523 -0.00019 0.00000 -0.00164 -0.00163 -0.96686 D17 1.17093 -0.00044 0.00000 -0.00328 -0.00327 1.16766 D18 -3.10565 0.00007 0.00000 0.00509 0.00509 -3.10056 D19 -2.94545 -0.00307 0.00000 0.01657 0.01698 -2.92848 D20 0.15958 -0.00319 0.00000 0.01116 0.01157 0.17115 D21 -0.58558 -0.00369 0.00000 0.00875 0.00881 -0.57677 D22 2.51946 -0.00381 0.00000 0.00334 0.00340 2.52286 D23 1.41641 0.00864 0.00000 0.12182 0.12135 1.53776 D24 -1.76174 0.00851 0.00000 0.11641 0.11594 -1.64580 D25 2.13643 0.00206 0.00000 0.14012 0.13815 2.27458 D26 -0.00000 0.00214 0.00000 0.11213 0.11251 0.11251 D27 -2.09107 -0.00015 0.00000 0.08014 0.08174 -2.00933 D28 3.11786 -0.00012 0.00000 -0.00349 -0.00352 3.11434 D29 -0.00464 0.00006 0.00000 0.00176 0.00174 -0.00289 D30 0.00994 0.00004 0.00000 0.00168 0.00168 0.01162 D31 -3.11255 0.00022 0.00000 0.00693 0.00694 -3.10561 D32 -3.10150 0.00003 0.00000 0.00259 0.00258 -3.09892 D33 0.03193 0.00030 0.00000 0.01106 0.01104 0.04298 D34 0.00324 -0.00006 0.00000 -0.00276 -0.00276 0.00049 D35 3.13668 0.00020 0.00000 0.00571 0.00571 -3.14080 D36 -0.01450 0.00002 0.00000 0.00057 0.00057 -0.01393 D37 3.13491 0.00001 0.00000 0.00016 0.00016 3.13506 D38 3.10704 -0.00016 0.00000 -0.00487 -0.00487 3.10217 D39 -0.02674 -0.00017 0.00000 -0.00528 -0.00527 -0.03201 D40 0.00556 -0.00005 0.00000 -0.00177 -0.00176 0.00380 D41 -3.13205 -0.00004 0.00000 -0.00119 -0.00119 -3.13324 D42 3.13935 -0.00004 0.00000 -0.00135 -0.00135 3.13800 D43 0.00174 -0.00002 0.00000 -0.00078 -0.00078 0.00096 D44 0.00744 0.00002 0.00000 0.00070 0.00070 0.00814 D45 -3.13623 -0.00002 0.00000 -0.00023 -0.00023 -3.13646 D46 -3.13814 0.00001 0.00000 0.00012 0.00012 -3.13801 D47 0.00138 -0.00003 0.00000 -0.00080 -0.00081 0.00058 D48 -0.01197 0.00004 0.00000 0.00161 0.00161 -0.01037 D49 3.13768 -0.00023 0.00000 -0.00674 -0.00676 3.13092 D50 3.13169 0.00007 0.00000 0.00253 0.00253 3.13422 D51 -0.00185 -0.00019 0.00000 -0.00582 -0.00583 -0.00767 D52 -2.91920 0.00001 0.00000 0.01420 0.01420 -2.90500 D53 -0.81756 0.00180 0.00000 0.03018 0.03017 -0.78739 D54 1.26553 -0.00025 0.00000 0.01192 0.01192 1.27745 D55 -1.02050 -0.00014 0.00000 -0.00237 -0.00240 -1.02289 D56 1.05582 0.00019 0.00000 0.00252 0.00252 1.05834 D57 -3.12268 -0.00002 0.00000 -0.00063 -0.00064 -3.12332 D58 3.12154 0.00018 0.00000 -0.00157 -0.00152 3.12002 D59 -1.08533 0.00050 0.00000 0.00332 0.00340 -1.08193 D60 1.01935 0.00029 0.00000 0.00017 0.00023 1.01958 D61 1.12037 -0.00054 0.00000 -0.00755 -0.00762 1.11275 D62 -3.08650 -0.00022 0.00000 -0.00266 -0.00270 -3.08920 D63 -0.98182 -0.00043 0.00000 -0.00581 -0.00586 -0.98768 D64 -3.07722 0.00021 0.00000 0.00258 0.00257 -3.07464 D65 -0.96842 0.00019 0.00000 0.00268 0.00268 -0.96574 D66 1.07462 0.00020 0.00000 0.00257 0.00257 1.07719 D67 1.07893 0.00005 0.00000 0.00098 0.00098 1.07991 D68 -3.09546 0.00003 0.00000 0.00108 0.00108 -3.09437 D69 -1.05242 0.00004 0.00000 0.00097 0.00097 -1.05144 D70 -0.92830 -0.00025 0.00000 -0.00533 -0.00533 -0.93363 D71 1.18049 -0.00027 0.00000 -0.00522 -0.00522 1.17527 D72 -3.05965 -0.00026 0.00000 -0.00533 -0.00533 -3.06498 D73 -3.07226 0.00003 0.00000 0.00024 0.00024 -3.07201 D74 -0.97082 0.00001 0.00000 0.00004 0.00004 -0.97078 D75 1.11800 0.00005 0.00000 0.00054 0.00054 1.11854 D76 1.04738 0.00001 0.00000 -0.00005 -0.00005 1.04733 D77 -3.13437 -0.00001 0.00000 -0.00025 -0.00025 -3.13462 D78 -1.04555 0.00003 0.00000 0.00024 0.00024 -1.04531 D79 -0.93858 -0.00004 0.00000 -0.00031 -0.00031 -0.93889 D80 1.16285 -0.00006 0.00000 -0.00051 -0.00051 1.16234 D81 -3.03151 -0.00002 0.00000 -0.00002 -0.00002 -3.03153 D82 1.87835 -0.00011 0.00000 -0.00167 -0.00167 1.87668 D83 -2.24575 -0.00002 0.00000 -0.00110 -0.00110 -2.24686 D84 -0.21042 -0.00001 0.00000 -0.00092 -0.00092 -0.21134 D85 -2.31607 0.00003 0.00000 0.00092 0.00092 -2.31515 D86 1.80927 -0.00004 0.00000 0.00066 0.00066 1.80993 D87 -0.19573 0.00000 0.00000 0.00077 0.00077 -0.19495 D88 0.49845 0.00002 0.00000 0.00073 0.00073 0.49919 D89 -1.57887 -0.00001 0.00000 0.00049 0.00049 -1.57838 D90 2.60314 0.00002 0.00000 0.00061 0.00061 2.60375 D91 -0.60121 0.00000 0.00000 -0.00021 -0.00021 -0.60143 D92 -2.64586 0.00001 0.00000 -0.00014 -0.00014 -2.64599 D93 1.47831 -0.00001 0.00000 -0.00034 -0.00034 1.47798 D94 1.47274 -0.00001 0.00000 -0.00029 -0.00029 1.47245 D95 -0.57190 -0.00000 0.00000 -0.00022 -0.00022 -0.57212 D96 -2.73091 -0.00002 0.00000 -0.00042 -0.00042 -2.73133 D97 -2.64326 0.00001 0.00000 -0.00001 -0.00001 -2.64327 D98 1.59528 0.00001 0.00000 0.00006 0.00006 1.59534 D99 -0.56374 -0.00001 0.00000 -0.00013 -0.00013 -0.56387 D100 0.49080 -0.00002 0.00000 -0.00042 -0.00042 0.49038 D101 2.60000 -0.00001 0.00000 -0.00037 -0.00037 2.59962 D102 -1.58868 -0.00002 0.00000 -0.00044 -0.00044 -1.58912 Item Value Threshold Converged? Maximum Force 0.026528 0.000450 NO RMS Force 0.002712 0.000300 NO Maximum Displacement 0.409153 0.001800 NO RMS Displacement 0.073108 0.001200 NO Predicted change in Energy=-5.493308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046798 -0.030670 0.028775 2 6 0 0.068168 -0.036671 1.580895 3 8 0 1.227915 -0.009868 2.119075 4 6 0 -0.944676 0.959043 2.187912 5 6 0 -0.833178 1.231259 3.556105 6 6 0 -1.677118 2.135761 4.182747 7 6 0 -2.654930 2.812552 3.449592 8 6 0 -2.770785 2.562367 2.088600 9 6 0 -1.926008 1.639097 1.467843 10 1 0 -2.043542 1.454699 0.406815 11 1 0 -3.522301 3.083257 1.502595 12 1 0 -3.311736 3.526736 3.935851 13 1 0 -1.573950 2.324940 5.247282 14 1 0 -0.044823 0.722035 4.096432 15 8 0 -0.780926 -1.442747 1.868805 16 6 0 -0.176544 -2.317218 2.757200 17 6 0 -0.874570 -3.674448 2.664740 18 1 0 -1.939842 -3.575793 2.892785 19 1 0 -0.786160 -4.082766 1.653718 20 1 0 -0.431396 -4.387576 3.370800 21 1 0 0.898588 -2.437390 2.546678 22 1 0 -0.235876 -1.956088 3.801418 23 6 0 1.006766 -1.072589 -0.528462 24 6 0 1.221120 -1.061673 -2.034940 25 6 0 2.124396 -2.200735 -2.496648 26 1 0 2.313868 -2.121880 -3.569332 27 1 0 3.074360 -2.162213 -1.961304 28 1 0 1.646244 -3.160805 -2.294540 29 8 0 -0.018421 -1.177050 -2.773723 30 6 0 -0.311882 0.081404 -3.358546 31 6 0 1.070101 0.687739 -3.555833 32 8 0 1.790616 0.201384 -2.437901 33 1 0 1.080618 1.779234 -3.526321 34 1 0 1.522623 0.348708 -4.499086 35 1 0 -0.923434 0.693999 -2.686554 36 1 0 -0.853592 -0.087472 -4.292030 37 1 0 1.974307 -0.933888 -0.038700 38 1 0 0.650106 -2.066295 -0.245803 39 1 0 -0.962388 -0.203410 -0.356217 40 1 0 0.366183 0.970271 -0.280679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552280 0.000000 3 O 2.401005 1.278816 0.000000 4 C 2.573796 1.544593 2.379849 0.000000 5 C 3.848231 2.514264 2.802420 1.399459 0.000000 6 C 4.992073 3.812494 4.159529 2.429095 1.386736 7 C 5.204348 4.361807 4.981246 2.819982 2.414666 8 C 4.348045 3.882320 4.754674 2.432115 2.771234 9 C 2.958210 2.607243 3.618069 1.394268 2.391954 10 H 2.592057 2.839360 3.972307 2.150694 3.381262 11 H 4.960560 4.757263 5.701932 3.409706 3.857225 12 H 6.261001 5.446782 6.034623 3.905293 3.399510 13 H 5.950507 4.660058 4.804940 3.409018 2.145917 14 H 4.137728 2.629890 2.462820 2.123289 1.082944 15 O 2.462682 1.667604 2.480166 2.428423 3.162281 16 C 3.566860 2.577688 2.775531 3.412917 3.696094 17 C 4.590681 3.911125 4.259970 4.658489 4.986202 18 H 4.971639 4.275342 4.832095 4.695949 4.977193 19 H 4.444518 4.135948 4.567445 5.072507 5.644480 20 H 5.511845 4.731142 4.846077 5.499911 5.636229 21 H 3.585761 2.717680 2.486798 3.880991 4.180543 22 H 4.244994 2.950817 2.959853 3.406433 3.252096 23 C 1.522382 2.530510 2.861422 3.913354 5.037539 24 C 2.588613 3.931182 4.285112 5.158143 6.382590 25 C 3.924711 5.053475 5.187338 6.430280 7.560532 26 H 4.739107 5.993005 6.164241 7.297674 8.480524 27 H 4.203573 5.109041 4.969049 6.565888 7.564808 28 H 4.213521 5.222024 5.439063 6.616524 7.724494 29 O 3.028602 4.502295 5.182195 5.480753 6.821327 30 C 3.408101 4.955448 5.690663 5.651006 7.028963 31 C 3.796403 5.283429 5.719803 6.092909 7.382245 32 O 3.029726 4.378838 4.596444 5.427155 6.623673 33 H 4.121073 5.514184 5.923942 6.117760 7.356878 34 H 4.777396 6.263396 6.634417 7.153741 8.438886 35 H 2.973131 4.441653 5.312044 4.881712 6.266385 36 H 4.413988 5.945038 6.740992 6.564536 7.958184 37 H 2.129705 2.657339 2.463109 4.130551 5.049006 38 H 2.140827 2.791927 3.186755 4.197496 5.246761 39 H 1.093854 2.200512 3.310885 2.797178 4.169081 40 H 1.095286 2.137335 2.731680 2.795070 4.028336 6 7 8 9 10 6 C 0.000000 7 C 1.397025 0.000000 8 C 2.400740 1.388638 0.000000 9 C 2.771159 2.415709 1.396930 0.000000 10 H 3.854318 3.387632 2.141077 1.083327 0.000000 11 H 3.389051 2.148584 1.086051 2.152895 2.457573 12 H 2.160496 1.085311 2.152899 3.402129 4.284361 13 H 1.086125 2.153595 3.386156 3.857263 4.940440 14 H 2.161125 3.406071 3.853450 3.359961 4.259688 15 O 4.354676 4.911043 4.477587 3.312061 3.482356 16 C 4.910492 5.739020 5.566638 4.513923 4.820513 17 C 6.058627 6.772506 6.544114 5.547238 5.724759 18 H 5.861303 6.452312 6.246134 5.406083 5.612187 19 H 6.771992 7.366334 6.948788 5.837253 5.813716 20 H 6.690666 7.536057 7.444359 6.494298 6.746584 21 H 5.497699 6.403486 6.218657 5.075428 5.327616 22 H 4.354976 5.358687 5.456734 4.607328 5.140472 23 C 6.300177 6.657872 5.859335 4.465383 4.070173 24 C 7.568553 7.753288 6.787676 5.428449 4.790857 25 C 8.824456 9.128678 8.226447 6.845968 6.258115 26 H 9.703103 9.914780 8.933535 7.582521 6.898455 27 H 8.876851 9.319380 8.537511 7.156305 6.699475 28 H 9.002977 9.336816 8.454392 7.067926 6.497285 29 O 7.881526 7.848423 6.723163 5.436953 4.598156 30 C 7.934441 7.700635 6.470918 5.322203 4.366066 31 C 8.338441 8.213809 7.079990 5.926135 5.097606 32 O 7.720102 7.825832 6.846154 5.579888 4.935988 33 H 8.195240 7.980315 6.853754 5.831048 5.033415 34 H 9.423700 9.311496 8.168919 7.011591 6.165113 35 H 7.059321 6.718529 5.450284 4.376914 3.376720 36 H 8.800159 8.460950 7.170056 6.107967 5.086592 37 H 6.369950 6.901726 6.266187 4.909418 4.695417 38 H 6.533399 6.955743 6.210994 4.827306 4.480965 39 H 5.156041 5.142461 4.110590 2.765971 2.121424 40 H 5.045356 5.141599 4.241322 2.959526 2.552272 11 12 13 14 15 11 H 0.000000 12 H 2.482287 0.000000 13 H 4.288799 2.486777 0.000000 14 H 4.939253 4.308695 2.496395 0.000000 15 O 5.304145 5.947557 5.122348 3.192248 0.000000 16 C 6.475590 6.735759 5.450035 3.323846 1.385360 17 C 7.350350 7.707954 6.568965 4.697583 2.371238 18 H 6.984250 7.308625 6.363660 4.848834 2.634674 19 H 7.672105 8.336137 7.388708 5.440823 2.648772 20 H 8.298026 8.441088 7.062894 5.175337 3.324181 21 H 7.149260 7.431515 6.007203 3.643312 2.066300 22 H 6.440511 6.288111 4.712554 2.701088 2.072580 23 C 6.473693 7.728735 7.180704 5.071110 3.013263 24 C 7.224586 8.789233 8.503664 6.509834 4.403707 25 C 8.706303 10.184915 9.701955 7.531055 5.298361 26 H 9.320878 10.949066 10.612352 8.509712 6.293831 27 H 9.112052 10.388590 9.680136 7.398943 5.481843 28 H 8.951000 10.398199 9.866211 7.666855 5.116280 29 O 6.979562 8.831189 8.889326 7.127850 4.712226 30 C 6.553518 8.606839 8.982569 7.487217 5.465185 31 C 7.239914 9.131579 9.336287 7.733136 6.114898 32 O 7.215247 8.815706 8.654006 6.807159 5.278610 33 H 6.940990 8.833491 9.182627 7.777574 6.553923 34 H 8.303565 10.228346 10.415658 8.745238 7.004691 35 H 5.478287 7.588454 8.125816 6.839710 5.033616 36 H 7.124128 9.316813 9.865957 8.466151 6.308562 37 H 6.980383 7.977247 7.152041 4.890632 3.389517 38 H 6.854470 8.028974 7.375863 5.206987 2.628353 39 H 4.561855 6.152664 6.177844 4.639446 2.553352 40 H 4.771277 6.151563 6.013118 4.403367 3.429110 16 17 18 19 20 16 C 0.000000 17 C 1.529007 0.000000 18 H 2.170626 1.093866 0.000000 19 H 2.169439 1.093940 1.767284 0.000000 20 H 2.174359 1.097030 1.778454 1.779645 0.000000 21 H 1.102120 2.165258 3.077733 2.518535 2.500252 22 H 1.106492 2.157019 2.520429 3.072163 2.477054 23 C 3.707411 4.528314 5.162699 4.127670 5.316173 24 C 5.147277 5.771091 6.371417 5.173236 6.558541 25 C 5.736794 6.148622 6.888745 5.407302 6.763231 26 H 6.801861 7.172186 7.871904 6.382436 7.799698 27 H 5.732075 6.267470 7.120577 5.626768 6.758247 28 H 5.436384 5.586841 6.319856 4.728144 6.157730 29 O 5.649433 6.045400 6.446328 5.351153 6.945012 30 C 6.570697 7.120605 7.423240 6.533609 8.078996 31 C 7.101991 7.842573 8.295911 7.303619 8.717314 32 O 6.099357 6.939902 7.523271 6.460268 7.728965 33 H 7.605526 8.479071 8.888444 8.042432 9.374755 34 H 7.915050 8.558780 9.057049 7.926250 9.390724 35 H 6.265759 6.908116 7.098819 6.455563 7.921871 36 H 7.424407 7.827100 8.060391 7.163718 8.797052 37 H 3.789039 4.789087 5.558222 4.516624 5.416647 38 H 3.124795 3.658149 4.340179 3.120448 4.431457 39 H 3.844360 4.602390 4.783764 4.372676 5.628486 40 H 4.508974 5.638118 6.004608 5.531995 6.532684 21 22 23 24 25 21 H 0.000000 22 H 1.758701 0.000000 23 C 3.366136 4.590488 0.000000 24 C 4.794564 6.081602 1.521690 0.000000 25 C 5.195551 6.730257 2.528945 1.525301 0.000000 26 H 6.285550 7.801065 3.472235 2.161596 1.092139 27 H 5.013144 6.648993 2.741398 2.156643 1.091104 28 H 4.951738 6.492643 2.808666 2.157423 1.091426 29 O 5.544008 6.624700 2.470449 1.447610 2.390893 30 C 6.533088 7.444611 3.328650 2.325652 3.447678 31 C 6.858315 7.926193 3.502534 2.323008 3.252183 32 O 5.710068 6.905827 2.425570 1.442920 2.425910 33 H 7.395565 8.329559 4.138299 3.211653 4.241445 34 H 7.602273 8.792199 4.248771 2.855188 3.297204 35 H 6.364910 7.041979 3.391736 2.847121 4.207710 36 H 7.440443 8.329298 4.312289 3.216824 4.069115 37 H 3.178344 4.547120 1.093270 2.137426 2.769284 38 H 2.827969 4.144527 1.092956 2.129866 2.694050 39 H 4.108612 4.570079 2.159331 2.884863 4.254291 40 H 4.459771 5.058613 2.155231 2.817294 4.249366 26 27 28 29 30 26 H 0.000000 27 H 1.779249 0.000000 28 H 1.774874 1.774189 0.000000 29 O 2.639180 3.346023 2.633630 0.000000 30 C 3.434160 4.295666 3.934245 1.418395 0.000000 31 C 3.072637 3.831685 4.090732 2.296523 1.521986 32 O 2.636567 2.731618 3.368339 2.299016 2.298365 33 H 4.091632 4.686075 5.122617 3.242516 2.202233 34 H 2.755779 3.892680 4.146322 2.771215 2.176624 35 H 4.380479 4.966518 4.649348 2.080258 1.095830 36 H 3.833265 5.016538 4.436725 2.046937 1.092411 37 H 3.740586 2.532846 3.186785 3.392704 4.156784 38 H 3.717127 2.971389 2.527363 2.761895 3.902205 39 H 4.973780 4.765349 4.394114 2.771891 3.085168 40 H 4.916311 4.468913 4.770742 3.312729 3.274618 31 32 33 34 35 31 C 0.000000 32 O 1.416141 0.000000 33 H 1.091945 2.044105 0.000000 34 H 1.099747 2.083749 1.785510 0.000000 35 H 2.174826 2.769579 2.428821 3.063935 0.000000 36 H 2.200803 3.242387 2.795008 2.424773 1.786933 37 H 3.977120 2.660592 4.508128 4.663059 4.249477 38 H 4.326361 3.353867 5.072991 4.968293 4.006559 39 H 3.893932 3.475097 4.260788 4.862456 2.497465 40 H 3.361839 2.696999 3.420385 4.417992 2.743661 36 37 38 39 40 36 H 0.000000 37 H 5.177282 0.000000 38 H 4.748558 1.754635 0.000000 39 H 3.939023 3.042794 2.466307 0.000000 40 H 4.324074 2.504084 3.050010 1.774355 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444922 -0.227330 -0.112986 2 6 0 -0.902053 0.391128 -0.574225 3 8 0 -0.919615 0.854533 -1.765995 4 6 0 -2.112729 -0.497326 -0.212729 5 6 0 -3.340707 -0.176685 -0.802429 6 6 0 -4.476035 -0.936139 -0.563062 7 6 0 -4.412026 -2.057829 0.267235 8 6 0 -3.198220 -2.396267 0.850716 9 6 0 -2.062471 -1.617629 0.615751 10 1 0 -1.129964 -1.897421 1.090879 11 1 0 -3.129534 -3.267836 1.495042 12 1 0 -5.297214 -2.658549 0.450207 13 1 0 -5.418645 -0.662645 -1.028200 14 1 0 -3.358081 0.675402 -1.470571 15 8 0 -1.098697 1.551096 0.607600 16 6 0 -1.391571 2.820276 0.135763 17 6 0 -1.209273 3.823832 1.274844 18 1 0 -1.859164 3.571615 2.117798 19 1 0 -0.176255 3.811703 1.634611 20 1 0 -1.451737 4.839783 0.939387 21 1 0 -0.747086 3.100829 -0.713117 22 1 0 -2.428906 2.894275 -0.242109 23 6 0 1.603967 0.709085 -0.425056 24 6 0 3.003257 0.160318 -0.187602 25 6 0 4.083363 1.206972 -0.441429 26 1 0 5.074523 0.761835 -0.330872 27 1 0 3.981716 1.608856 -1.450719 28 1 0 3.984611 2.025379 0.273881 29 8 0 3.189247 -0.321976 1.164573 30 6 0 3.233025 -1.739369 1.134159 31 6 0 3.785112 -2.026128 -0.254873 32 8 0 3.229379 -0.984259 -1.036619 33 1 0 3.459003 -2.982042 -0.669872 34 1 0 4.884119 -1.986506 -0.262445 35 1 0 2.231745 -2.166265 1.260806 36 1 0 3.881259 -2.084083 1.943065 37 1 0 1.521209 1.008274 -1.473329 38 1 0 1.492405 1.617893 0.171748 39 1 0 0.429032 -0.465152 0.954583 40 1 0 0.563094 -1.161948 -0.671712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5409355 0.2204985 0.1779530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1495.8672105452 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.05D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 5.32D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000823 0.000532 -0.004974 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.417849177 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070681 0.000314703 -0.001502895 2 6 -0.000660846 -0.001123630 0.000709367 3 8 -0.001043934 -0.002598583 0.000137087 4 6 0.001307321 0.000585616 0.001896459 5 6 0.000477005 0.000392080 -0.000780587 6 6 -0.000946379 0.000224059 0.000232777 7 6 0.000168603 0.000158238 0.000874594 8 6 0.000263580 -0.000956982 -0.000482242 9 6 -0.001447268 0.000582171 -0.000009257 10 1 -0.000165566 0.000230659 0.000508549 11 1 0.000006355 0.000106240 -0.000016603 12 1 0.000036838 0.000059799 0.000013635 13 1 -0.000035278 0.000017751 0.000055080 14 1 0.000342403 0.000586166 0.000290607 15 8 -0.001602801 0.003011527 -0.006475842 16 6 0.002641810 -0.001811950 0.002731391 17 6 0.000669511 0.000308682 0.000908215 18 1 0.000078676 -0.000057003 0.000119288 19 1 0.000091558 -0.000031563 0.000038850 20 1 -0.000262962 -0.000426654 -0.000128929 21 1 -0.000924144 0.001202092 0.000135431 22 1 -0.000405989 -0.000200361 0.000520508 23 6 0.000191842 0.000531014 0.000939996 24 6 -0.000233039 0.000078282 -0.000389887 25 6 0.000028224 -0.000004766 0.000010310 26 1 0.000007589 -0.000000315 0.000003627 27 1 0.000033051 -0.000001387 -0.000013630 28 1 -0.000023311 -0.000013016 -0.000010732 29 8 0.000322033 -0.000128681 0.000095889 30 6 -0.000126217 0.000153520 0.000085391 31 6 -0.000072389 0.000037125 0.000007054 32 8 0.000166578 -0.000170951 -0.000004246 33 1 -0.000009665 -0.000012781 0.000021350 34 1 0.000017238 -0.000009244 -0.000011863 35 1 0.000070971 -0.000042765 -0.000006510 36 1 0.000007224 -0.000020827 -0.000018210 37 1 0.000277588 0.000073064 -0.000289590 38 1 -0.000326311 -0.000186472 -0.000339999 39 1 0.000820111 -0.000993146 0.001033860 40 1 0.000189311 0.000138291 -0.000888295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006475842 RMS 0.000943684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006553724 RMS 0.000770341 Search for a local minimum. Step number 2 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-5.49D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0691D+00 Trust test= 1.01D+00 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00230 0.00230 0.00375 0.00432 Eigenvalues --- 0.00462 0.00478 0.00957 0.01247 0.01345 Eigenvalues --- 0.01780 0.02115 0.02133 0.02158 0.02162 Eigenvalues --- 0.02182 0.02187 0.02202 0.02219 0.03294 Eigenvalues --- 0.03704 0.04739 0.04842 0.04939 0.04990 Eigenvalues --- 0.05043 0.05072 0.05205 0.05571 0.05631 Eigenvalues --- 0.05708 0.05719 0.05765 0.06051 0.06113 Eigenvalues --- 0.07883 0.07960 0.08989 0.09122 0.09767 Eigenvalues --- 0.10384 0.10974 0.11083 0.11157 0.11687 Eigenvalues --- 0.11997 0.12170 0.12662 0.13762 0.14779 Eigenvalues --- 0.15978 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16066 0.18364 0.18970 0.19249 0.19444 Eigenvalues --- 0.21796 0.21992 0.21999 0.22002 0.22155 Eigenvalues --- 0.22192 0.22571 0.23574 0.25088 0.27179 Eigenvalues --- 0.28247 0.28369 0.29463 0.29866 0.30081 Eigenvalues --- 0.30198 0.32791 0.33148 0.33708 0.34002 Eigenvalues --- 0.34143 0.34206 0.34411 0.34431 0.34444 Eigenvalues --- 0.34469 0.34474 0.34532 0.34562 0.34588 Eigenvalues --- 0.34649 0.34692 0.35264 0.35270 0.35358 Eigenvalues --- 0.35587 0.35633 0.35724 0.37350 0.41052 Eigenvalues --- 0.42083 0.42119 0.42334 0.45884 0.46217 Eigenvalues --- 0.46942 0.47503 0.47909 0.76455 RFO step: Lambda=-3.11513273D-03 EMin= 2.13709976D-03 Quartic linear search produced a step of 0.10447. Iteration 1 RMS(Cart)= 0.11974519 RMS(Int)= 0.01820280 Iteration 2 RMS(Cart)= 0.07265493 RMS(Int)= 0.00300966 Iteration 3 RMS(Cart)= 0.00463207 RMS(Int)= 0.00003314 Iteration 4 RMS(Cart)= 0.00001520 RMS(Int)= 0.00003251 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93338 0.00126 -0.00089 0.00424 0.00335 2.93673 R2 2.87689 -0.00001 -0.00012 -0.00012 -0.00024 2.87665 R3 2.06708 -0.00096 0.00007 -0.00287 -0.00280 2.06429 R4 2.06979 0.00043 -0.00001 0.00131 0.00130 2.07109 R5 2.41661 -0.00094 0.00165 -0.00017 0.00148 2.41809 R6 2.91886 0.00229 -0.00004 0.00845 0.00841 2.92726 R7 3.15132 -0.00220 -0.00233 -0.01345 -0.01578 3.13553 R8 2.64459 0.00053 -0.00004 0.00126 0.00122 2.64582 R9 2.63479 0.00111 -0.00027 0.00236 0.00209 2.63688 R10 2.62055 0.00072 -0.00002 0.00158 0.00155 2.62211 R11 2.04647 0.00012 -0.00001 0.00034 0.00032 2.04679 R12 2.63999 -0.00068 -0.00010 -0.00165 -0.00176 2.63824 R13 2.05248 0.00005 -0.00000 0.00016 0.00016 2.05264 R14 2.62414 0.00041 0.00009 0.00091 0.00099 2.62514 R15 2.05094 0.00002 -0.00000 0.00007 0.00006 2.05100 R16 2.63981 -0.00037 -0.00018 -0.00097 -0.00114 2.63867 R17 2.05234 0.00006 -0.00000 0.00016 0.00016 2.05250 R18 2.04719 -0.00052 -0.00002 -0.00153 -0.00155 2.04564 R19 2.61795 0.00424 -0.00141 0.00849 0.00709 2.62504 R20 2.88940 -0.00014 -0.00011 -0.00056 -0.00067 2.88873 R21 2.08271 -0.00106 -0.00052 -0.00367 -0.00419 2.07852 R22 2.09097 0.00045 -0.00037 0.00118 0.00081 2.09178 R23 2.06711 -0.00006 0.00007 -0.00013 -0.00005 2.06705 R24 2.06725 -0.00002 0.00018 0.00007 0.00025 2.06750 R25 2.07309 0.00009 -0.00002 0.00026 0.00024 2.07332 R26 2.87558 0.00025 -0.00002 0.00087 0.00085 2.87643 R27 2.06598 0.00013 0.00006 0.00042 0.00048 2.06647 R28 2.06539 0.00019 -0.00006 0.00053 0.00047 2.06586 R29 2.88240 0.00004 0.00001 0.00016 0.00017 2.88257 R30 2.73559 -0.00028 -0.00008 -0.00093 -0.00102 2.73457 R31 2.72672 -0.00008 -0.00000 -0.00024 -0.00024 2.72648 R32 2.06384 -0.00000 -0.00001 -0.00001 -0.00002 2.06382 R33 2.06189 0.00002 0.00001 0.00007 0.00008 2.06197 R34 2.06250 0.00002 0.00000 0.00006 0.00006 2.06256 R35 2.68038 0.00006 -0.00002 0.00009 0.00007 2.68045 R36 2.87614 -0.00002 -0.00000 0.00002 0.00002 2.87616 R37 2.07082 -0.00007 -0.00001 -0.00021 -0.00022 2.07060 R38 2.06436 0.00002 -0.00001 0.00004 0.00004 2.06439 R39 2.67612 0.00001 0.00001 0.00011 0.00013 2.67624 R40 2.06348 -0.00001 -0.00000 -0.00004 -0.00004 2.06344 R41 2.07822 0.00002 -0.00000 0.00006 0.00006 2.07828 A1 1.93335 -0.00004 0.00122 -0.00071 0.00049 1.93385 A2 1.94337 -0.00059 -0.00149 -0.00858 -0.01008 1.93329 A3 1.85670 0.00083 -0.00069 0.01025 0.00957 1.86627 A4 1.92288 0.00015 -0.00006 -0.00310 -0.00319 1.91969 A5 1.91576 -0.00060 0.00001 -0.00341 -0.00341 1.91235 A6 1.89010 0.00027 0.00099 0.00615 0.00716 1.89726 A7 2.01884 -0.00040 0.00053 -0.00002 0.00051 2.01935 A8 1.96214 0.00274 -0.00222 0.01978 0.01727 1.97942 A9 1.74049 -0.00066 -0.00684 -0.01021 -0.01714 1.72335 A10 1.99960 -0.00115 0.00066 -0.00180 -0.00119 1.99841 A11 1.98972 -0.00068 0.01229 -0.00852 0.00379 1.99351 A12 1.71309 0.00024 -0.00503 -0.00153 -0.00664 1.70645 A13 2.04582 -0.00034 0.00065 -0.00091 -0.00028 2.04554 A14 2.18095 0.00139 -0.00076 0.00536 0.00458 2.18553 A15 2.05569 -0.00105 0.00009 -0.00404 -0.00396 2.05172 A16 2.11785 0.00054 0.00000 0.00259 0.00259 2.12044 A17 2.04242 0.00016 0.00032 0.00166 0.00198 2.04439 A18 2.12265 -0.00070 -0.00033 -0.00430 -0.00464 2.11802 A19 2.09994 0.00007 -0.00009 0.00008 -0.00002 2.09993 A20 2.09290 0.00000 0.00006 0.00020 0.00027 2.09316 A21 2.09032 -0.00007 0.00002 -0.00031 -0.00029 2.09004 A22 2.07769 -0.00028 -0.00000 -0.00169 -0.00170 2.07599 A23 2.10278 0.00012 -0.00003 0.00070 0.00067 2.10345 A24 2.10271 0.00016 0.00004 0.00098 0.00102 2.10373 A25 2.09919 0.00044 0.00005 0.00179 0.00184 2.10103 A26 2.09457 -0.00025 -0.00000 -0.00112 -0.00112 2.09345 A27 2.08942 -0.00018 -0.00005 -0.00067 -0.00071 2.08870 A28 2.11590 0.00028 -0.00005 0.00123 0.00117 2.11707 A29 2.09342 0.00013 -0.00008 0.00103 0.00094 2.09436 A30 2.07386 -0.00041 0.00014 -0.00227 -0.00214 2.07172 A31 2.00514 -0.00655 -0.01066 -0.03417 -0.04483 1.96031 A32 1.89902 0.00193 -0.00118 0.00887 0.00769 1.90672 A33 1.95187 -0.00130 -0.00065 -0.00864 -0.00933 1.94254 A34 1.95603 -0.00036 -0.00037 -0.00120 -0.00157 1.95446 A35 1.91453 0.00042 0.00230 0.00646 0.00876 1.92329 A36 1.89895 -0.00087 0.00101 -0.00372 -0.00271 1.89623 A37 1.84228 0.00012 -0.00094 -0.00191 -0.00288 1.83940 A38 1.93042 -0.00007 0.00063 -0.00006 0.00057 1.93099 A39 1.92870 -0.00014 0.00063 -0.00070 -0.00008 1.92862 A40 1.93230 0.00073 -0.00090 0.00433 0.00343 1.93573 A41 1.88078 0.00007 -0.00023 -0.00005 -0.00028 1.88050 A42 1.89427 -0.00031 -0.00001 -0.00171 -0.00172 1.89255 A43 1.89604 -0.00030 -0.00012 -0.00197 -0.00210 1.89395 A44 2.03341 0.00009 0.00006 -0.00016 -0.00010 2.03331 A45 1.88310 0.00023 0.00030 0.00304 0.00334 1.88644 A46 1.89845 -0.00002 -0.00050 -0.00070 -0.00120 1.89724 A47 1.89434 -0.00030 -0.00034 -0.00266 -0.00300 1.89134 A48 1.88444 -0.00016 -0.00026 -0.00273 -0.00299 1.88144 A49 1.86324 0.00018 0.00083 0.00361 0.00443 1.86767 A50 1.95815 0.00009 0.00006 0.00036 0.00042 1.95856 A51 1.96498 -0.00006 0.00001 -0.00034 -0.00033 1.96465 A52 1.91596 -0.00003 -0.00009 -0.00021 -0.00029 1.91567 A53 1.86824 -0.00002 -0.00003 0.00002 -0.00001 1.86823 A54 1.91286 -0.00006 0.00002 -0.00032 -0.00030 1.91255 A55 1.83921 0.00009 0.00003 0.00050 0.00052 1.83973 A56 1.92424 -0.00000 -0.00000 -0.00007 -0.00007 1.92416 A57 1.91847 0.00003 0.00002 0.00024 0.00026 1.91873 A58 1.91921 -0.00001 -0.00001 -0.00007 -0.00008 1.91913 A59 1.90531 -0.00002 -0.00003 -0.00019 -0.00021 1.90510 A60 1.89800 -0.00000 -0.00002 -0.00009 -0.00011 1.89789 A61 1.89824 0.00001 0.00004 0.00018 0.00021 1.89846 A62 1.89322 -0.00001 -0.00001 -0.00050 -0.00051 1.89271 A63 1.79163 -0.00003 -0.00000 -0.00029 -0.00029 1.79134 A64 1.93757 -0.00000 -0.00002 -0.00006 -0.00008 1.93749 A65 1.89417 0.00001 -0.00002 -0.00011 -0.00012 1.89405 A66 1.94284 0.00001 0.00003 0.00015 0.00018 1.94302 A67 1.98350 -0.00002 -0.00000 -0.00014 -0.00014 1.98336 A68 1.91101 0.00002 0.00001 0.00039 0.00039 1.91141 A69 1.79552 -0.00003 -0.00001 0.00010 0.00008 1.79560 A70 1.98609 0.00001 0.00001 0.00006 0.00008 1.98617 A71 1.94120 0.00000 0.00001 -0.00008 -0.00007 1.94113 A72 1.89342 0.00000 -0.00000 -0.00012 -0.00012 1.89330 A73 1.94106 0.00001 -0.00001 -0.00008 -0.00009 1.94097 A74 1.90432 0.00001 0.00000 0.00011 0.00011 1.90443 A75 1.89682 -0.00003 -0.00002 -0.00006 -0.00009 1.89673 D1 0.84851 -0.00101 0.00186 -0.05666 -0.05481 0.79370 D2 -3.09215 -0.00025 0.00103 -0.03822 -0.03718 -3.12934 D3 -1.29303 0.00047 -0.00885 -0.03928 -0.04813 -1.34115 D4 2.99480 -0.00127 0.00161 -0.06720 -0.06558 2.92922 D5 -0.94586 -0.00050 0.00079 -0.04876 -0.04795 -0.99382 D6 0.85326 0.00021 -0.00909 -0.04982 -0.05889 0.79437 D7 -1.23263 -0.00077 0.00158 -0.05831 -0.05675 -1.28938 D8 1.10989 -0.00000 0.00075 -0.03987 -0.03912 1.07077 D9 2.90902 0.00071 -0.00912 -0.04094 -0.05007 2.85895 D10 -3.01207 -0.00040 -0.00006 -0.00355 -0.00361 -3.01568 D11 -0.87755 -0.00055 -0.00023 -0.00475 -0.00498 -0.88252 D12 1.13742 -0.00023 0.00064 0.00075 0.00139 1.13881 D13 1.11301 0.00028 0.00102 0.01004 0.01106 1.12407 D14 -3.03566 0.00013 0.00085 0.00885 0.00970 -3.02595 D15 -1.02069 0.00045 0.00172 0.01435 0.01607 -1.00462 D16 -0.96686 0.00023 -0.00017 0.00650 0.00633 -0.96053 D17 1.16766 0.00008 -0.00034 0.00531 0.00497 1.17263 D18 -3.10056 0.00040 0.00053 0.01081 0.01134 -3.08922 D19 -2.92848 0.00035 0.00177 0.12676 0.12854 -2.79994 D20 0.17115 0.00051 0.00121 0.13845 0.13969 0.31084 D21 -0.57677 0.00144 0.00092 0.14570 0.14662 -0.43015 D22 2.52286 0.00160 0.00036 0.15739 0.15777 2.68063 D23 1.53776 0.00028 0.01268 0.13384 0.14648 1.68424 D24 -1.64580 0.00044 0.01211 0.14553 0.15763 -1.48817 D25 2.27458 0.00041 0.01443 0.31092 0.32510 2.59967 D26 0.11251 0.00166 0.01175 0.32190 0.33369 0.44620 D27 -2.00933 0.00317 0.00854 0.32873 0.33749 -1.67184 D28 3.11434 0.00044 -0.00037 0.01964 0.01924 3.13359 D29 -0.00289 0.00049 0.00018 0.02223 0.02239 0.01950 D30 0.01162 0.00023 0.00018 0.00858 0.00876 0.02039 D31 -3.10561 0.00028 0.00073 0.01117 0.01191 -3.09370 D32 -3.09892 -0.00038 0.00027 -0.01896 -0.01870 -3.11762 D33 0.04298 -0.00018 0.00115 -0.01026 -0.00910 0.03388 D34 0.00049 -0.00020 -0.00029 -0.00714 -0.00743 -0.00695 D35 -3.14080 -0.00000 0.00060 0.00156 0.00217 -3.13863 D36 -0.01393 -0.00015 0.00006 -0.00590 -0.00586 -0.01979 D37 3.13506 -0.00005 0.00002 -0.00140 -0.00139 3.13367 D38 3.10217 -0.00020 -0.00051 -0.00852 -0.00904 3.09313 D39 -0.03201 -0.00009 -0.00055 -0.00403 -0.00458 -0.03659 D40 0.00380 0.00003 -0.00018 0.00148 0.00129 0.00509 D41 -3.13324 0.00008 -0.00012 0.00341 0.00329 -3.12995 D42 3.13800 -0.00008 -0.00014 -0.00301 -0.00316 3.13483 D43 0.00096 -0.00002 -0.00008 -0.00108 -0.00116 -0.00021 D44 0.00814 0.00000 0.00007 -0.00008 -0.00000 0.00814 D45 -3.13646 0.00005 -0.00002 0.00144 0.00143 -3.13503 D46 -3.13801 -0.00005 0.00001 -0.00201 -0.00200 -3.14001 D47 0.00058 -0.00001 -0.00008 -0.00049 -0.00058 0.00000 D48 -0.01037 0.00009 0.00017 0.00303 0.00321 -0.00716 D49 3.13092 -0.00011 -0.00071 -0.00558 -0.00627 3.12465 D50 3.13422 0.00004 0.00026 0.00152 0.00178 3.13601 D51 -0.00767 -0.00015 -0.00061 -0.00709 -0.00769 -0.01537 D52 -2.90500 0.00031 0.00148 0.03000 0.03150 -2.87349 D53 -0.78739 0.00130 0.00315 0.03855 0.04166 -0.74573 D54 1.27745 0.00033 0.00125 0.02947 0.03074 1.30819 D55 -1.02289 -0.00009 -0.00025 -0.00288 -0.00311 -1.02601 D56 1.05834 -0.00014 0.00026 -0.00343 -0.00315 1.05519 D57 -3.12332 -0.00014 -0.00007 -0.00353 -0.00358 -3.12691 D58 3.12002 0.00001 -0.00016 -0.00199 -0.00216 3.11786 D59 -1.08193 -0.00003 0.00036 -0.00254 -0.00219 -1.08413 D60 1.01958 -0.00003 0.00002 -0.00264 -0.00263 1.01696 D61 1.11275 0.00012 -0.00080 -0.00115 -0.00195 1.11080 D62 -3.08920 0.00007 -0.00028 -0.00171 -0.00199 -3.09119 D63 -0.98768 0.00008 -0.00061 -0.00181 -0.00242 -0.99011 D64 -3.07464 0.00008 0.00027 0.00355 0.00382 -3.07082 D65 -0.96574 0.00007 0.00028 0.00359 0.00387 -0.96187 D66 1.07719 0.00012 0.00027 0.00386 0.00413 1.08132 D67 1.07991 -0.00005 0.00010 0.00176 0.00186 1.08177 D68 -3.09437 -0.00006 0.00011 0.00180 0.00191 -3.09247 D69 -1.05144 -0.00001 0.00010 0.00207 0.00217 -1.04928 D70 -0.93363 -0.00002 -0.00056 0.00033 -0.00023 -0.93386 D71 1.17527 -0.00003 -0.00055 0.00036 -0.00018 1.17509 D72 -3.06498 0.00002 -0.00056 0.00064 0.00008 -3.06491 D73 -3.07201 -0.00001 0.00003 0.00012 0.00015 -3.07186 D74 -0.97078 -0.00001 0.00000 0.00000 0.00001 -0.97077 D75 1.11854 0.00000 0.00006 0.00033 0.00038 1.11892 D76 1.04733 0.00003 -0.00001 0.00031 0.00030 1.04764 D77 -3.13462 0.00003 -0.00003 0.00019 0.00017 -3.13446 D78 -1.04531 0.00004 0.00003 0.00052 0.00054 -1.04476 D79 -0.93889 -0.00003 -0.00003 -0.00012 -0.00016 -0.93905 D80 1.16234 -0.00003 -0.00005 -0.00024 -0.00030 1.16204 D81 -3.03153 -0.00002 -0.00000 0.00008 0.00008 -3.03145 D82 1.87668 -0.00007 -0.00017 -0.00387 -0.00404 1.87264 D83 -2.24686 -0.00002 -0.00012 -0.00362 -0.00374 -2.25059 D84 -0.21134 -0.00006 -0.00010 -0.00374 -0.00383 -0.21517 D85 -2.31515 0.00009 0.00010 0.00379 0.00388 -2.31127 D86 1.80993 0.00004 0.00007 0.00369 0.00376 1.81369 D87 -0.19495 0.00005 0.00008 0.00356 0.00364 -0.19132 D88 0.49919 0.00005 0.00008 0.00249 0.00256 0.50175 D89 -1.57838 0.00005 0.00005 0.00250 0.00255 -1.57583 D90 2.60375 0.00002 0.00006 0.00213 0.00219 2.60594 D91 -0.60143 -0.00000 -0.00002 -0.00030 -0.00033 -0.60175 D92 -2.64599 0.00001 -0.00001 -0.00025 -0.00026 -2.64626 D93 1.47798 -0.00001 -0.00004 -0.00038 -0.00042 1.47756 D94 1.47245 -0.00001 -0.00003 -0.00047 -0.00050 1.47195 D95 -0.57212 -0.00001 -0.00002 -0.00042 -0.00044 -0.57256 D96 -2.73133 -0.00002 -0.00004 -0.00055 -0.00060 -2.73193 D97 -2.64327 0.00001 -0.00000 0.00006 0.00006 -2.64321 D98 1.59534 0.00002 0.00001 0.00012 0.00012 1.59547 D99 -0.56387 0.00001 -0.00001 -0.00002 -0.00003 -0.56390 D100 0.49038 -0.00002 -0.00004 -0.00206 -0.00210 0.48828 D101 2.59962 -0.00003 -0.00004 -0.00199 -0.00203 2.59759 D102 -1.58912 -0.00002 -0.00005 -0.00198 -0.00203 -1.59115 Item Value Threshold Converged? Maximum Force 0.006554 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 1.057640 0.001800 NO RMS Displacement 0.180614 0.001200 NO Predicted change in Energy=-2.422084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071911 -0.073005 -0.034662 2 6 0 0.086404 -0.114705 1.518761 3 8 0 1.244499 -0.139620 2.062421 4 6 0 -0.907941 0.878329 2.170446 5 6 0 -0.684261 1.222139 3.509123 6 6 0 -1.514090 2.110847 4.177630 7 6 0 -2.588937 2.706142 3.514753 8 6 0 -2.815303 2.389306 2.181282 9 6 0 -1.984959 1.481949 1.520255 10 1 0 -2.195720 1.242717 0.485767 11 1 0 -3.643175 2.847602 1.648104 12 1 0 -3.233656 3.409964 4.031420 13 1 0 -1.321284 2.354012 5.218564 14 1 0 0.180100 0.784842 3.993673 15 8 0 -0.800338 -1.499236 1.742115 16 6 0 -0.424476 -2.187117 2.888925 17 6 0 -0.989504 -3.606417 2.833154 18 1 0 -2.080037 -3.584282 2.751125 19 1 0 -0.600257 -4.139811 1.960815 20 1 0 -0.720781 -4.170561 3.734975 21 1 0 0.669797 -2.217959 2.995723 22 1 0 -0.795555 -1.694328 3.808019 23 6 0 1.055559 -1.081324 -0.611721 24 6 0 1.272221 -1.033495 -2.117603 25 6 0 2.196976 -2.145323 -2.602877 26 1 0 2.386538 -2.039037 -3.673164 27 1 0 3.145454 -2.101522 -2.065217 28 1 0 1.736011 -3.118228 -2.423305 29 8 0 0.036430 -1.155239 -2.860578 30 6 0 -0.281437 0.111711 -3.413523 31 6 0 1.088824 0.748430 -3.596421 32 8 0 1.819469 0.248141 -2.491200 33 1 0 1.079107 1.838845 -3.539866 34 1 0 1.546683 0.441211 -4.547995 35 1 0 -0.903570 0.695510 -2.725980 36 1 0 -0.820657 -0.044104 -4.350735 37 1 0 2.020971 -0.933514 -0.119855 38 1 0 0.716565 -2.088361 -0.354708 39 1 0 -0.931983 -0.269132 -0.418085 40 1 0 0.369101 0.939863 -0.329510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554051 0.000000 3 O 2.403572 1.279598 0.000000 4 C 2.593771 1.549042 2.383460 0.000000 5 C 3.848066 2.518456 2.769016 1.400105 0.000000 6 C 5.002800 3.818932 4.141077 2.432140 1.387558 7 C 5.234703 4.370196 4.990276 2.823794 2.414557 8 C 4.394245 3.889590 4.784515 2.433352 2.768896 9 C 3.011040 2.615311 3.654152 1.395377 2.390589 10 H 2.672849 2.849169 4.028871 2.151581 3.380180 11 H 5.016325 4.764636 5.743214 3.410629 3.854957 12 H 6.292128 5.455231 6.044036 3.909137 3.399822 13 H 5.952125 4.665264 4.771025 3.411674 2.146887 14 H 4.120084 2.634986 2.391089 2.125259 1.083114 15 O 2.439650 1.659254 2.476390 2.418235 3.246794 16 C 3.641873 2.536383 2.767821 3.185421 3.474934 17 C 4.672898 3.882944 4.195650 4.534178 4.885188 18 H 4.971977 4.272019 4.836585 4.650365 5.062059 19 H 4.579591 4.107115 4.406243 5.031932 5.581651 20 H 5.623921 4.691814 4.786256 5.289051 5.397551 21 H 3.760523 2.635421 2.349645 3.571741 3.732470 22 H 4.259975 2.917835 3.102587 3.051694 2.933855 23 C 1.522258 2.532305 2.841398 3.928871 5.031329 24 C 2.588808 3.933635 4.274621 5.176441 6.369910 25 C 3.925064 5.056266 5.166726 6.447293 7.549693 26 H 4.739354 5.995811 6.148900 7.315216 8.464651 27 H 4.205318 5.113720 4.949756 6.576501 7.535696 28 H 4.212865 5.223241 5.406980 6.638185 7.738877 29 O 3.026267 4.501536 5.169800 5.508034 6.836989 30 C 3.402304 4.951161 5.690132 5.671060 7.022702 31 C 3.794073 5.283459 5.730215 6.104154 7.338732 32 O 3.031777 4.383488 4.606128 5.437541 6.574284 33 H 4.117775 5.512851 5.943677 6.121979 7.292328 34 H 4.775933 6.264741 6.642761 7.166149 8.396672 35 H 2.964012 4.433320 5.314172 4.899840 6.261146 36 H 4.407494 5.939590 6.738142 6.586677 7.962371 37 H 2.132268 2.664219 2.448572 4.136034 5.013442 38 H 2.140016 2.793261 3.149416 4.220980 5.277397 39 H 1.092374 2.193703 3.302537 2.831561 4.208113 40 H 1.095974 2.146658 2.766394 2.807918 3.990533 6 7 8 9 10 6 C 0.000000 7 C 1.396094 0.000000 8 C 2.399188 1.389163 0.000000 9 C 2.771078 2.416911 1.396325 0.000000 10 H 3.853326 3.386885 2.138532 1.082505 0.000000 11 H 3.387376 2.148443 1.086134 2.151984 2.453937 12 H 2.160091 1.085345 2.154013 3.403298 4.283214 13 H 1.086208 2.152652 3.385029 3.857260 4.939533 14 H 2.159261 3.404162 3.851169 3.360243 4.261405 15 O 4.412921 4.901687 4.401558 3.215589 3.323223 16 C 4.617414 5.387071 5.211570 4.215497 4.547114 17 C 5.896601 6.547607 6.301362 5.348467 5.520805 18 H 5.898280 6.357007 6.045584 5.214478 5.333399 19 H 6.694781 7.296345 6.898145 5.806521 5.804557 20 H 6.346760 7.129344 7.059238 6.201129 6.483547 21 H 4.990473 5.927521 5.834049 4.786863 5.146586 22 H 3.890021 4.760920 4.837533 4.091123 4.650167 23 C 6.303248 6.682443 5.901670 4.512255 4.144450 24 C 7.568380 7.785683 6.848637 5.492785 4.897478 25 C 8.823959 9.157896 8.280940 6.902601 6.349355 26 H 9.699041 9.946769 8.996883 7.647151 7.004549 27 H 8.855989 9.334503 8.586671 7.212351 6.798500 28 H 9.026557 9.374913 8.499977 7.110479 6.552790 29 O 7.912509 7.902384 6.790915 5.498406 4.683024 30 C 7.946167 7.749622 6.550553 5.396452 4.488665 31 C 8.310668 8.241806 7.163556 6.013864 5.262776 32 O 7.684763 7.845208 6.920822 5.664603 5.096396 33 H 8.146067 7.998401 6.942692 5.926272 5.223561 34 H 9.396411 9.340298 8.252585 7.097837 6.323508 35 H 7.073594 6.769775 5.532168 4.451786 3.504912 36 H 8.823700 8.518015 7.250334 6.176808 5.190227 37 H 6.342962 6.907150 6.302849 4.957005 4.783644 38 H 6.568961 6.991876 6.241381 4.853950 4.503763 39 H 5.208046 5.202400 4.167840 2.816417 2.167872 40 H 5.023138 5.162179 4.306436 3.042546 2.708266 11 12 13 14 15 11 H 0.000000 12 H 2.482771 0.000000 13 H 4.287540 2.486266 0.000000 14 H 4.937014 4.306556 2.493352 0.000000 15 O 5.194763 5.938198 5.215803 3.353771 0.000000 16 C 6.103119 6.365855 5.182020 3.227773 1.389110 17 C 7.078183 7.463355 6.428605 4.690194 2.380412 18 H 6.710379 7.203435 6.475129 5.073597 2.646346 19 H 7.627653 8.259619 7.300860 5.384577 2.657160 20 H 7.883529 7.991670 6.718012 5.043265 3.333736 21 H 6.788057 6.926986 5.459702 3.201955 2.061405 22 H 5.779559 5.661100 4.319153 2.670702 2.075100 23 C 6.528505 7.754212 7.172388 5.045657 3.026475 24 C 7.307844 8.823703 8.486508 6.468908 4.405660 25 C 8.781088 10.216010 9.684890 7.494539 5.317920 26 H 9.410238 10.983570 10.588184 8.463040 6.306569 27 H 9.185209 10.403774 9.636234 7.337205 5.516140 28 H 9.005729 10.439270 9.883857 7.670229 5.138573 29 O 7.063317 8.890117 8.912394 7.124978 4.690768 30 C 6.663816 8.661480 8.978982 7.452024 5.426326 31 C 7.369083 9.162508 9.278496 7.644386 6.092693 32 O 7.330178 8.836049 8.587170 6.710377 5.276142 33 H 7.087495 8.853966 9.096009 7.659853 6.524908 34 H 8.433089 10.260190 10.357109 8.657119 6.988514 35 H 5.591918 7.645915 8.126555 6.807059 4.979101 36 H 7.232886 9.381560 9.877909 8.444987 6.264236 37 H 7.035984 7.981854 7.104732 4.823139 3.427355 38 H 6.883482 8.066842 7.412750 5.239418 2.654191 39 H 4.618845 6.215428 6.229306 4.670245 2.489368 40 H 4.863002 6.172436 5.969786 4.330088 3.407114 16 17 18 19 20 16 C 0.000000 17 C 1.528652 0.000000 18 H 2.170701 1.093838 0.000000 19 H 2.169171 1.094075 1.767188 0.000000 20 H 2.176613 1.097156 1.777431 1.778515 0.000000 21 H 1.099904 2.169682 3.080301 2.525388 2.508556 22 H 1.106921 2.155008 2.517707 3.070944 2.478438 23 C 3.958258 4.735561 5.235026 4.325969 5.620724 24 C 5.410633 6.020409 6.438064 5.457918 6.932959 25 C 6.085528 6.468298 7.002055 5.712248 7.265209 26 H 7.140360 7.495766 7.975560 6.713859 8.311399 27 H 6.106984 6.584575 7.259579 5.864632 7.271240 28 H 5.809859 5.941138 6.446251 5.071714 6.713244 29 O 5.859522 6.283264 6.470773 5.706038 7.291561 30 C 6.710136 7.303890 7.409332 6.860072 8.344573 31 C 7.277859 8.038879 8.312966 7.591493 9.012242 32 O 6.317557 7.148195 7.574667 6.702957 8.046307 33 H 7.732949 8.633969 8.886341 8.295908 9.606033 34 H 8.130274 8.791865 9.090370 8.243768 9.747688 35 H 6.329789 7.029789 7.049778 6.740799 8.090488 36 H 7.560566 8.020402 8.034632 7.527221 9.078344 37 H 4.074861 4.992758 5.664571 4.634691 5.731963 38 H 3.439896 3.921432 4.439027 3.362159 4.809057 39 H 3.856494 4.659542 4.727805 4.555367 5.702075 40 H 4.556983 5.702360 5.996372 5.655823 6.619994 21 22 23 24 25 21 H 0.000000 22 H 1.755354 0.000000 23 C 3.801895 4.830786 0.000000 24 C 5.283179 6.310736 1.522140 0.000000 25 C 5.803609 7.089303 2.529748 1.525393 0.000000 26 H 6.888634 8.137114 3.472917 2.161616 1.092129 27 H 5.635207 7.084649 2.742465 2.156949 1.091149 28 H 5.595817 6.875007 2.809596 2.157468 1.091457 29 O 5.985549 6.741884 2.470110 1.447071 2.390530 30 C 6.885539 7.461686 3.325806 2.324814 3.448750 31 C 7.240954 8.021451 3.501077 2.322884 3.254064 32 O 6.124519 7.091664 2.425588 1.442791 2.425624 33 H 7.703190 8.365948 4.135454 3.210990 4.242779 34 H 8.046602 8.936977 4.248949 2.856026 3.300987 35 H 6.610724 6.958170 3.386062 2.844934 4.207002 36 H 7.804970 8.324010 4.310016 3.216506 4.071393 37 H 3.630744 4.892837 1.093527 2.135795 2.768547 38 H 3.353263 4.446354 1.093205 2.128215 2.692420 39 H 4.244728 4.462034 2.155800 2.886369 4.252504 40 H 4.595589 5.041283 2.153153 2.811947 4.245903 26 27 28 29 30 26 H 0.000000 27 H 1.779143 0.000000 28 H 1.774820 1.774386 0.000000 29 O 2.639015 3.345755 2.633080 0.000000 30 C 3.436746 4.296500 3.934862 1.418432 0.000000 31 C 3.075699 3.833607 4.092199 2.296290 1.521997 32 O 2.636245 2.731413 3.368088 2.298943 2.298498 33 H 4.094522 4.687310 5.123554 3.242398 2.202279 34 H 2.760854 3.896889 4.149669 2.770720 2.176607 35 H 4.381748 4.965339 4.647968 2.080142 1.095713 36 H 3.837311 5.018625 4.438669 2.046897 1.092430 37 H 3.739227 2.532417 3.187485 3.391036 4.152327 38 H 3.715292 2.970777 2.525667 2.759110 3.897778 39 H 4.974001 4.764052 4.388217 2.772866 3.088835 40 H 4.911611 4.468875 4.766605 3.302488 3.258860 31 32 33 34 35 31 C 0.000000 32 O 1.416207 0.000000 33 H 1.091924 2.044058 0.000000 34 H 1.099778 2.083768 1.785590 0.000000 35 H 2.174879 2.769512 2.429122 3.064008 0.000000 36 H 2.200731 3.242459 2.795015 2.424612 1.787102 37 H 3.972951 2.657102 4.502172 4.660819 4.242469 38 H 4.323733 3.352647 5.069479 4.967040 3.999713 39 H 3.901398 3.483657 4.270078 4.868729 2.501544 40 H 3.350725 2.693502 3.408616 4.408057 2.724420 36 37 38 39 40 36 H 0.000000 37 H 5.173611 0.000000 38 H 4.744499 1.757926 0.000000 39 H 3.940656 3.041427 2.455875 0.000000 40 H 4.307432 2.506426 3.048198 1.778295 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507320 -0.199182 -0.095148 2 6 0 -0.855978 0.385360 -0.558617 3 8 0 -0.875929 0.877809 -1.739492 4 6 0 -2.062672 -0.525783 -0.222108 5 6 0 -3.244498 -0.314766 -0.942563 6 6 0 -4.376443 -1.085851 -0.720197 7 6 0 -4.353434 -2.116175 0.221600 8 6 0 -3.183701 -2.350437 0.933372 9 6 0 -2.053758 -1.559731 0.714881 10 1 0 -1.161719 -1.755901 1.295914 11 1 0 -3.145853 -3.151732 1.665615 12 1 0 -5.233640 -2.728296 0.390469 13 1 0 -5.282221 -0.895323 -1.288628 14 1 0 -3.229782 0.459330 -1.699990 15 8 0 -1.074797 1.502498 0.648545 16 6 0 -1.781026 2.617028 0.214158 17 6 0 -1.616936 3.745732 1.231940 18 1 0 -1.979454 3.433570 2.215615 19 1 0 -0.562275 4.017481 1.336067 20 1 0 -2.177364 4.636694 0.922331 21 1 0 -1.436950 2.946637 -0.777183 22 1 0 -2.860371 2.402774 0.094225 23 6 0 1.647187 0.749312 -0.439141 24 6 0 3.057987 0.231690 -0.197022 25 6 0 4.117760 1.291751 -0.479819 26 1 0 5.117311 0.867014 -0.364747 27 1 0 4.004133 1.669267 -1.497255 28 1 0 4.007861 2.123842 0.217911 29 8 0 3.259090 -0.216487 1.164121 30 6 0 3.323370 -1.633461 1.165161 31 6 0 3.874742 -1.942754 -0.219325 32 8 0 3.300749 -0.926869 -1.021917 33 1 0 3.561481 -2.912329 -0.611868 34 1 0 4.973026 -1.886869 -0.231994 35 1 0 2.328922 -2.071723 1.305111 36 1 0 3.979696 -1.950462 1.978888 37 1 0 1.556161 1.020757 -1.494523 38 1 0 1.524761 1.668846 0.139276 39 1 0 0.498395 -0.398261 0.978895 40 1 0 0.645459 -1.147325 -0.627220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549813 0.2153248 0.1771890 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1495.0726092563 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.20D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 6.74D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999819 0.004137 0.004563 -0.017985 Ang= 2.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.420510750 A.U. after 15 cycles NFock= 15 Conv=0.12D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235661 0.002181291 0.000033991 2 6 -0.001182527 -0.000285017 0.000548937 3 8 -0.001875966 -0.002547295 -0.000513422 4 6 0.003138877 0.002634342 0.000761235 5 6 0.000940745 -0.000081522 -0.000600481 6 6 -0.002008806 0.001131582 -0.000050325 7 6 0.000812067 -0.000024559 0.001610936 8 6 0.000373299 -0.001130673 -0.001548878 9 6 -0.002025060 0.000196289 0.000509512 10 1 0.000143310 -0.000273105 -0.000532605 11 1 0.000030120 0.000052786 -0.000081074 12 1 -0.000044089 0.000007981 -0.000045442 13 1 0.000054793 -0.000059579 0.000018254 14 1 0.000355133 0.000122690 -0.000569815 15 8 0.003581482 0.000792271 -0.002216356 16 6 0.000058554 -0.003361791 0.003273213 17 6 0.000461041 0.000457120 0.000318882 18 1 -0.000157436 -0.000171920 0.000158452 19 1 0.000139508 0.000051693 0.000116575 20 1 -0.000126562 -0.000060308 -0.000148906 21 1 -0.000180614 0.000524203 -0.001765199 22 1 -0.001698031 0.000289270 0.000135865 23 6 0.000450074 -0.000585638 0.000471332 24 6 -0.000519941 0.000174497 0.000075924 25 6 0.000014499 -0.000011727 0.000122781 26 1 -0.000012918 0.000040706 -0.000016886 27 1 -0.000017041 -0.000013191 0.000004140 28 1 0.000002909 0.000010927 0.000018422 29 8 0.000197695 -0.000074221 -0.000222938 30 6 -0.000131632 0.000099020 0.000011259 31 6 -0.000037576 0.000067829 0.000006246 32 8 0.000176006 0.000091709 -0.000233451 33 1 -0.000029753 0.000018759 -0.000005809 34 1 0.000015910 0.000003232 -0.000004486 35 1 0.000034728 0.000004527 -0.000010635 36 1 -0.000002190 -0.000005545 -0.000006459 37 1 -0.000314853 -0.000310686 0.000104716 38 1 0.000302833 0.000033333 0.000252989 39 1 -0.000101335 0.000060457 0.000191821 40 1 -0.000581592 -0.000049739 -0.000172314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581482 RMS 0.000925217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022835 RMS 0.000641651 Search for a local minimum. Step number 3 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -2.66D-03 DEPred=-2.42D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 8.4853D-01 2.1084D+00 Trust test= 1.10D+00 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00133 0.00230 0.00310 0.00375 0.00432 Eigenvalues --- 0.00462 0.00478 0.00957 0.01245 0.01332 Eigenvalues --- 0.01709 0.02093 0.02133 0.02155 0.02163 Eigenvalues --- 0.02182 0.02187 0.02201 0.02218 0.03305 Eigenvalues --- 0.03713 0.04740 0.04855 0.04899 0.04951 Eigenvalues --- 0.05043 0.05073 0.05159 0.05549 0.05628 Eigenvalues --- 0.05707 0.05719 0.05764 0.06112 0.06122 Eigenvalues --- 0.07888 0.07976 0.08992 0.09118 0.09663 Eigenvalues --- 0.10383 0.10973 0.11083 0.11189 0.11703 Eigenvalues --- 0.11996 0.12231 0.12657 0.13693 0.14785 Eigenvalues --- 0.15978 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16087 0.18319 0.19133 0.19440 0.20714 Eigenvalues --- 0.21537 0.21982 0.21999 0.22005 0.22075 Eigenvalues --- 0.22155 0.23527 0.24354 0.26908 0.28015 Eigenvalues --- 0.28367 0.28925 0.29570 0.29871 0.30092 Eigenvalues --- 0.30204 0.32830 0.33117 0.33708 0.34005 Eigenvalues --- 0.34142 0.34220 0.34409 0.34432 0.34450 Eigenvalues --- 0.34468 0.34510 0.34532 0.34562 0.34589 Eigenvalues --- 0.34649 0.34692 0.35264 0.35270 0.35358 Eigenvalues --- 0.35631 0.35668 0.35750 0.37354 0.41051 Eigenvalues --- 0.42103 0.42125 0.42337 0.45995 0.46215 Eigenvalues --- 0.46870 0.47002 0.47712 0.76420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.41099824D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.93318 -1.93318 Iteration 1 RMS(Cart)= 0.14327050 RMS(Int)= 0.06421791 Iteration 2 RMS(Cart)= 0.15847583 RMS(Int)= 0.02736664 Iteration 3 RMS(Cart)= 0.10664261 RMS(Int)= 0.00597454 Iteration 4 RMS(Cart)= 0.00936608 RMS(Int)= 0.00008217 Iteration 5 RMS(Cart)= 0.00006799 RMS(Int)= 0.00007751 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93673 -0.00057 0.00647 -0.00942 -0.00295 2.93378 R2 2.87665 0.00017 -0.00045 0.00109 0.00064 2.87729 R3 2.06429 0.00001 -0.00540 0.00370 -0.00170 2.06259 R4 2.07109 -0.00016 0.00251 -0.00247 0.00005 2.07114 R5 2.41809 -0.00187 0.00286 -0.00350 -0.00064 2.41745 R6 2.92726 0.00029 0.01625 -0.00875 0.00750 2.93477 R7 3.13553 0.00011 -0.03051 0.01683 -0.01368 3.12186 R8 2.64582 -0.00054 0.00236 -0.00367 -0.00129 2.64453 R9 2.63688 0.00083 0.00405 0.00004 0.00412 2.64100 R10 2.62211 0.00154 0.00300 0.00391 0.00691 2.62902 R11 2.04679 -0.00002 0.00062 -0.00053 0.00009 2.04688 R12 2.63824 -0.00075 -0.00340 -0.00079 -0.00423 2.63401 R13 2.05264 0.00001 0.00030 -0.00013 0.00018 2.05281 R14 2.62514 0.00118 0.00192 0.00329 0.00519 2.63032 R15 2.05100 0.00001 0.00012 -0.00004 0.00009 2.05109 R16 2.63867 -0.00114 -0.00221 -0.00343 -0.00563 2.63304 R17 2.05250 0.00004 0.00030 -0.00001 0.00030 2.05279 R18 2.04564 0.00054 -0.00300 0.00463 0.00163 2.04727 R19 2.62504 0.00244 0.01370 -0.00191 0.01179 2.63683 R20 2.88873 -0.00039 -0.00130 -0.00170 -0.00300 2.88573 R21 2.07852 -0.00037 -0.00810 0.00240 -0.00569 2.07282 R22 2.09178 0.00081 0.00157 0.00279 0.00435 2.09613 R23 2.06705 0.00014 -0.00010 0.00092 0.00082 2.06788 R24 2.06750 -0.00007 0.00049 -0.00036 0.00013 2.06763 R25 2.07332 -0.00012 0.00046 -0.00098 -0.00052 2.07281 R26 2.87643 0.00023 0.00164 0.00026 0.00190 2.87833 R27 2.06647 -0.00027 0.00094 -0.00192 -0.00098 2.06549 R28 2.06586 -0.00007 0.00091 -0.00103 -0.00012 2.06574 R29 2.88257 -0.00007 0.00033 -0.00061 -0.00028 2.88230 R30 2.73457 0.00003 -0.00197 0.00118 -0.00079 2.73378 R31 2.72648 0.00026 -0.00047 0.00158 0.00110 2.72758 R32 2.06382 0.00002 -0.00004 0.00011 0.00007 2.06389 R33 2.06197 -0.00001 0.00016 -0.00016 0.00001 2.06198 R34 2.06256 -0.00001 0.00012 -0.00012 0.00000 2.06256 R35 2.68045 0.00012 0.00013 0.00026 0.00040 2.68085 R36 2.87616 0.00001 0.00004 0.00002 0.00007 2.87623 R37 2.07060 -0.00002 -0.00043 0.00014 -0.00029 2.07031 R38 2.06439 0.00001 0.00007 -0.00002 0.00005 2.06445 R39 2.67624 0.00006 0.00024 0.00023 0.00047 2.67671 R40 2.06344 0.00002 -0.00008 0.00015 0.00007 2.06351 R41 2.07828 0.00001 0.00011 -0.00003 0.00008 2.07836 A1 1.93385 -0.00082 0.00096 -0.00487 -0.00402 1.92982 A2 1.93329 0.00001 -0.01948 0.00524 -0.01429 1.91900 A3 1.86627 0.00038 0.01850 -0.00675 0.01179 1.87806 A4 1.91969 0.00038 -0.00617 0.00560 -0.00075 1.91893 A5 1.91235 0.00034 -0.00658 0.01138 0.00476 1.91711 A6 1.89726 -0.00029 0.01385 -0.01094 0.00301 1.90027 A7 2.01935 0.00127 0.00098 0.00167 0.00243 2.02178 A8 1.97942 -0.00302 0.03339 -0.05014 -0.01673 1.96269 A9 1.72335 -0.00051 -0.03313 0.00613 -0.02673 1.69662 A10 1.99841 0.00106 -0.00230 0.01387 0.01125 2.00966 A11 1.99351 -0.00182 0.00733 -0.00797 -0.00107 1.99244 A12 1.70645 0.00293 -0.01283 0.04216 0.02935 1.73580 A13 2.04554 0.00179 -0.00054 0.01454 0.01372 2.05926 A14 2.18553 -0.00192 0.00886 -0.02042 -0.01183 2.17370 A15 2.05172 0.00014 -0.00766 0.00628 -0.00152 2.05021 A16 2.12044 -0.00039 0.00500 -0.00607 -0.00102 2.11941 A17 2.04439 -0.00032 0.00382 -0.00626 -0.00248 2.04191 A18 2.11802 0.00070 -0.00896 0.01227 0.00327 2.12129 A19 2.09993 0.00012 -0.00003 0.00134 0.00129 2.10121 A20 2.09316 -0.00014 0.00052 -0.00188 -0.00138 2.09179 A21 2.09004 0.00002 -0.00055 0.00056 -0.00001 2.09003 A22 2.07599 -0.00005 -0.00328 0.00179 -0.00152 2.07447 A23 2.10345 0.00009 0.00130 -0.00003 0.00128 2.10473 A24 2.10373 -0.00004 0.00197 -0.00176 0.00022 2.10395 A25 2.10103 -0.00002 0.00355 -0.00278 0.00079 2.10182 A26 2.09345 0.00006 -0.00217 0.00221 0.00004 2.09349 A27 2.08870 -0.00004 -0.00138 0.00056 -0.00083 2.08788 A28 2.11707 0.00019 0.00226 -0.00051 0.00176 2.11883 A29 2.09436 -0.00039 0.00181 -0.00512 -0.00340 2.09096 A30 2.07172 0.00020 -0.00415 0.00567 0.00143 2.07315 A31 1.96031 0.00258 -0.08667 0.05659 -0.03007 1.93023 A32 1.90672 0.00179 0.01487 -0.00121 0.01370 1.92042 A33 1.94254 -0.00157 -0.01803 -0.01479 -0.03294 1.90960 A34 1.95446 -0.00067 -0.00303 -0.00678 -0.00985 1.94461 A35 1.92329 0.00003 0.01694 -0.00409 0.01290 1.93619 A36 1.89623 -0.00066 -0.00525 0.00329 -0.00195 1.89429 A37 1.83940 0.00104 -0.00557 0.02449 0.01870 1.85810 A38 1.93099 0.00026 0.00110 0.00387 0.00496 1.93595 A39 1.92862 -0.00019 -0.00015 -0.00090 -0.00105 1.92757 A40 1.93573 0.00018 0.00663 -0.00453 0.00210 1.93783 A41 1.88050 0.00005 -0.00055 0.00180 0.00125 1.88175 A42 1.89255 -0.00023 -0.00333 -0.00052 -0.00386 1.88869 A43 1.89395 -0.00007 -0.00405 0.00041 -0.00365 1.89030 A44 2.03331 -0.00067 -0.00020 -0.00432 -0.00452 2.02879 A45 1.88644 0.00015 0.00646 -0.00356 0.00291 1.88935 A46 1.89724 0.00022 -0.00233 0.00308 0.00075 1.89799 A47 1.89134 0.00030 -0.00579 0.00609 0.00030 1.89164 A48 1.88144 0.00031 -0.00579 0.00769 0.00190 1.88334 A49 1.86767 -0.00029 0.00857 -0.00973 -0.00117 1.86650 A50 1.95856 -0.00020 0.00080 -0.00244 -0.00164 1.95692 A51 1.96465 0.00018 -0.00064 0.00320 0.00256 1.96721 A52 1.91567 0.00009 -0.00057 0.00137 0.00080 1.91647 A53 1.86823 0.00000 -0.00002 -0.00048 -0.00050 1.86773 A54 1.91255 0.00003 -0.00058 -0.00022 -0.00079 1.91176 A55 1.83973 -0.00011 0.00101 -0.00145 -0.00044 1.83929 A56 1.92416 -0.00006 -0.00014 -0.00052 -0.00066 1.92350 A57 1.91873 0.00001 0.00051 -0.00016 0.00035 1.91908 A58 1.91913 -0.00001 -0.00016 0.00002 -0.00014 1.91899 A59 1.90510 0.00002 -0.00041 0.00047 0.00006 1.90516 A60 1.89789 0.00003 -0.00022 0.00053 0.00031 1.89819 A61 1.89846 -0.00001 0.00041 -0.00032 0.00009 1.89855 A62 1.89271 0.00007 -0.00099 0.00081 -0.00019 1.89252 A63 1.79134 -0.00001 -0.00057 -0.00002 -0.00059 1.79074 A64 1.93749 0.00001 -0.00016 0.00037 0.00021 1.93770 A65 1.89405 0.00001 -0.00023 0.00014 -0.00009 1.89396 A66 1.94302 0.00001 0.00036 -0.00019 0.00017 1.94319 A67 1.98336 -0.00002 -0.00027 0.00000 -0.00027 1.98309 A68 1.91141 0.00001 0.00076 -0.00025 0.00051 1.91192 A69 1.79560 0.00001 0.00016 0.00016 0.00031 1.79591 A70 1.98617 -0.00000 0.00015 -0.00020 -0.00005 1.98612 A71 1.94113 -0.00001 -0.00013 -0.00010 -0.00023 1.94090 A72 1.89330 0.00002 -0.00024 0.00057 0.00033 1.89363 A73 1.94097 -0.00002 -0.00017 -0.00021 -0.00039 1.94058 A74 1.90443 0.00000 0.00022 -0.00018 0.00004 1.90447 A75 1.89673 0.00004 -0.00017 0.00096 0.00078 1.89751 D1 0.79370 -0.00051 -0.10596 0.04041 -0.06561 0.72809 D2 -3.12934 -0.00085 -0.07188 0.00777 -0.06409 3.08976 D3 -1.34115 0.00142 -0.09304 0.04517 -0.04794 -1.38909 D4 2.92922 -0.00058 -0.12677 0.04778 -0.07894 2.85028 D5 -0.99382 -0.00092 -0.09270 0.01515 -0.07742 -1.07123 D6 0.79437 0.00135 -0.11385 0.05255 -0.06127 0.73310 D7 -1.28938 -0.00069 -0.10971 0.03349 -0.07628 -1.36567 D8 1.07077 -0.00103 -0.07563 0.00085 -0.07476 0.99600 D9 2.85895 0.00124 -0.09679 0.03825 -0.05862 2.80034 D10 -3.01568 -0.00012 -0.00699 0.00343 -0.00355 -3.01923 D11 -0.88252 -0.00008 -0.00962 0.00561 -0.00401 -0.88654 D12 1.13881 -0.00023 0.00269 -0.00615 -0.00345 1.13537 D13 1.12407 0.00016 0.02139 -0.00374 0.01765 1.14172 D14 -3.02595 0.00020 0.01875 -0.00157 0.01718 -3.00877 D15 -1.00462 0.00005 0.03107 -0.01332 0.01775 -0.98687 D16 -0.96053 0.00007 0.01224 -0.00077 0.01146 -0.94907 D17 1.17263 0.00011 0.00960 0.00140 0.01099 1.18362 D18 -3.08922 -0.00004 0.02192 -0.01035 0.01156 -3.07766 D19 -2.79994 0.00082 0.24849 0.17367 0.42199 -2.37795 D20 0.31084 0.00110 0.27005 0.18982 0.45976 0.77060 D21 -0.43015 0.00062 0.28343 0.13629 0.41955 -0.01060 D22 2.68063 0.00089 0.30499 0.15243 0.45733 3.13795 D23 1.68424 0.00073 0.28317 0.15883 0.44223 2.12647 D24 -1.48817 0.00100 0.30473 0.17497 0.48001 -1.00816 D25 2.59967 0.00181 0.62848 -0.03492 0.59367 -3.08984 D26 0.44620 0.00149 0.64508 -0.03701 0.60802 1.05422 D27 -1.67184 -0.00075 0.65242 -0.07563 0.57673 -1.09511 D28 3.13359 0.00033 0.03720 0.00813 0.04553 -3.10407 D29 0.01950 0.00039 0.04329 0.01038 0.05382 0.07332 D30 0.02039 0.00012 0.01694 -0.00624 0.01068 0.03107 D31 -3.09370 0.00018 0.02303 -0.00399 0.01897 -3.07473 D32 -3.11762 -0.00038 -0.03615 -0.00835 -0.04426 3.12130 D33 0.03388 -0.00029 -0.01759 -0.01262 -0.03001 0.00387 D34 -0.00695 -0.00007 -0.01437 0.00798 -0.00642 -0.01337 D35 -3.13863 0.00002 0.00419 0.00371 0.00783 -3.13080 D36 -0.01979 -0.00009 -0.01132 0.00269 -0.00862 -0.02841 D37 3.13367 -0.00002 -0.00270 0.00120 -0.00152 3.13215 D38 3.09313 -0.00017 -0.01748 0.00004 -0.01738 3.07576 D39 -0.03659 -0.00010 -0.00885 -0.00145 -0.01028 -0.04687 D40 0.00509 0.00001 0.00249 -0.00060 0.00185 0.00694 D41 -3.12995 0.00004 0.00636 -0.00196 0.00438 -3.12557 D42 3.13483 -0.00006 -0.00612 0.00088 -0.00525 3.12958 D43 -0.00021 -0.00003 -0.00225 -0.00048 -0.00272 -0.00293 D44 0.00814 0.00004 -0.00000 0.00238 0.00237 0.01051 D45 -3.13503 0.00004 0.00276 -0.00053 0.00227 -3.13277 D46 -3.14001 0.00001 -0.00387 0.00375 -0.00015 -3.14016 D47 0.00000 0.00001 -0.00111 0.00084 -0.00025 -0.00025 D48 -0.00716 -0.00001 0.00620 -0.00627 -0.00001 -0.00716 D49 3.12465 -0.00011 -0.01212 -0.00211 -0.01414 3.11051 D50 3.13601 -0.00000 0.00345 -0.00336 0.00010 3.13611 D51 -0.01537 -0.00010 -0.01488 0.00079 -0.01404 -0.02941 D52 -2.87349 0.00054 0.06090 0.02117 0.08216 -2.79133 D53 -0.74573 0.00076 0.08054 0.00554 0.08584 -0.65989 D54 1.30819 0.00059 0.05942 0.02221 0.08179 1.38998 D55 -1.02601 -0.00025 -0.00602 -0.00376 -0.00975 -1.03575 D56 1.05519 -0.00015 -0.00609 0.00038 -0.00569 1.04950 D57 -3.12691 -0.00024 -0.00693 -0.00269 -0.00959 -3.13650 D58 3.11786 0.00052 -0.00417 0.01815 0.01397 3.13183 D59 -1.08413 0.00062 -0.00424 0.02229 0.01803 -1.06610 D60 1.01696 0.00052 -0.00508 0.01923 0.01413 1.03109 D61 1.11080 -0.00037 -0.00378 -0.01078 -0.01457 1.09622 D62 -3.09119 -0.00027 -0.00385 -0.00664 -0.01051 -3.10171 D63 -0.99011 -0.00037 -0.00469 -0.00970 -0.01441 -1.00452 D64 -3.07082 -0.00004 0.00738 -0.00767 -0.00029 -3.07111 D65 -0.96187 -0.00006 0.00748 -0.00776 -0.00028 -0.96215 D66 1.08132 -0.00002 0.00798 -0.00670 0.00127 1.08259 D67 1.08177 -0.00001 0.00360 -0.00478 -0.00118 1.08059 D68 -3.09247 -0.00002 0.00369 -0.00487 -0.00118 -3.09364 D69 -1.04928 0.00002 0.00419 -0.00381 0.00038 -1.04890 D70 -0.93386 0.00002 -0.00044 -0.00051 -0.00095 -0.93481 D71 1.17509 0.00001 -0.00035 -0.00060 -0.00094 1.17415 D72 -3.06491 0.00004 0.00015 0.00046 0.00061 -3.06429 D73 -3.07186 0.00003 0.00029 0.00118 0.00147 -3.07039 D74 -0.97077 0.00003 0.00002 0.00133 0.00135 -0.96942 D75 1.11892 0.00003 0.00074 0.00085 0.00159 1.12051 D76 1.04764 -0.00007 0.00059 -0.00093 -0.00035 1.04729 D77 -3.13446 -0.00007 0.00032 -0.00078 -0.00047 -3.13492 D78 -1.04476 -0.00007 0.00105 -0.00126 -0.00022 -1.04499 D79 -0.93905 0.00004 -0.00030 0.00112 0.00082 -0.93822 D80 1.16204 0.00004 -0.00057 0.00127 0.00070 1.16275 D81 -3.03145 0.00004 0.00016 0.00079 0.00095 -3.03050 D82 1.87264 0.00006 -0.00781 0.00124 -0.00657 1.86607 D83 -2.25059 -0.00008 -0.00723 -0.00011 -0.00734 -2.25793 D84 -0.21517 -0.00009 -0.00741 -0.00128 -0.00869 -0.22386 D85 -2.31127 -0.00011 0.00750 -0.00205 0.00546 -2.30581 D86 1.81369 0.00006 0.00726 0.00025 0.00751 1.82120 D87 -0.19132 0.00010 0.00703 0.00166 0.00869 -0.18262 D88 0.50175 0.00006 0.00495 0.00051 0.00545 0.50720 D89 -1.57583 0.00006 0.00493 0.00057 0.00549 -1.57034 D90 2.60594 0.00003 0.00423 0.00056 0.00479 2.61073 D91 -0.60175 0.00002 -0.00063 0.00078 0.00015 -0.60160 D92 -2.64626 -0.00001 -0.00051 0.00011 -0.00040 -2.64666 D93 1.47756 -0.00000 -0.00081 0.00057 -0.00023 1.47733 D94 1.47195 0.00003 -0.00097 0.00112 0.00014 1.47209 D95 -0.57256 -0.00001 -0.00085 0.00044 -0.00041 -0.57297 D96 -2.73193 0.00000 -0.00115 0.00091 -0.00024 -2.73217 D97 -2.64321 0.00003 0.00012 0.00063 0.00075 -2.64246 D98 1.59547 -0.00001 0.00024 -0.00005 0.00019 1.59566 D99 -0.56390 0.00000 -0.00006 0.00042 0.00036 -0.56354 D100 0.48828 -0.00006 -0.00406 -0.00134 -0.00541 0.48287 D101 2.59759 -0.00004 -0.00393 -0.00122 -0.00515 2.59244 D102 -1.59115 -0.00004 -0.00391 -0.00121 -0.00512 -1.59627 Item Value Threshold Converged? Maximum Force 0.003023 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 1.786750 0.001800 NO RMS Displacement 0.386104 0.001200 NO Predicted change in Energy=-2.725834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156285 -0.158809 -0.070362 2 6 0 0.185552 -0.283750 1.476816 3 8 0 1.346204 -0.375025 2.006964 4 6 0 -0.780280 0.714864 2.170921 5 6 0 -0.315238 1.403114 3.297169 6 6 0 -1.134046 2.280953 4.000329 7 6 0 -2.439105 2.522334 3.574424 8 6 0 -2.908490 1.864361 2.441218 9 6 0 -2.089454 0.970786 1.754111 10 1 0 -2.491512 0.451357 0.892585 11 1 0 -3.919946 2.045556 2.088869 12 1 0 -3.075859 3.217808 4.111950 13 1 0 -0.749135 2.795136 4.876407 14 1 0 0.719868 1.247519 3.575714 15 8 0 -0.719989 -1.660763 1.590769 16 6 0 -0.929989 -2.000860 2.927644 17 6 0 -1.310439 -3.475599 3.038676 18 1 0 -2.221015 -3.688113 2.470237 19 1 0 -0.511410 -4.107483 2.639398 20 1 0 -1.484552 -3.759576 4.083757 21 1 0 -0.022809 -1.785549 3.505428 22 1 0 -1.741062 -1.392625 3.377742 23 6 0 1.169347 -1.103393 -0.702629 24 6 0 1.367613 -0.969442 -2.206864 25 6 0 2.325449 -2.021782 -2.755961 26 1 0 2.501148 -1.853153 -3.820629 27 1 0 3.276860 -1.973162 -2.223922 28 1 0 1.899585 -3.018025 -2.623975 29 8 0 0.130872 -1.095599 -2.946701 30 6 0 -0.240197 0.188340 -3.422469 31 6 0 1.104003 0.883575 -3.584825 32 8 0 1.867720 0.348091 -2.518832 33 1 0 1.056316 1.968028 -3.466225 34 1 0 1.559145 0.647292 -4.557772 35 1 0 -0.873068 0.709078 -2.695450 36 1 0 -0.786038 0.066184 -4.360873 37 1 0 2.134031 -0.948533 -0.212659 38 1 0 0.867629 -2.133100 -0.493749 39 1 0 -0.844801 -0.382699 -0.443210 40 1 0 0.405507 0.877906 -0.323978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552491 0.000000 3 O 2.403735 1.279257 0.000000 4 C 2.581435 1.553012 2.395135 0.000000 5 C 3.741952 2.531795 2.754414 1.399424 0.000000 6 C 4.918122 3.832383 4.144799 2.434033 1.391216 7 C 5.216229 4.377544 5.017986 2.826388 2.416679 8 C 4.449056 3.888130 4.827612 2.433861 2.769541 9 C 3.106128 2.612740 3.698498 1.397557 2.390770 10 H 2.882776 2.836967 4.080785 2.152183 3.379946 11 H 5.112452 4.759768 5.796400 3.411008 3.855729 12 H 6.272163 5.462750 6.074047 3.911777 3.402647 13 H 5.832332 4.680854 4.761729 3.412939 2.149415 14 H 3.948324 2.652481 2.342205 2.123114 1.083163 15 O 2.404803 1.652015 2.468905 2.446184 3.530293 16 C 3.682551 2.509542 2.944834 2.823155 3.478723 17 C 4.776870 3.855554 4.211383 4.312082 4.985889 18 H 4.956025 4.285807 4.890422 4.642361 5.498764 19 H 4.835353 4.056881 4.216865 4.852504 5.553182 20 H 5.737122 4.654755 4.876621 4.916864 5.351578 21 H 3.932509 2.532603 2.471673 2.933724 3.208810 22 H 4.124518 2.924887 3.527854 2.611710 3.139367 23 C 1.522595 2.527775 2.811351 3.919744 4.948227 24 C 2.586326 3.928987 4.255601 5.159005 6.225383 25 C 3.922803 5.051367 5.133828 6.434979 7.439323 26 H 4.736421 5.990654 6.122059 7.298024 8.318555 27 H 4.203294 5.109379 4.917506 6.557477 7.401678 28 H 4.211312 5.218299 5.360716 6.641322 7.714392 29 O 3.025152 4.497731 5.151219 5.504364 6.740066 30 C 3.393277 4.940357 5.684434 5.644017 6.828971 31 C 3.786316 5.275075 5.736797 6.058680 7.045992 32 O 3.030011 4.381109 4.612776 5.398167 6.301130 33 H 4.106748 5.501126 5.960682 6.059778 6.924144 34 H 4.770185 6.258582 6.647273 7.124099 8.110775 35 H 2.950235 4.417487 5.311605 4.867259 6.058411 36 H 4.398531 5.928327 6.729819 6.563928 7.788109 37 H 2.134337 2.663237 2.424110 4.116012 4.883447 38 H 2.140815 2.787194 3.094096 4.234025 5.317428 39 H 1.091473 2.181265 3.286930 2.835928 4.178516 40 H 1.095998 2.154225 2.808564 2.767163 3.729345 6 7 8 9 10 6 C 0.000000 7 C 1.393858 0.000000 8 C 2.398546 1.391907 0.000000 9 C 2.770350 2.417250 1.393346 0.000000 10 H 3.853338 3.388798 2.137456 1.083367 0.000000 11 H 3.386788 2.151065 1.086290 2.148928 2.452140 12 H 2.158887 1.085391 2.156658 3.403161 4.284743 13 H 1.086302 2.150716 3.385158 3.856610 4.939637 14 H 2.164551 3.406504 3.851306 3.359630 4.259815 15 O 4.638378 4.938477 4.235482 2.971055 2.843731 16 C 4.418848 4.811968 4.369326 3.398856 3.548688 17 C 5.838988 6.126672 5.605881 4.693327 4.628350 18 H 6.257190 6.311612 5.594947 4.715452 4.438172 19 H 6.561397 6.967407 6.438027 5.390990 5.268319 20 H 6.051264 6.374400 6.029444 5.307493 5.378615 21 H 4.244551 4.939747 4.773001 3.864650 4.233815 22 H 3.775084 3.981564 3.584400 2.888472 3.184250 23 C 6.235161 6.667834 5.943072 4.577945 4.285306 24 C 7.439934 7.752864 6.922439 5.604027 5.149572 25 C 8.725199 9.133660 8.337080 6.984811 6.529273 26 H 9.564144 9.911498 9.071650 7.754095 7.242362 27 H 8.734694 9.300675 8.645731 7.299925 6.990352 28 H 9.009078 9.377630 8.521236 7.140776 6.609427 29 O 7.827026 7.887920 6.857751 5.594410 4.900008 30 C 7.763757 7.696703 6.656701 5.552383 4.874145 31 C 8.030946 8.154386 7.305837 6.221738 5.758624 32 O 7.432766 7.771991 7.050770 5.857049 5.536365 33 H 7.787492 7.880099 7.115358 6.175942 5.821219 34 H 9.119387 9.253886 8.392073 7.297725 6.793571 35 H 6.882758 6.712056 5.644731 4.620247 3.944588 36 H 8.656559 8.469607 7.348925 6.317454 5.536770 37 H 6.233713 6.877680 6.354719 5.038829 4.957510 38 H 6.609637 7.011247 6.233202 4.840591 4.459279 39 H 5.188809 5.207917 4.198573 2.865188 2.278520 40 H 4.799833 5.098382 4.427412 3.248370 3.170913 11 12 13 14 15 11 H 0.000000 12 H 2.485863 0.000000 13 H 4.287923 2.485295 0.000000 14 H 4.937150 4.310119 2.498977 0.000000 15 O 4.921853 5.975528 5.536362 3.804117 0.000000 16 C 5.100673 5.765573 5.179958 3.700540 1.395350 17 C 6.180195 7.005021 6.558539 5.168985 2.395558 18 H 5.992225 7.149666 7.070261 5.850756 2.671459 19 H 7.055571 7.899664 7.259950 5.573938 2.670125 20 H 6.603808 7.156601 6.643295 5.494413 3.347321 21 H 5.645501 5.892585 4.836300 3.123462 2.041458 22 H 4.269639 4.855598 4.557110 3.614655 2.075515 23 C 6.603730 7.737876 7.071403 4.902351 3.023231 24 C 7.449954 8.786632 8.296107 6.226773 4.388396 25 C 8.889352 10.188014 9.534611 7.304542 5.319688 26 H 9.557853 10.942735 10.383129 8.215414 6.300473 27 H 9.302917 10.365639 9.453040 7.109625 5.533919 28 H 9.039783 10.440945 9.852120 7.617266 5.144744 29 O 7.185606 8.872043 8.781414 6.955503 4.651022 30 C 6.882198 8.601518 8.713538 7.142700 5.364880 31 C 7.666882 9.064228 8.870211 7.180066 6.048750 32 O 7.590084 8.754514 8.217391 6.266580 5.255526 33 H 7.458436 8.721556 8.575737 7.086694 6.472756 34 H 8.726593 10.161441 9.947117 8.198675 6.951700 35 H 5.827465 7.581999 7.854936 6.492678 4.900128 36 H 7.438983 9.325489 9.632024 8.164112 6.197480 37 H 7.135281 7.950068 6.944515 4.601551 3.450370 38 H 6.859443 8.086765 7.465923 5.292537 2.662489 39 H 4.665229 6.220189 6.197266 4.610591 2.405431 40 H 5.088691 6.105121 5.661534 3.929763 3.373105 16 17 18 19 20 16 C 0.000000 17 C 1.527065 0.000000 18 H 2.173199 1.094273 0.000000 19 H 2.167061 1.094142 1.768399 0.000000 20 H 2.176515 1.096883 1.775086 1.776011 0.000000 21 H 1.096890 2.175344 3.086014 2.525890 2.523477 22 H 1.109224 2.153877 2.514595 3.070448 2.483286 23 C 4.288536 5.076816 5.314359 4.797775 6.083418 24 C 5.718914 6.400662 6.491895 6.071597 7.449269 25 C 6.549938 6.993646 7.124615 6.442656 8.019836 26 H 7.571903 8.013151 8.077184 7.475925 9.055361 27 H 6.651088 7.141118 7.429860 6.523664 8.102414 28 H 6.313603 6.525277 6.586301 5.890917 7.549565 29 O 6.037620 6.600493 6.449474 6.378751 7.689844 30 C 6.752211 7.504416 7.326290 7.434641 8.571924 31 C 7.407385 8.288709 8.283711 8.140097 9.330949 32 O 6.558113 7.457023 7.609173 7.219400 8.467870 33 H 7.783254 8.806154 8.830312 8.754897 9.811405 34 H 8.321055 9.107072 9.081755 8.870983 10.166641 35 H 6.242291 7.112174 6.916399 7.196573 8.142507 36 H 7.577327 8.220253 7.925780 8.154674 9.297104 37 H 4.511886 5.368577 5.802556 5.011143 6.281344 38 H 3.867150 4.361687 4.554449 3.951778 5.397382 39 H 3.740102 4.680425 4.616049 4.846405 5.683837 40 H 4.543555 5.762371 5.962783 5.871664 6.671333 21 22 23 24 25 21 H 0.000000 22 H 1.767225 0.000000 23 C 4.426547 5.020315 0.000000 24 C 5.935452 6.405527 1.523147 0.000000 25 C 6.691421 7.386113 2.529067 1.525247 0.000000 26 H 7.748938 8.368093 3.472428 2.161038 1.092165 27 H 6.614262 7.542891 2.740883 2.157074 1.091152 28 H 6.540961 7.205334 2.809027 2.157236 1.091458 29 O 6.490733 6.602343 2.472722 1.446652 2.389637 30 C 7.206889 7.141073 3.324594 2.324480 3.451291 31 C 7.659349 7.858297 3.501338 2.324207 3.258841 32 O 6.664700 7.129024 2.427576 1.443373 2.425293 33 H 7.991107 8.121527 4.133264 3.211171 4.246617 34 H 8.569509 8.833177 4.251937 2.859594 3.310242 35 H 6.737729 6.484924 3.380511 2.841970 4.206159 36 H 8.117273 7.932614 4.309779 3.217217 4.076358 37 H 4.379124 5.301372 1.093008 2.136514 2.767109 38 H 4.111823 4.726734 1.093142 2.130457 2.693554 39 H 4.270292 4.052519 2.154876 2.889553 4.252751 40 H 4.684207 4.844151 2.156937 2.807776 4.243691 26 27 28 29 30 26 H 0.000000 27 H 1.779215 0.000000 28 H 1.775045 1.774449 0.000000 29 O 2.637394 3.345111 2.632151 0.000000 30 C 3.441104 4.298639 3.936628 1.418643 0.000000 31 C 3.081769 3.838529 4.096177 2.295935 1.522034 32 O 2.634651 2.731457 3.367909 2.298686 2.298999 33 H 4.100557 4.691173 5.126520 3.242247 2.202306 34 H 2.771818 3.906940 4.158127 2.770051 2.176507 35 H 4.383650 4.963734 4.645860 2.080356 1.095559 36 H 3.844647 5.023209 4.443167 2.047034 1.092459 37 H 3.737722 2.530040 3.186253 3.392530 4.151183 38 H 3.716838 2.970433 2.527031 2.763366 3.897918 39 H 4.976401 4.763254 4.385468 2.779861 3.093156 40 H 4.906829 4.470240 4.764508 3.293755 3.239303 31 32 33 34 35 31 C 0.000000 32 O 1.416457 0.000000 33 H 1.091961 2.044536 0.000000 34 H 1.099822 2.083751 1.785681 0.000000 35 H 2.174914 2.770096 2.429315 3.063939 0.000000 36 H 2.200598 3.242687 2.794937 2.424116 1.787322 37 H 3.973548 2.659058 4.500388 4.664457 4.237284 38 H 4.325616 3.355213 5.068576 4.972430 3.994433 39 H 3.907817 3.492854 4.275369 4.875393 2.503071 40 H 3.334825 2.690011 3.389046 4.394210 2.699471 36 37 38 39 40 36 H 0.000000 37 H 5.173407 0.000000 38 H 4.746169 1.756697 0.000000 39 H 3.943734 3.040849 2.449260 0.000000 40 H 4.286630 2.517154 3.050989 1.779497 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566231 -0.125191 -0.088858 2 6 0 -0.787696 0.420837 -0.617027 3 8 0 -0.780073 0.864387 -1.816904 4 6 0 -1.980363 -0.509451 -0.264955 5 6 0 -2.928993 -0.766581 -1.261134 6 6 0 -4.048722 -1.553416 -1.010976 7 6 0 -4.235228 -2.136686 0.241163 8 6 0 -3.287600 -1.910846 1.235346 9 6 0 -2.179327 -1.104722 0.983736 10 1 0 -1.473580 -0.923169 1.785387 11 1 0 -3.411103 -2.363423 2.215115 12 1 0 -5.099983 -2.763217 0.435407 13 1 0 -4.773470 -1.729179 -1.800849 14 1 0 -2.734399 -0.354012 -2.243560 15 8 0 -1.004049 1.586571 0.533368 16 6 0 -2.226409 2.234522 0.351711 17 6 0 -2.211214 3.587895 1.058872 18 1 0 -2.028729 3.466563 2.130978 19 1 0 -1.416804 4.221854 0.653711 20 1 0 -3.167485 4.109702 0.930754 21 1 0 -2.419154 2.355143 -0.721354 22 1 0 -3.066972 1.634574 0.756549 23 6 0 1.712589 0.779614 -0.519543 24 6 0 3.117852 0.278471 -0.212839 25 6 0 4.186935 1.297647 -0.593259 26 1 0 5.182371 0.879710 -0.428150 27 1 0 4.083302 1.571288 -1.644446 28 1 0 4.078158 2.196550 0.016183 29 8 0 3.307285 -0.030961 1.187578 30 6 0 3.351804 -1.441398 1.333293 31 6 0 3.911834 -1.896183 -0.006903 32 8 0 3.359645 -0.959425 -0.914604 33 1 0 3.589271 -2.896641 -0.302564 34 1 0 5.010886 -1.855507 -0.013238 35 1 0 2.350301 -1.850434 1.506296 36 1 0 3.996561 -1.682349 2.181642 37 1 0 1.632751 0.943862 -1.597187 38 1 0 1.590816 1.753858 -0.038940 39 1 0 0.538865 -0.198919 0.999778 40 1 0 0.705763 -1.127888 -0.508788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5747630 0.2095581 0.1801185 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.5489649160 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.19D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 6.66D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999010 0.037749 0.011956 -0.020256 Ang= 5.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.419619043 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246526 0.003048908 -0.001771795 2 6 -0.002434066 -0.003948615 -0.001740834 3 8 -0.003670145 -0.000561609 0.002361021 4 6 0.002817714 0.007780237 0.000914455 5 6 -0.000129136 0.000888651 -0.003894267 6 6 -0.000945282 0.001832462 -0.000508735 7 6 0.001353025 -0.000389103 0.000676954 8 6 -0.000120652 -0.000035810 -0.000945206 9 6 -0.000899677 -0.000435430 -0.000616970 10 1 0.000872581 -0.000992653 -0.000078127 11 1 -0.000028028 -0.000164360 0.000252518 12 1 -0.000126404 -0.000298563 0.000149247 13 1 0.000083246 0.000020010 -0.000019304 14 1 -0.000184086 -0.002989287 0.000955069 15 8 0.001454659 0.003146164 0.003140216 16 6 -0.003054247 -0.003056210 0.000337083 17 6 0.002378652 -0.000448216 0.000573350 18 1 -0.000003140 0.000509775 -0.000162806 19 1 -0.000154223 0.000173576 0.000002319 20 1 -0.000197543 0.000163279 0.000101173 21 1 0.001927154 -0.002525081 0.001957002 22 1 0.001063490 -0.002024118 -0.000734897 23 6 -0.000041446 -0.000384466 -0.001174024 24 6 -0.000117278 -0.000305970 0.000397298 25 6 0.000062998 -0.000001790 -0.000120656 26 1 0.000024026 -0.000019893 -0.000063111 27 1 -0.000056828 -0.000017402 0.000017688 28 1 0.000021948 0.000012736 0.000046828 29 8 -0.000063156 0.000008738 -0.000233631 30 6 -0.000058010 0.000042570 0.000068117 31 6 0.000024523 -0.000111339 0.000129798 32 8 0.000087498 0.000228406 -0.000188336 33 1 -0.000032836 0.000033045 0.000018702 34 1 0.000032662 0.000019505 0.000001058 35 1 0.000004338 -0.000001203 0.000015246 36 1 0.000004106 -0.000037483 0.000001311 37 1 -0.000358653 -0.000311284 0.000372369 38 1 0.000533146 0.000100519 0.000189554 39 1 -0.000261564 0.001427159 -0.000491829 40 1 -0.000055892 -0.000375855 0.000066151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007780237 RMS 0.001399242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014274850 RMS 0.001706643 Search for a local minimum. Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 8.92D-04 DEPred=-2.73D-03 R=-3.27D-01 Trust test=-3.27D-01 RLast= 1.53D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00238 0.00375 0.00432 0.00462 Eigenvalues --- 0.00478 0.00744 0.00957 0.01245 0.01346 Eigenvalues --- 0.01690 0.02121 0.02136 0.02160 0.02174 Eigenvalues --- 0.02188 0.02193 0.02215 0.02255 0.03324 Eigenvalues --- 0.03762 0.04740 0.04861 0.04938 0.05049 Eigenvalues --- 0.05071 0.05077 0.05223 0.05530 0.05607 Eigenvalues --- 0.05708 0.05723 0.05764 0.06014 0.06113 Eigenvalues --- 0.07873 0.07932 0.08953 0.09120 0.09705 Eigenvalues --- 0.10383 0.10972 0.11082 0.11539 0.11602 Eigenvalues --- 0.11994 0.12121 0.12630 0.13813 0.14774 Eigenvalues --- 0.15975 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16020 Eigenvalues --- 0.16083 0.18127 0.19151 0.19451 0.20636 Eigenvalues --- 0.21815 0.21990 0.22002 0.22012 0.22071 Eigenvalues --- 0.22155 0.23544 0.24669 0.27275 0.28026 Eigenvalues --- 0.28367 0.28746 0.29549 0.29868 0.30099 Eigenvalues --- 0.30197 0.32840 0.33155 0.33708 0.34004 Eigenvalues --- 0.34142 0.34219 0.34409 0.34432 0.34451 Eigenvalues --- 0.34468 0.34502 0.34532 0.34562 0.34589 Eigenvalues --- 0.34649 0.34692 0.35264 0.35270 0.35358 Eigenvalues --- 0.35633 0.35653 0.35737 0.37356 0.41048 Eigenvalues --- 0.42096 0.42124 0.42413 0.45906 0.46219 Eigenvalues --- 0.46717 0.46993 0.47652 0.76322 RFO step: Lambda=-2.27076854D-03 EMin= 1.65311213D-03 Quartic linear search produced a step of -0.52712. Iteration 1 RMS(Cart)= 0.11240692 RMS(Int)= 0.02352611 Iteration 2 RMS(Cart)= 0.09532687 RMS(Int)= 0.00573176 Iteration 3 RMS(Cart)= 0.00839091 RMS(Int)= 0.00005083 Iteration 4 RMS(Cart)= 0.00005505 RMS(Int)= 0.00004422 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93378 0.00298 0.00155 0.00506 0.00662 2.94040 R2 2.87729 0.00072 -0.00034 0.00109 0.00076 2.87805 R3 2.06259 0.00012 0.00090 -0.00106 -0.00016 2.06242 R4 2.07114 -0.00038 -0.00002 -0.00007 -0.00010 2.07104 R5 2.41745 -0.00231 0.00034 -0.00209 -0.00175 2.41570 R6 2.93477 0.00029 -0.00395 0.00443 0.00048 2.93524 R7 3.12186 0.00187 0.00721 -0.00219 0.00502 3.12688 R8 2.64453 -0.00348 0.00068 -0.00301 -0.00233 2.64220 R9 2.64100 -0.00065 -0.00217 0.00112 -0.00107 2.63993 R10 2.62902 0.00069 -0.00364 0.00258 -0.00106 2.62796 R11 2.04688 0.00050 -0.00005 0.00066 0.00061 2.04750 R12 2.63401 -0.00059 0.00223 -0.00184 0.00040 2.63440 R13 2.05281 0.00002 -0.00009 0.00011 0.00002 2.05283 R14 2.63032 0.00091 -0.00273 0.00225 -0.00048 2.62984 R15 2.05109 -0.00004 -0.00005 -0.00001 -0.00005 2.05104 R16 2.63304 -0.00041 0.00297 -0.00182 0.00115 2.63419 R17 2.05279 -0.00008 -0.00016 0.00002 -0.00013 2.05266 R18 2.04727 0.00021 -0.00086 0.00022 -0.00064 2.04663 R19 2.63683 0.00345 -0.00622 0.00847 0.00226 2.63909 R20 2.88573 -0.00085 0.00158 -0.00194 -0.00035 2.88538 R21 2.07282 0.00213 0.00300 0.00039 0.00339 2.07621 R22 2.09613 -0.00219 -0.00229 -0.00112 -0.00341 2.09272 R23 2.06788 -0.00001 -0.00043 0.00012 -0.00032 2.06756 R24 2.06763 -0.00021 -0.00007 -0.00026 -0.00033 2.06730 R25 2.07281 0.00009 0.00027 0.00005 0.00032 2.07313 R26 2.87833 -0.00011 -0.00100 0.00054 -0.00046 2.87787 R27 2.06549 -0.00019 0.00052 -0.00036 0.00015 2.06564 R28 2.06574 -0.00021 0.00006 -0.00010 -0.00003 2.06571 R29 2.88230 0.00009 0.00015 0.00010 0.00024 2.88254 R30 2.73378 0.00012 0.00042 -0.00027 0.00015 2.73393 R31 2.72758 0.00019 -0.00058 0.00043 -0.00015 2.72743 R32 2.06389 0.00006 -0.00004 0.00009 0.00005 2.06394 R33 2.06198 -0.00004 -0.00000 -0.00003 -0.00003 2.06195 R34 2.06256 -0.00001 -0.00000 -0.00000 -0.00000 2.06255 R35 2.68085 -0.00003 -0.00021 0.00006 -0.00015 2.68070 R36 2.87623 0.00004 -0.00004 0.00004 0.00000 2.87623 R37 2.07031 0.00001 0.00015 -0.00011 0.00004 2.07035 R38 2.06445 0.00000 -0.00003 0.00003 -0.00000 2.06445 R39 2.67671 -0.00011 -0.00025 0.00005 -0.00020 2.67652 R40 2.06351 0.00004 -0.00004 0.00005 0.00001 2.06352 R41 2.07836 0.00001 -0.00004 0.00005 0.00000 2.07837 A1 1.92982 0.00013 0.00212 -0.00071 0.00143 1.93126 A2 1.91900 0.00031 0.00753 -0.00339 0.00415 1.92315 A3 1.87806 -0.00026 -0.00621 0.00444 -0.00178 1.87627 A4 1.91893 0.00003 0.00040 0.00011 0.00056 1.91949 A5 1.91711 0.00015 -0.00251 0.00038 -0.00212 1.91499 A6 1.90027 -0.00038 -0.00158 -0.00075 -0.00236 1.89791 A7 2.02178 0.00347 -0.00128 -0.00040 -0.00169 2.02008 A8 1.96269 -0.00749 0.00882 -0.01355 -0.00500 1.95768 A9 1.69662 0.00111 0.01409 0.00211 0.01613 1.71275 A10 2.00966 0.00067 -0.00593 -0.00183 -0.00770 2.00196 A11 1.99244 -0.00483 0.00056 -0.01662 -0.01584 1.97660 A12 1.73580 0.00746 -0.01547 0.03534 0.02003 1.75583 A13 2.05926 0.00077 -0.00723 0.00396 -0.00320 2.05606 A14 2.17370 -0.00254 0.00624 -0.00499 0.00131 2.17500 A15 2.05021 0.00177 0.00080 0.00102 0.00186 2.05207 A16 2.11941 -0.00036 0.00054 -0.00029 0.00022 2.11964 A17 2.04191 -0.00099 0.00131 -0.00251 -0.00124 2.04067 A18 2.12129 0.00138 -0.00172 0.00317 0.00141 2.12270 A19 2.10121 -0.00046 -0.00068 -0.00034 -0.00101 2.10020 A20 2.09179 0.00016 0.00072 -0.00006 0.00065 2.09244 A21 2.09003 0.00031 0.00000 0.00050 0.00049 2.09052 A22 2.07447 0.00038 0.00080 0.00021 0.00102 2.07549 A23 2.10473 -0.00014 -0.00068 0.00013 -0.00056 2.10417 A24 2.10395 -0.00024 -0.00012 -0.00031 -0.00044 2.10351 A25 2.10182 -0.00064 -0.00042 -0.00016 -0.00058 2.10123 A26 2.09349 0.00023 -0.00002 -0.00011 -0.00012 2.09337 A27 2.08788 0.00041 0.00044 0.00026 0.00070 2.08858 A28 2.11883 -0.00068 -0.00093 -0.00041 -0.00135 2.11748 A29 2.09096 -0.00094 0.00179 -0.00305 -0.00123 2.08972 A30 2.07315 0.00162 -0.00075 0.00331 0.00258 2.07573 A31 1.93023 0.01427 0.01585 0.01000 0.02585 1.95608 A32 1.92042 -0.00104 -0.00722 0.00362 -0.00363 1.91679 A33 1.90960 0.00211 0.01736 -0.00519 0.01216 1.92176 A34 1.94461 0.00080 0.00519 0.00145 0.00665 1.95126 A35 1.93619 -0.00310 -0.00680 -0.00667 -0.01349 1.92270 A36 1.89429 0.00013 0.00103 -0.00161 -0.00059 1.89370 A37 1.85810 0.00111 -0.00986 0.00843 -0.00140 1.85669 A38 1.93595 -0.00080 -0.00262 -0.00132 -0.00393 1.93202 A39 1.92757 0.00011 0.00056 -0.00011 0.00044 1.92801 A40 1.93783 -0.00004 -0.00111 0.00194 0.00083 1.93866 A41 1.88175 0.00028 -0.00066 0.00088 0.00022 1.88197 A42 1.88869 0.00031 0.00203 -0.00111 0.00093 1.88962 A43 1.89030 0.00017 0.00192 -0.00030 0.00162 1.89191 A44 2.02879 -0.00012 0.00238 -0.00103 0.00135 2.03014 A45 1.88935 -0.00025 -0.00153 0.00046 -0.00108 1.88827 A46 1.89799 0.00023 -0.00039 0.00096 0.00057 1.89856 A47 1.89164 0.00037 -0.00016 0.00060 0.00044 1.89208 A48 1.88334 0.00001 -0.00100 0.00015 -0.00085 1.88249 A49 1.86650 -0.00027 0.00062 -0.00121 -0.00059 1.86591 A50 1.95692 0.00011 0.00086 0.00002 0.00089 1.95781 A51 1.96721 0.00001 -0.00135 0.00053 -0.00082 1.96639 A52 1.91647 -0.00008 -0.00042 -0.00015 -0.00058 1.91590 A53 1.86773 -0.00004 0.00026 -0.00010 0.00016 1.86789 A54 1.91176 0.00001 0.00042 -0.00023 0.00019 1.91195 A55 1.83929 -0.00001 0.00023 -0.00008 0.00015 1.83944 A56 1.92350 0.00007 0.00035 0.00006 0.00040 1.92391 A57 1.91908 -0.00004 -0.00018 0.00002 -0.00017 1.91891 A58 1.91899 -0.00002 0.00008 -0.00014 -0.00006 1.91893 A59 1.90516 0.00001 -0.00003 0.00005 0.00002 1.90518 A60 1.89819 -0.00000 -0.00016 0.00012 -0.00005 1.89815 A61 1.89855 -0.00001 -0.00005 -0.00010 -0.00015 1.89840 A62 1.89252 -0.00003 0.00010 -0.00028 -0.00017 1.89234 A63 1.79074 0.00002 0.00031 -0.00031 0.00000 1.79074 A64 1.93770 0.00000 -0.00011 0.00005 -0.00006 1.93764 A65 1.89396 -0.00004 0.00005 -0.00016 -0.00012 1.89384 A66 1.94319 -0.00001 -0.00009 0.00017 0.00008 1.94327 A67 1.98309 0.00001 0.00014 -0.00009 0.00005 1.98314 A68 1.91192 0.00001 -0.00027 0.00030 0.00003 1.91195 A69 1.79591 0.00007 -0.00016 0.00027 0.00011 1.79602 A70 1.98612 -0.00003 0.00003 -0.00009 -0.00007 1.98605 A71 1.94090 0.00000 0.00012 -0.00004 0.00009 1.94099 A72 1.89363 -0.00002 -0.00017 0.00004 -0.00014 1.89349 A73 1.94058 -0.00003 0.00020 -0.00020 0.00001 1.94059 A74 1.90447 0.00001 -0.00002 0.00002 0.00000 1.90447 A75 1.89751 -0.00004 -0.00041 0.00026 -0.00014 1.89737 D1 0.72809 0.00030 0.03458 -0.01291 0.02170 0.74979 D2 3.08976 -0.00322 0.03378 -0.03117 0.00266 3.09242 D3 -1.38909 0.00383 0.02527 0.00578 0.03102 -1.35807 D4 2.85028 0.00064 0.04161 -0.01548 0.02611 2.87640 D5 -1.07123 -0.00288 0.04081 -0.03374 0.00708 -1.06415 D6 0.73310 0.00416 0.03230 0.00320 0.03544 0.76853 D7 -1.36567 0.00020 0.04021 -0.01568 0.02454 -1.34112 D8 0.99600 -0.00332 0.03941 -0.03394 0.00551 1.00151 D9 2.80034 0.00373 0.03090 0.00300 0.03387 2.83420 D10 -3.01923 0.00018 0.00187 0.00179 0.00366 -3.01557 D11 -0.88654 0.00040 0.00212 0.00223 0.00434 -0.88219 D12 1.13537 0.00006 0.00182 0.00156 0.00338 1.13874 D13 1.14172 -0.00032 -0.00930 0.00644 -0.00286 1.13886 D14 -3.00877 -0.00011 -0.00906 0.00688 -0.00218 -3.01095 D15 -0.98687 -0.00044 -0.00936 0.00621 -0.00315 -0.99002 D16 -0.94907 0.00004 -0.00604 0.00706 0.00102 -0.94806 D17 1.18362 0.00025 -0.00579 0.00749 0.00170 1.18532 D18 -3.07766 -0.00008 -0.00609 0.00683 0.00073 -3.07693 D19 -2.37795 0.00202 -0.22244 0.22523 0.00280 -2.37515 D20 0.77060 0.00157 -0.24235 0.22666 -0.01568 0.75492 D21 -0.01060 -0.00013 -0.22116 0.20783 -0.01322 -0.02382 D22 3.13795 -0.00057 -0.24107 0.20926 -0.03170 3.10625 D23 2.12647 -0.00070 -0.23311 0.21020 -0.02304 2.10344 D24 -1.00816 -0.00115 -0.25302 0.21163 -0.04152 -1.04968 D25 -3.08984 -0.00198 -0.31294 -0.07221 -0.38543 2.80792 D26 1.05422 -0.00464 -0.32050 -0.06579 -0.38625 0.66796 D27 -1.09511 -0.00788 -0.30401 -0.07819 -0.38195 -1.47707 D28 -3.10407 -0.00080 -0.02400 0.00136 -0.02276 -3.12683 D29 0.07332 -0.00172 -0.02837 -0.01053 -0.03898 0.03434 D30 0.03107 -0.00040 -0.00563 0.00001 -0.00560 0.02546 D31 -3.07473 -0.00132 -0.01000 -0.01188 -0.02182 -3.09656 D32 3.12130 0.00058 0.02333 -0.00431 0.01892 3.14022 D33 0.00387 0.00064 0.01582 0.00333 0.01907 0.02294 D34 -0.01337 0.00014 0.00338 -0.00290 0.00050 -0.01287 D35 -3.13080 0.00020 -0.00413 0.00474 0.00065 -3.13014 D36 -0.02841 0.00045 0.00454 0.00263 0.00715 -0.02126 D37 3.13215 -0.00014 0.00080 -0.00381 -0.00302 3.12913 D38 3.07576 0.00135 0.00916 0.01494 0.02408 3.09984 D39 -0.04687 0.00076 0.00542 0.00850 0.01391 -0.03296 D40 0.00694 -0.00018 -0.00098 -0.00235 -0.00332 0.00362 D41 -3.12557 -0.00047 -0.00231 -0.00546 -0.00776 -3.13333 D42 3.12958 0.00041 0.00277 0.00408 0.00684 3.13642 D43 -0.00293 0.00012 0.00143 0.00097 0.00240 -0.00053 D44 0.01051 -0.00009 -0.00125 -0.00050 -0.00174 0.00877 D45 -3.13277 -0.00022 -0.00119 -0.00194 -0.00314 -3.13591 D46 -3.14016 0.00020 0.00008 0.00261 0.00270 -3.13746 D47 -0.00025 0.00007 0.00013 0.00117 0.00130 0.00105 D48 -0.00716 0.00009 0.00000 0.00318 0.00316 -0.00400 D49 3.11051 -0.00001 0.00746 -0.00448 0.00295 3.11346 D50 3.13611 0.00022 -0.00005 0.00461 0.00455 3.14066 D51 -0.02941 0.00013 0.00740 -0.00304 0.00435 -0.02506 D52 -2.79133 0.00135 -0.04331 0.04057 -0.00275 -2.79407 D53 -0.65989 -0.00180 -0.04525 0.03122 -0.01400 -0.67389 D54 1.38998 0.00136 -0.04312 0.03922 -0.00391 1.38607 D55 -1.03575 -0.00016 0.00514 -0.00369 0.00145 -1.03430 D56 1.04950 -0.00025 0.00300 -0.00352 -0.00052 1.04899 D57 -3.13650 0.00001 0.00505 -0.00271 0.00235 -3.13414 D58 3.13183 -0.00007 -0.00736 0.00480 -0.00257 3.12926 D59 -1.06610 -0.00016 -0.00951 0.00497 -0.00454 -1.07064 D60 1.03109 0.00010 -0.00745 0.00578 -0.00167 1.02942 D61 1.09622 0.00026 0.00768 -0.00067 0.00701 1.10323 D62 -3.10171 0.00017 0.00554 -0.00050 0.00504 -3.09666 D63 -1.00452 0.00043 0.00760 0.00031 0.00791 -0.99661 D64 -3.07111 -0.00013 0.00015 -0.00055 -0.00040 -3.07151 D65 -0.96215 -0.00010 0.00015 -0.00029 -0.00014 -0.96229 D66 1.08259 -0.00016 -0.00067 -0.00016 -0.00083 1.08176 D67 1.08059 -0.00002 0.00062 -0.00091 -0.00028 1.08030 D68 -3.09364 0.00001 0.00062 -0.00064 -0.00002 -3.09367 D69 -1.04890 -0.00005 -0.00020 -0.00052 -0.00072 -1.04961 D70 -0.93481 0.00011 0.00050 0.00012 0.00062 -0.93419 D71 1.17415 0.00013 0.00050 0.00038 0.00088 1.17503 D72 -3.06429 0.00007 -0.00032 0.00051 0.00019 -3.06411 D73 -3.07039 0.00002 -0.00077 0.00033 -0.00044 -3.07083 D74 -0.96942 0.00005 -0.00071 0.00044 -0.00027 -0.96969 D75 1.12051 -0.00000 -0.00084 0.00024 -0.00060 1.11992 D76 1.04729 -0.00003 0.00018 -0.00027 -0.00009 1.04720 D77 -3.13492 -0.00000 0.00025 -0.00016 0.00008 -3.13484 D78 -1.04499 -0.00005 0.00012 -0.00036 -0.00025 -1.04523 D79 -0.93822 -0.00000 -0.00043 -0.00001 -0.00044 -0.93867 D80 1.16275 0.00002 -0.00037 0.00010 -0.00027 1.16247 D81 -3.03050 -0.00003 -0.00050 -0.00010 -0.00060 -3.03110 D82 1.86607 -0.00013 0.00346 -0.00456 -0.00109 1.86498 D83 -2.25793 -0.00002 0.00387 -0.00426 -0.00040 -2.25833 D84 -0.22386 -0.00003 0.00458 -0.00461 -0.00003 -0.22390 D85 -2.30581 0.00008 -0.00288 0.00409 0.00121 -2.30460 D86 1.82120 -0.00001 -0.00396 0.00432 0.00036 1.82156 D87 -0.18262 0.00004 -0.00458 0.00459 0.00001 -0.18262 D88 0.50720 -0.00000 -0.00288 0.00289 0.00001 0.50721 D89 -1.57034 -0.00000 -0.00290 0.00284 -0.00005 -1.57039 D90 2.61073 0.00001 -0.00253 0.00254 0.00002 2.61075 D91 -0.60160 -0.00002 -0.00008 -0.00003 -0.00012 -0.60172 D92 -2.64666 -0.00002 0.00021 -0.00020 0.00001 -2.64665 D93 1.47733 -0.00001 0.00012 -0.00013 -0.00001 1.47732 D94 1.47209 -0.00001 -0.00008 -0.00008 -0.00015 1.47194 D95 -0.57297 -0.00001 0.00022 -0.00024 -0.00002 -0.57299 D96 -2.73217 -0.00000 0.00013 -0.00017 -0.00004 -2.73221 D97 -2.64246 0.00001 -0.00040 0.00039 -0.00000 -2.64247 D98 1.59566 0.00001 -0.00010 0.00023 0.00013 1.59579 D99 -0.56354 0.00002 -0.00019 0.00030 0.00011 -0.56343 D100 0.48287 -0.00003 0.00285 -0.00282 0.00003 0.48290 D101 2.59244 -0.00005 0.00271 -0.00277 -0.00006 2.59239 D102 -1.59627 -0.00007 0.00270 -0.00284 -0.00014 -1.59641 Item Value Threshold Converged? Maximum Force 0.014275 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 1.023999 0.001800 NO RMS Displacement 0.202149 0.001200 NO Predicted change in Energy=-2.951794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082762 -0.120963 -0.026690 2 6 0 0.074461 -0.226035 1.525728 3 8 0 1.221226 -0.326779 2.081529 4 6 0 -0.874025 0.816429 2.178623 5 6 0 -0.409223 1.507781 3.301534 6 6 0 -1.201490 2.444803 3.955928 7 6 0 -2.481165 2.736027 3.485776 8 6 0 -2.950744 2.071350 2.356884 9 6 0 -2.155899 1.122747 1.715420 10 1 0 -2.554941 0.600655 0.854529 11 1 0 -3.943277 2.289239 1.973119 12 1 0 -3.099731 3.472242 3.989139 13 1 0 -0.819063 2.958885 4.833162 14 1 0 0.602043 1.293167 3.625921 15 8 0 -0.840548 -1.597881 1.662622 16 6 0 -0.688963 -2.207591 2.909864 17 6 0 -1.126309 -3.668244 2.828784 18 1 0 -2.172048 -3.741958 2.515634 19 1 0 -0.518747 -4.209433 2.097521 20 1 0 -1.022620 -4.165673 3.801071 21 1 0 0.357924 -2.143340 3.236987 22 1 0 -1.291508 -1.703149 3.690157 23 6 0 1.073880 -1.109492 -0.626701 24 6 0 1.312435 -1.000038 -2.126817 25 6 0 2.242793 -2.093052 -2.643074 26 1 0 2.449094 -1.942961 -3.705051 27 1 0 3.182854 -2.073822 -2.089457 28 1 0 1.777287 -3.071366 -2.510842 29 8 0 0.088910 -1.088181 -2.893792 30 6 0 -0.223124 0.203569 -3.390117 31 6 0 1.149396 0.846822 -3.527974 32 8 0 1.868230 0.294696 -2.439633 33 1 0 1.139406 1.933467 -3.420761 34 1 0 1.617484 0.583854 -4.487845 35 1 0 -0.852570 0.754804 -2.682845 36 1 0 -0.751670 0.091908 -4.339662 37 1 0 2.031755 -0.985478 -0.114900 38 1 0 0.729586 -2.125203 -0.415244 39 1 0 -0.916944 -0.308683 -0.422256 40 1 0 0.377783 0.902121 -0.286227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555992 0.000000 3 O 2.404797 1.278333 0.000000 4 C 2.580222 1.553264 2.388813 0.000000 5 C 3.737904 2.528548 2.740873 1.398191 0.000000 6 C 4.908533 3.829790 4.130930 2.432621 1.390657 7 C 5.203223 4.375708 5.006035 2.824253 2.415673 8 C 4.437321 3.888529 4.819977 2.432975 2.769350 9 C 3.097316 2.613370 3.693256 1.396993 2.390582 10 H 2.873109 2.836843 4.077389 2.150642 3.378582 11 H 5.100715 4.761195 5.790285 3.410529 3.855502 12 H 6.258295 5.460873 6.061535 3.909614 3.401579 13 H 5.823823 4.677737 4.746562 3.411703 2.149316 14 H 3.951073 2.645208 2.322231 2.121492 1.083488 15 O 2.426430 1.654673 2.458068 2.469063 3.537967 16 C 3.684145 2.534800 2.805782 3.116674 3.746417 17 C 4.711559 3.871512 4.151470 4.538574 5.246802 18 H 4.965802 4.288174 4.833861 4.751562 5.593295 19 H 4.646469 4.067715 4.254735 5.039057 5.843644 20 H 5.677438 4.679906 4.767471 5.241733 5.728339 21 H 3.849326 2.585501 2.319540 3.376102 3.731402 22 H 4.266952 2.955079 3.285713 2.967710 3.352540 23 C 1.522996 2.532249 2.822918 3.920886 4.947802 24 C 2.587548 3.933541 4.262837 5.159164 6.222561 25 C 3.924327 5.056316 5.146377 6.436489 7.438922 26 H 4.738095 5.995646 6.132228 7.298970 8.316840 27 H 4.204669 5.113315 4.929226 6.559598 7.402276 28 H 4.212756 5.223928 5.378833 6.643455 7.715772 29 O 3.025859 4.502850 5.159040 5.503106 6.735667 30 C 3.392865 4.943546 5.683866 5.640047 6.820102 31 C 3.785936 5.276970 5.731407 6.054784 7.036217 32 O 3.030341 4.383248 4.609312 5.396337 6.294392 33 H 4.105716 5.501392 5.949001 6.054318 6.911491 34 H 4.770121 6.260983 6.644017 7.120639 8.101581 35 H 2.949063 4.419674 5.307515 4.861905 6.047836 36 H 4.398105 5.931811 6.730477 6.559569 7.778808 37 H 2.133950 2.664473 2.432107 4.117120 4.883313 38 H 2.141572 2.793456 3.116074 4.237087 5.320704 39 H 1.091386 2.187317 3.292574 2.834129 4.174198 40 H 1.095947 2.155904 2.797832 2.765836 3.722665 6 7 8 9 10 6 C 0.000000 7 C 1.394067 0.000000 8 C 2.399229 1.391653 0.000000 9 C 2.771029 2.417153 1.393952 0.000000 10 H 3.853749 3.389501 2.139316 1.083028 0.000000 11 H 3.387200 2.150702 1.086219 2.149845 2.455614 12 H 2.158716 1.085362 2.156143 3.403049 4.285859 13 H 1.086311 2.151208 3.385814 3.857311 4.940045 14 H 2.165156 3.407001 3.852054 3.359360 4.257550 15 O 4.661847 4.979787 4.289310 3.022376 2.902709 16 C 4.796008 5.289898 4.871424 3.830111 3.948736 17 C 6.216546 6.578903 6.041042 5.025260 4.915503 18 H 6.425919 6.557517 5.867378 4.930108 4.665208 19 H 6.942526 7.349677 6.740186 5.590923 5.369177 20 H 6.614708 7.061178 6.686089 5.796693 5.809303 21 H 4.898948 5.650711 5.430053 4.393381 4.657294 22 H 4.157432 4.600363 4.333304 3.554215 3.865819 23 C 6.229831 6.658740 5.934402 4.571640 4.276328 24 C 7.428764 7.736329 6.907365 5.594493 5.138798 25 C 8.717915 9.121326 8.325542 6.977559 6.519781 26 H 9.553524 9.894866 9.056489 7.745065 7.231882 27 H 8.728523 9.289724 8.635590 7.293657 6.981559 28 H 9.006683 9.371214 8.514492 7.135954 6.601338 29 O 7.814458 7.869481 6.840448 5.583208 4.887947 30 C 7.742396 7.667463 6.629973 5.535975 4.859225 31 C 8.005560 8.120514 7.276137 6.204377 5.743609 32 O 7.412782 7.745179 7.027488 5.843265 5.523545 33 H 7.756081 7.839189 7.080220 6.156026 5.805402 34 H 9.094341 9.220055 8.362516 7.280751 6.778671 35 H 6.859383 6.680527 5.615558 4.602041 3.928720 36 H 8.634539 8.439194 7.321055 6.300676 5.521796 37 H 6.228350 6.868837 6.346591 5.033005 4.949080 38 H 6.612196 7.011307 6.232220 4.838897 4.453171 39 H 5.179878 5.195167 4.186230 2.855462 2.267181 40 H 4.782243 5.075904 4.408200 3.236481 3.161183 11 12 13 14 15 11 H 0.000000 12 H 2.485035 0.000000 13 H 4.288237 2.485429 0.000000 14 H 4.938000 4.310850 2.500318 0.000000 15 O 4.983276 6.018533 5.551298 3.780710 0.000000 16 C 5.629346 6.263955 5.514388 3.799307 1.396545 17 C 6.645230 7.498490 6.930424 5.313965 2.393323 18 H 6.309273 7.421354 7.218228 5.854981 2.664131 19 H 7.346810 8.321528 7.678458 5.819861 2.667001 20 H 7.316935 7.917544 7.201804 5.698170 3.346591 21 H 6.304399 6.637459 5.474100 3.467051 2.052434 22 H 5.091096 5.490331 4.823301 3.545077 2.079746 23 C 6.594111 7.727696 7.067180 4.907158 3.023997 24 C 7.433124 8.767749 8.285992 6.233574 4.399159 25 C 8.875876 10.173560 9.528439 7.311555 5.318948 26 H 9.540206 10.923115 10.373525 8.223580 6.304977 27 H 9.290994 10.352730 9.448076 7.117777 5.521990 28 H 9.031437 10.433306 9.850856 7.621693 5.142181 29 O 7.166053 8.850967 8.769776 6.959941 4.678097 30 C 6.852288 8.568110 8.693056 7.147931 5.399686 31 C 7.633997 9.025237 8.845577 7.188674 6.072787 32 O 7.564667 8.723907 8.198353 6.276235 5.267620 33 H 7.419850 8.674371 8.544842 7.096088 6.498570 34 H 8.693357 10.121965 9.922637 8.207768 6.973531 35 H 5.795253 7.546493 7.832589 6.496634 4.941492 36 H 7.407147 9.290263 9.610661 8.168604 6.236241 37 H 7.126332 7.940187 6.940353 4.607608 3.432892 38 H 6.857639 8.086633 7.469406 5.294575 2.657238 39 H 4.652495 6.206477 6.189184 4.610963 2.452464 40 H 5.069546 6.080903 5.645429 3.938035 3.395932 16 17 18 19 20 16 C 0.000000 17 C 1.526877 0.000000 18 H 2.170079 1.094106 0.000000 19 H 2.167083 1.093966 1.768263 0.000000 20 H 2.177077 1.097055 1.775688 1.777044 0.000000 21 H 1.098685 2.166774 3.078424 2.517077 2.512752 22 H 1.107420 2.151941 2.512289 3.068405 2.479642 23 C 4.101308 4.829951 5.228786 4.423515 5.774143 24 C 5.552651 6.133904 6.419665 5.612350 7.114323 25 C 6.280401 6.616140 6.987273 5.880342 7.515696 26 H 7.326291 7.645333 7.955393 6.900349 8.563593 27 H 6.324719 6.730540 7.257033 5.982765 7.533935 28 H 6.017687 6.107270 6.427473 5.272948 6.991226 29 O 5.961593 6.393853 6.435554 5.918164 7.451687 30 C 6.761691 7.381152 7.365011 7.048131 8.452376 31 C 7.358992 8.122379 8.283363 7.745619 9.140989 32 O 6.435666 7.240744 7.561290 6.824266 8.197457 33 H 7.782552 8.693069 8.855336 8.422359 9.696841 34 H 8.236381 8.896168 9.062115 8.420578 9.911321 35 H 6.330951 7.072223 6.999005 6.899781 8.141325 36 H 7.605739 8.103439 7.981923 7.745522 9.190862 37 H 4.247949 5.082901 5.673611 4.668378 5.897261 38 H 3.615994 4.043395 4.429834 3.495188 5.001106 39 H 3.841985 4.679716 4.689761 4.660867 5.720492 40 H 4.585113 5.731826 5.993292 5.710868 6.659555 21 22 23 24 25 21 H 0.000000 22 H 1.766283 0.000000 23 C 4.063191 4.958099 0.000000 24 C 5.566743 6.411869 1.522904 0.000000 25 C 6.174980 7.263135 2.529725 1.525374 0.000000 26 H 7.252933 8.290881 3.473057 2.161462 1.092191 27 H 6.029600 7.318555 2.741780 2.157052 1.091135 28 H 5.992776 7.052795 2.809577 2.157304 1.091457 29 O 6.226731 6.755155 2.471906 1.446732 2.389945 30 C 7.054368 7.409946 3.323073 2.324336 3.451563 31 C 7.438562 8.035035 3.500036 2.323945 3.259053 32 O 6.359958 7.179809 2.426821 1.443294 2.425495 33 H 7.845806 8.348621 4.131666 3.210870 4.246778 34 H 8.288372 8.976209 4.251042 2.859410 3.310592 35 H 6.701413 6.844658 3.378540 2.841810 4.206321 36 H 7.977039 8.245705 4.308373 3.217073 4.076674 37 H 3.921416 5.102704 1.093090 2.136689 2.768198 38 H 3.671138 4.595352 1.093124 2.129599 2.693336 39 H 4.287343 4.358528 2.155567 2.890265 4.254403 40 H 4.657066 5.038412 2.155704 2.807055 4.243118 26 27 28 29 30 26 H 0.000000 27 H 1.779233 0.000000 28 H 1.775037 1.774338 0.000000 29 O 2.638040 3.345284 2.632544 0.000000 30 C 3.442023 4.298710 3.937000 1.418564 0.000000 31 C 3.082768 3.838547 4.096463 2.295878 1.522036 32 O 2.635487 2.731435 3.368043 2.298823 2.299018 33 H 4.101561 4.691100 5.126715 3.242160 2.202266 34 H 2.772929 3.907158 4.158691 2.770062 2.176571 35 H 4.384498 4.963655 4.645999 2.080259 1.095581 36 H 3.845557 5.023374 4.443704 2.046882 1.092458 37 H 3.739000 2.531481 3.186882 3.392260 4.150345 38 H 3.716551 2.970548 2.526745 2.762079 3.896242 39 H 4.977732 4.764831 4.387880 2.779901 3.090629 40 H 4.906442 4.469485 4.764045 3.293045 3.237776 31 32 33 34 35 31 C 0.000000 32 O 1.416351 0.000000 33 H 1.091967 2.044350 0.000000 34 H 1.099823 2.083665 1.785689 0.000000 35 H 2.174990 2.770127 2.429349 3.064053 0.000000 36 H 2.200633 3.242700 2.794976 2.424223 1.787360 37 H 3.973029 2.658942 4.499472 4.664448 4.235830 38 H 4.324149 3.354187 5.066941 4.971261 3.992451 39 H 3.905181 3.491571 4.271633 4.873291 2.499082 40 H 3.332772 2.688411 3.386598 4.392237 2.698008 36 37 38 39 40 36 H 0.000000 37 H 5.172701 0.000000 38 H 4.744551 1.756366 0.000000 39 H 3.941302 3.040945 2.451704 0.000000 40 H 4.285142 2.515554 3.050426 1.777883 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508969 -0.164307 -0.065962 2 6 0 -0.846364 0.423751 -0.554193 3 8 0 -0.852493 0.890737 -1.744160 4 6 0 -2.044304 -0.505019 -0.215147 5 6 0 -3.007949 -0.714602 -1.206308 6 6 0 -4.120201 -1.517690 -0.978556 7 6 0 -4.286809 -2.158093 0.248452 8 6 0 -3.325832 -1.976108 1.238453 9 6 0 -2.221375 -1.157680 1.007256 10 1 0 -1.501646 -1.011743 1.803272 11 1 0 -3.436313 -2.471410 2.198839 12 1 0 -5.149555 -2.791820 0.427530 13 1 0 -4.859319 -1.653836 -1.762929 14 1 0 -2.838014 -0.237934 -2.164356 15 8 0 -1.027194 1.589621 0.605976 16 6 0 -1.933254 2.579302 0.218777 17 6 0 -1.707707 3.841088 1.048463 18 1 0 -1.836295 3.631027 2.114487 19 1 0 -0.691573 4.218841 0.901704 20 1 0 -2.414871 4.630750 0.765832 21 1 0 -1.814443 2.802812 -0.850352 22 1 0 -2.982493 2.252213 0.354744 23 6 0 1.665077 0.738215 -0.476311 24 6 0 3.066158 0.202191 -0.213848 25 6 0 4.147120 1.218260 -0.568662 26 1 0 5.137687 0.777490 -0.436822 27 1 0 4.032210 1.537116 -1.605822 28 1 0 4.063104 2.092776 0.078981 29 8 0 3.271137 -0.168630 1.169448 30 6 0 3.292538 -1.584412 1.255621 31 6 0 3.824051 -1.992289 -0.111026 32 8 0 3.275112 -1.009160 -0.970197 33 1 0 3.479119 -2.973765 -0.442868 34 1 0 4.923434 -1.970418 -0.133133 35 1 0 2.286544 -1.982893 1.427339 36 1 0 3.945605 -1.871675 2.082935 37 1 0 1.570717 0.949145 -1.544698 38 1 0 1.568318 1.693527 0.046124 39 1 0 0.497826 -0.286196 1.018539 40 1 0 0.626748 -1.150186 -0.529934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399314 0.2154704 0.1793836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1493.7743787754 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.24D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 6.53D-07 NBFU= 638 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 0.034209 0.006091 -0.002433 Ang= 3.99 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999815 -0.003163 -0.005337 0.018199 Ang= -2.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.422828795 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103333 0.001162494 -0.000293798 2 6 -0.000774139 -0.004502381 0.000387286 3 8 -0.000013644 -0.000137094 0.000924030 4 6 0.001713813 0.003089971 0.001100225 5 6 0.000316101 -0.000067656 -0.001875764 6 6 -0.001586821 0.001356267 -0.000042753 7 6 0.001424426 -0.000135130 0.000831588 8 6 -0.000023966 -0.000581599 -0.001223716 9 6 -0.001346303 -0.000790686 0.000151150 10 1 0.000433712 -0.000864103 -0.000209078 11 1 -0.000047206 -0.000103036 0.000154129 12 1 -0.000108309 -0.000082664 0.000026735 13 1 0.000107171 0.000096563 -0.000096982 14 1 -0.000237614 -0.001830598 0.000199280 15 8 0.001480440 0.002451069 0.001746397 16 6 0.000112862 -0.000483048 0.000322139 17 6 0.000125322 0.000009687 -0.000776761 18 1 -0.000200858 -0.000290899 -0.000067405 19 1 0.000016505 0.000075752 0.000037634 20 1 0.000020673 0.000310592 0.000036097 21 1 0.000498796 0.000245086 -0.000683787 22 1 -0.000502624 0.000643706 -0.000556873 23 6 -0.000043769 -0.000449059 -0.000774338 24 6 -0.000215288 -0.000064344 0.000377861 25 6 0.000006367 0.000011481 -0.000011277 26 1 -0.000004050 0.000009395 -0.000015334 27 1 -0.000028470 -0.000003934 0.000011284 28 1 0.000010412 0.000002722 0.000026386 29 8 0.000082641 -0.000100748 -0.000168721 30 6 -0.000097402 0.000113712 0.000012754 31 6 0.000000482 0.000004774 0.000040876 32 8 0.000133112 0.000162796 -0.000233817 33 1 -0.000035746 0.000023784 -0.000000564 34 1 0.000019075 0.000016357 0.000003939 35 1 0.000011814 0.000011852 -0.000019888 36 1 0.000005156 -0.000020680 0.000007815 37 1 -0.000254091 -0.000148119 0.000259428 38 1 0.000295182 0.000181708 0.000278246 39 1 -0.000720829 0.000902098 -0.000407682 40 1 -0.000469597 -0.000226086 0.000523261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502381 RMS 0.000787093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003750512 RMS 0.000602234 Search for a local minimum. Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 DE= -2.32D-03 DEPred=-2.95D-03 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 7.1352D-01 3.3836D+00 Trust test= 7.85D-01 RLast= 1.13D+00 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00239 0.00375 0.00432 0.00462 Eigenvalues --- 0.00478 0.00613 0.00957 0.01245 0.01334 Eigenvalues --- 0.01687 0.02127 0.02141 0.02161 0.02177 Eigenvalues --- 0.02187 0.02196 0.02215 0.02419 0.03317 Eigenvalues --- 0.03769 0.04740 0.04859 0.04947 0.05046 Eigenvalues --- 0.05075 0.05118 0.05329 0.05535 0.05619 Eigenvalues --- 0.05707 0.05720 0.05765 0.06034 0.06113 Eigenvalues --- 0.07883 0.07948 0.08968 0.09116 0.10003 Eigenvalues --- 0.10383 0.10973 0.11083 0.11497 0.11614 Eigenvalues --- 0.11995 0.12110 0.12640 0.13798 0.14779 Eigenvalues --- 0.15965 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16022 Eigenvalues --- 0.16160 0.17999 0.19445 0.19709 0.20548 Eigenvalues --- 0.21877 0.21991 0.22002 0.22061 0.22151 Eigenvalues --- 0.22156 0.23684 0.24978 0.27218 0.27900 Eigenvalues --- 0.28359 0.28406 0.29509 0.29867 0.30090 Eigenvalues --- 0.30198 0.32838 0.33175 0.33708 0.34003 Eigenvalues --- 0.34142 0.34218 0.34409 0.34435 0.34463 Eigenvalues --- 0.34469 0.34496 0.34532 0.34562 0.34588 Eigenvalues --- 0.34649 0.34692 0.35264 0.35270 0.35358 Eigenvalues --- 0.35628 0.35645 0.35730 0.37355 0.41047 Eigenvalues --- 0.42098 0.42122 0.42520 0.45760 0.46223 Eigenvalues --- 0.46956 0.47196 0.47815 0.76447 RFO step: Lambda=-1.19606008D-03 EMin= 1.22701173D-03 Quartic linear search produced a step of 0.52061. Iteration 1 RMS(Cart)= 0.13416895 RMS(Int)= 0.02548916 Iteration 2 RMS(Cart)= 0.09096124 RMS(Int)= 0.00358565 Iteration 3 RMS(Cart)= 0.00596470 RMS(Int)= 0.00007112 Iteration 4 RMS(Cart)= 0.00002083 RMS(Int)= 0.00007008 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94040 0.00049 0.00191 0.00455 0.00646 2.94686 R2 2.87805 0.00016 0.00073 0.00054 0.00126 2.87931 R3 2.06242 0.00065 -0.00097 0.00180 0.00083 2.06325 R4 2.07104 -0.00046 -0.00003 -0.00134 -0.00137 2.06967 R5 2.41570 0.00040 -0.00124 0.00133 0.00009 2.41579 R6 2.93524 -0.00075 0.00415 -0.00172 0.00244 2.93768 R7 3.12688 -0.00331 -0.00451 -0.02743 -0.03193 3.09495 R8 2.64220 -0.00218 -0.00188 -0.00596 -0.00784 2.63436 R9 2.63993 -0.00016 0.00159 -0.00054 0.00105 2.64098 R10 2.62796 0.00113 0.00305 0.00253 0.00559 2.63355 R11 2.04750 0.00020 0.00037 0.00090 0.00127 2.04876 R12 2.63440 -0.00062 -0.00199 -0.00161 -0.00360 2.63080 R13 2.05283 0.00001 0.00010 0.00005 0.00015 2.05298 R14 2.62984 0.00106 0.00245 0.00256 0.00500 2.63485 R15 2.05104 0.00002 0.00002 0.00008 0.00009 2.05113 R16 2.63419 -0.00079 -0.00234 -0.00172 -0.00406 2.63012 R17 2.05266 -0.00003 0.00008 -0.00012 -0.00004 2.05262 R18 2.04663 0.00042 0.00051 0.00068 0.00119 2.04782 R19 2.63909 -0.00173 0.00731 -0.00438 0.00294 2.64203 R20 2.88538 -0.00005 -0.00175 0.00009 -0.00165 2.88373 R21 2.07621 0.00029 -0.00120 0.00067 -0.00053 2.07568 R22 2.09272 0.00017 0.00049 0.00020 0.00069 2.09341 R23 2.06756 0.00023 0.00026 0.00074 0.00100 2.06856 R24 2.06730 -0.00005 -0.00011 -0.00015 -0.00026 2.06704 R25 2.07313 -0.00011 -0.00010 -0.00023 -0.00033 2.07280 R26 2.87787 -0.00003 0.00075 -0.00018 0.00057 2.87844 R27 2.06564 -0.00012 -0.00043 -0.00009 -0.00052 2.06512 R28 2.06571 -0.00021 -0.00008 -0.00061 -0.00069 2.06501 R29 2.88254 -0.00003 -0.00002 -0.00001 -0.00002 2.88252 R30 2.73393 0.00006 -0.00033 -0.00003 -0.00037 2.73356 R31 2.72743 0.00026 0.00050 0.00068 0.00117 2.72860 R32 2.06394 0.00002 0.00006 0.00004 0.00010 2.06405 R33 2.06195 -0.00002 -0.00001 -0.00005 -0.00006 2.06188 R34 2.06255 -0.00000 -0.00000 0.00001 0.00001 2.06257 R35 2.68070 0.00011 0.00013 0.00024 0.00037 2.68106 R36 2.87623 0.00003 0.00004 0.00006 0.00011 2.87634 R37 2.07035 -0.00001 -0.00013 -0.00009 -0.00021 2.07013 R38 2.06445 -0.00001 0.00003 -0.00002 0.00000 2.06445 R39 2.67652 0.00001 0.00014 0.00003 0.00017 2.67669 R40 2.06352 0.00002 0.00004 0.00007 0.00011 2.06363 R41 2.07837 0.00000 0.00004 0.00001 0.00005 2.07842 A1 1.93126 0.00038 -0.00135 0.00536 0.00399 1.93525 A2 1.92315 0.00005 -0.00528 0.00175 -0.00355 1.91960 A3 1.87627 -0.00060 0.00521 -0.00762 -0.00242 1.87385 A4 1.91949 0.00006 -0.00010 0.00447 0.00435 1.92384 A5 1.91499 0.00034 0.00137 0.00180 0.00317 1.91816 A6 1.89791 -0.00025 0.00034 -0.00623 -0.00590 1.89202 A7 2.02008 0.00162 0.00038 0.01166 0.01188 2.03196 A8 1.95768 -0.00375 -0.01131 -0.01988 -0.03118 1.92651 A9 1.71275 0.00112 -0.00552 0.00900 0.00385 1.71660 A10 2.00196 0.00124 0.00185 0.00238 0.00410 2.00606 A11 1.97660 -0.00071 -0.00880 0.00285 -0.00623 1.97037 A12 1.75583 0.00027 0.02571 -0.00721 0.01857 1.77440 A13 2.05606 0.00164 0.00547 0.00630 0.01165 2.06771 A14 2.17500 -0.00302 -0.00548 -0.01221 -0.01780 2.15721 A15 2.05207 0.00138 0.00018 0.00605 0.00613 2.05820 A16 2.11964 -0.00059 -0.00042 -0.00236 -0.00288 2.11675 A17 2.04067 -0.00077 -0.00194 -0.00587 -0.00793 2.03274 A18 2.12270 0.00136 0.00244 0.00864 0.01096 2.13366 A19 2.10020 -0.00028 0.00014 -0.00148 -0.00136 2.09884 A20 2.09244 0.00009 -0.00038 0.00056 0.00015 2.09259 A21 2.09052 0.00020 0.00025 0.00102 0.00123 2.09175 A22 2.07549 0.00037 -0.00026 0.00269 0.00239 2.07788 A23 2.10417 -0.00011 0.00038 -0.00085 -0.00050 2.10367 A24 2.10351 -0.00026 -0.00011 -0.00178 -0.00192 2.10159 A25 2.10123 -0.00045 0.00011 -0.00178 -0.00168 2.09955 A26 2.09337 0.00017 -0.00004 0.00025 0.00021 2.09358 A27 2.08858 0.00028 -0.00007 0.00151 0.00145 2.09003 A28 2.11748 -0.00041 0.00022 -0.00254 -0.00235 2.11513 A29 2.08972 -0.00065 -0.00241 -0.00501 -0.00745 2.08228 A30 2.07573 0.00106 0.00209 0.00751 0.00957 2.08530 A31 1.95608 -0.00010 -0.00220 -0.01196 -0.01416 1.94193 A32 1.91679 -0.00022 0.00524 -0.00289 0.00237 1.91916 A33 1.92176 -0.00032 -0.01082 -0.00456 -0.01538 1.90638 A34 1.95126 -0.00056 -0.00167 -0.00700 -0.00868 1.94258 A35 1.92270 0.00019 -0.00031 0.00347 0.00313 1.92583 A36 1.89370 0.00071 -0.00132 0.00801 0.00668 1.90038 A37 1.85669 0.00023 0.00901 0.00344 0.01234 1.86904 A38 1.93202 0.00050 0.00054 0.00403 0.00457 1.93659 A39 1.92801 -0.00008 -0.00032 -0.00057 -0.00089 1.92712 A40 1.93866 -0.00049 0.00153 -0.00370 -0.00217 1.93649 A41 1.88197 -0.00012 0.00076 -0.00023 0.00053 1.88250 A42 1.88962 -0.00001 -0.00152 -0.00009 -0.00161 1.88801 A43 1.89191 0.00021 -0.00106 0.00060 -0.00046 1.89145 A44 2.03014 -0.00017 -0.00165 0.00059 -0.00105 2.02909 A45 1.88827 -0.00015 0.00095 -0.00231 -0.00136 1.88692 A46 1.89856 0.00006 0.00069 0.00037 0.00105 1.89961 A47 1.89208 0.00027 0.00039 0.00142 0.00180 1.89388 A48 1.88249 0.00018 0.00054 0.00182 0.00236 1.88485 A49 1.86591 -0.00019 -0.00092 -0.00213 -0.00305 1.86286 A50 1.95781 -0.00006 -0.00039 0.00017 -0.00023 1.95758 A51 1.96639 0.00008 0.00091 0.00026 0.00117 1.96756 A52 1.91590 0.00005 0.00012 0.00038 0.00050 1.91640 A53 1.86789 -0.00002 -0.00018 -0.00044 -0.00062 1.86727 A54 1.91195 0.00001 -0.00032 -0.00019 -0.00051 1.91144 A55 1.83944 -0.00007 -0.00015 -0.00023 -0.00039 1.83905 A56 1.92391 -0.00001 -0.00013 0.00015 0.00002 1.92393 A57 1.91891 -0.00002 0.00009 -0.00018 -0.00008 1.91883 A58 1.91893 -0.00000 -0.00011 -0.00007 -0.00018 1.91875 A59 1.90518 0.00002 0.00004 0.00013 0.00018 1.90535 A60 1.89815 0.00001 0.00014 0.00013 0.00026 1.89841 A61 1.89840 -0.00000 -0.00003 -0.00016 -0.00019 1.89821 A62 1.89234 0.00003 -0.00019 -0.00006 -0.00027 1.89207 A63 1.79074 0.00000 -0.00031 -0.00013 -0.00044 1.79030 A64 1.93764 0.00001 0.00008 0.00026 0.00034 1.93798 A65 1.89384 -0.00001 -0.00011 -0.00029 -0.00040 1.89344 A66 1.94327 0.00000 0.00013 0.00011 0.00024 1.94351 A67 1.98314 -0.00001 -0.00012 -0.00007 -0.00018 1.98296 A68 1.91195 0.00000 0.00028 0.00011 0.00039 1.91234 A69 1.79602 0.00003 0.00022 0.00032 0.00053 1.79655 A70 1.98605 -0.00002 -0.00006 -0.00025 -0.00031 1.98574 A71 1.94099 -0.00000 -0.00008 0.00003 -0.00004 1.94094 A72 1.89349 0.00001 0.00010 0.00016 0.00026 1.89375 A73 1.94059 -0.00003 -0.00020 -0.00021 -0.00040 1.94018 A74 1.90447 0.00000 0.00002 -0.00005 -0.00002 1.90445 A75 1.89737 0.00002 0.00033 0.00038 0.00069 1.89806 D1 0.74979 0.00048 -0.02286 0.05248 0.02961 0.77940 D2 3.09242 0.00003 -0.03198 0.04693 0.01496 3.10739 D3 -1.35807 -0.00012 -0.00881 0.03796 0.02913 -1.32894 D4 2.87640 0.00084 -0.02750 0.06286 0.03537 2.91176 D5 -1.06415 0.00039 -0.03662 0.05732 0.02072 -1.04344 D6 0.76853 0.00023 -0.01345 0.04834 0.03488 0.80342 D7 -1.34112 0.00021 -0.02694 0.05187 0.02493 -1.31619 D8 1.00151 -0.00024 -0.03605 0.04632 0.01028 1.01180 D9 2.83420 -0.00039 -0.01288 0.03735 0.02445 2.85865 D10 -3.01557 0.00022 0.00006 0.00471 0.00477 -3.01080 D11 -0.88219 0.00033 0.00017 0.00516 0.00533 -0.87686 D12 1.13874 0.00006 -0.00004 0.00159 0.00155 1.14030 D13 1.13886 -0.00013 0.00770 -0.00406 0.00364 1.14250 D14 -3.01095 -0.00002 0.00781 -0.00361 0.00420 -3.00675 D15 -0.99002 -0.00029 0.00760 -0.00717 0.00042 -0.98959 D16 -0.94806 -0.00007 0.00650 -0.00027 0.00623 -0.94183 D17 1.18532 0.00005 0.00661 0.00018 0.00679 1.19211 D18 -3.07693 -0.00023 0.00640 -0.00339 0.00301 -3.07392 D19 -2.37515 0.00047 0.22115 0.11312 0.33410 -2.04105 D20 0.75492 0.00066 0.23120 0.12731 0.35824 1.11317 D21 -0.02382 0.00024 0.21154 0.11225 0.32376 0.29995 D22 3.10625 0.00043 0.22159 0.12644 0.34790 -2.82903 D23 2.10344 0.00018 0.21824 0.11216 0.33073 2.43417 D24 -1.04968 0.00036 0.22828 0.12634 0.35487 -0.69480 D25 2.80792 0.00180 0.10841 0.01453 0.12297 2.93089 D26 0.66796 -0.00045 0.11545 -0.00586 0.10949 0.77745 D27 -1.47707 -0.00175 0.10140 -0.00557 0.09591 -1.38116 D28 -3.12683 -0.00032 0.01186 -0.01658 -0.00449 -3.13131 D29 0.03434 -0.00071 0.00773 -0.04015 -0.03206 0.00228 D30 0.02546 -0.00046 0.00264 -0.02962 -0.02708 -0.00162 D31 -3.09656 -0.00085 -0.00149 -0.05319 -0.05465 3.13198 D32 3.14022 0.00015 -0.01319 0.00779 -0.00512 3.13509 D33 0.02294 0.00016 -0.00569 0.00934 0.00380 0.02674 D34 -0.01287 0.00033 -0.00308 0.02194 0.01893 0.00606 D35 -3.13014 0.00035 0.00442 0.02349 0.02785 -3.10230 D36 -0.02126 0.00030 -0.00076 0.01793 0.01718 -0.00408 D37 3.12913 0.00008 -0.00236 0.00476 0.00235 3.13149 D38 3.09984 0.00069 0.00349 0.04244 0.04614 -3.13721 D39 -0.03296 0.00047 0.00189 0.02927 0.03132 -0.00164 D40 0.00362 0.00003 -0.00076 0.00248 0.00172 0.00534 D41 -3.13333 -0.00019 -0.00176 -0.01101 -0.01280 3.13705 D42 3.13642 0.00024 0.00083 0.01564 0.01654 -3.13022 D43 -0.00053 0.00002 -0.00017 0.00214 0.00201 0.00148 D44 0.00877 -0.00015 0.00033 -0.01002 -0.00973 -0.00096 D45 -3.13591 -0.00024 -0.00045 -0.01495 -0.01539 3.13189 D46 -3.13746 0.00007 0.00133 0.00347 0.00478 -3.13268 D47 0.00105 -0.00003 0.00055 -0.00146 -0.00088 0.00016 D48 -0.00400 -0.00005 0.00164 -0.00253 -0.00083 -0.00484 D49 3.11346 -0.00008 -0.00583 -0.00424 -0.01000 3.10346 D50 3.14066 0.00005 0.00242 0.00239 0.00482 -3.13770 D51 -0.02506 0.00001 -0.00505 0.00068 -0.00434 -0.02941 D52 -2.79407 0.00042 0.04134 0.01759 0.05892 -2.73516 D53 -0.67389 0.00031 0.03740 0.01708 0.05446 -0.61943 D54 1.38607 0.00004 0.04054 0.01402 0.05460 1.44067 D55 -1.03430 -0.00003 -0.00432 0.00496 0.00063 -1.03367 D56 1.04899 0.00009 -0.00323 0.00689 0.00366 1.05264 D57 -3.13414 -0.00002 -0.00377 0.00483 0.00106 -3.13309 D58 3.12926 0.00038 0.00593 0.01027 0.01623 -3.13770 D59 -1.07064 0.00050 0.00702 0.01220 0.01925 -1.05139 D60 1.02942 0.00039 0.00649 0.01014 0.01665 1.04607 D61 1.10323 -0.00040 -0.00394 -0.00036 -0.00432 1.09891 D62 -3.09666 -0.00029 -0.00285 0.00157 -0.00129 -3.09796 D63 -0.99661 -0.00040 -0.00338 -0.00049 -0.00389 -1.00050 D64 -3.07151 -0.00008 -0.00036 -0.00355 -0.00391 -3.07541 D65 -0.96229 -0.00009 -0.00022 -0.00381 -0.00403 -0.96632 D66 1.08176 -0.00009 0.00023 -0.00369 -0.00346 1.07830 D67 1.08030 0.00003 -0.00076 -0.00204 -0.00280 1.07750 D68 -3.09367 0.00002 -0.00063 -0.00230 -0.00292 -3.09659 D69 -1.04961 0.00002 -0.00018 -0.00218 -0.00236 -1.05197 D70 -0.93419 0.00002 -0.00017 -0.00122 -0.00139 -0.93558 D71 1.17503 0.00001 -0.00003 -0.00148 -0.00151 1.17352 D72 -3.06411 0.00001 0.00042 -0.00136 -0.00094 -3.06505 D73 -3.07083 0.00001 0.00054 -0.00063 -0.00010 -3.07093 D74 -0.96969 0.00001 0.00056 -0.00048 0.00008 -0.96961 D75 1.11992 -0.00001 0.00052 -0.00084 -0.00032 1.11959 D76 1.04720 -0.00005 -0.00023 -0.00077 -0.00100 1.04621 D77 -3.13484 -0.00004 -0.00020 -0.00061 -0.00082 -3.13566 D78 -1.04523 -0.00006 -0.00024 -0.00097 -0.00122 -1.04645 D79 -0.93867 0.00004 0.00020 -0.00017 0.00003 -0.93863 D80 1.16247 0.00005 0.00022 -0.00002 0.00021 1.16268 D81 -3.03110 0.00003 0.00018 -0.00038 -0.00019 -3.03130 D82 1.86498 0.00001 -0.00399 -0.00285 -0.00684 1.85814 D83 -2.25833 -0.00003 -0.00403 -0.00278 -0.00680 -2.26513 D84 -0.22390 -0.00006 -0.00454 -0.00331 -0.00785 -0.23175 D85 -2.30460 -0.00002 0.00347 0.00327 0.00674 -2.29786 D86 1.82156 0.00001 0.00410 0.00293 0.00703 1.82859 D87 -0.18262 0.00007 0.00453 0.00365 0.00818 -0.17443 D88 0.50721 0.00003 0.00285 0.00176 0.00460 0.51182 D89 -1.57039 0.00002 0.00283 0.00158 0.00441 -1.56598 D90 2.61075 0.00002 0.00250 0.00148 0.00398 2.61473 D91 -0.60172 0.00001 0.00002 0.00052 0.00054 -0.60117 D92 -2.64665 -0.00002 -0.00020 0.00025 0.00005 -2.64659 D93 1.47732 -0.00001 -0.00013 0.00048 0.00035 1.47767 D94 1.47194 0.00002 -0.00000 0.00081 0.00080 1.47274 D95 -0.57299 -0.00000 -0.00022 0.00054 0.00031 -0.57268 D96 -2.73221 0.00001 -0.00015 0.00076 0.00061 -2.73160 D97 -2.64247 0.00002 0.00039 0.00098 0.00137 -2.64109 D98 1.59579 -0.00000 0.00017 0.00071 0.00088 1.59667 D99 -0.56343 0.00001 0.00024 0.00094 0.00118 -0.56225 D100 0.48290 -0.00004 -0.00280 -0.00256 -0.00536 0.47754 D101 2.59239 -0.00004 -0.00271 -0.00260 -0.00531 2.58707 D102 -1.59641 -0.00005 -0.00274 -0.00268 -0.00542 -1.60183 Item Value Threshold Converged? Maximum Force 0.003751 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.979886 0.001800 NO RMS Displacement 0.212241 0.001200 NO Predicted change in Energy=-8.580425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110437 -0.141094 -0.006979 2 6 0 0.080913 -0.303800 1.543640 3 8 0 1.211934 -0.445542 2.122393 4 6 0 -0.853102 0.762280 2.182173 5 6 0 -0.295028 1.701932 3.047598 6 6 0 -1.079983 2.675961 3.661824 7 6 0 -2.449087 2.731421 3.415679 8 6 0 -3.020445 1.796507 2.553379 9 6 0 -2.229584 0.824027 1.948457 10 1 0 -2.692762 0.082121 1.308645 11 1 0 -4.088657 1.820700 2.358021 12 1 0 -3.065383 3.485507 3.894900 13 1 0 -0.623073 3.391433 4.339747 14 1 0 0.772826 1.626617 3.219109 15 8 0 -0.849022 -1.649560 1.624014 16 6 0 -0.831448 -2.202079 2.908186 17 6 0 -1.186630 -3.684706 2.842269 18 1 0 -2.178779 -3.830506 2.403398 19 1 0 -0.463444 -4.223142 2.222952 20 1 0 -1.186071 -4.133060 3.843330 21 1 0 0.166856 -2.067706 3.346161 22 1 0 -1.551651 -1.690235 3.576398 23 6 0 1.060265 -1.149808 -0.640913 24 6 0 1.319514 -0.985945 -2.132921 25 6 0 2.206699 -2.095655 -2.688058 26 1 0 2.430830 -1.909124 -3.740662 27 1 0 3.140544 -2.141911 -2.125655 28 1 0 1.697399 -3.057204 -2.602452 29 8 0 0.102692 -0.986578 -2.915103 30 6 0 -0.151334 0.339928 -3.349532 31 6 0 1.248198 0.930153 -3.448046 32 8 0 1.935531 0.295501 -2.384516 33 1 0 1.282951 2.009800 -3.287818 34 1 0 1.711989 0.694718 -4.417141 35 1 0 -0.762601 0.882384 -2.620052 36 1 0 -0.676315 0.296442 -4.306597 37 1 0 2.016247 -1.093683 -0.114419 38 1 0 0.668272 -2.156243 -0.474930 39 1 0 -0.895387 -0.262126 -0.414104 40 1 0 0.450389 0.877519 -0.222331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559411 0.000000 3 O 2.416652 1.278380 0.000000 4 C 2.556732 1.554553 2.393070 0.000000 5 C 3.590485 2.534991 2.781831 1.394042 0.000000 6 C 4.776296 3.835799 4.167315 2.429612 1.393614 7 C 5.149475 4.372413 5.016848 2.818904 2.415637 8 C 4.484657 3.879341 4.808905 2.429979 2.771479 9 C 3.198575 2.602741 3.672343 1.397547 2.391931 10 H 3.104612 2.810237 4.023340 2.147095 3.375926 11 H 5.203292 4.749950 5.769544 3.408811 3.857622 12 H 6.201832 5.457696 6.073745 3.904304 3.402048 13 H 5.648965 4.687063 4.796487 3.408883 2.152133 14 H 3.737807 2.648103 2.385256 2.113281 1.084159 15 O 2.419952 1.637775 2.438356 2.475587 3.683205 16 C 3.692288 2.509552 2.806832 3.052046 3.943156 17 C 4.728402 3.837138 4.094327 4.508065 5.463788 18 H 4.966104 4.275868 4.799363 4.785399 5.879743 19 H 4.686688 4.014851 4.133675 5.000793 5.984555 20 H 5.695753 4.642958 4.723330 5.180218 5.956028 21 H 3.867631 2.523457 2.284998 3.225524 3.809547 22 H 4.242990 2.952892 3.361665 2.906314 3.655889 23 C 1.523664 2.539121 2.855670 3.909843 4.855343 24 C 2.587523 3.939106 4.290840 5.137761 6.055511 25 C 3.924642 5.063297 5.181975 6.422564 7.319703 26 H 4.738201 6.001919 6.164673 7.280151 8.157849 27 H 4.204000 5.118957 4.964183 6.552932 7.303481 28 H 4.214099 5.233005 5.420389 6.632206 7.651288 29 O 3.028546 4.510770 5.186472 5.473049 6.552867 30 C 3.387117 4.940795 5.693630 5.592014 6.542092 31 C 3.779288 5.272772 5.737912 6.011906 6.720907 32 O 3.028906 4.385109 4.624388 5.371128 6.038320 33 H 4.094513 5.490048 5.941727 6.003319 6.536230 34 H 4.765824 6.260060 6.657007 7.080621 7.795186 35 H 2.939022 4.410768 5.305936 4.804579 5.745654 36 H 4.392850 5.929499 6.741508 6.507872 7.496997 37 H 2.133327 2.668069 2.463805 4.117293 4.812048 38 H 2.142659 2.801992 3.157238 4.229959 5.312407 39 H 1.091825 2.188072 3.302765 2.791389 4.025088 40 H 1.095224 2.156544 2.797887 2.737519 3.453656 6 7 8 9 10 6 C 0.000000 7 C 1.392160 0.000000 8 C 2.401558 1.394301 0.000000 9 C 2.772520 2.416418 1.391802 0.000000 10 H 3.855711 3.393782 2.143795 1.083659 0.000000 11 H 3.388730 2.153194 1.086198 2.148780 2.464217 12 H 2.156734 1.085412 2.157410 3.401570 4.290757 13 H 1.086392 2.150313 3.388553 3.858850 4.941937 14 H 2.174862 3.411738 3.854993 3.357555 4.248016 15 O 4.787081 4.996326 4.177820 2.851288 2.549030 16 C 4.942167 5.216678 4.572340 3.468887 3.352699 17 C 6.414135 6.564243 5.787058 4.713314 4.336984 18 H 6.717522 6.645048 5.691588 4.676989 4.095280 19 H 7.074468 7.330166 6.548558 5.354298 4.933671 20 H 6.812266 6.992796 6.339453 5.408528 5.144171 21 H 4.914940 5.466225 5.071443 4.007321 4.117116 22 H 4.392429 4.514672 3.919349 3.071042 3.096141 23 C 6.142533 6.620833 5.961248 4.628603 4.404957 24 C 7.262659 7.668646 6.966972 5.703485 5.392913 25 C 8.596022 9.068220 8.363290 7.049994 6.687381 26 H 9.388589 9.826570 9.113894 7.845741 7.464031 27 H 8.632477 9.257415 8.681146 7.364336 7.125181 28 H 8.934438 9.323059 8.508770 7.155132 6.665251 29 O 7.620293 7.772637 6.885045 5.689640 5.176556 30 C 7.448392 7.534387 6.722930 5.711581 5.312620 31 C 7.682351 8.001575 7.415457 6.420940 6.235098 32 O 7.163668 7.668171 7.155245 6.033422 5.925038 33 H 7.370532 7.706213 7.258395 6.415803 6.375713 34 H 8.774400 9.100317 8.496942 7.488227 7.249947 35 H 6.540612 6.534005 5.718205 4.798616 4.449787 36 H 8.325910 8.288871 7.403001 6.466582 5.970171 37 H 6.169025 6.858004 6.390510 5.095110 5.057904 38 H 6.596918 6.981692 6.196897 4.811692 4.414518 39 H 5.027884 5.103190 4.190442 2.922585 2.513350 40 H 4.545667 5.007897 4.538259 3.449266 3.585519 11 12 13 14 15 11 H 0.000000 12 H 2.486095 0.000000 13 H 4.290072 2.484274 0.000000 14 H 4.940968 4.317872 2.513750 0.000000 15 O 4.803822 6.036398 5.730434 3.988490 0.000000 16 C 5.205271 6.189726 5.777557 4.162845 1.398100 17 C 6.242256 7.486636 7.254776 5.673767 2.395819 18 H 5.965385 7.518956 7.637151 6.257599 2.670622 19 H 7.049003 8.305948 7.904939 6.061384 2.670341 20 H 6.788107 7.847104 7.561837 6.115620 3.347647 21 H 5.848548 6.448773 5.604766 3.745847 2.042706 22 H 4.499723 5.401957 5.221906 4.066000 2.075367 23 C 6.657997 7.686399 6.947192 4.763499 3.004167 24 C 7.569289 8.692286 8.051740 5.980683 4.388336 25 C 8.968403 10.113335 9.354453 7.127827 5.303809 26 H 9.675187 10.844917 10.134853 7.980529 6.293215 27 H 9.384401 10.316417 9.305060 6.955170 5.497187 28 H 9.048684 10.378186 9.755185 7.528850 5.131153 29 O 7.297537 8.741417 8.504502 6.701225 4.684963 30 C 7.090230 8.418322 8.286087 6.756972 5.401942 31 C 7.936341 8.891326 8.379098 6.720267 6.064572 32 O 7.817208 8.638076 7.832431 5.875744 5.254076 33 H 7.795218 8.525090 7.982580 6.538130 6.485546 34 H 8.989891 9.985079 9.455573 7.750017 6.967780 35 H 6.060057 7.384013 7.399567 6.083355 4.942702 36 H 7.640980 9.118242 9.183740 7.778536 6.244109 37 H 7.202530 7.928845 6.849954 4.478675 3.397192 38 H 6.816895 8.053878 7.458244 5.288372 2.639029 39 H 4.713790 6.109104 6.001812 4.421597 2.465978 40 H 5.305727 6.009480 5.318331 3.536753 3.388744 16 17 18 19 20 16 C 0.000000 17 C 1.526002 0.000000 18 H 2.172990 1.094635 0.000000 19 H 2.165564 1.093831 1.768926 0.000000 20 H 2.174612 1.096879 1.774940 1.776494 0.000000 21 H 1.098403 2.168068 3.081926 2.510932 2.518586 22 H 1.107784 2.156409 2.519917 3.071096 2.484410 23 C 4.157157 4.858683 5.190893 4.468645 5.835602 24 C 5.614123 6.190039 6.395918 5.712443 7.204018 25 C 6.368643 6.680141 6.940104 5.981127 7.636815 26 H 7.411846 7.718400 7.917681 7.021125 8.691652 27 H 6.412480 6.766456 7.187410 6.019189 7.636299 28 H 6.123189 6.193253 6.378189 5.414165 7.142827 29 O 6.021690 6.487648 6.448215 6.098808 7.565558 30 C 6.788474 7.457071 7.389130 7.209132 8.533203 31 C 7.384950 8.172722 8.285375 7.851521 9.204670 32 O 6.473544 7.273873 7.541592 6.884909 8.254855 33 H 7.784669 8.723772 8.859045 8.501061 9.730574 34 H 8.277736 8.959932 9.062862 8.544512 9.997078 35 H 6.330882 7.132676 7.032207 7.043477 8.192027 36 H 7.636738 8.198552 8.019546 7.943989 9.289868 37 H 4.298145 5.070881 5.606054 4.626628 5.929286 38 H 3.700910 4.096422 4.381053 3.582097 5.098408 39 H 3.847742 4.733165 4.724272 4.778105 5.761456 40 H 4.574622 5.734589 5.997706 5.729855 6.656839 21 22 23 24 25 21 H 0.000000 22 H 1.774474 0.000000 23 C 4.187777 4.989978 0.000000 24 C 5.702558 6.429303 1.523204 0.000000 25 C 6.369736 7.316623 2.529771 1.525362 0.000000 26 H 7.441357 8.333513 3.473248 2.161507 1.092247 27 H 6.228089 7.398251 2.741585 2.156956 1.091102 28 H 6.221549 7.113587 2.809223 2.157167 1.091463 29 O 6.354241 6.735842 2.472960 1.446535 2.389236 30 C 7.122517 7.351935 3.320226 2.324107 3.453973 31 C 7.504513 8.003025 3.498793 2.325096 3.263712 32 O 6.446210 7.185826 2.427996 1.443912 2.425550 33 H 7.866473 8.297149 4.127810 3.210858 4.250621 34 H 8.383751 8.957455 4.252872 2.862922 3.319735 35 H 6.720314 6.755513 3.371889 2.839569 4.205958 36 H 8.053871 8.176473 4.306343 3.217563 4.080877 37 H 4.042844 5.167969 1.092816 2.138082 2.768364 38 H 3.854866 4.643111 1.092758 2.131349 2.695990 39 H 4.304425 4.288856 2.159629 2.895519 4.260943 40 H 4.635610 5.003186 2.158058 2.806819 4.243135 26 27 28 29 30 26 H 0.000000 27 H 1.779362 0.000000 28 H 1.775255 1.774193 0.000000 29 O 2.636830 3.344633 2.632173 0.000000 30 C 3.446562 4.300449 3.939092 1.418758 0.000000 31 C 3.089617 3.842820 4.100710 2.295663 1.522091 32 O 2.635304 2.731308 3.368209 2.298815 2.299616 33 H 4.108608 4.694462 5.129914 3.241945 2.202148 34 H 2.784663 3.916394 4.167760 2.769966 2.176611 35 H 4.387059 4.962392 4.644595 2.080578 1.095467 36 H 3.852162 5.026976 4.448097 2.046765 1.092460 37 H 3.739848 2.531382 3.185496 3.393669 4.149650 38 H 3.719232 2.972747 2.529266 2.764496 3.894349 39 H 4.984206 4.769878 4.395892 2.788545 3.087526 40 H 4.905730 4.469512 4.764667 3.293443 3.229622 31 32 33 34 35 31 C 0.000000 32 O 1.416441 0.000000 33 H 1.092025 2.044660 0.000000 34 H 1.099852 2.083484 1.785744 0.000000 35 H 2.175125 2.771250 2.429251 3.064040 0.000000 36 H 2.200557 3.242859 2.795036 2.423807 1.787515 37 H 3.974780 2.662647 4.498865 4.669514 4.231434 38 H 4.324531 3.356116 5.064196 4.975776 3.985248 39 H 3.901447 3.493933 4.262045 4.872192 2.488722 40 H 3.323328 2.686901 3.372303 4.384231 2.687086 36 37 38 39 40 36 H 0.000000 37 H 5.172687 0.000000 38 H 4.743970 1.753864 0.000000 39 H 3.938463 3.042846 2.456911 0.000000 40 H 4.276487 2.519761 3.052047 1.773888 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505283 -0.141081 -0.068896 2 6 0 -0.842936 0.444961 -0.589110 3 8 0 -0.849975 0.873302 -1.793572 4 6 0 -2.021406 -0.500333 -0.222694 5 6 0 -2.747761 -1.088595 -1.256962 6 6 0 -3.822999 -1.935700 -0.995353 7 6 0 -4.191687 -2.216240 0.317458 8 6 0 -3.474656 -1.633158 1.361468 9 6 0 -2.405481 -0.784238 1.090707 10 1 0 -1.879864 -0.310204 1.911277 11 1 0 -3.755413 -1.834789 2.391199 12 1 0 -5.030994 -2.872024 0.526339 13 1 0 -4.379398 -2.374593 -1.818785 14 1 0 -2.435422 -0.844970 -2.266165 15 8 0 -1.023394 1.642074 0.513914 16 6 0 -2.035141 2.530393 0.137161 17 6 0 -1.816613 3.883583 0.807838 18 1 0 -1.814867 3.784538 1.897981 19 1 0 -0.853687 4.307011 0.507926 20 1 0 -2.607142 4.591351 0.529856 21 1 0 -2.031129 2.640790 -0.955672 22 1 0 -3.034459 2.146349 0.421867 23 6 0 1.674358 0.752670 -0.463895 24 6 0 3.066967 0.208579 -0.172765 25 6 0 4.161218 1.213384 -0.518757 26 1 0 5.146201 0.766724 -0.366089 27 1 0 4.065952 1.523293 -1.560575 28 1 0 4.072494 2.094606 0.119103 29 8 0 3.247410 -0.151028 1.216691 30 6 0 3.247792 -1.566251 1.316783 31 6 0 3.798990 -1.994033 -0.035972 32 8 0 3.280360 -1.011612 -0.914708 33 1 0 3.446762 -2.973939 -0.364967 34 1 0 4.898821 -1.987409 -0.037605 35 1 0 2.233680 -1.949672 1.473666 36 1 0 3.882001 -1.853807 2.158543 37 1 0 1.598741 0.957523 -1.534672 38 1 0 1.573225 1.712783 0.048037 39 1 0 0.468080 -0.256419 1.016182 40 1 0 0.625648 -1.132664 -0.518108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5320265 0.2180940 0.1810548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1495.8355112964 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.24D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 6.68D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999464 0.031178 0.008384 -0.005478 Ang= 3.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.423337186 A.U. after 16 cycles NFock= 16 Conv=0.14D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587689 0.000205966 -0.000342807 2 6 -0.004639422 -0.005650231 -0.000351131 3 8 0.002099927 0.002004204 0.000422986 4 6 -0.000777410 0.000729305 -0.000297511 5 6 0.000603740 0.000109607 -0.001128772 6 6 0.000814443 0.000196828 -0.000013048 7 6 -0.000154519 -0.000609308 -0.000210350 8 6 0.000187512 0.000967102 0.000511405 9 6 -0.001355764 0.000154790 -0.001274105 10 1 0.001397190 -0.000292810 -0.000218757 11 1 -0.000035029 -0.000003873 0.000306817 12 1 0.000030590 0.000064766 -0.000010743 13 1 0.000015120 0.000117431 -0.000243721 14 1 -0.000180233 -0.000072354 0.001349920 15 8 0.001472935 0.002838165 0.001504432 16 6 0.000374250 -0.000831566 -0.000701431 17 6 0.000155736 -0.000218101 -0.000193493 18 1 0.000001900 -0.000039135 -0.000069608 19 1 -0.000030682 0.000175565 0.000028079 20 1 -0.000060754 0.000105312 0.000095338 21 1 0.000010762 -0.000542642 0.000420797 22 1 0.000222904 -0.000274806 -0.000180793 23 6 -0.000477181 0.000217068 -0.000537660 24 6 0.000228384 -0.000106565 0.000113606 25 6 0.000015409 0.000020192 -0.000039015 26 1 -0.000014683 -0.000001612 0.000026959 27 1 -0.000001091 0.000000806 0.000003850 28 1 0.000008745 -0.000014068 0.000015714 29 8 0.000025462 -0.000122599 0.000126236 30 6 -0.000041230 0.000157282 0.000011266 31 6 -0.000008185 -0.000043522 0.000025695 32 8 0.000062896 -0.000028492 -0.000078224 33 1 -0.000030920 0.000003275 0.000015437 34 1 0.000018802 0.000021141 0.000022828 35 1 -0.000002801 -0.000025571 -0.000029906 36 1 0.000006246 -0.000026065 0.000031530 37 1 0.000224923 0.000087830 0.000257350 38 1 0.000044936 0.000023053 0.000078155 39 1 -0.000893424 0.000774712 0.000045956 40 1 0.000092824 -0.000071079 0.000506719 ------------------------------------------------------------------- Cartesian Forces: Max 0.005650231 RMS 0.000878808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004062557 RMS 0.000575546 Search for a local minimum. Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.08D-04 DEPred=-8.58D-04 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 8.77D-01 DXNew= 1.2000D+00 2.6317D+00 Trust test= 5.93D-01 RLast= 8.77D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00217 0.00241 0.00375 0.00432 0.00462 Eigenvalues --- 0.00478 0.00669 0.00957 0.01244 0.01399 Eigenvalues --- 0.01676 0.02129 0.02142 0.02161 0.02176 Eigenvalues --- 0.02187 0.02196 0.02216 0.02305 0.03315 Eigenvalues --- 0.03726 0.04740 0.04854 0.04923 0.05046 Eigenvalues --- 0.05076 0.05141 0.05535 0.05604 0.05707 Eigenvalues --- 0.05718 0.05720 0.05766 0.05968 0.06112 Eigenvalues --- 0.07883 0.07971 0.08960 0.09117 0.10016 Eigenvalues --- 0.10383 0.10972 0.11083 0.11489 0.11688 Eigenvalues --- 0.11996 0.12058 0.12637 0.13819 0.14777 Eigenvalues --- 0.15711 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16017 0.16035 Eigenvalues --- 0.16267 0.17132 0.18755 0.19453 0.20390 Eigenvalues --- 0.21933 0.21990 0.21999 0.22041 0.22141 Eigenvalues --- 0.22155 0.23479 0.25408 0.27070 0.27972 Eigenvalues --- 0.28346 0.28373 0.29511 0.29867 0.30087 Eigenvalues --- 0.30198 0.32852 0.33163 0.33708 0.34003 Eigenvalues --- 0.34142 0.34207 0.34410 0.34421 0.34441 Eigenvalues --- 0.34468 0.34489 0.34532 0.34562 0.34588 Eigenvalues --- 0.34649 0.34692 0.35264 0.35270 0.35358 Eigenvalues --- 0.35624 0.35646 0.35727 0.37358 0.41044 Eigenvalues --- 0.42118 0.42131 0.42409 0.45764 0.46221 Eigenvalues --- 0.46952 0.47185 0.47717 0.76503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.71471886D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68520 0.31480 Iteration 1 RMS(Cart)= 0.07248998 RMS(Int)= 0.00182577 Iteration 2 RMS(Cart)= 0.00303557 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00001480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94686 -0.00014 -0.00203 0.00037 -0.00167 2.94519 R2 2.87931 -0.00009 -0.00040 -0.00014 -0.00054 2.87877 R3 2.06325 0.00072 -0.00026 0.00184 0.00158 2.06483 R4 2.06967 -0.00014 0.00043 -0.00063 -0.00020 2.06947 R5 2.41579 0.00183 -0.00003 0.00147 0.00144 2.41723 R6 2.93768 0.00010 -0.00077 -0.00032 -0.00109 2.93659 R7 3.09495 -0.00217 0.01005 -0.01656 -0.00651 3.08844 R8 2.63436 0.00031 0.00247 -0.00099 0.00149 2.63584 R9 2.64098 -0.00012 -0.00033 0.00007 -0.00025 2.64073 R10 2.63355 -0.00055 -0.00176 0.00029 -0.00147 2.63208 R11 2.04876 0.00004 -0.00040 0.00025 -0.00015 2.04862 R12 2.63080 0.00021 0.00113 -0.00031 0.00082 2.63162 R13 2.05298 -0.00007 -0.00005 -0.00010 -0.00015 2.05283 R14 2.63485 -0.00015 -0.00158 0.00068 -0.00090 2.63394 R15 2.05113 0.00002 -0.00003 0.00008 0.00005 2.05118 R16 2.63012 0.00072 0.00128 0.00033 0.00161 2.63174 R17 2.05262 -0.00002 0.00001 -0.00005 -0.00003 2.05258 R18 2.04782 -0.00027 -0.00038 -0.00016 -0.00053 2.04729 R19 2.64203 0.00010 -0.00093 -0.00111 -0.00203 2.64000 R20 2.88373 -0.00003 0.00052 0.00015 0.00067 2.88440 R21 2.07568 0.00011 0.00017 -0.00009 0.00008 2.07576 R22 2.09341 -0.00038 -0.00022 0.00029 0.00008 2.09348 R23 2.06856 0.00003 -0.00031 0.00032 0.00001 2.06857 R24 2.06704 -0.00012 0.00008 -0.00029 -0.00021 2.06683 R25 2.07280 0.00004 0.00010 -0.00005 0.00006 2.07286 R26 2.87844 -0.00021 -0.00018 -0.00039 -0.00057 2.87787 R27 2.06512 0.00032 0.00016 0.00052 0.00068 2.06580 R28 2.06501 -0.00003 0.00022 -0.00020 0.00002 2.06504 R29 2.88252 -0.00000 0.00001 -0.00006 -0.00005 2.88247 R30 2.73356 -0.00008 0.00012 -0.00017 -0.00005 2.73350 R31 2.72860 -0.00000 -0.00037 0.00023 -0.00014 2.72846 R32 2.06405 -0.00003 -0.00003 -0.00005 -0.00008 2.06397 R33 2.06188 0.00000 0.00002 -0.00001 0.00001 2.06189 R34 2.06257 0.00001 -0.00000 0.00002 0.00002 2.06259 R35 2.68106 0.00007 -0.00012 0.00021 0.00010 2.68116 R36 2.87634 0.00001 -0.00003 0.00005 0.00002 2.87636 R37 2.07013 -0.00003 0.00007 -0.00009 -0.00002 2.07011 R38 2.06445 -0.00003 -0.00000 -0.00006 -0.00006 2.06439 R39 2.67669 -0.00003 -0.00005 0.00003 -0.00003 2.67666 R40 2.06363 0.00000 -0.00003 0.00003 -0.00001 2.06362 R41 2.07842 -0.00002 -0.00002 -0.00003 -0.00004 2.07838 A1 1.93525 -0.00010 -0.00126 0.00084 -0.00043 1.93483 A2 1.91960 -0.00013 0.00112 0.00040 0.00152 1.92112 A3 1.87385 -0.00036 0.00076 -0.00587 -0.00511 1.86874 A4 1.92384 0.00052 -0.00137 0.00624 0.00486 1.92870 A5 1.91816 0.00017 -0.00100 0.00098 -0.00003 1.91813 A6 1.89202 -0.00012 0.00186 -0.00299 -0.00113 1.89089 A7 2.03196 0.00036 -0.00374 -0.00075 -0.00452 2.02744 A8 1.92651 -0.00271 0.00981 -0.01630 -0.00653 1.91998 A9 1.71660 0.00011 -0.00121 0.00744 0.00619 1.72278 A10 2.00606 0.00033 -0.00129 -0.00120 -0.00254 2.00352 A11 1.97037 -0.00004 0.00196 0.00476 0.00676 1.97713 A12 1.77440 0.00221 -0.00585 0.00915 0.00330 1.77770 A13 2.06771 -0.00089 -0.00367 0.00004 -0.00368 2.06403 A14 2.15721 0.00026 0.00560 -0.00303 0.00252 2.15973 A15 2.05820 0.00064 -0.00193 0.00314 0.00120 2.05939 A16 2.11675 -0.00015 0.00091 -0.00129 -0.00034 2.11642 A17 2.03274 0.00088 0.00250 0.00152 0.00404 2.03679 A18 2.13366 -0.00073 -0.00345 -0.00032 -0.00374 2.12992 A19 2.09884 -0.00017 0.00043 -0.00088 -0.00044 2.09839 A20 2.09259 0.00009 -0.00005 0.00034 0.00030 2.09289 A21 2.09175 0.00009 -0.00039 0.00052 0.00014 2.09189 A22 2.07788 0.00040 -0.00075 0.00171 0.00096 2.07884 A23 2.10367 -0.00024 0.00016 -0.00087 -0.00070 2.10297 A24 2.10159 -0.00015 0.00060 -0.00086 -0.00024 2.10135 A25 2.09955 -0.00005 0.00053 -0.00049 0.00005 2.09960 A26 2.09358 -0.00016 -0.00007 -0.00064 -0.00070 2.09287 A27 2.09003 0.00022 -0.00046 0.00113 0.00067 2.09069 A28 2.11513 -0.00066 0.00074 -0.00217 -0.00141 2.11373 A29 2.08228 -0.00111 0.00234 -0.00598 -0.00365 2.07863 A30 2.08530 0.00177 -0.00301 0.00819 0.00516 2.09047 A31 1.94193 0.00406 0.00446 0.00490 0.00936 1.95128 A32 1.91916 -0.00061 -0.00074 -0.00124 -0.00199 1.91717 A33 1.90638 0.00075 0.00484 0.00014 0.00498 1.91136 A34 1.94258 0.00016 0.00273 -0.00330 -0.00057 1.94201 A35 1.92583 -0.00047 -0.00099 0.00078 -0.00019 1.92564 A36 1.90038 0.00013 -0.00210 0.00190 -0.00020 1.90018 A37 1.86904 0.00004 -0.00389 0.00181 -0.00204 1.86699 A38 1.93659 0.00009 -0.00144 0.00224 0.00080 1.93739 A39 1.92712 -0.00017 0.00028 -0.00131 -0.00103 1.92609 A40 1.93649 -0.00014 0.00068 -0.00137 -0.00068 1.93580 A41 1.88250 0.00002 -0.00017 -0.00001 -0.00018 1.88232 A42 1.88801 0.00003 0.00051 -0.00003 0.00047 1.88849 A43 1.89145 0.00016 0.00015 0.00052 0.00067 1.89212 A44 2.02909 0.00041 0.00033 0.00121 0.00154 2.03063 A45 1.88692 -0.00025 0.00043 -0.00200 -0.00157 1.88534 A46 1.89961 -0.00010 -0.00033 0.00023 -0.00010 1.89951 A47 1.89388 -0.00004 -0.00057 0.00031 -0.00025 1.89363 A48 1.88485 -0.00008 -0.00074 0.00117 0.00043 1.88528 A49 1.86286 0.00005 0.00096 -0.00113 -0.00016 1.86269 A50 1.95758 0.00008 0.00007 0.00016 0.00023 1.95781 A51 1.96756 -0.00013 -0.00037 -0.00055 -0.00092 1.96664 A52 1.91640 -0.00000 -0.00016 0.00031 0.00015 1.91655 A53 1.86727 0.00003 0.00019 0.00002 0.00021 1.86748 A54 1.91144 -0.00003 0.00016 0.00003 0.00018 1.91163 A55 1.83905 0.00005 0.00012 0.00003 0.00015 1.83921 A56 1.92393 -0.00001 -0.00001 -0.00006 -0.00006 1.92386 A57 1.91883 -0.00001 0.00003 -0.00006 -0.00004 1.91879 A58 1.91875 0.00001 0.00006 0.00004 0.00009 1.91884 A59 1.90535 0.00001 -0.00006 0.00008 0.00002 1.90537 A60 1.89841 0.00000 -0.00008 0.00009 0.00001 1.89842 A61 1.89821 -0.00001 0.00006 -0.00009 -0.00003 1.89818 A62 1.89207 -0.00002 0.00008 -0.00012 -0.00003 1.89204 A63 1.79030 -0.00002 0.00014 -0.00007 0.00007 1.79037 A64 1.93798 0.00000 -0.00011 0.00009 -0.00002 1.93796 A65 1.89344 -0.00001 0.00013 -0.00022 -0.00009 1.89335 A66 1.94351 0.00002 -0.00008 0.00018 0.00010 1.94362 A67 1.98296 0.00002 0.00006 0.00001 0.00007 1.98303 A68 1.91234 -0.00001 -0.00012 -0.00000 -0.00013 1.91222 A69 1.79655 0.00001 -0.00017 0.00028 0.00011 1.79666 A70 1.98574 -0.00004 0.00010 -0.00023 -0.00013 1.98561 A71 1.94094 0.00003 0.00001 0.00007 0.00009 1.94103 A72 1.89375 0.00001 -0.00008 0.00008 0.00000 1.89375 A73 1.94018 -0.00002 0.00013 -0.00018 -0.00005 1.94013 A74 1.90445 0.00000 0.00001 -0.00002 -0.00002 1.90443 A75 1.89806 -0.00002 -0.00022 0.00021 -0.00000 1.89806 D1 0.77940 0.00067 -0.00932 0.02895 0.01961 0.79901 D2 3.10739 -0.00130 -0.00471 0.00956 0.00487 3.11226 D3 -1.32894 0.00048 -0.00917 0.01859 0.00942 -1.31952 D4 2.91176 0.00117 -0.01113 0.03766 0.02651 2.93827 D5 -1.04344 -0.00080 -0.00652 0.01827 0.01177 -1.03166 D6 0.80342 0.00097 -0.01098 0.02729 0.01632 0.81974 D7 -1.31619 0.00075 -0.00785 0.03092 0.02305 -1.29314 D8 1.01180 -0.00122 -0.00324 0.01154 0.00831 1.02011 D9 2.85865 0.00055 -0.00770 0.02056 0.01286 2.87152 D10 -3.01080 0.00019 -0.00150 0.00506 0.00357 -3.00724 D11 -0.87686 0.00023 -0.00168 0.00474 0.00306 -0.87380 D12 1.14030 0.00009 -0.00049 0.00247 0.00198 1.14228 D13 1.14250 0.00008 -0.00114 -0.00025 -0.00140 1.14110 D14 -3.00675 0.00011 -0.00132 -0.00058 -0.00190 -3.00865 D15 -0.98959 -0.00002 -0.00013 -0.00285 -0.00298 -0.99258 D16 -0.94183 -0.00021 -0.00196 -0.00106 -0.00302 -0.94485 D17 1.19211 -0.00017 -0.00214 -0.00138 -0.00353 1.18859 D18 -3.07392 -0.00031 -0.00095 -0.00366 -0.00461 -3.07853 D19 -2.04105 0.00057 -0.10518 0.01634 -0.08882 -2.12987 D20 1.11317 0.00002 -0.11277 0.00229 -0.11043 1.00273 D21 0.29995 -0.00133 -0.10192 -0.00235 -0.10429 0.19566 D22 -2.82903 -0.00188 -0.10952 -0.01641 -0.12590 -2.95493 D23 2.43417 0.00031 -0.10411 0.00906 -0.09511 2.33906 D24 -0.69480 -0.00024 -0.11171 -0.00499 -0.11672 -0.81153 D25 2.93089 -0.00029 -0.03871 -0.02769 -0.06638 2.86452 D26 0.77745 -0.00076 -0.03447 -0.03345 -0.06793 0.70952 D27 -1.38116 -0.00256 -0.03019 -0.04042 -0.07063 -1.45178 D28 -3.13131 -0.00055 0.00141 -0.01877 -0.01738 3.13449 D29 0.00228 -0.00084 0.01009 -0.03141 -0.02139 -0.01911 D30 -0.00162 -0.00004 0.00852 -0.00557 0.00299 0.00137 D31 3.13198 -0.00033 0.01720 -0.01820 -0.00102 3.13096 D32 3.13509 0.00040 0.00161 0.01365 0.01523 -3.13286 D33 0.02674 0.00030 -0.00119 0.01215 0.01095 0.03769 D34 0.00606 -0.00013 -0.00596 -0.00031 -0.00630 -0.00024 D35 -3.10230 -0.00023 -0.00877 -0.00182 -0.01058 -3.11287 D36 -0.00408 0.00016 -0.00541 0.00689 0.00149 -0.00259 D37 3.13149 0.00007 -0.00074 0.00309 0.00236 3.13385 D38 -3.13721 0.00046 -0.01453 0.02025 0.00567 -3.13153 D39 -0.00164 0.00037 -0.00986 0.01645 0.00655 0.00491 D40 0.00534 -0.00011 -0.00054 -0.00218 -0.00273 0.00261 D41 3.13705 -0.00007 0.00403 -0.00346 0.00057 3.13762 D42 -3.13022 -0.00003 -0.00521 0.00162 -0.00360 -3.13383 D43 0.00148 0.00001 -0.00063 0.00034 -0.00031 0.00118 D44 -0.00096 -0.00005 0.00306 -0.00361 -0.00054 -0.00150 D45 3.13189 -0.00002 0.00485 -0.00340 0.00144 3.13333 D46 -3.13268 -0.00009 -0.00150 -0.00233 -0.00383 -3.13652 D47 0.00016 -0.00006 0.00028 -0.00212 -0.00185 -0.00169 D48 -0.00484 0.00018 0.00026 0.00491 0.00516 0.00032 D49 3.10346 0.00022 0.00315 0.00615 0.00930 3.11276 D50 -3.13770 0.00015 -0.00152 0.00471 0.00319 -3.13451 D51 -0.02941 0.00020 0.00137 0.00596 0.00733 -0.02208 D52 -2.73516 0.00012 -0.01855 0.00728 -0.01127 -2.74642 D53 -0.61943 -0.00037 -0.01714 0.00755 -0.00959 -0.62902 D54 1.44067 0.00026 -0.01719 0.00788 -0.00932 1.43135 D55 -1.03367 0.00016 -0.00020 0.00590 0.00570 -1.02797 D56 1.05264 0.00014 -0.00115 0.00647 0.00532 1.05796 D57 -3.13309 0.00014 -0.00033 0.00536 0.00503 -3.12806 D58 -3.13770 -0.00009 -0.00511 0.00603 0.00092 -3.13679 D59 -1.05139 -0.00011 -0.00606 0.00660 0.00053 -1.05085 D60 1.04607 -0.00010 -0.00524 0.00549 0.00024 1.04631 D61 1.09891 0.00005 0.00136 0.00225 0.00362 1.10253 D62 -3.09796 0.00003 0.00041 0.00282 0.00324 -3.09472 D63 -1.00050 0.00004 0.00123 0.00172 0.00295 -0.99755 D64 -3.07541 -0.00006 0.00123 -0.00283 -0.00160 -3.07701 D65 -0.96632 -0.00006 0.00127 -0.00309 -0.00182 -0.96814 D66 1.07830 -0.00008 0.00109 -0.00319 -0.00210 1.07620 D67 1.07750 0.00001 0.00088 -0.00129 -0.00041 1.07709 D68 -3.09659 0.00002 0.00092 -0.00155 -0.00063 -3.09722 D69 -1.05197 -0.00000 0.00074 -0.00165 -0.00091 -1.05288 D70 -0.93558 0.00002 0.00044 -0.00074 -0.00031 -0.93588 D71 1.17352 0.00003 0.00047 -0.00101 -0.00053 1.17299 D72 -3.06505 0.00001 0.00030 -0.00111 -0.00081 -3.06586 D73 -3.07093 -0.00004 0.00003 -0.00099 -0.00096 -3.07189 D74 -0.96961 -0.00004 -0.00003 -0.00097 -0.00100 -0.97061 D75 1.11959 -0.00005 0.00010 -0.00109 -0.00099 1.11860 D76 1.04621 0.00005 0.00031 -0.00041 -0.00010 1.04611 D77 -3.13566 0.00005 0.00026 -0.00039 -0.00013 -3.13579 D78 -1.04645 0.00004 0.00038 -0.00052 -0.00013 -1.04658 D79 -0.93863 -0.00001 -0.00001 -0.00047 -0.00048 -0.93911 D80 1.16268 -0.00001 -0.00007 -0.00045 -0.00051 1.16217 D81 -3.03130 -0.00002 0.00006 -0.00057 -0.00051 -3.03181 D82 1.85814 -0.00004 0.00215 -0.00219 -0.00003 1.85810 D83 -2.26513 0.00000 0.00214 -0.00233 -0.00019 -2.26532 D84 -0.23175 -0.00000 0.00247 -0.00228 0.00019 -0.23155 D85 -2.29786 0.00013 -0.00212 0.00315 0.00103 -2.29683 D86 1.82859 0.00005 -0.00221 0.00272 0.00051 1.82910 D87 -0.17443 -0.00000 -0.00258 0.00268 0.00010 -0.17433 D88 0.51182 -0.00000 -0.00145 0.00105 -0.00040 0.51142 D89 -1.56598 -0.00002 -0.00139 0.00084 -0.00055 -1.56653 D90 2.61473 0.00001 -0.00125 0.00093 -0.00032 2.61441 D91 -0.60117 -0.00000 -0.00017 0.00059 0.00042 -0.60076 D92 -2.64659 -0.00000 -0.00002 0.00043 0.00041 -2.64618 D93 1.47767 -0.00000 -0.00011 0.00057 0.00046 1.47813 D94 1.47274 -0.00000 -0.00025 0.00073 0.00048 1.47322 D95 -0.57268 0.00000 -0.00010 0.00057 0.00047 -0.57221 D96 -2.73160 -0.00000 -0.00019 0.00072 0.00053 -2.73107 D97 -2.64109 0.00001 -0.00043 0.00088 0.00045 -2.64064 D98 1.59667 0.00001 -0.00028 0.00072 0.00044 1.59711 D99 -0.56225 0.00001 -0.00037 0.00087 0.00050 -0.56175 D100 0.47754 0.00001 0.00169 -0.00200 -0.00032 0.47723 D101 2.58707 -0.00003 0.00167 -0.00208 -0.00041 2.58667 D102 -1.60183 -0.00003 0.00171 -0.00217 -0.00046 -1.60229 Item Value Threshold Converged? Maximum Force 0.004063 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.343050 0.001800 NO RMS Displacement 0.072518 0.001200 NO Predicted change in Energy=-4.123034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093135 -0.137305 0.006553 2 6 0 0.070122 -0.292261 1.557189 3 8 0 1.208207 -0.409155 2.129294 4 6 0 -0.867851 0.776215 2.184411 5 6 0 -0.330767 1.657257 3.122948 6 6 0 -1.112755 2.644346 3.718046 7 6 0 -2.457743 2.771765 3.380281 8 6 0 -3.007422 1.897859 2.443859 9 6 0 -2.218881 0.912792 1.854510 10 1 0 -2.661158 0.220980 1.147763 11 1 0 -4.056926 1.980577 2.176487 12 1 0 -3.071978 3.537106 3.844121 13 1 0 -0.673614 3.314303 4.451795 14 1 0 0.716415 1.526023 3.370780 15 8 0 -0.844965 -1.642674 1.657359 16 6 0 -0.754189 -2.238600 2.917642 17 6 0 -1.125871 -3.715809 2.820317 18 1 0 -2.141757 -3.840029 2.432010 19 1 0 -0.442312 -4.236335 2.143544 20 1 0 -1.073667 -4.198329 3.804015 21 1 0 0.268160 -2.126916 3.303527 22 1 0 -1.429783 -1.746247 3.644578 23 6 0 1.039712 -1.149687 -0.625715 24 6 0 1.298282 -0.992767 -2.118280 25 6 0 2.184285 -2.105490 -2.669183 26 1 0 2.407038 -1.924119 -3.722936 27 1 0 3.118869 -2.149321 -2.107804 28 1 0 1.674821 -3.066473 -2.578233 29 8 0 0.080392 -0.996412 -2.898738 30 6 0 -0.173614 0.328276 -3.338858 31 6 0 1.225995 0.917647 -3.441471 32 8 0 1.914531 0.287224 -2.376225 33 1 0 1.261140 1.997929 -3.285698 34 1 0 1.688597 0.678187 -4.410121 35 1 0 -0.784067 0.874139 -2.611258 36 1 0 -0.699637 0.280597 -4.295116 37 1 0 1.996495 -1.092309 -0.100065 38 1 0 0.646688 -2.154871 -0.454593 39 1 0 -0.915752 -0.252691 -0.396864 40 1 0 0.436522 0.879821 -0.209828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558529 0.000000 3 O 2.413156 1.279143 0.000000 4 C 2.549722 1.553976 2.391267 0.000000 5 C 3.621059 2.532377 2.761494 1.394828 0.000000 6 C 4.792383 3.833035 4.151489 2.429388 1.392835 7 C 5.133392 4.370586 5.012226 2.817815 2.415031 8 C 4.437997 3.879960 4.815890 2.429643 2.771919 9 C 3.140553 2.603860 3.683474 1.397416 2.393353 10 H 3.002809 2.809081 4.041344 2.144499 3.375644 11 H 5.139751 4.752036 5.782272 3.408922 3.858054 12 H 6.184349 5.455905 6.069068 3.903246 3.401199 13 H 5.679937 4.683928 4.774871 3.408907 2.151552 14 H 3.804361 2.648200 2.351182 2.116502 1.084082 15 O 2.423083 1.634330 2.441272 2.475749 3.647177 16 C 3.688880 2.513674 2.796312 3.104780 3.924174 17 C 4.712636 3.840127 4.106019 4.544143 5.440002 18 H 4.958603 4.271344 4.804663 4.795190 5.828999 19 H 4.653545 4.020214 4.167940 5.030747 5.975459 20 H 5.681026 4.649070 4.729638 5.235606 5.941687 21 H 3.854766 2.540645 2.283246 3.312267 3.835530 22 H 4.259484 2.953131 3.323084 2.968278 3.614384 23 C 1.523380 2.537785 2.857771 3.904447 4.879511 24 C 2.588264 3.938040 4.288427 5.131723 6.094827 25 C 3.925076 5.061591 5.182245 6.416941 7.350683 26 H 4.738770 6.000322 6.162866 7.274164 8.196827 27 H 4.204019 5.116219 4.963044 6.547962 7.331493 28 H 4.214602 5.231924 5.425853 6.626780 7.670690 29 O 3.029677 4.511233 5.186323 5.466240 6.593309 30 C 3.388170 4.941230 5.688051 5.584722 6.598927 31 C 3.779572 5.271292 5.726617 6.004560 6.786909 32 O 3.029082 4.382852 4.613408 5.364714 6.095840 33 H 4.094187 5.487900 5.926128 5.995605 6.612184 34 H 4.766291 6.258596 6.646581 7.073393 7.860251 35 H 2.940312 4.412038 5.299890 4.797400 5.805160 36 H 4.394028 5.930444 6.737112 6.500631 7.553737 37 H 2.132177 2.664110 2.461329 4.112747 4.833640 38 H 2.142346 2.801609 3.168486 4.224859 5.318510 39 H 1.092663 2.189026 3.304112 2.779195 4.047122 40 H 1.095116 2.151830 2.780008 2.728461 3.507212 6 7 8 9 10 6 C 0.000000 7 C 1.392593 0.000000 8 C 2.402199 1.393823 0.000000 9 C 2.773907 2.416777 1.392655 0.000000 10 H 3.857021 3.395883 2.147485 1.083377 0.000000 11 H 3.388973 2.152320 1.086180 2.149940 2.470349 12 H 2.156727 1.085439 2.156856 3.401962 4.293694 13 H 1.086312 2.150723 3.388920 3.860180 4.943238 14 H 2.171889 3.409875 3.855439 3.360222 4.248876 15 O 4.764104 5.005676 4.222580 2.908079 2.651689 16 C 4.961086 5.312239 4.734113 3.634122 3.580298 17 C 6.423212 6.646507 5.932557 4.852979 4.544541 18 H 6.690280 6.686918 5.802833 4.788399 4.290788 19 H 7.090297 7.396279 6.655698 5.454654 5.077648 20 H 6.843326 7.118808 6.538574 5.588886 5.395006 21 H 4.984344 5.606560 5.259970 4.186269 4.329069 22 H 4.402636 4.641011 4.148516 3.301137 3.408864 23 C 6.155977 6.607419 5.923607 4.585168 4.326707 24 C 7.287277 7.649419 6.907093 5.637788 5.274219 25 C 8.615574 9.051633 8.314075 6.997264 6.592409 26 H 9.414247 9.806790 9.052805 7.781716 7.349271 27 H 8.650226 9.243093 8.638793 7.319019 7.044555 28 H 8.945790 9.309511 8.472863 7.116507 6.594779 29 O 7.645950 7.750314 6.815772 5.614720 5.037093 30 C 7.486392 7.505646 6.628264 5.612117 5.131195 31 C 7.727220 7.971448 7.315720 6.317801 6.054451 32 O 7.201432 7.643761 7.074814 5.947735 5.775795 33 H 7.423319 7.672300 7.145521 6.301572 6.180416 34 H 8.819323 9.070037 8.397455 7.387085 7.072445 35 H 6.580408 6.503900 5.616541 4.690765 4.252097 36 H 8.364732 8.258849 7.304465 6.365978 5.785849 37 H 6.181261 6.847197 6.360176 5.060651 4.997553 38 H 6.598412 6.972481 6.178849 4.791033 4.376535 39 H 5.036281 5.078573 4.131545 2.850471 2.378378 40 H 4.576243 4.984487 4.465335 3.363591 3.445685 11 12 13 14 15 11 H 0.000000 12 H 2.484735 0.000000 13 H 4.289831 2.484162 0.000000 14 H 4.941431 4.315139 2.509725 0.000000 15 O 4.869716 6.047449 5.692965 3.926113 0.000000 16 C 5.409143 6.292001 5.761496 4.066989 1.397026 17 C 6.438510 7.578936 7.231094 5.583353 2.393589 18 H 6.132913 7.568453 7.577561 6.151825 2.666481 19 H 7.191419 8.380542 7.898965 6.004459 2.669378 20 H 7.051777 7.989481 7.551112 6.013343 3.345416 21 H 6.070262 6.597719 5.640241 3.680954 2.045338 22 H 4.790239 5.536284 5.180015 3.922867 2.074073 23 C 6.605044 7.671470 6.974510 4.820365 3.001244 24 C 7.480912 8.670015 8.099698 6.067344 4.389913 25 C 8.895458 10.094074 9.394151 7.198867 5.301841 26 H 9.582937 10.821505 10.186153 8.067373 6.293037 27 H 9.322190 10.299876 9.341437 7.021027 5.490457 28 H 8.996277 10.362721 9.780119 7.576300 5.129986 29 O 7.192897 8.715295 8.554597 6.787788 4.693821 30 C 6.944728 8.384050 8.358267 6.873572 5.412720 31 C 7.784634 8.855168 8.464994 6.858320 6.069776 32 O 7.697592 8.609280 7.904654 5.999847 5.254438 33 H 7.623489 8.484061 8.083620 6.695380 6.490260 34 H 8.836892 9.948317 9.542678 7.887102 6.972779 35 H 5.904093 7.348323 7.473508 6.201708 4.955719 36 H 7.486185 9.081852 9.258105 7.894444 6.257160 37 H 7.160252 7.916912 6.875110 4.532221 3.386050 38 H 6.793268 8.044005 7.465099 5.309173 2.635851 39 H 4.634285 6.082584 6.024249 4.474700 2.481309 40 H 5.205500 5.983748 5.374926 3.649201 3.389922 16 17 18 19 20 16 C 0.000000 17 C 1.526358 0.000000 18 H 2.173881 1.094640 0.000000 19 H 2.165050 1.093720 1.768723 0.000000 20 H 2.174457 1.096910 1.775272 1.776856 0.000000 21 H 1.098443 2.168270 3.082530 2.509976 2.518281 22 H 1.107824 2.156605 2.522132 3.070625 2.482931 23 C 4.118154 4.811431 5.168110 4.403701 5.777810 24 C 5.579001 6.138503 6.375414 5.631478 7.139702 25 C 6.313870 6.609453 6.909807 5.882333 7.542978 26 H 7.361355 7.648906 7.889589 6.919590 8.598973 27 H 6.345365 6.690148 7.151404 5.925503 7.531626 28 H 6.065485 6.116360 6.345643 5.305281 7.040481 29 O 6.005817 6.446533 6.437467 6.016222 7.517381 30 C 6.787468 7.429459 7.385883 7.138950 8.504169 31 C 7.370301 8.136964 8.274963 7.780692 9.162899 32 O 6.444135 7.229963 7.523749 6.815101 8.200297 33 H 7.777606 8.696438 8.851759 8.440643 9.700977 34 H 8.256571 8.916707 9.049897 8.464267 9.943970 35 H 6.344980 7.119443 7.035713 6.988697 8.183491 36 H 7.640236 8.172046 8.019569 7.869259 9.262645 37 H 4.241085 5.016030 5.575526 4.567982 5.857909 38 H 3.652593 4.037763 4.352891 3.502674 5.027035 39 H 3.867284 4.731553 4.730181 4.748393 5.765447 40 H 4.574211 5.722120 5.991978 5.699627 6.646744 21 22 23 24 25 21 H 0.000000 22 H 1.773199 0.000000 23 C 4.121796 4.968872 0.000000 24 C 5.634131 6.420328 1.522903 0.000000 25 C 6.272579 7.283826 2.529697 1.525335 0.000000 26 H 7.347592 8.308616 3.473055 2.161407 1.092205 27 H 6.116334 7.344562 2.742033 2.156910 1.091106 28 H 6.120176 7.078484 2.808872 2.157219 1.091473 29 O 6.307249 6.757061 2.471928 1.446508 2.389377 30 C 7.095380 7.392563 3.319290 2.324101 3.454182 31 C 7.462024 8.022567 3.498150 2.325025 3.264063 32 O 6.387346 7.181191 2.427819 1.443841 2.425628 33 H 7.836979 8.323980 4.126988 3.210686 4.250922 34 H 8.329862 8.971084 4.252518 2.863035 3.320457 35 H 6.715519 6.813139 3.371117 2.839814 4.206265 36 H 8.029453 8.226783 4.305294 3.217413 4.080941 37 H 3.954996 5.117554 1.093175 2.137897 2.768062 38 H 3.777238 4.613232 1.092770 2.131412 2.696489 39 H 4.313613 4.339147 2.163519 2.900505 4.266910 40 H 4.627361 5.023521 2.157708 2.809165 4.244430 26 27 28 29 30 26 H 0.000000 27 H 1.779346 0.000000 28 H 1.775236 1.774189 0.000000 29 O 2.636898 3.344715 2.632505 0.000000 30 C 3.446820 4.300514 3.939490 1.418810 0.000000 31 C 3.090262 3.842906 4.101199 2.295776 1.522102 32 O 2.635571 2.731159 3.368316 2.298871 2.299717 33 H 4.109346 4.694494 5.130283 3.241910 2.202064 34 H 2.785746 3.916777 4.168751 2.770358 2.176665 35 H 4.387395 4.962629 4.644959 2.080599 1.095455 36 H 3.852219 5.026910 4.448440 2.046721 1.092429 37 H 3.739740 2.531405 3.184669 3.393114 4.149363 38 H 3.719429 2.974023 2.529412 2.763434 3.893315 39 H 4.989726 4.775215 4.403045 2.793706 3.089275 40 H 4.907846 4.469116 4.766127 3.298078 3.235321 31 32 33 34 35 31 C 0.000000 32 O 1.416427 0.000000 33 H 1.092021 2.044645 0.000000 34 H 1.099829 2.083419 1.785711 0.000000 35 H 2.175200 2.771668 2.429124 3.064045 0.000000 36 H 2.200591 3.242848 2.795138 2.423832 1.787400 37 H 3.974743 2.662843 4.498730 4.669694 4.231375 38 H 4.324049 3.356177 5.063443 4.975741 3.984115 39 H 3.902102 3.495694 4.260224 4.873951 2.488097 40 H 3.326893 2.688672 3.375076 4.387575 2.693834 36 37 38 39 40 36 H 0.000000 37 H 5.172277 0.000000 38 H 4.742754 1.754054 0.000000 39 H 3.940491 3.045361 2.462283 0.000000 40 H 4.282465 2.516914 3.051792 1.773756 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488225 -0.142212 -0.068683 2 6 0 -0.857189 0.462797 -0.571514 3 8 0 -0.865521 0.897365 -1.774547 4 6 0 -2.033928 -0.486935 -0.213555 5 6 0 -2.833573 -0.967555 -1.250434 6 6 0 -3.899486 -1.828862 -1.001497 7 6 0 -4.186185 -2.231559 0.300407 8 6 0 -3.395191 -1.758755 1.346126 9 6 0 -2.332085 -0.896761 1.088719 10 1 0 -1.739388 -0.513148 1.910459 11 1 0 -3.611876 -2.058327 2.367444 12 1 0 -5.018070 -2.899721 0.499669 13 1 0 -4.512546 -2.184205 -1.824882 14 1 0 -2.589957 -0.628265 -2.250818 15 8 0 -1.028890 1.645182 0.543618 16 6 0 -1.974056 2.595850 0.150462 17 6 0 -1.718403 3.912678 0.878729 18 1 0 -1.768990 3.777206 1.963775 19 1 0 -0.723333 4.295449 0.634712 20 1 0 -2.460058 4.668614 0.592860 21 1 0 -1.915904 2.743322 -0.936483 22 1 0 -3.003967 2.255715 0.375993 23 6 0 1.660697 0.754169 -0.446175 24 6 0 3.051961 0.196418 -0.176855 25 6 0 4.149445 1.203667 -0.504918 26 1 0 5.132869 0.748619 -0.368094 27 1 0 4.050280 1.538499 -1.538633 28 1 0 4.068598 2.070081 0.153948 29 8 0 3.237701 -0.197052 1.202662 30 6 0 3.231051 -1.614292 1.269071 31 6 0 3.772363 -2.012726 -0.096588 32 8 0 3.254674 -1.006764 -0.948823 33 1 0 3.412630 -2.982508 -0.446767 34 1 0 4.872165 -2.012328 -0.104312 35 1 0 2.215814 -1.995998 1.422744 36 1 0 3.868348 -1.925014 2.100158 37 1 0 1.580116 0.985716 -1.511503 38 1 0 1.566945 1.701957 0.089600 39 1 0 0.451950 -0.289586 1.013387 40 1 0 0.598779 -1.121467 -0.546301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5258785 0.2198682 0.1813417 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1495.7448930213 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.24D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 6.91D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999919 -0.011677 -0.003525 0.003697 Ang= -1.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.423782001 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345444 0.000033251 -0.000654580 2 6 -0.003549984 -0.003862014 -0.000012068 3 8 0.001742086 0.000207352 0.000508853 4 6 0.000091144 0.001472475 0.000333820 5 6 0.000033681 -0.000214418 -0.000367185 6 6 -0.000198659 0.000056892 0.000147980 7 6 0.000210561 -0.000142059 -0.000009041 8 6 0.000044954 0.000020725 -0.000243453 9 6 -0.000442253 0.000037879 -0.000162555 10 1 0.000254306 -0.000297256 0.000127115 11 1 -0.000050635 0.000019699 0.000158989 12 1 -0.000040728 0.000036458 -0.000056913 13 1 -0.000000965 0.000103933 -0.000106735 14 1 -0.000040752 -0.000257656 0.000085887 15 8 0.001697949 0.003030739 0.000358108 16 6 -0.000195999 -0.000351059 0.000093099 17 6 0.000124623 -0.000004623 -0.000184537 18 1 0.000047990 0.000047525 -0.000002487 19 1 0.000008529 0.000010141 0.000001246 20 1 -0.000016424 0.000073016 0.000029874 21 1 -0.000004999 -0.000170468 0.000066193 22 1 0.000154156 -0.000158830 -0.000102320 23 6 -0.000372957 0.000124958 -0.000402983 24 6 0.000088452 -0.000091046 0.000140745 25 6 0.000019863 0.000024448 -0.000024340 26 1 -0.000003851 -0.000000483 0.000003584 27 1 -0.000000925 0.000005974 -0.000000733 28 1 0.000003855 -0.000005919 0.000012394 29 8 -0.000004715 -0.000082955 0.000001764 30 6 -0.000027764 0.000105651 0.000024698 31 6 -0.000012008 -0.000018694 0.000038609 32 8 0.000046342 -0.000070216 -0.000099405 33 1 -0.000024541 0.000002552 0.000016694 34 1 0.000013849 0.000012600 0.000006235 35 1 0.000014572 -0.000007268 -0.000008446 36 1 0.000004231 -0.000015649 0.000002796 37 1 0.000051178 0.000132849 0.000169474 38 1 0.000030159 -0.000014784 -0.000025145 39 1 -0.000065362 0.000286981 -0.000173394 40 1 0.000025597 -0.000080699 0.000308162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862014 RMS 0.000630967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003046181 RMS 0.000310204 Search for a local minimum. Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.45D-04 DEPred=-4.12D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.0182D+00 8.9233D-01 Trust test= 1.08D+00 RLast= 2.97D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00240 0.00295 0.00375 0.00432 0.00462 Eigenvalues --- 0.00478 0.00618 0.00957 0.01241 0.01405 Eigenvalues --- 0.01657 0.02100 0.02146 0.02149 0.02169 Eigenvalues --- 0.02183 0.02187 0.02209 0.02249 0.03304 Eigenvalues --- 0.03659 0.04740 0.04850 0.04908 0.05046 Eigenvalues --- 0.05074 0.05144 0.05161 0.05538 0.05612 Eigenvalues --- 0.05707 0.05721 0.05766 0.05963 0.06112 Eigenvalues --- 0.07887 0.07920 0.08972 0.09115 0.09878 Eigenvalues --- 0.10383 0.10973 0.11084 0.11289 0.11538 Eigenvalues --- 0.11993 0.12023 0.12644 0.13788 0.14718 Eigenvalues --- 0.14817 0.15978 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16031 Eigenvalues --- 0.16226 0.16895 0.18594 0.19451 0.20635 Eigenvalues --- 0.21808 0.21990 0.22005 0.22032 0.22062 Eigenvalues --- 0.22155 0.23438 0.25743 0.26489 0.27920 Eigenvalues --- 0.28366 0.28394 0.29487 0.29867 0.30090 Eigenvalues --- 0.30198 0.32832 0.33162 0.33708 0.34004 Eigenvalues --- 0.34142 0.34206 0.34408 0.34426 0.34441 Eigenvalues --- 0.34469 0.34487 0.34532 0.34562 0.34588 Eigenvalues --- 0.34649 0.34692 0.35264 0.35270 0.35358 Eigenvalues --- 0.35624 0.35647 0.35727 0.37360 0.41043 Eigenvalues --- 0.42121 0.42139 0.42417 0.45888 0.46225 Eigenvalues --- 0.46963 0.47180 0.47718 0.76132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.70986769D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59498 -0.16333 -0.43165 Iteration 1 RMS(Cart)= 0.08045436 RMS(Int)= 0.00217724 Iteration 2 RMS(Cart)= 0.00377679 RMS(Int)= 0.00004235 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00004222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94519 0.00070 0.00180 0.00330 0.00510 2.95029 R2 2.87877 -0.00012 0.00023 -0.00107 -0.00084 2.87793 R3 2.06483 0.00009 0.00130 -0.00043 0.00087 2.06570 R4 2.06947 -0.00013 -0.00071 0.00001 -0.00070 2.06877 R5 2.41723 0.00176 0.00090 0.00384 0.00474 2.42197 R6 2.93659 0.00062 0.00040 0.00501 0.00541 2.94200 R7 3.08844 -0.00305 -0.01766 -0.02198 -0.03964 3.04880 R8 2.63584 -0.00050 -0.00250 0.00054 -0.00196 2.63388 R9 2.64073 0.00006 0.00030 0.00055 0.00086 2.64159 R10 2.63208 0.00016 0.00154 -0.00040 0.00114 2.63321 R11 2.04862 0.00001 0.00046 -0.00025 0.00022 2.04883 R12 2.63162 -0.00002 -0.00107 0.00046 -0.00061 2.63101 R13 2.05283 -0.00001 -0.00002 -0.00004 -0.00006 2.05277 R14 2.63394 0.00002 0.00162 -0.00097 0.00065 2.63460 R15 2.05118 0.00002 0.00007 0.00011 0.00018 2.05136 R16 2.63174 -0.00012 -0.00079 0.00026 -0.00054 2.63120 R17 2.05258 0.00001 -0.00004 0.00011 0.00007 2.05266 R18 2.04729 0.00000 0.00020 -0.00055 -0.00035 2.04694 R19 2.64000 0.00015 0.00006 0.00165 0.00172 2.64171 R20 2.88440 -0.00015 -0.00031 -0.00057 -0.00088 2.88352 R21 2.07576 0.00000 -0.00018 -0.00086 -0.00105 2.07471 R22 2.09348 -0.00023 0.00034 -0.00085 -0.00051 2.09298 R23 2.06857 -0.00005 0.00044 -0.00052 -0.00008 2.06849 R24 2.06683 -0.00000 -0.00024 0.00010 -0.00013 2.06670 R25 2.07286 -0.00001 -0.00011 0.00008 -0.00002 2.07283 R26 2.87787 -0.00011 -0.00009 -0.00050 -0.00060 2.87727 R27 2.06580 0.00013 0.00018 0.00084 0.00102 2.06682 R28 2.06504 -0.00000 -0.00029 0.00030 0.00001 2.06505 R29 2.88247 -0.00000 -0.00004 0.00000 -0.00004 2.88243 R30 2.73350 0.00001 -0.00019 -0.00012 -0.00031 2.73319 R31 2.72846 -0.00003 0.00042 -0.00046 -0.00004 2.72842 R32 2.06397 -0.00000 -0.00000 -0.00005 -0.00005 2.06392 R33 2.06189 -0.00000 -0.00002 0.00002 0.00000 2.06189 R34 2.06259 0.00000 0.00002 0.00003 0.00005 2.06263 R35 2.68116 0.00006 0.00022 0.00014 0.00036 2.68152 R36 2.87636 -0.00001 0.00006 -0.00007 -0.00001 2.87635 R37 2.07011 -0.00002 -0.00011 -0.00008 -0.00018 2.06993 R38 2.06439 -0.00000 -0.00003 -0.00001 -0.00004 2.06435 R39 2.67666 -0.00004 0.00006 -0.00009 -0.00003 2.67663 R40 2.06362 0.00000 0.00004 -0.00002 0.00003 2.06365 R41 2.07838 -0.00000 -0.00000 -0.00001 -0.00001 2.07836 A1 1.93483 0.00015 0.00147 0.00020 0.00165 1.93648 A2 1.92112 0.00013 -0.00063 0.00304 0.00237 1.92349 A3 1.86874 -0.00032 -0.00408 -0.00372 -0.00780 1.86094 A4 1.92870 -0.00005 0.00477 0.00045 0.00520 1.93390 A5 1.91813 0.00009 0.00135 -0.00163 -0.00028 1.91785 A6 1.89089 -0.00001 -0.00322 0.00156 -0.00168 1.88921 A7 2.02744 -0.00020 0.00244 -0.00928 -0.00707 2.02037 A8 1.91998 -0.00083 -0.01734 0.00269 -0.01481 1.90517 A9 1.72278 0.00030 0.00534 0.00106 0.00663 1.72941 A10 2.00352 0.00044 0.00026 0.00052 0.00044 2.00396 A11 1.97713 -0.00001 0.00133 0.00492 0.00617 1.98330 A12 1.77770 0.00035 0.00998 0.00176 0.01187 1.78957 A13 2.06403 0.00033 0.00284 -0.00065 0.00217 2.06620 A14 2.15973 -0.00065 -0.00618 0.00116 -0.00505 2.15468 A15 2.05939 0.00032 0.00336 -0.00055 0.00279 2.06218 A16 2.11642 -0.00017 -0.00144 0.00001 -0.00150 2.11492 A17 2.03679 -0.00006 -0.00102 0.00151 0.00042 2.03721 A18 2.12992 0.00023 0.00250 -0.00142 0.00102 2.13093 A19 2.09839 -0.00005 -0.00085 0.00015 -0.00071 2.09768 A20 2.09289 0.00007 0.00025 0.00055 0.00078 2.09367 A21 2.09189 -0.00001 0.00062 -0.00065 -0.00005 2.09184 A22 2.07884 0.00015 0.00160 0.00019 0.00178 2.08062 A23 2.10297 -0.00002 -0.00063 0.00027 -0.00036 2.10261 A24 2.10135 -0.00013 -0.00097 -0.00045 -0.00142 2.09993 A25 2.09960 -0.00015 -0.00070 -0.00021 -0.00092 2.09868 A26 2.09287 -0.00005 -0.00033 -0.00106 -0.00138 2.09149 A27 2.09069 0.00020 0.00102 0.00126 0.00228 2.09298 A28 2.11373 -0.00009 -0.00185 0.00040 -0.00147 2.11226 A29 2.07863 -0.00031 -0.00538 -0.00110 -0.00649 2.07214 A30 2.09047 0.00040 0.00720 0.00061 0.00781 2.09828 A31 1.95128 0.00155 -0.00054 0.00551 0.00497 1.95626 A32 1.91717 -0.00036 -0.00016 -0.00110 -0.00126 1.91591 A33 1.91136 0.00025 -0.00368 0.00340 -0.00028 1.91109 A34 1.94201 0.00014 -0.00408 0.00359 -0.00049 1.94152 A35 1.92564 -0.00014 0.00124 -0.00133 -0.00010 1.92553 A36 1.90018 0.00011 0.00276 -0.00172 0.00103 1.90121 A37 1.86699 0.00000 0.00411 -0.00291 0.00117 1.86816 A38 1.93739 -0.00005 0.00245 -0.00161 0.00084 1.93823 A39 1.92609 0.00001 -0.00100 0.00033 -0.00067 1.92542 A40 1.93580 -0.00009 -0.00134 0.00053 -0.00081 1.93499 A41 1.88232 0.00002 0.00012 0.00020 0.00032 1.88264 A42 1.88849 0.00006 -0.00041 0.00029 -0.00013 1.88836 A43 1.89212 0.00005 0.00020 0.00029 0.00048 1.89260 A44 2.03063 0.00026 0.00046 0.00211 0.00257 2.03320 A45 1.88534 -0.00023 -0.00152 -0.00233 -0.00385 1.88149 A46 1.89951 -0.00001 0.00039 0.00042 0.00081 1.90031 A47 1.89363 0.00003 0.00063 -0.00062 0.00001 1.89364 A48 1.88528 -0.00012 0.00127 -0.00138 -0.00011 1.88516 A49 1.86269 0.00005 -0.00142 0.00187 0.00045 1.86314 A50 1.95781 0.00006 0.00004 0.00075 0.00079 1.95861 A51 1.96664 -0.00007 -0.00004 -0.00118 -0.00122 1.96542 A52 1.91655 0.00000 0.00031 -0.00015 0.00016 1.91671 A53 1.86748 0.00002 -0.00014 0.00053 0.00039 1.86787 A54 1.91163 -0.00004 -0.00011 -0.00026 -0.00036 1.91126 A55 1.83921 0.00002 -0.00008 0.00029 0.00021 1.83941 A56 1.92386 -0.00000 -0.00003 -0.00004 -0.00007 1.92380 A57 1.91879 -0.00001 -0.00006 -0.00003 -0.00008 1.91871 A58 1.91884 0.00000 -0.00002 0.00007 0.00005 1.91889 A59 1.90537 0.00000 0.00009 -0.00008 0.00001 1.90539 A60 1.89842 0.00000 0.00012 0.00002 0.00014 1.89856 A61 1.89818 -0.00000 -0.00010 0.00005 -0.00005 1.89813 A62 1.89204 -0.00004 -0.00014 -0.00045 -0.00060 1.89145 A63 1.79037 -0.00000 -0.00015 -0.00000 -0.00016 1.79021 A64 1.93796 0.00000 0.00013 -0.00008 0.00006 1.93802 A65 1.89335 -0.00001 -0.00023 -0.00009 -0.00032 1.89303 A66 1.94362 0.00000 0.00017 0.00007 0.00024 1.94386 A67 1.98303 0.00000 -0.00004 -0.00003 -0.00007 1.98296 A68 1.91222 0.00000 0.00009 0.00012 0.00021 1.91242 A69 1.79666 0.00001 0.00030 0.00021 0.00050 1.79716 A70 1.98561 -0.00002 -0.00021 -0.00019 -0.00040 1.98521 A71 1.94103 0.00002 0.00003 0.00008 0.00012 1.94115 A72 1.89375 0.00000 0.00011 -0.00012 -0.00001 1.89375 A73 1.94013 -0.00001 -0.00020 -0.00005 -0.00025 1.93988 A74 1.90443 0.00001 -0.00002 0.00007 0.00005 1.90448 A75 1.89806 0.00001 0.00030 0.00021 0.00049 1.89855 D1 0.79901 0.00017 0.02445 -0.00276 0.02164 0.82065 D2 3.11226 -0.00021 0.00936 -0.00808 0.00137 3.11363 D3 -1.31952 0.00008 0.01818 -0.00498 0.01316 -1.30636 D4 2.93827 0.00030 0.03104 0.00004 0.03102 2.96929 D5 -1.03166 -0.00008 0.01595 -0.00528 0.01074 -1.02092 D6 0.81974 0.00021 0.02477 -0.00219 0.02253 0.84227 D7 -1.29314 0.00017 0.02447 0.00140 0.02583 -1.26731 D8 1.02011 -0.00021 0.00938 -0.00392 0.00555 1.02566 D9 2.87152 0.00008 0.01821 -0.00083 0.01734 2.88886 D10 -3.00724 0.00015 0.00418 0.00363 0.00783 -2.99941 D11 -0.87380 0.00019 0.00412 0.00244 0.00658 -0.86722 D12 1.14228 0.00013 0.00185 0.00362 0.00548 1.14776 D13 1.14110 -0.00008 0.00074 -0.00067 0.00006 1.14116 D14 -3.00865 -0.00004 0.00068 -0.00186 -0.00119 -3.00984 D15 -0.99258 -0.00010 -0.00159 -0.00069 -0.00229 -0.99486 D16 -0.94485 -0.00009 0.00089 -0.00185 -0.00096 -0.94581 D17 1.18859 -0.00005 0.00083 -0.00304 -0.00221 1.18638 D18 -3.07853 -0.00011 -0.00144 -0.00186 -0.00331 -3.08183 D19 -2.12987 0.00042 0.09137 0.02985 0.12110 -2.00877 D20 1.00273 0.00038 0.08893 0.02428 0.11309 1.11582 D21 0.19566 -0.00027 0.07770 0.01957 0.09727 0.29293 D22 -2.95493 -0.00031 0.07526 0.01399 0.08927 -2.86566 D23 2.33906 0.00019 0.08618 0.02711 0.11339 2.45246 D24 -0.81153 0.00015 0.08373 0.02153 0.10539 -0.70614 D25 2.86452 -0.00017 0.01359 -0.06824 -0.05468 2.80983 D26 0.70952 -0.00012 0.00684 -0.06020 -0.05333 0.65619 D27 -1.45178 -0.00087 -0.00062 -0.06465 -0.06527 -1.51705 D28 3.13449 -0.00016 -0.01228 -0.00367 -0.01598 3.11851 D29 -0.01911 -0.00015 -0.02657 0.00612 -0.02043 -0.03953 D30 0.00137 -0.00012 -0.00991 0.00157 -0.00836 -0.00699 D31 3.13096 -0.00011 -0.02420 0.01136 -0.01281 3.11815 D32 -3.13286 0.00013 0.00685 0.00541 0.01228 -3.12058 D33 0.03769 0.00018 0.00815 0.00939 0.01752 0.05522 D34 -0.00024 0.00009 0.00442 -0.00015 0.00429 0.00405 D35 -3.11287 0.00014 0.00573 0.00383 0.00953 -3.10334 D36 -0.00259 0.00005 0.00830 -0.00299 0.00529 0.00270 D37 3.13385 0.00010 0.00242 0.00685 0.00925 -3.14009 D38 -3.13153 0.00005 0.02329 -0.01333 0.00999 -3.12155 D39 0.00491 0.00010 0.01741 -0.00349 0.01394 0.01885 D40 0.00261 0.00004 -0.00088 0.00291 0.00203 0.00464 D41 3.13762 0.00001 -0.00519 0.00606 0.00087 3.13849 D42 -3.13383 -0.00001 0.00499 -0.00692 -0.00193 -3.13576 D43 0.00118 -0.00004 0.00069 -0.00377 -0.00309 -0.00191 D44 -0.00150 -0.00006 -0.00452 -0.00151 -0.00604 -0.00754 D45 3.13333 -0.00010 -0.00579 -0.00291 -0.00870 3.12463 D46 -3.13652 -0.00004 -0.00022 -0.00466 -0.00489 -3.14140 D47 -0.00169 -0.00008 -0.00148 -0.00606 -0.00755 -0.00923 D48 0.00032 -0.00001 0.00271 0.00014 0.00286 0.00319 D49 3.11276 -0.00006 0.00122 -0.00389 -0.00269 3.11007 D50 -3.13451 0.00004 0.00398 0.00154 0.00554 -3.12898 D51 -0.02208 -0.00002 0.00249 -0.00249 -0.00002 -0.02209 D52 -2.74642 0.00014 0.01873 -0.00028 0.01845 -2.72797 D53 -0.62902 -0.00010 0.01780 -0.00045 0.01734 -0.61168 D54 1.43135 0.00015 0.01802 0.00028 0.01831 1.44966 D55 -1.02797 -0.00001 0.00366 0.00206 0.00573 -1.02225 D56 1.05796 -0.00000 0.00474 0.00149 0.00623 1.06419 D57 -3.12806 0.00001 0.00345 0.00242 0.00587 -3.12219 D58 -3.13679 0.00000 0.00755 -0.00061 0.00695 -3.12983 D59 -1.05085 0.00001 0.00863 -0.00118 0.00746 -1.04339 D60 1.04631 0.00002 0.00733 -0.00025 0.00709 1.05341 D61 1.10253 0.00002 0.00029 0.00471 0.00499 1.10752 D62 -3.09472 0.00002 0.00137 0.00413 0.00549 -3.08922 D63 -0.99755 0.00004 0.00007 0.00506 0.00513 -0.99242 D64 -3.07701 -0.00007 -0.00264 0.00024 -0.00239 -3.07941 D65 -0.96814 -0.00005 -0.00282 0.00063 -0.00219 -0.97033 D66 1.07620 -0.00006 -0.00274 0.00016 -0.00258 1.07362 D67 1.07709 0.00003 -0.00145 0.00233 0.00088 1.07797 D68 -3.09722 0.00005 -0.00164 0.00271 0.00108 -3.09615 D69 -1.05288 0.00004 -0.00156 0.00225 0.00069 -1.05220 D70 -0.93588 0.00001 -0.00078 0.00118 0.00040 -0.93549 D71 1.17299 0.00003 -0.00097 0.00156 0.00060 1.17358 D72 -3.06586 0.00002 -0.00089 0.00110 0.00021 -3.06565 D73 -3.07189 -0.00002 -0.00061 -0.00153 -0.00214 -3.07403 D74 -0.97061 -0.00002 -0.00056 -0.00167 -0.00222 -0.97283 D75 1.11860 -0.00002 -0.00073 -0.00157 -0.00230 1.11630 D76 1.04611 0.00001 -0.00049 -0.00090 -0.00139 1.04472 D77 -3.13579 0.00001 -0.00043 -0.00104 -0.00148 -3.13727 D78 -1.04658 0.00001 -0.00060 -0.00095 -0.00155 -1.04814 D79 -0.93911 -0.00000 -0.00027 -0.00139 -0.00166 -0.94077 D80 1.16217 -0.00000 -0.00022 -0.00153 -0.00174 1.16043 D81 -3.03181 -0.00001 -0.00039 -0.00144 -0.00182 -3.03363 D82 1.85810 -0.00004 -0.00297 -0.00301 -0.00598 1.85213 D83 -2.26532 0.00001 -0.00305 -0.00244 -0.00549 -2.27081 D84 -0.23155 -0.00002 -0.00327 -0.00236 -0.00563 -0.23718 D85 -2.29683 0.00009 0.00352 0.00403 0.00755 -2.28928 D86 1.82910 0.00003 0.00334 0.00335 0.00669 1.83579 D87 -0.17433 0.00002 0.00359 0.00271 0.00630 -0.16803 D88 0.51142 0.00001 0.00175 0.00114 0.00288 0.51430 D89 -1.56653 0.00001 0.00158 0.00109 0.00267 -1.56386 D90 2.61441 0.00001 0.00153 0.00105 0.00258 2.61698 D91 -0.60076 -0.00000 0.00048 0.00046 0.00095 -0.59981 D92 -2.64618 -0.00000 0.00027 0.00058 0.00084 -2.64534 D93 1.47813 -0.00000 0.00043 0.00056 0.00099 1.47912 D94 1.47322 -0.00000 0.00063 0.00041 0.00104 1.47426 D95 -0.57221 0.00000 0.00042 0.00052 0.00093 -0.57127 D96 -2.73107 -0.00000 0.00058 0.00050 0.00108 -2.72999 D97 -2.64064 0.00000 0.00086 0.00059 0.00145 -2.63919 D98 1.59711 0.00001 0.00064 0.00071 0.00135 1.59846 D99 -0.56175 0.00001 0.00081 0.00069 0.00150 -0.56026 D100 0.47723 -0.00001 -0.00250 -0.00197 -0.00448 0.47275 D101 2.58667 -0.00003 -0.00254 -0.00214 -0.00468 2.58199 D102 -1.60229 -0.00003 -0.00261 -0.00216 -0.00478 -1.60706 Item Value Threshold Converged? Maximum Force 0.003046 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.422897 0.001800 NO RMS Displacement 0.081152 0.001200 NO Predicted change in Energy=-9.837950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077867 -0.144454 0.030694 2 6 0 0.042908 -0.314482 1.582243 3 8 0 1.183066 -0.433957 2.155298 4 6 0 -0.885392 0.774902 2.194817 5 6 0 -0.317185 1.738435 3.026323 6 6 0 -1.088926 2.755993 3.583690 7 6 0 -2.453963 2.824716 3.318424 8 6 0 -3.036440 1.861951 2.495315 9 6 0 -2.257673 0.850375 1.939499 10 1 0 -2.715466 0.085753 1.323803 11 1 0 -4.103352 1.896696 2.294404 12 1 0 -3.060046 3.613779 3.752510 13 1 0 -0.625284 3.497541 4.228007 14 1 0 0.744219 1.644860 3.226687 15 8 0 -0.868728 -1.642514 1.672584 16 6 0 -0.735877 -2.288383 2.905232 17 6 0 -1.103352 -3.762040 2.758119 18 1 0 -2.128012 -3.876987 2.390697 19 1 0 -0.434165 -4.250886 2.044476 20 1 0 -1.024170 -4.282413 3.720473 21 1 0 0.297217 -2.186820 3.262671 22 1 0 -1.390937 -1.829450 3.671363 23 6 0 1.007491 -1.167500 -0.608451 24 6 0 1.286645 -0.996001 -2.095372 25 6 0 2.155863 -2.118867 -2.652345 26 1 0 2.392314 -1.928349 -3.701462 27 1 0 3.083921 -2.188295 -2.082780 28 1 0 1.626814 -3.070729 -2.578632 29 8 0 0.077326 -0.963810 -2.888099 30 6 0 -0.148232 0.373457 -3.305706 31 6 0 1.263075 0.937760 -3.386695 32 8 0 1.931895 0.274308 -2.328996 33 1 0 1.317112 2.014030 -3.209876 34 1 0 1.728539 0.708196 -4.356360 35 1 0 -0.754218 0.917337 -2.573050 36 1 0 -0.667126 0.352903 -4.266789 37 1 0 1.959417 -1.136152 -0.070798 38 1 0 0.592241 -2.166687 -0.455646 39 1 0 -0.931449 -0.226443 -0.380978 40 1 0 0.446763 0.867471 -0.165251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561228 0.000000 3 O 2.412306 1.281650 0.000000 4 C 2.540966 1.556838 2.396126 0.000000 5 C 3.560214 2.535646 2.780058 1.393792 0.000000 6 C 4.732629 3.835969 4.168697 2.427986 1.393437 7 C 5.102479 4.370726 5.019939 2.815074 2.414777 8 C 4.449598 3.879813 4.815708 2.428783 2.773369 9 C 3.176156 2.603304 3.678962 1.397869 2.394854 10 H 3.086719 2.799216 4.019955 2.140740 3.373675 11 H 5.174288 4.752678 5.779058 3.409341 3.859509 12 H 6.150017 5.456153 6.077766 3.900608 3.401109 13 H 5.601426 4.688077 4.798221 3.407973 2.152539 14 H 3.722907 2.652367 2.379483 2.115943 1.084196 15 O 2.415787 1.613354 2.429709 2.473238 3.683426 16 C 3.677170 2.500619 2.771939 3.148136 4.050337 17 C 4.681993 3.818672 4.082553 4.576971 5.562842 18 H 4.936326 4.249463 4.782584 4.818978 5.934314 19 H 4.602204 3.992060 4.146887 5.048243 6.070393 20 H 5.652580 4.631972 4.704496 5.284253 6.101826 21 H 3.829497 2.528668 2.254669 3.363134 3.980072 22 H 4.272126 2.952196 3.297172 3.036184 3.781378 23 C 1.522935 2.541102 2.864825 3.900544 4.838471 24 C 2.589679 3.941599 4.288918 5.124408 6.023385 25 C 3.926203 5.064792 5.186395 6.412340 7.296712 26 H 4.740036 6.003483 6.164181 7.267532 8.127101 27 H 4.204809 5.117746 4.965104 6.544755 7.286265 28 H 4.215556 5.236272 5.436872 6.624642 7.636931 29 O 3.031617 4.517385 5.190305 5.457654 6.514458 30 C 3.383921 4.939822 5.678630 5.564200 6.479684 31 C 3.775507 5.267567 5.709790 5.982951 6.653203 32 O 3.030004 4.383234 4.601226 5.352811 5.990115 33 H 4.086083 5.478135 5.898788 5.966336 6.452679 34 H 4.764240 6.257334 6.633532 7.053723 7.729838 35 H 2.932448 4.406727 5.285484 4.771797 5.676106 36 H 4.389846 5.929648 6.729455 6.479049 7.431800 37 H 2.129318 2.660957 2.459940 4.108293 4.799826 38 H 2.142553 2.808100 3.188802 4.226263 5.310475 39 H 1.093121 2.193481 3.308615 2.763971 3.980926 40 H 1.094747 2.147986 2.760581 2.711665 3.395341 6 7 8 9 10 6 C 0.000000 7 C 1.392270 0.000000 8 C 2.403474 1.394168 0.000000 9 C 2.775016 2.416192 1.392371 0.000000 10 H 3.857838 3.398355 2.151824 1.083192 0.000000 11 H 3.389309 2.151819 1.086219 2.151110 2.479477 12 H 2.156295 1.085535 2.156385 3.401060 4.297013 13 H 1.086278 2.150373 3.389846 3.861276 4.944043 14 H 2.173129 3.410109 3.856867 3.361460 4.245139 15 O 4.800800 5.017759 4.202040 2.866166 2.553233 16 C 5.102028 5.409836 4.762972 3.619434 3.472206 17 C 6.570125 6.747107 5.952745 4.824621 4.411540 18 H 6.819045 6.773459 5.811334 4.750615 4.145681 19 H 7.203767 7.467709 6.658970 5.418400 4.952791 20 H 7.040033 7.260663 6.580536 5.571257 5.261690 21 H 5.143525 5.717306 5.300439 4.183634 4.242647 22 H 4.596214 4.787050 4.209182 3.306364 3.306572 23 C 6.112512 6.583297 5.929951 4.607077 4.377746 24 C 7.209199 7.609153 6.923248 5.679038 5.373811 25 C 8.554592 9.018846 8.324982 7.027142 6.663328 26 H 9.334641 9.765082 9.068505 7.820750 7.443071 27 H 8.600437 9.217995 8.649986 7.344717 7.099929 28 H 8.905064 9.283549 8.474799 7.132868 6.636850 29 O 7.555206 7.699434 6.830931 5.661201 5.161530 30 C 7.350181 7.429950 6.649000 5.673568 5.301492 31 C 7.577872 7.895289 7.344249 6.385268 6.224427 32 O 7.088299 7.591686 7.104854 6.008693 5.914091 33 H 7.245141 7.582672 7.178143 6.375676 6.366646 34 H 8.670408 8.993069 8.425060 7.453050 7.238845 35 H 6.434138 6.421580 5.638187 4.756886 4.441113 36 H 8.220875 8.175457 7.322358 6.426145 5.960016 37 H 6.147884 6.830316 6.366486 5.076557 5.029164 38 H 6.585996 6.959674 6.172959 4.791805 4.379595 39 H 4.963701 5.031222 4.131034 2.881497 2.487261 40 H 4.469834 4.937713 4.494475 3.426987 3.581628 11 12 13 14 15 11 H 0.000000 12 H 2.482526 0.000000 13 H 4.289346 2.483480 0.000000 14 H 4.942825 4.315734 2.512092 0.000000 15 O 4.834817 6.062720 5.745400 3.977897 0.000000 16 C 5.406282 6.399621 5.936235 4.214786 1.397934 17 C 6.421552 7.695464 7.422306 5.733031 2.392870 18 H 6.103004 7.670384 7.747101 6.280079 2.663523 19 H 7.163670 8.465553 8.052481 6.127482 2.670347 20 H 7.049569 8.154487 7.806688 6.205126 3.344709 21 H 6.080925 6.719977 5.839078 3.857833 2.045501 22 H 4.810132 5.693966 5.410444 4.102128 2.074310 23 C 6.628467 7.643524 6.915192 4.763083 2.991481 24 C 7.529269 8.622152 7.989525 5.965960 4.388747 25 C 8.931564 10.054406 9.306882 7.121895 5.299063 26 H 9.631980 10.770566 10.070881 7.967640 6.292572 27 H 9.354345 10.269517 9.268924 6.953971 5.479422 28 H 9.014244 10.331150 9.723397 7.531101 5.132287 29 O 7.246992 8.654196 8.428302 6.681356 4.706962 30 C 7.023137 8.294381 8.169719 6.714543 5.419098 31 C 7.873561 8.764627 8.252397 6.671283 6.066193 32 O 7.773814 8.547295 7.740975 5.844194 5.246937 33 H 7.726078 8.378157 7.829164 6.472545 6.479709 34 H 8.925029 9.855289 9.328038 7.703819 6.972790 35 H 5.988985 7.252609 7.275194 6.034198 4.958967 36 H 7.565725 8.981566 9.058259 7.733902 6.268851 37 H 7.179798 7.897754 6.828727 4.481533 3.360683 38 H 6.791351 8.028795 7.449997 5.301940 2.634113 39 H 4.661154 6.030253 5.933342 4.396008 2.495257 40 H 5.273779 5.932012 5.231373 3.492572 3.377600 16 17 18 19 20 16 C 0.000000 17 C 1.525891 0.000000 18 H 2.174040 1.094597 0.000000 19 H 2.164105 1.093649 1.768838 0.000000 20 H 2.173450 1.096897 1.775146 1.777095 0.000000 21 H 1.097889 2.167368 3.082003 2.505851 2.519357 22 H 1.107555 2.156762 2.525034 3.070102 2.480717 23 C 4.079422 4.745640 5.115427 4.315515 5.707006 24 C 5.546791 6.076137 6.331254 5.540199 7.068552 25 C 6.267181 6.526532 6.846520 5.771818 7.443545 26 H 7.318716 7.570224 7.832301 6.811678 8.502888 27 H 6.283402 6.591224 7.073041 5.802193 7.412118 28 H 6.022221 6.034288 6.280366 5.197454 6.940794 29 O 5.998207 6.411231 6.419954 5.949520 7.476607 30 C 6.782808 7.401660 7.377995 7.077483 8.474172 31 C 7.347936 8.089922 8.249819 7.700668 9.110079 32 O 6.409489 7.168234 7.482754 6.723309 8.130075 33 H 7.753713 8.650930 8.828328 8.362079 9.651763 34 H 8.233077 8.866704 9.023285 8.380960 9.885283 35 H 6.347327 7.102101 7.036450 6.937904 8.168152 36 H 7.643233 8.153061 8.021738 7.815447 9.241753 37 H 4.177201 4.927334 5.502564 4.461523 5.759730 38 H 3.615828 3.968435 4.292618 3.412917 4.952682 39 H 3.884459 4.731166 4.737132 4.725067 5.769003 40 H 4.559158 5.690459 5.972623 5.644157 6.616933 21 22 23 24 25 21 H 0.000000 22 H 1.773304 0.000000 23 C 4.065598 4.950499 0.000000 24 C 5.577243 6.412434 1.522588 0.000000 25 C 6.200532 7.256227 2.530091 1.525315 0.000000 26 H 7.277045 8.287419 3.473232 2.161319 1.092178 27 H 6.028230 7.298169 2.743579 2.156832 1.091108 28 H 6.055571 7.050534 2.808462 2.157256 1.091498 29 O 6.275036 6.777291 2.470525 1.446342 2.389571 30 C 7.063782 7.421361 3.314428 2.323617 3.456503 31 C 7.410125 8.032273 3.495151 2.325404 3.267921 32 O 6.324244 7.174352 2.427676 1.443819 2.425283 33 H 7.783392 8.334105 4.121336 3.209880 4.253843 34 H 8.275230 8.978592 4.252643 2.865593 3.328446 35 H 6.693052 6.851492 3.363007 2.837985 4.206351 36 H 8.004556 8.264431 4.301094 3.217424 4.084770 37 H 3.870249 5.070434 1.093716 2.138027 2.769242 38 H 3.730057 4.591179 1.092775 2.131057 2.696792 39 H 4.316118 4.382035 2.167214 2.907112 4.274560 40 H 4.593659 5.036877 2.156837 2.811280 4.245571 26 27 28 29 30 26 H 0.000000 27 H 1.779332 0.000000 28 H 1.775322 1.774181 0.000000 29 O 2.636487 3.344774 2.633589 0.000000 30 C 3.450987 4.301736 3.942315 1.418998 0.000000 31 C 3.096586 3.845504 4.105272 2.295771 1.522098 32 O 2.635781 2.729871 3.368184 2.298903 2.300157 33 H 4.115831 4.695902 5.133143 3.241625 2.201793 34 H 2.796580 3.923759 4.177432 2.770902 2.176739 35 H 4.389978 4.961515 4.644784 2.080730 1.095358 36 H 3.857964 5.029706 4.453459 2.046639 1.092408 37 H 3.741215 2.533690 3.184720 3.392514 4.145567 38 H 3.719192 2.975987 2.528775 2.762043 3.888891 39 H 4.996948 4.782069 4.411842 2.801248 3.086639 40 H 4.909844 4.468694 4.767216 3.302117 3.234274 31 32 33 34 35 31 C 0.000000 32 O 1.416410 0.000000 33 H 1.092035 2.044637 0.000000 34 H 1.099822 2.083223 1.785749 0.000000 35 H 2.175294 2.772770 2.428722 3.063988 0.000000 36 H 2.200523 3.242859 2.795283 2.423524 1.787435 37 H 3.972552 2.662632 4.493329 4.671291 4.223966 38 H 4.321882 3.355976 5.058618 4.977117 3.975872 39 H 3.899440 3.499181 4.251871 4.873679 2.478875 40 H 3.324005 2.690586 3.367766 4.385626 2.691159 36 37 38 39 40 36 H 0.000000 37 H 5.169367 0.000000 38 H 4.739109 1.754788 0.000000 39 H 3.937643 3.046454 2.468147 0.000000 40 H 4.281139 2.512279 3.051493 1.772753 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466601 -0.135042 -0.057999 2 6 0 -0.872201 0.486472 -0.566687 3 8 0 -0.868127 0.902079 -1.779074 4 6 0 -2.047955 -0.468586 -0.207226 5 6 0 -2.757089 -1.067100 -1.247209 6 6 0 -3.802142 -1.952680 -0.991707 7 6 0 -4.159750 -2.253888 0.319706 8 6 0 -3.464176 -1.655225 1.369222 9 6 0 -2.418881 -0.774041 1.105462 10 1 0 -1.897817 -0.286656 1.920478 11 1 0 -3.745025 -1.870760 2.396131 12 1 0 -4.975000 -2.940922 0.524007 13 1 0 -4.340649 -2.408969 -1.817425 14 1 0 -2.464753 -0.796637 -2.255609 15 8 0 -1.034748 1.666787 0.521132 16 6 0 -1.915020 2.662819 0.088399 17 6 0 -1.606827 3.972454 0.808273 18 1 0 -1.689740 3.853711 1.893247 19 1 0 -0.587485 4.298675 0.583350 20 1 0 -2.300757 4.762538 0.496166 21 1 0 -1.816755 2.792218 -0.997401 22 1 0 -2.967730 2.382265 0.287823 23 6 0 1.651222 0.749377 -0.423794 24 6 0 3.035798 0.173849 -0.159238 25 6 0 4.145418 1.170484 -0.478686 26 1 0 5.123213 0.703102 -0.343327 27 1 0 4.051877 1.513293 -1.510310 28 1 0 4.073430 2.033430 0.185777 29 8 0 3.215280 -0.232783 1.217113 30 6 0 3.184117 -1.650363 1.272352 31 6 0 3.721918 -2.047105 -0.095182 32 8 0 3.225041 -1.025263 -0.940858 33 1 0 3.345616 -3.007420 -0.453975 34 1 0 4.821557 -2.066508 -0.100166 35 1 0 2.162235 -2.015766 1.420837 36 1 0 3.814230 -1.978174 2.102323 37 1 0 1.572934 0.989916 -1.487856 38 1 0 1.568429 1.693890 0.119528 39 1 0 0.421548 -0.296488 1.022195 40 1 0 0.564869 -1.109856 -0.546417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5159460 0.2231486 0.1821640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1496.6535489007 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.21D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.00D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999953 0.008508 0.002315 0.004021 Ang= 1.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.423982946 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235378 0.000845793 -0.000613773 2 6 -0.003481342 -0.002743029 -0.000849354 3 8 0.001652997 0.000424723 0.000973303 4 6 -0.000101370 0.000195094 -0.000340475 5 6 0.000080933 0.000033668 0.000087295 6 6 0.000366760 -0.000036515 -0.000228742 7 6 -0.000311684 -0.000064928 -0.000052374 8 6 0.000066844 0.000188769 0.000185657 9 6 0.000216764 -0.000056314 0.000196456 10 1 0.000032337 0.000068894 -0.000230680 11 1 0.000004248 0.000015658 -0.000053203 12 1 0.000014123 -0.000004479 0.000022789 13 1 -0.000021567 -0.000053028 0.000095415 14 1 -0.000009357 0.000077386 0.000125629 15 8 0.001900885 0.001643798 0.000596764 16 6 -0.000326179 -0.000703579 0.000634368 17 6 -0.000066969 0.000029723 -0.000192455 18 1 -0.000003932 -0.000025350 -0.000010777 19 1 -0.000026134 -0.000084210 -0.000002550 20 1 0.000012586 0.000063612 -0.000046750 21 1 -0.000174115 0.000207274 -0.000035341 22 1 0.000112589 -0.000004100 -0.000097423 23 6 0.000061183 0.000007874 0.000174535 24 6 -0.000102818 0.000064390 0.000126866 25 6 -0.000028812 0.000004422 0.000036222 26 1 -0.000013659 0.000015511 0.000001229 27 1 -0.000009806 0.000014472 0.000004427 28 1 0.000010389 -0.000011341 -0.000001011 29 8 0.000003137 -0.000040469 -0.000163518 30 6 -0.000022715 0.000035752 0.000001318 31 6 -0.000018902 0.000021341 0.000038455 32 8 0.000063891 -0.000089200 -0.000135970 33 1 -0.000020496 0.000011880 0.000005311 34 1 0.000012877 0.000009005 -0.000003413 35 1 0.000020237 -0.000009174 0.000002060 36 1 -0.000001216 -0.000003888 -0.000005891 37 1 -0.000086776 0.000016384 0.000019674 38 1 0.000017897 -0.000087883 -0.000093417 39 1 -0.000089855 -0.000046230 -0.000032848 40 1 0.000031648 0.000068293 -0.000137806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481342 RMS 0.000533293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866158 RMS 0.000250188 Search for a local minimum. Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.01D-04 DEPred=-9.84D-05 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.0182D+00 8.9322D-01 Trust test= 2.04D+00 RLast= 2.98D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00232 0.00285 0.00375 0.00432 0.00462 Eigenvalues --- 0.00478 0.00789 0.00955 0.01216 0.01453 Eigenvalues --- 0.01578 0.01995 0.02146 0.02160 0.02171 Eigenvalues --- 0.02182 0.02187 0.02212 0.02246 0.03274 Eigenvalues --- 0.03481 0.04327 0.04741 0.04853 0.04944 Eigenvalues --- 0.05043 0.05075 0.05165 0.05539 0.05615 Eigenvalues --- 0.05706 0.05721 0.05766 0.05964 0.06111 Eigenvalues --- 0.07901 0.07959 0.08990 0.09108 0.09677 Eigenvalues --- 0.10383 0.10974 0.11044 0.11087 0.11531 Eigenvalues --- 0.11946 0.12003 0.12631 0.13078 0.13880 Eigenvalues --- 0.14790 0.15965 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16041 Eigenvalues --- 0.16206 0.16727 0.18105 0.19459 0.20415 Eigenvalues --- 0.21829 0.21982 0.22014 0.22032 0.22086 Eigenvalues --- 0.22156 0.23535 0.25696 0.26298 0.28092 Eigenvalues --- 0.28375 0.28431 0.29498 0.29868 0.30089 Eigenvalues --- 0.30207 0.32819 0.33181 0.33708 0.34006 Eigenvalues --- 0.34142 0.34218 0.34409 0.34433 0.34452 Eigenvalues --- 0.34469 0.34495 0.34532 0.34562 0.34588 Eigenvalues --- 0.34649 0.34692 0.35265 0.35270 0.35358 Eigenvalues --- 0.35627 0.35649 0.35732 0.37363 0.41041 Eigenvalues --- 0.42124 0.42165 0.42395 0.45856 0.46226 Eigenvalues --- 0.46955 0.47183 0.47766 0.75342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.68527842D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78458 0.87099 -0.36770 -0.28787 Iteration 1 RMS(Cart)= 0.01807830 RMS(Int)= 0.00008572 Iteration 2 RMS(Cart)= 0.00013435 RMS(Int)= 0.00004954 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95029 0.00087 -0.00033 0.00499 0.00466 2.95496 R2 2.87793 -0.00005 0.00019 -0.00063 -0.00044 2.87749 R3 2.06570 0.00010 0.00109 -0.00040 0.00069 2.06639 R4 2.06877 0.00010 -0.00038 0.00019 -0.00019 2.06858 R5 2.42197 0.00187 -0.00005 0.00383 0.00378 2.42574 R6 2.94200 -0.00002 -0.00118 0.00298 0.00180 2.94380 R7 3.04880 -0.00169 -0.00492 -0.01825 -0.02318 3.02562 R8 2.63388 0.00018 -0.00086 -0.00001 -0.00087 2.63302 R9 2.64159 -0.00021 -0.00005 -0.00006 -0.00010 2.64149 R10 2.63321 -0.00019 0.00040 -0.00015 0.00025 2.63347 R11 2.04883 0.00001 0.00022 -0.00012 0.00010 2.04894 R12 2.63101 0.00018 -0.00037 0.00045 0.00008 2.63109 R13 2.05277 0.00001 -0.00004 0.00004 -0.00000 2.05277 R14 2.63460 -0.00013 0.00071 -0.00060 0.00010 2.63470 R15 2.05136 -0.00000 0.00002 0.00005 0.00007 2.05143 R16 2.63120 0.00015 0.00000 -0.00009 -0.00009 2.63111 R17 2.05266 0.00001 -0.00005 0.00009 0.00004 2.05269 R18 2.04694 0.00007 0.00007 0.00010 0.00017 2.04711 R19 2.64171 0.00041 -0.00085 0.00184 0.00098 2.64269 R20 2.88352 0.00006 0.00015 -0.00039 -0.00023 2.88328 R21 2.07471 -0.00016 0.00012 -0.00065 -0.00052 2.07419 R22 2.09298 -0.00014 0.00036 -0.00094 -0.00058 2.09240 R23 2.06849 0.00001 0.00031 -0.00032 -0.00001 2.06848 R24 2.06670 0.00002 -0.00018 0.00018 -0.00001 2.06669 R25 2.07283 -0.00007 -0.00005 -0.00014 -0.00020 2.07264 R26 2.87727 0.00007 -0.00008 -0.00001 -0.00009 2.87718 R27 2.06682 -0.00007 0.00008 0.00014 0.00021 2.06704 R28 2.06505 0.00006 -0.00019 0.00028 0.00010 2.06514 R29 2.88243 -0.00006 -0.00003 -0.00014 -0.00017 2.88226 R30 2.73319 0.00010 -0.00007 0.00018 0.00010 2.73329 R31 2.72842 -0.00001 0.00026 -0.00025 0.00001 2.72843 R32 2.06392 -0.00000 -0.00001 -0.00001 -0.00002 2.06390 R33 2.06189 -0.00001 -0.00001 -0.00001 -0.00002 2.06187 R34 2.06263 0.00000 0.00001 0.00002 0.00003 2.06266 R35 2.68152 0.00003 0.00009 0.00007 0.00017 2.68169 R36 2.87635 -0.00001 0.00004 -0.00005 -0.00001 2.87634 R37 2.06993 -0.00001 -0.00004 -0.00006 -0.00009 2.06983 R38 2.06435 0.00001 -0.00003 0.00003 -0.00000 2.06435 R39 2.67663 0.00000 0.00004 -0.00003 0.00001 2.67664 R40 2.06365 0.00001 0.00002 0.00002 0.00004 2.06369 R41 2.07836 0.00001 -0.00001 0.00002 0.00001 2.07837 A1 1.93648 -0.00001 0.00051 0.00028 0.00077 1.93725 A2 1.92349 -0.00003 -0.00054 0.00183 0.00125 1.92473 A3 1.86094 0.00010 -0.00236 -0.00028 -0.00264 1.85830 A4 1.93390 -0.00003 0.00332 -0.00189 0.00141 1.93531 A5 1.91785 -0.00003 0.00095 -0.00069 0.00026 1.91811 A6 1.88921 -0.00000 -0.00208 0.00084 -0.00126 1.88795 A7 2.02037 0.00026 0.00198 -0.00476 -0.00310 2.01727 A8 1.90517 -0.00054 -0.01006 -0.00026 -0.01053 1.89464 A9 1.72941 0.00049 0.00373 0.00445 0.00843 1.73784 A10 2.00396 -0.00027 -0.00058 -0.00233 -0.00330 2.00066 A11 1.98330 -0.00018 0.00131 0.00157 0.00282 1.98612 A12 1.78957 0.00035 0.00495 0.00318 0.00831 1.79788 A13 2.06620 -0.00033 0.00047 0.00001 0.00044 2.06664 A14 2.15468 0.00032 -0.00238 0.00047 -0.00195 2.15273 A15 2.06218 0.00001 0.00195 -0.00043 0.00148 2.06366 A16 2.11492 0.00001 -0.00073 -0.00009 -0.00087 2.11405 A17 2.03721 0.00014 0.00028 0.00000 0.00022 2.03742 A18 2.13093 -0.00014 0.00048 0.00018 0.00060 2.13153 A19 2.09768 0.00001 -0.00053 0.00031 -0.00022 2.09746 A20 2.09367 -0.00000 0.00008 0.00023 0.00030 2.09397 A21 2.09184 -0.00001 0.00046 -0.00054 -0.00008 2.09175 A22 2.08062 -0.00005 0.00094 -0.00023 0.00069 2.08131 A23 2.10261 0.00001 -0.00052 0.00036 -0.00016 2.10245 A24 2.09993 0.00005 -0.00040 -0.00012 -0.00053 2.09940 A25 2.09868 0.00005 -0.00026 -0.00016 -0.00043 2.09825 A26 2.09149 -0.00000 -0.00010 -0.00035 -0.00045 2.09104 A27 2.09298 -0.00004 0.00036 0.00050 0.00087 2.09385 A28 2.11226 -0.00002 -0.00128 0.00060 -0.00068 2.11157 A29 2.07214 -0.00002 -0.00314 0.00049 -0.00265 2.06949 A30 2.09828 0.00004 0.00446 -0.00107 0.00338 2.10166 A31 1.95626 0.00181 0.00099 0.00898 0.00997 1.96623 A32 1.91591 -0.00029 -0.00035 -0.00168 -0.00203 1.91388 A33 1.91109 -0.00002 -0.00110 0.00079 -0.00031 1.91078 A34 1.94152 0.00005 -0.00276 0.00240 -0.00036 1.94116 A35 1.92553 0.00028 0.00080 0.00025 0.00104 1.92657 A36 1.90121 0.00011 0.00157 -0.00029 0.00127 1.90248 A37 1.86816 -0.00012 0.00196 -0.00145 0.00048 1.86864 A38 1.93823 0.00003 0.00166 -0.00120 0.00046 1.93869 A39 1.92542 0.00013 -0.00079 0.00127 0.00048 1.92590 A40 1.93499 -0.00008 -0.00090 -0.00019 -0.00109 1.93389 A41 1.88264 -0.00006 -0.00003 0.00006 0.00003 1.88267 A42 1.88836 0.00001 -0.00013 0.00011 -0.00001 1.88835 A43 1.89260 -0.00003 0.00020 -0.00004 0.00016 1.89275 A44 2.03320 -0.00002 0.00015 0.00077 0.00092 2.03412 A45 1.88149 -0.00005 -0.00059 -0.00149 -0.00208 1.87941 A46 1.90031 0.00010 0.00006 0.00091 0.00097 1.90128 A47 1.89364 0.00007 0.00035 0.00039 0.00074 1.89438 A48 1.88516 -0.00009 0.00098 -0.00155 -0.00057 1.88459 A49 1.86314 0.00000 -0.00108 0.00105 -0.00003 1.86311 A50 1.95861 -0.00007 -0.00008 0.00007 -0.00001 1.95859 A51 1.96542 0.00008 -0.00000 0.00016 0.00015 1.96558 A52 1.91671 0.00005 0.00021 0.00020 0.00041 1.91712 A53 1.86787 -0.00002 -0.00012 0.00003 -0.00009 1.86777 A54 1.91126 -0.00001 0.00005 -0.00051 -0.00045 1.91081 A55 1.83941 -0.00003 -0.00006 0.00002 -0.00004 1.83938 A56 1.92380 -0.00003 -0.00002 -0.00015 -0.00018 1.92362 A57 1.91871 -0.00002 -0.00003 -0.00015 -0.00018 1.91853 A58 1.91889 0.00003 -0.00000 0.00019 0.00019 1.91908 A59 1.90539 0.00002 0.00006 0.00000 0.00007 1.90545 A60 1.89856 0.00000 0.00005 0.00006 0.00011 1.89867 A61 1.89813 0.00000 -0.00006 0.00006 -0.00001 1.89813 A62 1.89145 -0.00001 0.00003 -0.00036 -0.00034 1.89111 A63 1.79021 0.00000 -0.00005 0.00000 -0.00005 1.79016 A64 1.93802 -0.00001 0.00007 -0.00011 -0.00004 1.93798 A65 1.89303 0.00000 -0.00011 0.00001 -0.00010 1.89294 A66 1.94386 0.00000 0.00009 -0.00003 0.00006 1.94392 A67 1.98296 -0.00001 0.00001 -0.00005 -0.00004 1.98292 A68 1.91242 0.00001 -0.00002 0.00016 0.00015 1.91257 A69 1.79716 0.00001 0.00012 0.00024 0.00035 1.79751 A70 1.98521 -0.00000 -0.00009 -0.00016 -0.00025 1.98496 A71 1.94115 -0.00001 0.00002 -0.00001 0.00001 1.94116 A72 1.89375 0.00001 0.00008 -0.00000 0.00008 1.89382 A73 1.93988 -0.00001 -0.00009 -0.00008 -0.00018 1.93970 A74 1.90448 0.00000 -0.00003 0.00002 -0.00000 1.90448 A75 1.89855 0.00004 0.00009 0.00040 0.00048 1.89903 D1 0.82065 0.00034 0.01672 0.00263 0.01929 0.83995 D2 3.11363 -0.00033 0.00721 -0.00516 0.00215 3.11578 D3 -1.30636 0.00011 0.01173 0.00008 0.01176 -1.29461 D4 2.96929 0.00028 0.02087 0.00169 0.02250 2.99179 D5 -1.02092 -0.00039 0.01137 -0.00611 0.00536 -1.01557 D6 0.84227 0.00005 0.01589 -0.00087 0.01496 0.85724 D7 -1.26731 0.00032 0.01672 0.00348 0.02016 -1.24715 D8 1.02566 -0.00035 0.00721 -0.00431 0.00301 1.02868 D9 2.88886 0.00009 0.01173 0.00093 0.01262 2.90148 D10 -2.99941 -0.00009 0.00202 0.00019 0.00223 -2.99718 D11 -0.86722 -0.00005 0.00213 0.00005 0.00219 -0.86503 D12 1.14776 -0.00002 0.00056 0.00097 0.00154 1.14930 D13 1.14116 -0.00003 0.00012 -0.00101 -0.00090 1.14025 D14 -3.00984 0.00001 0.00022 -0.00115 -0.00094 -3.01078 D15 -0.99486 0.00003 -0.00134 -0.00024 -0.00159 -0.99645 D16 -0.94581 0.00001 0.00002 -0.00041 -0.00040 -0.94621 D17 1.18638 0.00005 0.00012 -0.00055 -0.00043 1.18595 D18 -3.08183 0.00008 -0.00144 0.00036 -0.00108 -3.08291 D19 -2.00877 0.00014 0.01186 0.00299 0.01469 -1.99407 D20 1.11582 0.00013 0.00637 0.00629 0.01252 1.12834 D21 0.29293 -0.00024 0.00388 -0.00603 -0.00212 0.29082 D22 -2.86566 -0.00025 -0.00162 -0.00273 -0.00429 -2.86995 D23 2.45246 -0.00037 0.00843 -0.00317 0.00536 2.45781 D24 -0.70614 -0.00038 0.00294 0.00012 0.00318 -0.70296 D25 2.80983 0.00040 0.00367 0.00347 0.00710 2.81693 D26 0.65619 -0.00012 -0.00153 0.00559 0.00408 0.66027 D27 -1.51705 0.00007 -0.00463 0.00539 0.00079 -1.51626 D28 3.11851 0.00002 -0.00924 0.00293 -0.00634 3.11218 D29 -0.03953 -0.00004 -0.01885 0.00890 -0.00994 -0.04948 D30 -0.00699 0.00002 -0.00404 -0.00020 -0.00424 -0.01123 D31 3.11815 -0.00003 -0.01364 0.00578 -0.00785 3.11030 D32 -3.12058 -0.00000 0.00586 -0.00062 0.00526 -3.11532 D33 0.05522 -0.00012 0.00450 -0.00120 0.00330 0.05851 D34 0.00405 -0.00001 0.00040 0.00267 0.00307 0.00713 D35 -3.10334 -0.00013 -0.00097 0.00209 0.00111 -3.10223 D36 0.00270 -0.00000 0.00478 -0.00207 0.00269 0.00539 D37 -3.14009 -0.00008 0.00023 0.00133 0.00154 -3.13855 D38 -3.12155 0.00005 0.01485 -0.00837 0.00649 -3.11505 D39 0.01885 -0.00002 0.01030 -0.00497 0.00535 0.02420 D40 0.00464 -0.00003 -0.00173 0.00187 0.00013 0.00478 D41 3.13849 -0.00001 -0.00350 0.00312 -0.00038 3.13811 D42 -3.13576 0.00004 0.00281 -0.00153 0.00128 -3.13448 D43 -0.00191 0.00006 0.00104 -0.00028 0.00076 -0.00114 D44 -0.00754 0.00004 -0.00185 0.00057 -0.00128 -0.00882 D45 3.12463 0.00007 -0.00161 -0.00041 -0.00201 3.12262 D46 -3.14140 0.00003 -0.00008 -0.00068 -0.00077 3.14102 D47 -0.00923 0.00005 0.00016 -0.00166 -0.00150 -0.01073 D48 0.00319 -0.00002 0.00253 -0.00289 -0.00035 0.00284 D49 3.11007 0.00010 0.00380 -0.00227 0.00153 3.11160 D50 -3.12898 -0.00005 0.00229 -0.00190 0.00039 -3.12858 D51 -0.02209 0.00007 0.00356 -0.00128 0.00227 -0.01982 D52 -2.72797 -0.00001 0.00560 0.00277 0.00837 -2.71961 D53 -0.61168 0.00013 0.00565 0.00252 0.00817 -0.60351 D54 1.44966 0.00001 0.00566 0.00269 0.00835 1.45801 D55 -1.02225 -0.00001 0.00268 -0.00054 0.00214 -1.02010 D56 1.06419 0.00001 0.00320 -0.00041 0.00279 1.06698 D57 -3.12219 0.00001 0.00234 0.00025 0.00259 -3.11960 D58 -3.12983 0.00002 0.00377 -0.00060 0.00318 -3.12666 D59 -1.04339 0.00005 0.00429 -0.00047 0.00382 -1.03958 D60 1.05341 0.00004 0.00343 0.00018 0.00362 1.05703 D61 1.10752 -0.00006 0.00006 0.00119 0.00123 1.10875 D62 -3.08922 -0.00003 0.00057 0.00132 0.00188 -3.08735 D63 -0.99242 -0.00004 -0.00029 0.00198 0.00168 -0.99075 D64 -3.07941 -0.00002 -0.00166 0.00047 -0.00118 -3.08059 D65 -0.97033 -0.00004 -0.00188 0.00068 -0.00120 -0.97154 D66 1.07362 0.00000 -0.00182 0.00093 -0.00089 1.07273 D67 1.07797 0.00000 -0.00126 0.00160 0.00033 1.07830 D68 -3.09615 -0.00001 -0.00149 0.00180 0.00031 -3.09583 D69 -1.05220 0.00003 -0.00142 0.00205 0.00063 -1.05157 D70 -0.93549 0.00001 -0.00069 0.00098 0.00029 -0.93520 D71 1.17358 -0.00000 -0.00091 0.00118 0.00027 1.17385 D72 -3.06565 0.00004 -0.00085 0.00143 0.00058 -3.06507 D73 -3.07403 0.00001 -0.00020 -0.00088 -0.00107 -3.07511 D74 -0.97283 0.00000 -0.00015 -0.00107 -0.00122 -0.97405 D75 1.11630 0.00001 -0.00025 -0.00097 -0.00122 1.11507 D76 1.04472 -0.00003 -0.00005 -0.00114 -0.00119 1.04352 D77 -3.13727 -0.00004 -0.00001 -0.00133 -0.00134 -3.13861 D78 -1.04814 -0.00003 -0.00010 -0.00124 -0.00134 -1.04948 D79 -0.94077 0.00002 0.00005 -0.00093 -0.00088 -0.94165 D80 1.16043 0.00001 0.00010 -0.00112 -0.00102 1.15940 D81 -3.03363 0.00002 0.00000 -0.00103 -0.00103 -3.03465 D82 1.85213 0.00003 -0.00070 -0.00259 -0.00329 1.84884 D83 -2.27081 -0.00002 -0.00090 -0.00238 -0.00327 -2.27408 D84 -0.23718 -0.00005 -0.00092 -0.00293 -0.00385 -0.24103 D85 -2.28928 -0.00004 0.00099 0.00306 0.00405 -2.28524 D86 1.83579 0.00002 0.00092 0.00318 0.00409 1.83988 D87 -0.16803 0.00007 0.00106 0.00337 0.00443 -0.16359 D88 0.51430 0.00003 0.00044 0.00143 0.00187 0.51617 D89 -1.56386 0.00002 0.00034 0.00151 0.00185 -1.56201 D90 2.61698 0.00002 0.00038 0.00138 0.00176 2.61874 D91 -0.59981 0.00001 0.00023 0.00062 0.00084 -0.59897 D92 -2.64534 0.00000 0.00010 0.00056 0.00066 -2.64468 D93 1.47912 0.00000 0.00019 0.00065 0.00084 1.47997 D94 1.47426 0.00001 0.00032 0.00047 0.00080 1.47505 D95 -0.57127 -0.00001 0.00020 0.00041 0.00061 -0.57066 D96 -2.72999 -0.00000 0.00029 0.00051 0.00079 -2.72920 D97 -2.63919 0.00001 0.00038 0.00063 0.00101 -2.63818 D98 1.59846 -0.00000 0.00025 0.00057 0.00082 1.59928 D99 -0.56026 0.00000 0.00034 0.00066 0.00101 -0.55925 D100 0.47275 -0.00004 -0.00079 -0.00246 -0.00325 0.46950 D101 2.58199 -0.00004 -0.00079 -0.00252 -0.00331 2.57867 D102 -1.60706 -0.00003 -0.00083 -0.00255 -0.00338 -1.61044 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.078541 0.001800 NO RMS Displacement 0.018120 0.001200 NO Predicted change in Energy=-6.853147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075042 -0.149520 0.037239 2 6 0 0.039362 -0.328187 1.590285 3 8 0 1.183457 -0.436653 2.162155 4 6 0 -0.886950 0.768982 2.194336 5 6 0 -0.316085 1.741857 3.012264 6 6 0 -1.085655 2.769572 3.554116 7 6 0 -2.450796 2.836281 3.288654 8 6 0 -3.036258 1.861833 2.481474 9 6 0 -2.259546 0.841001 1.940003 10 1 0 -2.715749 0.066641 1.335237 11 1 0 -4.103681 1.895048 2.282932 12 1 0 -3.055275 3.632986 3.710948 13 1 0 -0.620682 3.519920 4.187186 14 1 0 0.744177 1.645626 3.217655 15 8 0 -0.858438 -1.650445 1.685572 16 6 0 -0.733584 -2.298664 2.918411 17 6 0 -1.086411 -3.774631 2.760295 18 1 0 -2.104830 -3.897205 2.378287 19 1 0 -0.403153 -4.255440 2.054573 20 1 0 -1.016206 -4.297140 3.722069 21 1 0 0.294307 -2.188687 3.287325 22 1 0 -1.401362 -1.847654 3.677794 23 6 0 0.996779 -1.174964 -0.608897 24 6 0 1.279088 -0.995696 -2.094254 25 6 0 2.141106 -2.120899 -2.657416 26 1 0 2.379275 -1.925569 -3.705249 27 1 0 3.068376 -2.199600 -2.087795 28 1 0 1.605948 -3.069793 -2.589566 29 8 0 0.071153 -0.949834 -2.888518 30 6 0 -0.146418 0.392635 -3.293794 31 6 0 1.268273 0.949085 -3.369841 32 8 0 1.933906 0.271274 -2.319251 33 1 0 1.328676 2.023250 -3.182461 34 1 0 1.731920 0.726376 -4.341977 35 1 0 -0.749012 0.933325 -2.556072 36 1 0 -0.665453 0.383936 -4.254981 37 1 0 1.947862 -1.153576 -0.069041 38 1 0 0.574639 -2.172462 -0.463752 39 1 0 -0.935187 -0.218639 -0.375517 40 1 0 0.452081 0.860873 -0.150382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563696 0.000000 3 O 2.413772 1.283649 0.000000 4 C 2.534194 1.557791 2.396075 0.000000 5 C 3.546979 2.536425 2.777987 1.393334 0.000000 6 C 4.715585 3.836458 4.167289 2.427107 1.393571 7 C 5.085918 4.370264 5.018853 2.813694 2.414777 8 C 4.438469 3.879413 4.815703 2.428229 2.774071 9 C 3.170480 2.602745 3.679133 1.397816 2.395480 10 H 3.085456 2.794920 4.017575 2.139121 3.373004 11 H 5.165765 4.752615 5.779727 3.409287 3.860218 12 H 6.132078 5.455721 6.076806 3.899265 3.401131 13 H 5.583089 4.689082 4.796888 3.407347 2.152843 14 H 3.712861 2.653495 2.375485 2.115718 1.084251 15 O 2.416849 1.601090 2.422758 2.472504 3.682657 16 C 3.684270 2.498828 2.777419 3.155670 4.063117 17 C 4.680324 3.809759 4.080707 4.583068 5.575708 18 H 4.927220 4.237499 4.778595 4.826010 5.949837 19 H 4.599661 3.979283 4.136670 5.049595 6.073905 20 H 5.654339 4.627236 4.709057 5.293039 6.120741 21 H 3.843090 2.531087 2.264116 3.367165 3.987156 22 H 4.279844 2.956714 3.312004 3.051565 3.808588 23 C 1.522704 2.543635 2.873792 3.896855 4.831590 24 C 2.590174 3.944403 4.294030 5.118379 6.009600 25 C 3.926337 5.066962 5.194424 6.407810 7.287245 26 H 4.740259 6.005789 6.170355 7.261813 8.114182 27 H 4.204598 5.119119 4.972221 6.541692 7.280128 28 H 4.215658 5.238487 5.448925 6.620910 7.630641 29 O 3.033245 4.521850 5.197102 5.450476 6.497259 30 C 3.382124 4.940478 5.676589 5.550639 6.451012 31 C 3.773451 5.267304 5.703547 5.969714 6.623439 32 O 3.030758 4.385558 4.598623 5.345785 5.970773 33 H 4.081543 5.474549 5.885331 5.949128 6.415531 34 H 4.763400 6.258482 6.630021 7.041569 7.701324 35 H 2.928631 4.405135 5.279483 4.755250 5.643360 36 H 4.388173 5.930516 6.728408 6.464597 7.401274 37 H 2.127646 2.660263 2.465061 4.105516 4.796188 38 H 2.143101 2.811927 3.206100 4.225371 5.310176 39 H 1.093484 2.196843 3.312998 2.753518 3.962813 40 H 1.094648 2.148050 2.750692 2.701693 3.371726 6 7 8 9 10 6 C 0.000000 7 C 1.392311 0.000000 8 C 2.404039 1.394222 0.000000 9 C 2.775386 2.415901 1.392325 0.000000 10 H 3.858299 3.399551 2.153903 1.083281 0.000000 11 H 3.389570 2.151610 1.086239 2.151616 2.483456 12 H 2.156267 1.085572 2.156143 3.400678 4.298616 13 H 1.086278 2.150358 3.390238 3.861646 4.944498 14 H 2.173648 3.410359 3.857511 3.361869 4.243558 15 O 4.804126 5.023563 4.208616 2.869693 2.553570 16 C 5.120067 5.427113 4.775244 3.625375 3.468442 17 C 6.592173 6.770884 5.970709 4.832513 4.409184 18 H 6.845963 6.803550 5.834785 4.760949 4.144063 19 H 7.215624 7.483870 6.673568 5.425222 4.954385 20 H 7.069048 7.289142 6.599441 5.578723 5.256234 21 H 5.153620 5.725897 5.305541 4.185266 4.237640 22 H 4.629659 4.815806 4.226625 3.314402 3.298441 23 C 6.101358 6.570142 5.919283 4.600507 4.370824 24 C 7.188417 7.587607 6.908325 5.671915 5.371098 25 C 8.538842 9.000831 8.311164 7.019605 6.657001 26 H 9.313886 9.742663 9.052510 7.812902 7.438728 27 H 8.589517 9.204758 8.639445 7.338608 7.092891 28 H 8.893129 9.267813 8.460878 7.124139 6.627093 29 O 7.528593 7.671529 6.811628 5.652775 5.161410 30 C 7.309300 7.389871 6.622947 5.662065 5.304306 31 C 7.536334 7.856751 7.321201 6.375864 6.228074 32 O 7.060856 7.566603 7.090795 6.004238 5.917470 33 H 7.194961 7.537954 7.152542 6.364958 6.371443 34 H 8.629118 8.953957 8.401444 7.443670 7.242084 35 H 6.389016 6.377941 5.609856 4.743936 4.445388 36 H 8.176174 8.130675 7.292785 6.413102 5.962795 37 H 6.141708 6.822116 6.359187 5.071181 5.020975 38 H 6.582062 6.951353 6.163478 4.784517 4.367677 39 H 4.939034 5.005573 4.111600 2.870261 2.485652 40 H 4.441966 4.914865 4.482977 3.423890 3.587898 11 12 13 14 15 11 H 0.000000 12 H 2.481696 0.000000 13 H 4.289251 2.483311 0.000000 14 H 4.943445 4.316106 2.513127 0.000000 15 O 4.843445 6.069834 5.748676 3.972371 0.000000 16 C 5.417436 6.418944 5.956380 4.222647 1.398453 17 C 6.440269 7.723533 7.447375 5.739287 2.391478 18 H 6.128189 7.706044 7.777439 6.288430 2.661068 19 H 7.181543 8.485552 8.065456 6.123047 2.670103 20 H 7.067306 8.188090 7.840867 6.218508 3.343233 21 H 6.085064 6.729862 5.851081 3.861242 2.045517 22 H 4.822446 5.724853 5.447916 4.125296 2.074272 23 C 6.618334 7.628669 6.903661 4.760466 2.988729 24 C 7.516007 8.597195 7.965952 5.956432 4.391446 25 C 8.918085 10.033227 9.289504 7.117203 5.299070 26 H 9.616868 10.743921 10.047070 7.959496 6.294397 27 H 9.343865 10.253955 9.257291 6.952371 5.473549 28 H 8.999486 10.312649 9.711157 7.530049 5.134643 29 O 7.229557 8.621470 8.397793 6.668937 4.719882 30 C 7.001218 8.247893 8.122185 6.690450 5.429110 31 C 7.855354 8.719746 8.202804 6.644919 6.069403 32 O 7.763324 8.518001 7.708005 5.827661 5.246790 33 H 7.706975 8.326426 7.768636 6.437835 6.478984 34 H 8.905586 9.808936 9.278213 7.679108 6.977864 35 H 5.966127 7.202954 7.223466 6.006072 4.967835 36 H 7.539840 8.928807 9.005919 7.708386 6.282207 37 H 7.172661 7.888654 6.823082 4.481825 3.346769 38 H 6.780531 8.019203 7.447364 5.306533 2.635490 39 H 4.644823 6.002415 5.907114 4.382537 2.510785 40 H 5.267400 5.907285 5.199600 3.470566 3.375633 16 17 18 19 20 16 C 0.000000 17 C 1.525767 0.000000 18 H 2.174255 1.094593 0.000000 19 H 2.164341 1.093646 1.768850 0.000000 20 H 2.172475 1.096793 1.775049 1.777110 0.000000 21 H 1.097612 2.167801 3.082409 2.505513 2.520322 22 H 1.107249 2.157368 2.526707 3.070619 2.479977 23 C 4.086411 4.738080 5.094492 4.306183 5.705906 24 C 5.556562 6.073278 6.314530 5.537926 7.070893 25 C 6.275771 6.519455 6.822137 5.764752 7.443285 26 H 7.328162 7.565267 7.810504 6.807771 8.504040 27 H 6.287036 6.576242 7.042004 5.782492 7.405270 28 H 6.033727 6.030473 6.255722 5.197141 6.943977 29 O 6.015594 6.420943 6.415694 5.965412 7.489103 30 C 6.795539 7.409567 7.376355 7.090525 8.483682 31 C 7.355095 8.089289 8.240470 7.700975 9.112460 32 O 6.415076 7.161945 7.466893 6.714412 8.128415 33 H 7.755804 8.646641 8.818315 8.357493 9.649784 34 H 8.242744 8.868164 9.014440 8.384085 9.890236 35 H 6.357354 7.109321 7.037057 6.949888 8.175831 36 H 7.658887 8.166088 8.024976 7.836012 9.255746 37 H 4.174476 4.907329 5.471858 4.433798 5.748062 38 H 3.628554 3.964910 4.269834 3.411280 4.956425 39 H 3.900911 4.743549 4.741661 4.741746 5.781950 40 H 4.561355 5.685674 5.964166 5.636480 6.614895 21 22 23 24 25 21 H 0.000000 22 H 1.773150 0.000000 23 C 4.086765 4.957752 0.000000 24 C 5.599501 6.420839 1.522538 0.000000 25 C 6.225369 7.263513 2.529962 1.525225 0.000000 26 H 7.301535 8.295095 3.473053 2.161106 1.092168 27 H 6.048760 7.303728 2.743817 2.156613 1.091096 28 H 6.085606 7.058139 2.807937 2.157325 1.091512 29 O 6.302824 6.789022 2.470655 1.446397 2.389458 30 C 7.082979 7.429456 3.312543 2.323451 3.457687 31 C 7.423752 8.038523 3.494011 2.325815 3.270198 32 O 6.338249 7.181812 2.427988 1.443823 2.424826 33 H 7.788996 8.336671 4.118490 3.209468 4.255547 34 H 8.292803 8.986646 4.253401 2.867551 3.333490 35 H 6.706770 6.857148 3.359190 2.836827 4.206108 36 H 8.026576 8.273480 4.299665 3.217664 4.086954 37 H 3.882125 5.073245 1.093829 2.138615 2.769972 38 H 3.761573 4.600269 1.092827 2.130625 2.696042 39 H 4.336952 4.393214 2.168298 2.908760 4.276592 40 H 4.598101 5.042449 2.156749 2.812371 4.246057 26 27 28 29 30 26 H 0.000000 27 H 1.779356 0.000000 28 H 1.775396 1.774178 0.000000 29 O 2.635628 3.344610 2.634235 0.000000 30 C 3.452896 4.302211 3.943999 1.419088 0.000000 31 C 3.100074 3.846847 4.107826 2.295793 1.522094 32 O 2.635425 2.728701 3.367990 2.298917 2.300481 33 H 4.119494 4.696520 5.134928 3.241450 2.201636 34 H 2.803088 3.927949 4.183027 2.771349 2.176747 35 H 4.390907 4.960540 4.644558 2.080741 1.095308 36 H 3.860879 5.031186 4.456581 2.046645 1.092407 37 H 3.742205 2.534776 3.184626 3.393081 4.144371 38 H 3.718195 2.976068 2.527427 2.761848 3.887002 39 H 4.998638 4.783787 4.414573 2.804022 3.084178 40 H 4.910745 4.468229 4.767721 3.304717 3.233959 31 32 33 34 35 31 C 0.000000 32 O 1.416416 0.000000 33 H 1.092057 2.044713 0.000000 34 H 1.099826 2.083108 1.785767 0.000000 35 H 2.175295 2.773526 2.428392 3.063872 0.000000 36 H 2.200491 3.242902 2.795389 2.423269 1.787485 37 H 3.972192 2.663426 4.490990 4.673204 4.220617 38 H 4.320942 3.355940 5.056080 4.978273 3.971872 39 H 3.896767 3.499974 4.246184 4.872302 2.473157 40 H 3.322480 2.692105 3.363487 4.384696 2.689836 36 37 38 39 40 36 H 0.000000 37 H 5.168700 0.000000 38 H 4.737765 1.754898 0.000000 39 H 3.935238 3.046310 2.470786 0.000000 40 H 4.280664 2.510375 3.051941 1.772158 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461130 -0.128417 -0.056741 2 6 0 -0.877799 0.501029 -0.562915 3 8 0 -0.873609 0.907817 -1.780396 4 6 0 -2.046180 -0.465258 -0.205304 5 6 0 -2.743571 -1.075743 -1.245657 6 6 0 -3.775608 -1.976616 -0.989987 7 6 0 -4.132665 -2.277946 0.321593 8 6 0 -3.450510 -1.664455 1.371427 9 6 0 -2.417352 -0.769157 1.107619 10 1 0 -1.903670 -0.269621 1.920080 11 1 0 -3.733354 -1.879427 2.397927 12 1 0 -4.938013 -2.976569 0.526059 13 1 0 -4.305040 -2.443927 -1.815408 14 1 0 -2.455547 -0.799872 -2.253892 15 8 0 -1.041520 1.677460 0.510720 16 6 0 -1.925623 2.674562 0.086669 17 6 0 -1.602462 3.984191 0.799694 18 1 0 -1.668360 3.867616 1.886065 19 1 0 -0.586213 4.308032 0.557975 20 1 0 -2.299844 4.774821 0.497178 21 1 0 -1.841392 2.800255 -1.000464 22 1 0 -2.975763 2.396790 0.301258 23 6 0 1.648373 0.756822 -0.410910 24 6 0 3.031624 0.175730 -0.151931 25 6 0 4.143322 1.173318 -0.460565 26 1 0 5.120030 0.702704 -0.328673 27 1 0 4.051417 1.526025 -1.488982 28 1 0 4.072279 2.030097 0.211954 29 8 0 3.210008 -0.245686 1.220167 30 6 0 3.171511 -1.663673 1.260674 31 6 0 3.708862 -2.048911 -0.110317 32 8 0 3.219375 -1.015381 -0.946052 33 1 0 3.327419 -3.003238 -0.479573 34 1 0 4.808378 -2.074727 -0.114072 35 1 0 2.147633 -2.025280 1.404251 36 1 0 3.799091 -2.003202 2.087848 37 1 0 1.570069 1.008600 -1.472483 38 1 0 1.568016 1.695891 0.142228 39 1 0 0.413635 -0.303862 1.021531 40 1 0 0.556885 -1.097646 -0.556421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5125911 0.2243932 0.1824505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1496.9376767755 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.20D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.06D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000478 0.000084 -0.000574 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424045438 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016737 0.000287913 -0.000343799 2 6 -0.002372212 -0.001239833 -0.000588976 3 8 0.001301833 -0.000229595 0.000764493 4 6 -0.000379482 -0.000501249 -0.000110919 5 6 -0.000053522 0.000228213 0.000465248 6 6 0.000334098 -0.000194465 -0.000198107 7 6 -0.000366580 0.000045786 -0.000060887 8 6 -0.000050198 0.000096456 0.000232918 9 6 0.000543733 0.000066673 0.000236214 10 1 -0.000266476 0.000218410 -0.000194138 11 1 0.000007247 0.000008156 -0.000106685 12 1 0.000029800 -0.000003075 0.000015519 13 1 -0.000022726 -0.000062577 0.000122123 14 1 0.000037767 0.000213217 -0.000188366 15 8 0.001156462 0.001487677 -0.000455142 16 6 0.000031053 -0.000301055 0.000592248 17 6 -0.000017570 0.000049479 -0.000032431 18 1 0.000011543 0.000041830 0.000005604 19 1 -0.000029661 -0.000014631 0.000032684 20 1 0.000004064 -0.000018686 -0.000033870 21 1 -0.000041722 0.000198672 -0.000105551 22 1 0.000042338 0.000008951 -0.000102560 23 6 0.000094621 -0.000027069 0.000371813 24 6 -0.000047787 0.000085698 0.000015855 25 6 -0.000023754 -0.000025442 0.000024612 26 1 -0.000008735 0.000009421 0.000002362 27 1 -0.000004113 0.000009128 0.000003845 28 1 0.000010873 -0.000010647 -0.000005782 29 8 0.000012281 -0.000022529 -0.000105216 30 6 -0.000014639 0.000000909 0.000020321 31 6 -0.000007550 0.000028094 0.000025447 32 8 0.000028923 -0.000063891 -0.000090254 33 1 -0.000015564 0.000008009 0.000002095 34 1 0.000012940 0.000007191 0.000001275 35 1 0.000013443 0.000001705 -0.000001411 36 1 0.000000471 -0.000005222 0.000001910 37 1 -0.000014891 -0.000022651 -0.000072621 38 1 -0.000010930 -0.000083044 -0.000090383 39 1 0.000023066 -0.000255652 0.000021618 40 1 0.000034819 -0.000020277 -0.000071106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372212 RMS 0.000368574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001856406 RMS 0.000199249 Search for a local minimum. Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.25D-05 DEPred=-6.85D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 2.0182D+00 1.9392D-01 Trust test= 9.12D-01 RLast= 6.46D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00249 0.00292 0.00374 0.00431 0.00462 Eigenvalues --- 0.00478 0.00679 0.00954 0.01197 0.01427 Eigenvalues --- 0.01564 0.02112 0.02147 0.02168 0.02178 Eigenvalues --- 0.02187 0.02207 0.02220 0.02323 0.03250 Eigenvalues --- 0.03427 0.04147 0.04740 0.04851 0.04950 Eigenvalues --- 0.05043 0.05074 0.05183 0.05542 0.05613 Eigenvalues --- 0.05707 0.05723 0.05766 0.06023 0.06110 Eigenvalues --- 0.07896 0.07950 0.08992 0.09107 0.09444 Eigenvalues --- 0.10384 0.10710 0.10974 0.11086 0.11480 Eigenvalues --- 0.11858 0.12002 0.12365 0.12744 0.13837 Eigenvalues --- 0.14788 0.15955 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16048 Eigenvalues --- 0.16195 0.16611 0.18012 0.19457 0.20377 Eigenvalues --- 0.21946 0.21990 0.22019 0.22072 0.22155 Eigenvalues --- 0.22351 0.23770 0.25702 0.27472 0.28088 Eigenvalues --- 0.28376 0.29482 0.29866 0.30087 0.30205 Eigenvalues --- 0.32804 0.33096 0.33535 0.33708 0.34012 Eigenvalues --- 0.34142 0.34259 0.34409 0.34437 0.34462 Eigenvalues --- 0.34485 0.34532 0.34562 0.34588 0.34644 Eigenvalues --- 0.34652 0.34692 0.35266 0.35271 0.35359 Eigenvalues --- 0.35626 0.35648 0.35733 0.37364 0.41040 Eigenvalues --- 0.42127 0.42157 0.42470 0.45911 0.46236 Eigenvalues --- 0.46954 0.47179 0.47732 0.74308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-7.24428283D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39902 -0.41574 -0.04030 -0.09401 0.15103 Iteration 1 RMS(Cart)= 0.02888051 RMS(Int)= 0.00035294 Iteration 2 RMS(Cart)= 0.00058510 RMS(Int)= 0.00001755 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95496 0.00028 0.00089 0.00109 0.00198 2.95694 R2 2.87749 0.00005 -0.00032 0.00029 -0.00003 2.87747 R3 2.06639 -0.00001 0.00004 0.00019 0.00023 2.06662 R4 2.06858 0.00001 0.00015 -0.00029 -0.00014 2.06845 R5 2.42574 0.00152 0.00133 0.00205 0.00339 2.42913 R6 2.94380 0.00028 0.00032 0.00109 0.00141 2.94521 R7 3.02562 -0.00186 -0.00339 -0.01373 -0.01712 3.00850 R8 2.63302 0.00040 0.00079 -0.00006 0.00072 2.63374 R9 2.64149 -0.00006 -0.00020 -0.00002 -0.00022 2.64127 R10 2.63347 -0.00020 -0.00068 0.00021 -0.00047 2.63300 R11 2.04894 -0.00002 -0.00015 0.00005 -0.00010 2.04884 R12 2.63109 0.00016 0.00054 -0.00002 0.00052 2.63160 R13 2.05277 0.00002 -0.00001 0.00006 0.00004 2.05281 R14 2.63470 -0.00017 -0.00067 0.00019 -0.00049 2.63421 R15 2.05143 -0.00001 0.00001 -0.00002 -0.00002 2.05142 R16 2.63111 0.00016 0.00050 -0.00012 0.00037 2.63149 R17 2.05269 0.00001 0.00002 0.00003 0.00005 2.05275 R18 2.04711 0.00006 -0.00008 0.00041 0.00033 2.04744 R19 2.64269 0.00033 0.00003 0.00045 0.00049 2.64318 R20 2.88328 -0.00005 0.00013 -0.00040 -0.00027 2.88302 R21 2.07419 -0.00005 -0.00012 -0.00006 -0.00018 2.07401 R22 2.09240 -0.00009 -0.00033 -0.00017 -0.00050 2.09190 R23 2.06848 -0.00002 -0.00015 0.00006 -0.00010 2.06838 R24 2.06669 -0.00003 0.00005 -0.00014 -0.00009 2.06660 R25 2.07264 -0.00002 -0.00003 -0.00009 -0.00012 2.07251 R26 2.87718 0.00010 -0.00008 0.00032 0.00024 2.87742 R27 2.06704 -0.00005 0.00011 -0.00018 -0.00007 2.06696 R28 2.06514 0.00007 0.00014 0.00008 0.00022 2.06537 R29 2.88226 -0.00001 -0.00006 -0.00003 -0.00009 2.88217 R30 2.73329 0.00004 0.00011 0.00005 0.00016 2.73345 R31 2.72843 -0.00001 -0.00016 0.00013 -0.00003 2.72840 R32 2.06390 -0.00000 -0.00002 0.00000 -0.00001 2.06388 R33 2.06187 -0.00000 0.00000 -0.00001 -0.00001 2.06186 R34 2.06266 0.00000 0.00001 0.00001 0.00001 2.06267 R35 2.68169 0.00000 0.00000 0.00003 0.00003 2.68171 R36 2.87634 0.00000 -0.00002 0.00003 0.00001 2.87636 R37 2.06983 -0.00001 -0.00000 -0.00004 -0.00004 2.06980 R38 2.06435 -0.00000 0.00000 -0.00001 -0.00001 2.06434 R39 2.67664 -0.00001 -0.00002 0.00003 0.00001 2.67665 R40 2.06369 0.00001 -0.00000 0.00003 0.00003 2.06372 R41 2.07837 0.00000 -0.00000 0.00001 0.00001 2.07838 A1 1.93725 -0.00018 -0.00030 -0.00084 -0.00113 1.93612 A2 1.92473 0.00003 0.00091 -0.00039 0.00053 1.92526 A3 1.85830 0.00014 -0.00027 0.00049 0.00022 1.85852 A4 1.93531 -0.00002 -0.00046 -0.00058 -0.00104 1.93428 A5 1.91811 0.00000 -0.00037 0.00083 0.00045 1.91856 A6 1.88795 0.00004 0.00048 0.00059 0.00108 1.88903 A7 2.01727 -0.00003 -0.00266 0.00145 -0.00112 2.01615 A8 1.89464 0.00055 0.00113 0.00005 0.00122 1.89586 A9 1.73784 -0.00009 0.00232 -0.00060 0.00161 1.73944 A10 2.00066 -0.00030 -0.00180 0.00008 -0.00162 1.99905 A11 1.98612 -0.00008 0.00158 -0.00228 -0.00065 1.98547 A12 1.79788 0.00000 0.00013 0.00119 0.00125 1.79913 A13 2.06664 -0.00031 -0.00141 0.00049 -0.00094 2.06570 A14 2.15273 0.00061 0.00185 -0.00006 0.00177 2.15450 A15 2.06366 -0.00030 -0.00045 -0.00036 -0.00081 2.06285 A16 2.11405 0.00012 0.00013 0.00004 0.00022 2.11426 A17 2.03742 0.00001 0.00105 -0.00099 0.00009 2.03751 A18 2.13153 -0.00013 -0.00122 0.00094 -0.00026 2.13127 A19 2.09746 0.00009 0.00016 0.00026 0.00042 2.09788 A20 2.09397 -0.00004 0.00007 -0.00016 -0.00009 2.09388 A21 2.09175 -0.00005 -0.00023 -0.00011 -0.00033 2.09142 A22 2.08131 -0.00014 -0.00017 -0.00033 -0.00050 2.08081 A23 2.10245 0.00004 0.00006 0.00010 0.00016 2.10260 A24 2.09940 0.00010 0.00012 0.00024 0.00035 2.09975 A25 2.09825 0.00008 0.00010 -0.00003 0.00008 2.09833 A26 2.09104 0.00002 -0.00015 0.00028 0.00013 2.09117 A27 2.09385 -0.00009 0.00005 -0.00024 -0.00019 2.09366 A28 2.11157 0.00015 0.00019 0.00042 0.00062 2.11220 A29 2.06949 0.00025 0.00038 0.00092 0.00129 2.07079 A30 2.10166 -0.00039 -0.00052 -0.00127 -0.00180 2.09987 A31 1.96623 -0.00042 0.00550 -0.00321 0.00229 1.96851 A32 1.91388 0.00001 -0.00103 -0.00005 -0.00108 1.91280 A33 1.91078 -0.00016 0.00192 -0.00307 -0.00115 1.90963 A34 1.94116 -0.00003 0.00121 -0.00171 -0.00051 1.94066 A35 1.92657 0.00021 -0.00005 0.00194 0.00190 1.92847 A36 1.90248 0.00001 -0.00051 0.00121 0.00071 1.90319 A37 1.86864 -0.00004 -0.00157 0.00176 0.00020 1.86884 A38 1.93869 -0.00007 -0.00057 0.00004 -0.00053 1.93816 A39 1.92590 0.00005 0.00040 0.00012 0.00052 1.92642 A40 1.93389 0.00005 -0.00006 -0.00011 -0.00016 1.93373 A41 1.88267 0.00001 -0.00007 0.00013 0.00006 1.88273 A42 1.88835 0.00001 0.00021 -0.00006 0.00015 1.88850 A43 1.89275 -0.00004 0.00009 -0.00012 -0.00003 1.89272 A44 2.03412 -0.00006 0.00039 -0.00041 -0.00001 2.03410 A45 1.87941 0.00006 -0.00047 0.00039 -0.00009 1.87932 A46 1.90128 0.00007 0.00022 0.00059 0.00081 1.90209 A47 1.89438 -0.00001 0.00004 0.00010 0.00014 1.89452 A48 1.88459 -0.00006 -0.00061 -0.00036 -0.00096 1.88363 A49 1.86311 0.00000 0.00045 -0.00031 0.00014 1.86325 A50 1.95859 -0.00004 0.00000 -0.00028 -0.00028 1.95831 A51 1.96558 0.00005 -0.00004 0.00045 0.00041 1.96599 A52 1.91712 0.00002 0.00008 0.00027 0.00034 1.91746 A53 1.86777 -0.00001 0.00004 -0.00023 -0.00020 1.86758 A54 1.91081 0.00001 -0.00011 -0.00011 -0.00022 1.91060 A55 1.83938 -0.00002 0.00003 -0.00011 -0.00008 1.83930 A56 1.92362 -0.00002 -0.00007 -0.00013 -0.00020 1.92342 A57 1.91853 -0.00002 -0.00006 -0.00012 -0.00018 1.91835 A58 1.91908 0.00003 0.00010 0.00019 0.00029 1.91937 A59 1.90545 0.00001 -0.00000 0.00004 0.00004 1.90549 A60 1.89867 -0.00000 0.00000 0.00004 0.00004 1.89872 A61 1.89813 -0.00000 0.00003 -0.00002 0.00001 1.89814 A62 1.89111 -0.00001 -0.00008 -0.00015 -0.00022 1.89088 A63 1.79016 0.00001 0.00005 0.00001 0.00005 1.79022 A64 1.93798 -0.00000 -0.00007 0.00007 0.00001 1.93798 A65 1.89294 -0.00000 0.00003 -0.00008 -0.00005 1.89288 A66 1.94392 -0.00000 -0.00002 -0.00002 -0.00004 1.94387 A67 1.98292 -0.00001 0.00001 -0.00003 -0.00002 1.98289 A68 1.91257 0.00001 0.00000 0.00006 0.00006 1.91263 A69 1.79751 -0.00001 0.00005 0.00013 0.00018 1.79769 A70 1.98496 -0.00000 -0.00004 -0.00010 -0.00014 1.98482 A71 1.94116 0.00000 0.00000 0.00001 0.00002 1.94117 A72 1.89382 0.00001 -0.00001 0.00013 0.00012 1.89394 A73 1.93970 -0.00001 -0.00000 -0.00014 -0.00014 1.93956 A74 1.90448 -0.00000 0.00000 -0.00003 -0.00002 1.90445 A75 1.89903 0.00003 0.00008 0.00033 0.00041 1.89945 D1 0.83995 -0.00006 0.00175 -0.00320 -0.00146 0.83849 D2 3.11578 -0.00001 -0.00170 -0.00182 -0.00355 3.11223 D3 -1.29461 0.00011 -0.00047 -0.00075 -0.00119 -1.29579 D4 2.99179 -0.00019 0.00161 -0.00481 -0.00319 2.98860 D5 -1.01557 -0.00014 -0.00184 -0.00342 -0.00528 -1.02085 D6 0.85724 -0.00002 -0.00061 -0.00235 -0.00293 0.85431 D7 -1.24715 -0.00005 0.00253 -0.00403 -0.00150 -1.24866 D8 1.02868 -0.00000 -0.00092 -0.00264 -0.00360 1.02508 D9 2.90148 0.00012 0.00032 -0.00158 -0.00124 2.90024 D10 -2.99718 -0.00007 -0.00017 -0.00083 -0.00100 -2.99818 D11 -0.86503 -0.00008 -0.00022 -0.00068 -0.00090 -0.86593 D12 1.14930 -0.00001 0.00018 -0.00053 -0.00036 1.14894 D13 1.14025 0.00003 -0.00083 0.00068 -0.00015 1.14010 D14 -3.01078 0.00002 -0.00088 0.00083 -0.00005 -3.01083 D15 -0.99645 0.00009 -0.00049 0.00097 0.00049 -0.99596 D16 -0.94621 -0.00001 -0.00091 -0.00022 -0.00113 -0.94734 D17 1.18595 -0.00002 -0.00096 -0.00007 -0.00103 1.18492 D18 -3.08291 0.00005 -0.00057 0.00007 -0.00049 -3.08340 D19 -1.99407 -0.00016 -0.04156 -0.00355 -0.04504 -2.03912 D20 1.12834 -0.00014 -0.04471 0.00090 -0.04374 1.08460 D21 0.29082 0.00003 -0.04542 -0.00143 -0.04686 0.24396 D22 -2.86995 0.00005 -0.04857 0.00303 -0.04555 -2.91551 D23 2.45781 -0.00024 -0.04429 -0.00339 -0.04773 2.41008 D24 -0.70296 -0.00022 -0.04743 0.00107 -0.04642 -0.74938 D25 2.81693 -0.00015 -0.01104 0.00101 -0.01000 2.80693 D26 0.66027 -0.00001 -0.01014 0.00079 -0.00937 0.65090 D27 -1.51626 0.00041 -0.00905 0.00120 -0.00786 -1.52412 D28 3.11218 0.00012 -0.00059 0.00447 0.00389 3.11606 D29 -0.04948 0.00016 0.00244 0.00419 0.00662 -0.04286 D30 -0.01123 0.00009 0.00237 0.00024 0.00262 -0.00861 D31 3.11030 0.00013 0.00540 -0.00003 0.00535 3.11565 D32 -3.11532 -0.00008 0.00180 -0.00437 -0.00258 -3.11789 D33 0.05851 -0.00016 -0.00018 -0.00692 -0.00708 0.05143 D34 0.00713 -0.00006 -0.00134 0.00008 -0.00127 0.00586 D35 -3.10223 -0.00014 -0.00332 -0.00246 -0.00578 -3.10800 D36 0.00539 -0.00005 -0.00170 -0.00002 -0.00170 0.00368 D37 -3.13855 -0.00008 -0.00003 -0.00234 -0.00236 -3.14090 D38 -3.11505 -0.00009 -0.00487 0.00029 -0.00459 -3.11964 D39 0.02420 -0.00012 -0.00320 -0.00202 -0.00524 0.01896 D40 0.00478 -0.00002 -0.00009 -0.00052 -0.00061 0.00417 D41 3.13811 0.00001 0.00173 -0.00061 0.00113 3.13924 D42 -3.13448 0.00001 -0.00175 0.00179 0.00004 -3.13444 D43 -0.00114 0.00004 0.00007 0.00171 0.00178 0.00064 D44 -0.00882 0.00005 0.00109 0.00085 0.00194 -0.00688 D45 3.12262 0.00009 0.00158 0.00191 0.00350 3.12611 D46 3.14102 0.00001 -0.00073 0.00093 0.00020 3.14122 D47 -0.01073 0.00006 -0.00023 0.00199 0.00176 -0.00897 D48 0.00284 -0.00001 -0.00036 -0.00063 -0.00100 0.00184 D49 3.11160 0.00008 0.00163 0.00200 0.00364 3.11524 D50 -3.12858 -0.00005 -0.00085 -0.00170 -0.00256 -3.13114 D51 -0.01982 0.00004 0.00114 0.00093 0.00208 -0.01774 D52 -2.71961 -0.00005 -0.00523 0.00519 -0.00003 -2.71964 D53 -0.60351 0.00012 -0.00471 0.00561 0.00091 -0.60260 D54 1.45801 -0.00004 -0.00469 0.00481 0.00012 1.45813 D55 -1.02010 -0.00001 0.00034 0.00036 0.00070 -1.01941 D56 1.06698 -0.00001 0.00015 0.00062 0.00077 1.06775 D57 -3.11960 -0.00000 0.00049 0.00048 0.00097 -3.11864 D58 -3.12666 0.00005 -0.00135 0.00297 0.00161 -3.12504 D59 -1.03958 0.00004 -0.00154 0.00324 0.00169 -1.03788 D60 1.05703 0.00005 -0.00120 0.00309 0.00188 1.05891 D61 1.10875 -0.00004 0.00085 -0.00102 -0.00016 1.10860 D62 -3.08735 -0.00004 0.00067 -0.00075 -0.00008 -3.08743 D63 -0.99075 -0.00003 0.00100 -0.00089 0.00011 -0.99063 D64 -3.08059 0.00001 0.00025 -0.00039 -0.00014 -3.08073 D65 -0.97154 -0.00001 0.00027 -0.00057 -0.00031 -0.97184 D66 1.07273 0.00002 0.00033 -0.00025 0.00008 1.07281 D67 1.07830 -0.00002 0.00057 -0.00069 -0.00013 1.07817 D68 -3.09583 -0.00003 0.00058 -0.00087 -0.00029 -3.09612 D69 -1.05157 -0.00001 0.00065 -0.00055 0.00009 -1.05147 D70 -0.93520 0.00002 0.00034 -0.00019 0.00014 -0.93506 D71 1.17385 0.00000 0.00036 -0.00037 -0.00002 1.17383 D72 -3.06507 0.00002 0.00042 -0.00005 0.00036 -3.06470 D73 -3.07511 0.00001 -0.00032 -0.00016 -0.00048 -3.07559 D74 -0.97405 0.00000 -0.00040 -0.00027 -0.00068 -0.97473 D75 1.11507 0.00001 -0.00034 -0.00025 -0.00059 1.11448 D76 1.04352 -0.00001 -0.00030 -0.00039 -0.00068 1.04284 D77 -3.13861 -0.00002 -0.00038 -0.00050 -0.00088 -3.13949 D78 -1.04948 -0.00002 -0.00032 -0.00048 -0.00079 -1.05027 D79 -0.94165 0.00001 -0.00030 -0.00009 -0.00039 -0.94204 D80 1.15940 0.00000 -0.00038 -0.00020 -0.00058 1.15882 D81 -3.03465 0.00001 -0.00032 -0.00018 -0.00050 -3.03515 D82 1.84884 0.00001 -0.00018 -0.00176 -0.00194 1.84690 D83 -2.27408 -0.00002 -0.00018 -0.00198 -0.00216 -2.27624 D84 -0.24103 -0.00003 -0.00027 -0.00227 -0.00253 -0.24357 D85 -2.28524 -0.00002 0.00041 0.00195 0.00236 -2.28288 D86 1.83988 0.00002 0.00043 0.00220 0.00263 1.84251 D87 -0.16359 0.00004 0.00042 0.00257 0.00299 -0.16060 D88 0.51617 0.00002 0.00003 0.00114 0.00117 0.51734 D89 -1.56201 0.00002 0.00006 0.00113 0.00119 -1.56082 D90 2.61874 0.00001 0.00007 0.00107 0.00115 2.61989 D91 -0.59897 0.00001 0.00022 0.00047 0.00068 -0.59829 D92 -2.64468 -0.00000 0.00022 0.00028 0.00050 -2.64418 D93 1.47997 -0.00000 0.00024 0.00038 0.00062 1.48059 D94 1.47505 0.00001 0.00015 0.00055 0.00070 1.47575 D95 -0.57066 -0.00000 0.00015 0.00036 0.00052 -0.57014 D96 -2.72920 -0.00000 0.00018 0.00046 0.00064 -2.72855 D97 -2.63818 0.00001 0.00014 0.00058 0.00072 -2.63746 D98 1.59928 -0.00000 0.00015 0.00039 0.00054 1.59983 D99 -0.55925 -0.00000 0.00017 0.00050 0.00067 -0.55858 D100 0.46950 -0.00003 -0.00039 -0.00188 -0.00228 0.46723 D101 2.57867 -0.00003 -0.00042 -0.00187 -0.00229 2.57639 D102 -1.61044 -0.00002 -0.00042 -0.00191 -0.00233 -1.61277 Item Value Threshold Converged? Maximum Force 0.001856 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.150305 0.001800 NO RMS Displacement 0.028919 0.001200 NO Predicted change in Energy=-3.297319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069689 -0.149749 0.033843 2 6 0 0.035379 -0.324199 1.588454 3 8 0 1.182336 -0.428180 2.159448 4 6 0 -0.891013 0.774104 2.192242 5 6 0 -0.327899 1.716182 3.051217 6 6 0 -1.096046 2.741047 3.599802 7 6 0 -2.452225 2.838073 3.298715 8 6 0 -3.029562 1.896500 2.448268 9 6 0 -2.254261 0.877130 1.901540 10 1 0 -2.706428 0.130325 1.259895 11 1 0 -4.089638 1.954542 2.218383 12 1 0 -3.055303 3.633492 3.725390 13 1 0 -0.637422 3.465568 4.266723 14 1 0 0.725415 1.599545 3.280161 15 8 0 -0.853440 -1.641107 1.690023 16 6 0 -0.717162 -2.293142 2.919929 17 6 0 -1.069594 -3.768709 2.758585 18 1 0 -2.090788 -3.890276 2.383879 19 1 0 -0.391489 -4.246425 2.045903 20 1 0 -0.991714 -4.294758 3.717760 21 1 0 0.313639 -2.181421 3.279805 22 1 0 -1.379193 -1.845286 3.685797 23 6 0 0.995550 -1.174033 -0.608191 24 6 0 1.276522 -1.000000 -2.094553 25 6 0 2.143288 -2.123975 -2.652732 26 1 0 2.379831 -1.932492 -3.701634 27 1 0 3.071263 -2.195406 -2.083314 28 1 0 1.612776 -3.075119 -2.579957 29 8 0 0.068360 -0.963103 -2.889090 30 6 0 -0.156425 0.377103 -3.297952 31 6 0 1.255323 0.940588 -3.376988 32 8 0 1.925919 0.268615 -2.325794 33 1 0 1.310307 2.015510 -3.192200 34 1 0 1.718936 0.718058 -4.349185 35 1 0 -0.761016 0.916817 -2.561178 36 1 0 -0.676315 0.362988 -4.258607 37 1 0 1.946638 -1.146227 -0.068715 38 1 0 0.578049 -2.173092 -0.459518 39 1 0 -0.940133 -0.225744 -0.379027 40 1 0 0.442545 0.861498 -0.157085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564745 0.000000 3 O 2.415306 1.285441 0.000000 4 C 2.536758 1.558535 2.396944 0.000000 5 C 3.569920 2.536691 2.770262 1.393717 0.000000 6 C 4.736212 3.836845 4.160486 2.427371 1.393321 7 C 5.093773 4.371857 5.017606 2.814539 2.415089 8 C 4.429666 3.881320 4.819506 2.428727 2.773995 9 C 3.153334 2.604547 3.685180 1.397700 2.395127 10 H 3.047699 2.798580 4.030336 2.139966 3.373600 11 H 5.147840 4.754496 5.785719 3.409592 3.860195 12 H 6.140522 5.457301 6.075108 3.900102 3.401370 13 H 5.611400 4.689150 4.786795 3.407603 2.152583 14 H 3.745476 2.653077 2.361449 2.116072 1.084200 15 O 2.412311 1.592030 2.415768 2.467160 3.660660 16 C 3.680049 2.493167 2.768485 3.157175 4.030315 17 C 4.671087 3.801949 4.072995 4.581460 5.542542 18 H 4.917507 4.227315 4.769677 4.820023 5.914853 19 H 4.587354 3.971817 4.131442 5.047440 6.047097 20 H 5.646142 4.621061 4.701623 5.294403 6.084104 21 H 3.837119 2.527326 2.254705 3.371811 3.956657 22 H 4.279121 2.951875 3.301419 3.054542 3.767222 23 C 1.522689 2.543500 2.872457 3.898305 4.847280 24 C 2.590259 3.944830 4.293294 5.120768 6.035790 25 C 3.926202 5.066570 5.191938 6.409339 7.306751 26 H 4.740118 6.005672 6.168406 7.263736 8.139142 27 H 4.204344 5.118583 4.969121 6.542019 7.295083 28 H 4.215549 5.237498 5.445504 6.622640 7.644142 29 O 3.033987 4.523016 5.197577 5.455109 6.528616 30 C 3.380763 4.940200 5.676616 5.553329 6.491108 31 C 3.772046 5.267216 5.703593 5.970829 6.665580 32 O 3.031255 4.387130 4.599547 5.348203 6.007279 33 H 4.078582 5.473055 5.884567 5.948035 6.461701 34 H 4.762777 6.259091 6.630543 7.043100 7.742851 35 H 2.926049 4.403840 5.279198 4.757338 5.685556 36 H 4.386860 5.930164 6.728443 6.467501 7.442181 37 H 2.127540 2.659859 2.462612 4.105102 4.806338 38 H 2.143771 2.811954 3.204507 4.227995 5.317185 39 H 1.093607 2.198248 3.315072 2.759263 3.989045 40 H 1.094576 2.149085 2.752614 2.702842 3.408412 6 7 8 9 10 6 C 0.000000 7 C 1.392584 0.000000 8 C 2.403701 1.393965 0.000000 9 C 2.774841 2.415902 1.392522 0.000000 10 H 3.858026 3.399015 2.153141 1.083458 0.000000 11 H 3.389469 2.151479 1.086267 2.151700 2.481881 12 H 2.156599 1.085563 2.156118 3.400827 4.297971 13 H 1.086301 2.150419 3.389851 3.861123 4.944254 14 H 2.173227 3.410527 3.857471 3.361688 4.244718 15 O 4.786375 5.020663 4.221979 2.889387 2.599336 16 C 5.094001 5.429852 4.808613 3.667481 3.547688 17 C 6.563937 6.771482 6.002696 4.870501 4.486398 18 H 6.814868 6.799870 5.862782 4.794532 4.219904 19 H 7.192758 7.483734 6.697526 5.453584 5.013251 20 H 7.037567 7.292871 6.640490 5.625043 5.344409 21 H 5.130332 5.731116 5.338342 4.224744 4.306393 22 H 4.595870 4.820278 4.272723 3.370589 3.398469 23 C 6.116357 6.576326 5.913682 4.589912 4.346923 24 C 7.214582 7.597480 6.897049 5.653212 5.328588 25 C 8.558966 9.008906 8.303180 7.006173 6.626482 26 H 9.339950 9.752535 9.041239 7.795149 7.398785 27 H 8.604234 9.209293 8.631280 7.326715 7.068790 28 H 8.908138 9.276252 8.458802 7.117448 6.608696 29 O 7.561897 7.687081 6.801605 5.633042 5.109707 30 C 7.351879 7.405612 6.601706 5.629002 5.228517 31 C 7.579326 7.868378 7.294355 6.339090 6.152453 32 O 7.096329 7.576633 7.070959 5.976165 5.859602 33 H 7.242115 7.547532 7.117830 6.320462 6.285637 34 H 8.671967 8.965681 8.375101 7.408317 7.168756 35 H 6.434107 6.394510 5.585752 4.706082 4.359334 36 H 8.221066 8.148191 7.271286 6.379786 5.884671 37 H 6.150353 6.823799 6.352634 5.061959 5.004579 38 H 6.590102 6.958352 6.166981 4.785440 4.364620 39 H 4.965605 5.019878 4.106486 2.853813 2.435703 40 H 4.473720 4.922306 4.462580 3.392778 3.529657 11 12 13 14 15 11 H 0.000000 12 H 2.481893 0.000000 13 H 4.289136 2.483422 0.000000 14 H 4.943494 4.316133 2.512504 0.000000 15 O 4.866295 6.067315 5.724000 3.939942 0.000000 16 C 5.468874 6.421890 5.914640 4.166991 1.398710 17 C 6.493695 7.724657 7.402433 5.684386 2.390656 18 H 6.179375 7.703053 7.730835 6.234778 2.659178 19 H 7.222052 8.485851 8.029157 6.078341 2.669781 20 H 7.134354 8.192411 7.787782 6.154903 3.342559 21 H 6.133649 6.735097 5.810940 3.803323 2.044852 22 H 4.892699 5.729566 5.393781 4.057188 2.073938 23 C 6.605803 7.635550 6.925120 4.783826 2.986421 24 C 7.491756 8.608466 8.004394 5.995741 4.389849 25 C 8.900080 10.042620 9.319560 7.146621 5.298401 26 H 9.592167 10.755536 10.086506 7.997365 6.293561 27 H 9.327656 10.259235 9.280299 6.976498 5.472533 28 H 8.991055 10.322491 9.732472 7.548568 5.135303 29 O 7.203324 8.639288 8.444934 6.712566 4.719923 30 C 6.956179 8.266493 8.185004 6.748599 5.425762 31 C 7.804158 8.733671 8.269482 6.710638 6.065198 32 O 7.725207 8.529467 7.762249 5.885518 5.243916 33 H 7.644445 8.338434 7.844225 6.512034 6.472152 34 H 8.854455 9.823028 9.345326 7.744097 6.975300 35 H 5.916147 7.222535 7.289145 6.066040 4.962280 36 H 7.492344 8.949860 9.072418 7.767042 6.279647 37 H 7.161160 7.890524 6.836816 4.499514 3.343426 38 H 6.782022 8.026900 7.457159 5.314105 2.636797 39 H 4.628128 6.017797 5.941415 4.415358 2.508333 40 H 5.232425 5.915447 5.245721 3.526952 3.369631 16 17 18 19 20 16 C 0.000000 17 C 1.525626 0.000000 18 H 2.173714 1.094541 0.000000 19 H 2.164555 1.093597 1.768810 0.000000 20 H 2.172183 1.096727 1.775051 1.776995 0.000000 21 H 1.097517 2.168983 3.082878 2.506783 2.522289 22 H 1.106984 2.157575 2.526527 3.070876 2.480136 23 C 4.078409 4.725711 5.084874 4.290418 5.692275 24 C 5.549056 6.059947 6.304667 5.519503 7.055729 25 C 6.266206 6.504622 6.812831 5.745176 7.424533 26 H 7.318916 7.550143 7.800822 6.787391 8.484988 27 H 6.276477 6.562467 7.033859 5.766087 7.386983 28 H 6.024022 6.014665 6.246642 5.175674 6.923302 29 O 6.010886 6.408010 6.405815 5.945234 7.474901 30 C 6.790190 7.396166 7.364475 7.070294 8.470195 31 C 7.348393 8.076383 8.229295 7.682762 9.099092 32 O 6.408283 7.150104 7.457301 6.698335 8.115510 33 H 7.748112 8.633247 8.805590 8.339404 9.636717 34 H 8.236621 8.855923 9.004715 8.366429 9.876819 35 H 6.352030 7.095720 7.023533 6.929704 8.163258 36 H 7.654284 8.152703 8.013339 7.815027 9.242104 37 H 4.164521 4.895783 5.463134 4.421501 5.734505 38 H 3.621139 3.951824 4.261024 3.393501 4.941181 39 H 3.899610 4.734339 4.731432 4.727279 5.774357 40 H 4.556829 5.676840 5.954295 5.624913 6.607458 21 22 23 24 25 21 H 0.000000 22 H 1.772991 0.000000 23 C 4.073862 4.952607 0.000000 24 C 5.586289 6.417147 1.522664 0.000000 25 C 6.208535 7.256892 2.529791 1.525178 0.000000 26 H 7.285027 8.289271 3.472878 2.160912 1.092161 27 H 6.030567 7.294641 2.743679 2.156436 1.091089 28 H 6.068217 7.051527 2.807660 2.157500 1.091520 29 O 6.292831 6.789904 2.471168 1.446480 2.389313 30 C 7.073465 7.430137 3.311779 2.323342 3.458379 31 C 7.412598 8.036461 3.493614 2.326149 3.271785 32 O 6.326521 7.178549 2.428370 1.443805 2.424588 33 H 7.777817 8.333427 4.116959 3.209247 4.256785 34 H 8.281506 8.984992 4.254214 2.868941 3.336943 35 H 6.698585 6.858283 3.357280 2.836104 4.205922 36 H 8.017586 8.275510 4.299197 3.217831 4.088274 37 H 3.866640 5.064208 1.093790 2.138798 2.769802 38 H 3.748670 4.595856 1.092946 2.130105 2.694915 39 H 4.334013 4.397554 2.167633 2.907931 4.275570 40 H 4.592188 5.041146 2.157011 2.813267 4.246626 26 27 28 29 30 26 H 0.000000 27 H 1.779371 0.000000 28 H 1.775424 1.774186 0.000000 29 O 2.634927 3.344438 2.634653 0.000000 30 C 3.453952 4.302455 3.945051 1.419102 0.000000 31 C 3.102338 3.847816 4.109615 2.295858 1.522102 32 O 2.635118 2.728004 3.367969 2.298903 2.300656 33 H 4.121907 4.697063 5.136227 3.241364 2.201559 34 H 2.807405 3.930806 4.186841 2.771747 2.176768 35 H 4.391369 4.959904 4.644437 2.080742 1.095289 36 H 3.862574 5.032059 4.458518 2.046615 1.092402 37 H 3.742188 2.534594 3.184089 3.393519 4.143836 38 H 3.716937 2.975454 2.525979 2.761643 3.885828 39 H 4.997486 4.782830 4.413658 2.803778 3.081842 40 H 4.911546 4.468241 4.768302 3.306513 3.233953 31 32 33 34 35 31 C 0.000000 32 O 1.416424 0.000000 33 H 1.092074 2.044817 0.000000 34 H 1.099829 2.083016 1.785769 0.000000 35 H 2.175255 2.774021 2.428105 3.063762 0.000000 36 H 2.200477 3.242884 2.795482 2.423120 1.787503 37 H 3.972075 2.663947 4.489727 4.674381 4.218994 38 H 4.320339 3.355841 5.054516 4.978944 3.969585 39 H 3.894628 3.499793 4.242834 4.870685 2.469678 40 H 3.321843 2.693549 3.361053 4.384456 2.689104 36 37 38 39 40 36 H 0.000000 37 H 5.168443 0.000000 38 H 4.736898 1.755054 0.000000 39 H 3.932855 3.045821 2.470531 0.000000 40 H 4.280519 2.510192 3.052632 1.772894 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461887 -0.130182 -0.054162 2 6 0 -0.878662 0.504807 -0.552301 3 8 0 -0.876393 0.919686 -1.768947 4 6 0 -2.048692 -0.462866 -0.200635 5 6 0 -2.783543 -1.020203 -1.245535 6 6 0 -3.821985 -1.915743 -0.998575 7 6 0 -4.147446 -2.267644 0.308915 8 6 0 -3.426160 -1.709947 1.363362 9 6 0 -2.387613 -0.818140 1.107982 10 1 0 -1.842019 -0.365054 1.927080 11 1 0 -3.681285 -1.966542 2.387592 12 1 0 -4.957090 -2.963271 0.506463 13 1 0 -4.381984 -2.339273 -1.827474 14 1 0 -2.517001 -0.709413 -2.249455 15 8 0 -1.038421 1.668802 0.522014 16 6 0 -1.912814 2.676765 0.102686 17 6 0 -1.580612 3.976902 0.828512 18 1 0 -1.651054 3.850505 1.913446 19 1 0 -0.560991 4.294584 0.593127 20 1 0 -2.270403 4.776025 0.531192 21 1 0 -1.823063 2.809125 -0.983117 22 1 0 -2.965604 2.405505 0.311174 23 6 0 1.648350 0.755866 -0.408856 24 6 0 3.032295 0.172729 -0.157554 25 6 0 4.143160 1.171160 -0.466232 26 1 0 5.120081 0.699566 -0.339585 27 1 0 4.047672 1.527636 -1.493014 28 1 0 4.074946 2.025521 0.209660 29 8 0 3.216208 -0.254648 1.212055 30 6 0 3.174412 -1.672710 1.246752 31 6 0 3.705888 -2.053558 -0.127759 32 8 0 3.216822 -1.014979 -0.957474 33 1 0 3.320312 -3.005204 -0.499682 34 1 0 4.805305 -2.082657 -0.135438 35 1 0 2.150198 -2.032445 1.392478 36 1 0 3.804162 -2.017173 2.070222 37 1 0 1.566121 1.012378 -1.468958 38 1 0 1.571732 1.692665 0.148877 39 1 0 0.419305 -0.309844 1.023745 40 1 0 0.554153 -1.096930 -0.559120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5140791 0.2240489 0.1823599 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.0876292437 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.23D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.21D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 -0.004786 -0.001458 0.001259 Ang= -0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424086629 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185047 0.000360079 0.000011901 2 6 -0.001444618 -0.000949609 -0.000633967 3 8 0.000867710 0.000077860 0.000276305 4 6 0.000113657 -0.000042251 0.000258587 5 6 -0.000222578 0.000198797 0.000294902 6 6 0.000000544 -0.000101221 -0.000047668 7 6 -0.000046334 0.000087622 -0.000003657 8 6 -0.000131629 -0.000092246 -0.000003736 9 6 0.000555768 -0.000070093 0.000102992 10 1 -0.000369775 0.000140240 0.000049551 11 1 0.000016689 -0.000018733 -0.000072464 12 1 0.000012523 -0.000020783 0.000017005 13 1 -0.000005999 -0.000021637 0.000061984 14 1 0.000065907 0.000023659 -0.000275391 15 8 0.000333584 0.000786833 -0.000606655 16 6 0.000062962 -0.000350535 0.000771662 17 6 -0.000045396 0.000133939 0.000017719 18 1 -0.000008813 -0.000003087 0.000006294 19 1 0.000000115 -0.000000058 0.000016629 20 1 -0.000000474 -0.000029049 -0.000020874 21 1 -0.000122578 0.000099017 -0.000111279 22 1 -0.000027156 0.000000645 -0.000058932 23 6 0.000080430 0.000017934 0.000206617 24 6 -0.000045132 0.000039429 -0.000018079 25 6 0.000002671 -0.000019851 -0.000001116 26 1 0.000001071 -0.000000027 -0.000001487 27 1 0.000001428 -0.000000515 -0.000000027 28 1 0.000003454 0.000000501 -0.000000894 29 8 0.000022191 0.000001772 -0.000045181 30 6 -0.000018686 -0.000015123 0.000024987 31 6 0.000004169 0.000002448 0.000018591 32 8 0.000026480 -0.000025459 -0.000053838 33 1 -0.000011827 0.000003853 0.000004754 34 1 0.000010072 0.000008021 0.000003269 35 1 0.000007591 0.000009613 -0.000002975 36 1 0.000000288 -0.000005371 0.000002130 37 1 -0.000007310 -0.000024659 -0.000063097 38 1 -0.000017978 -0.000003683 -0.000032782 39 1 0.000126712 -0.000168830 0.000064884 40 1 0.000025222 -0.000029442 -0.000156664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444618 RMS 0.000246620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890645 RMS 0.000128723 Search for a local minimum. Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.12D-05 DEPred=-3.30D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.0182D+00 3.5115D-01 Trust test= 1.25D+00 RLast= 1.17D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00248 0.00292 0.00373 0.00432 0.00462 Eigenvalues --- 0.00478 0.00893 0.00950 0.01155 0.01427 Eigenvalues --- 0.01590 0.02141 0.02145 0.02163 0.02175 Eigenvalues --- 0.02186 0.02194 0.02216 0.02380 0.02964 Eigenvalues --- 0.03301 0.03732 0.04740 0.04850 0.04955 Eigenvalues --- 0.05044 0.05074 0.05178 0.05546 0.05611 Eigenvalues --- 0.05707 0.05724 0.05765 0.05996 0.06110 Eigenvalues --- 0.07894 0.08003 0.09006 0.09107 0.09655 Eigenvalues --- 0.10384 0.10796 0.10975 0.11087 0.11445 Eigenvalues --- 0.11695 0.12004 0.12061 0.12713 0.13798 Eigenvalues --- 0.14783 0.15883 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16019 Eigenvalues --- 0.16100 0.16486 0.18459 0.19449 0.20113 Eigenvalues --- 0.21937 0.21993 0.22000 0.22077 0.22156 Eigenvalues --- 0.22358 0.23567 0.25619 0.27501 0.28066 Eigenvalues --- 0.28377 0.29496 0.29859 0.30086 0.30194 Eigenvalues --- 0.31594 0.32808 0.33219 0.33709 0.34011 Eigenvalues --- 0.34142 0.34252 0.34413 0.34440 0.34449 Eigenvalues --- 0.34474 0.34526 0.34536 0.34562 0.34588 Eigenvalues --- 0.34649 0.34692 0.35265 0.35270 0.35359 Eigenvalues --- 0.35627 0.35647 0.35739 0.37364 0.41039 Eigenvalues --- 0.42129 0.42156 0.42436 0.45862 0.46239 Eigenvalues --- 0.46953 0.47304 0.47551 0.72369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-3.13014463D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21874 0.39451 -0.55281 -0.53057 0.30873 RFO-DIIS coefs: 0.16139 Iteration 1 RMS(Cart)= 0.00999165 RMS(Int)= 0.00004333 Iteration 2 RMS(Cart)= 0.00004741 RMS(Int)= 0.00003050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95694 0.00006 0.00334 -0.00199 0.00135 2.95829 R2 2.87747 0.00003 -0.00028 0.00046 0.00019 2.87765 R3 2.06662 -0.00013 -0.00035 0.00021 -0.00014 2.06647 R4 2.06845 0.00001 0.00013 -0.00026 -0.00013 2.06832 R5 2.42913 0.00089 0.00265 0.00057 0.00322 2.43235 R6 2.94521 0.00021 0.00186 -0.00008 0.00178 2.94699 R7 3.00850 -0.00063 -0.01214 -0.00166 -0.01380 2.99470 R8 2.63374 0.00007 0.00008 0.00026 0.00033 2.63408 R9 2.64127 -0.00005 -0.00011 -0.00012 -0.00024 2.64103 R10 2.63300 -0.00003 -0.00009 -0.00014 -0.00023 2.63276 R11 2.04884 0.00000 -0.00008 0.00010 0.00002 2.04887 R12 2.63160 -0.00000 0.00032 -0.00016 0.00016 2.63176 R13 2.05281 0.00002 0.00005 0.00003 0.00008 2.05289 R14 2.63421 -0.00001 -0.00039 0.00029 -0.00009 2.63412 R15 2.05142 -0.00002 0.00001 -0.00007 -0.00006 2.05136 R16 2.63149 -0.00002 -0.00011 0.00023 0.00013 2.63161 R17 2.05275 -0.00000 0.00006 -0.00005 0.00001 2.05276 R18 2.04744 0.00003 0.00021 0.00004 0.00026 2.04770 R19 2.64318 0.00060 0.00129 0.00080 0.00209 2.64527 R20 2.88302 -0.00009 -0.00030 -0.00035 -0.00065 2.88237 R21 2.07401 -0.00014 -0.00037 -0.00010 -0.00048 2.07353 R22 2.09190 -0.00002 -0.00064 0.00010 -0.00055 2.09135 R23 2.06838 0.00001 -0.00020 0.00021 0.00001 2.06839 R24 2.06660 -0.00001 0.00011 -0.00025 -0.00014 2.06646 R25 2.07251 -0.00000 -0.00012 0.00006 -0.00007 2.07245 R26 2.87742 0.00007 0.00013 0.00023 0.00037 2.87778 R27 2.06696 -0.00004 -0.00006 -0.00007 -0.00013 2.06683 R28 2.06537 0.00001 0.00021 -0.00011 0.00010 2.06547 R29 2.88217 0.00002 -0.00010 0.00015 0.00005 2.88222 R30 2.73345 0.00000 0.00016 -0.00015 0.00002 2.73347 R31 2.72840 -0.00000 -0.00013 0.00017 0.00004 2.72843 R32 2.06388 0.00000 0.00000 -0.00001 -0.00000 2.06388 R33 2.06186 0.00000 -0.00001 0.00000 -0.00001 2.06185 R34 2.06267 -0.00000 0.00001 -0.00001 0.00000 2.06267 R35 2.68171 -0.00001 0.00003 -0.00004 -0.00002 2.68169 R36 2.87636 0.00001 -0.00003 0.00009 0.00006 2.87642 R37 2.06980 -0.00000 -0.00003 -0.00001 -0.00004 2.06976 R38 2.06434 -0.00000 0.00002 -0.00004 -0.00002 2.06432 R39 2.67665 -0.00002 -0.00001 -0.00001 -0.00001 2.67664 R40 2.06372 0.00000 0.00002 0.00002 0.00004 2.06376 R41 2.07838 -0.00000 0.00002 -0.00002 0.00000 2.07838 A1 1.93612 -0.00012 -0.00012 -0.00135 -0.00146 1.93466 A2 1.92526 -0.00000 0.00088 -0.00154 -0.00063 1.92463 A3 1.85852 0.00018 0.00075 0.00130 0.00205 1.86057 A4 1.93428 0.00000 -0.00203 0.00114 -0.00088 1.93340 A5 1.91856 -0.00006 -0.00026 0.00015 -0.00010 1.91846 A6 1.88903 0.00002 0.00085 0.00035 0.00121 1.89024 A7 2.01615 -0.00035 -0.00237 -0.00072 -0.00289 2.01326 A8 1.89586 0.00061 0.00101 -0.00018 0.00094 1.89680 A9 1.73944 0.00016 0.00239 0.00064 0.00288 1.74233 A10 1.99905 -0.00020 -0.00182 -0.00161 -0.00318 1.99586 A11 1.98547 0.00021 -0.00021 0.00151 0.00135 1.98683 A12 1.79913 -0.00037 0.00154 0.00081 0.00224 1.80137 A13 2.06570 0.00010 0.00004 0.00001 0.00009 2.06579 A14 2.15450 0.00009 0.00057 0.00022 0.00084 2.15533 A15 2.06285 -0.00018 -0.00065 -0.00027 -0.00090 2.06195 A16 2.11426 0.00010 0.00005 0.00040 0.00047 2.11474 A17 2.03751 -0.00020 -0.00044 -0.00070 -0.00111 2.03640 A18 2.13127 0.00010 0.00036 0.00026 0.00066 2.13194 A19 2.09788 0.00002 0.00034 -0.00013 0.00022 2.09810 A20 2.09388 -0.00001 0.00005 -0.00012 -0.00008 2.09381 A21 2.09142 -0.00001 -0.00039 0.00024 -0.00015 2.09127 A22 2.08081 -0.00008 -0.00042 -0.00008 -0.00048 2.08032 A23 2.10260 0.00003 0.00032 -0.00023 0.00009 2.10270 A24 2.09975 0.00005 0.00009 0.00030 0.00039 2.10015 A25 2.09833 0.00002 -0.00005 0.00011 0.00006 2.09839 A26 2.09117 0.00005 -0.00003 0.00044 0.00040 2.09157 A27 2.09366 -0.00007 0.00008 -0.00054 -0.00046 2.09320 A28 2.11220 0.00013 0.00067 -0.00001 0.00065 2.11285 A29 2.07079 0.00034 0.00118 0.00121 0.00239 2.07318 A30 2.09987 -0.00047 -0.00182 -0.00122 -0.00304 2.09683 A31 1.96851 -0.00010 0.00480 -0.00280 0.00200 1.97051 A32 1.91280 0.00003 -0.00100 0.00039 -0.00061 1.91218 A33 1.90963 -0.00010 -0.00032 -0.00107 -0.00139 1.90824 A34 1.94066 -0.00003 0.00131 -0.00225 -0.00094 1.93971 A35 1.92847 0.00013 0.00063 0.00101 0.00165 1.93012 A36 1.90319 -0.00004 0.00001 0.00013 0.00015 1.90334 A37 1.86884 0.00000 -0.00062 0.00182 0.00121 1.87006 A38 1.93816 -0.00000 -0.00090 0.00066 -0.00023 1.93792 A39 1.92642 -0.00001 0.00100 -0.00090 0.00010 1.92652 A40 1.93373 0.00005 -0.00008 0.00029 0.00021 1.93394 A41 1.88273 0.00000 0.00005 0.00007 0.00012 1.88285 A42 1.88850 -0.00002 0.00006 -0.00011 -0.00005 1.88844 A43 1.89272 -0.00003 -0.00012 -0.00003 -0.00014 1.89258 A44 2.03410 -0.00001 0.00016 -0.00020 -0.00004 2.03406 A45 1.87932 0.00005 -0.00057 0.00118 0.00061 1.87993 A46 1.90209 -0.00000 0.00070 -0.00041 0.00029 1.90239 A47 1.89452 -0.00004 0.00031 -0.00045 -0.00013 1.89439 A48 1.88363 -0.00001 -0.00115 0.00040 -0.00075 1.88288 A49 1.86325 0.00001 0.00061 -0.00058 0.00002 1.86328 A50 1.95831 -0.00001 -0.00009 -0.00008 -0.00018 1.95814 A51 1.96599 0.00001 0.00035 -0.00004 0.00031 1.96630 A52 1.91746 0.00000 0.00018 0.00002 0.00021 1.91767 A53 1.86758 -0.00000 -0.00008 -0.00008 -0.00015 1.86742 A54 1.91060 -0.00000 -0.00035 0.00019 -0.00016 1.91044 A55 1.83930 -0.00000 -0.00004 0.00000 -0.00003 1.83927 A56 1.92342 0.00000 -0.00013 0.00003 -0.00010 1.92332 A57 1.91835 0.00000 -0.00012 0.00002 -0.00010 1.91825 A58 1.91937 0.00000 0.00017 0.00001 0.00018 1.91955 A59 1.90549 -0.00000 0.00001 0.00001 0.00002 1.90551 A60 1.89872 -0.00000 0.00004 -0.00001 0.00003 1.89875 A61 1.89814 -0.00000 0.00004 -0.00007 -0.00003 1.89811 A62 1.89088 -0.00000 -0.00023 -0.00000 -0.00024 1.89065 A63 1.79022 0.00000 0.00001 0.00001 0.00002 1.79024 A64 1.93798 0.00001 -0.00007 0.00018 0.00012 1.93810 A65 1.89288 -0.00000 0.00002 -0.00013 -0.00012 1.89277 A66 1.94387 -0.00001 -0.00005 -0.00000 -0.00005 1.94382 A67 1.98289 -0.00000 -0.00004 0.00001 -0.00002 1.98287 A68 1.91263 0.00000 0.00011 -0.00006 0.00005 1.91268 A69 1.79769 -0.00000 0.00015 0.00006 0.00021 1.79790 A70 1.98482 -0.00001 -0.00009 -0.00009 -0.00019 1.98464 A71 1.94117 0.00001 -0.00002 0.00010 0.00009 1.94126 A72 1.89394 0.00001 0.00003 0.00007 0.00010 1.89404 A73 1.93956 -0.00001 -0.00007 -0.00010 -0.00017 1.93939 A74 1.90445 -0.00000 0.00001 -0.00004 -0.00003 1.90443 A75 1.89945 0.00001 0.00031 0.00006 0.00037 1.89981 D1 0.83849 0.00006 -0.00117 -0.00137 -0.00252 0.83597 D2 3.11223 0.00004 -0.00408 -0.00438 -0.00853 3.10370 D3 -1.29579 -0.00013 -0.00139 -0.00328 -0.00464 -1.30043 D4 2.98860 -0.00002 -0.00319 -0.00193 -0.00509 2.98351 D5 -1.02085 -0.00005 -0.00610 -0.00494 -0.01110 -1.03195 D6 0.85431 -0.00022 -0.00341 -0.00384 -0.00721 0.84710 D7 -1.24866 0.00010 -0.00126 -0.00159 -0.00282 -1.25148 D8 1.02508 0.00007 -0.00417 -0.00460 -0.00883 1.01625 D9 2.90024 -0.00010 -0.00148 -0.00350 -0.00494 2.89530 D10 -2.99818 -0.00006 -0.00083 -0.00012 -0.00096 -2.99914 D11 -0.86593 -0.00007 -0.00076 0.00009 -0.00067 -0.86660 D12 1.14894 -0.00004 0.00002 -0.00018 -0.00017 1.14877 D13 1.14010 0.00002 -0.00051 0.00199 0.00149 1.14159 D14 -3.01083 0.00001 -0.00044 0.00221 0.00177 -3.00906 D15 -0.99596 0.00004 0.00033 0.00194 0.00227 -0.99369 D16 -0.94734 0.00004 -0.00013 0.00074 0.00061 -0.94673 D17 1.18492 0.00003 -0.00006 0.00095 0.00089 1.18581 D18 -3.08340 0.00006 0.00071 0.00069 0.00140 -3.08200 D19 -2.03912 0.00015 -0.00569 0.00300 -0.00259 -2.04171 D20 1.08460 0.00021 -0.00096 0.00035 -0.00052 1.08408 D21 0.24396 0.00004 -0.00889 0.00050 -0.00840 0.23555 D22 -2.91551 0.00009 -0.00416 -0.00215 -0.00634 -2.92185 D23 2.41008 -0.00008 -0.00897 0.00201 -0.00702 2.40306 D24 -0.74938 -0.00002 -0.00424 -0.00064 -0.00495 -0.75433 D25 2.80693 -0.00005 0.01022 0.00145 0.01168 2.81861 D26 0.65090 0.00016 0.01150 0.00115 0.01264 0.66354 D27 -1.52412 0.00054 0.01254 0.00169 0.01423 -1.50989 D28 3.11606 0.00010 0.00489 0.00024 0.00514 3.12121 D29 -0.04286 0.00016 0.00934 -0.00221 0.00713 -0.03573 D30 -0.00861 0.00005 0.00043 0.00274 0.00317 -0.00544 D31 3.11565 0.00010 0.00489 0.00029 0.00516 3.12081 D32 -3.11789 -0.00008 -0.00293 -0.00151 -0.00445 -3.12235 D33 0.05143 -0.00004 -0.00423 -0.00043 -0.00467 0.04676 D34 0.00586 -0.00002 0.00177 -0.00416 -0.00238 0.00347 D35 -3.10800 0.00002 0.00047 -0.00308 -0.00260 -3.11061 D36 0.00368 -0.00003 -0.00188 0.00030 -0.00156 0.00212 D37 -3.14090 -0.00003 -0.00050 -0.00231 -0.00280 3.13948 D38 -3.11964 -0.00009 -0.00653 0.00289 -0.00364 -3.12328 D39 0.01896 -0.00009 -0.00516 0.00028 -0.00488 0.01408 D40 0.00417 0.00000 0.00108 -0.00199 -0.00090 0.00326 D41 3.13924 0.00000 0.00186 -0.00216 -0.00030 3.13894 D42 -3.13444 -0.00000 -0.00030 0.00062 0.00033 -3.13411 D43 0.00064 -0.00000 0.00049 0.00045 0.00094 0.00157 D44 -0.00688 0.00002 0.00110 0.00058 0.00168 -0.00520 D45 3.12611 0.00002 0.00081 0.00168 0.00248 3.12859 D46 3.14122 0.00002 0.00031 0.00076 0.00108 -3.14089 D47 -0.00897 0.00002 0.00002 0.00186 0.00188 -0.00710 D48 0.00184 -0.00001 -0.00255 0.00254 -0.00002 0.00182 D49 3.11524 -0.00004 -0.00119 0.00148 0.00029 3.11553 D50 -3.13114 -0.00001 -0.00226 0.00144 -0.00082 -3.13196 D51 -0.01774 -0.00004 -0.00090 0.00038 -0.00052 -0.01826 D52 -2.71964 -0.00006 0.00203 -0.00050 0.00152 -2.71811 D53 -0.60260 0.00006 0.00198 0.00032 0.00230 -0.60030 D54 1.45813 -0.00002 0.00183 0.00053 0.00235 1.46049 D55 -1.01941 0.00001 -0.00097 0.00202 0.00105 -1.01836 D56 1.06775 0.00001 -0.00084 0.00195 0.00111 1.06887 D57 -3.11864 0.00000 -0.00038 0.00152 0.00113 -3.11751 D58 -3.12504 0.00003 -0.00033 0.00245 0.00212 -3.12292 D59 -1.03788 0.00003 -0.00020 0.00238 0.00219 -1.03570 D60 1.05891 0.00002 0.00026 0.00195 0.00221 1.06112 D61 1.10860 -0.00003 0.00002 -0.00043 -0.00041 1.10819 D62 -3.08743 -0.00003 0.00015 -0.00050 -0.00034 -3.08777 D63 -0.99063 -0.00004 0.00061 -0.00093 -0.00032 -0.99096 D64 -3.08073 0.00002 0.00048 0.00036 0.00084 -3.07990 D65 -0.97184 0.00002 0.00057 0.00016 0.00073 -0.97111 D66 1.07281 0.00003 0.00086 0.00015 0.00102 1.07382 D67 1.07817 -0.00001 0.00087 -0.00071 0.00016 1.07833 D68 -3.09612 -0.00002 0.00096 -0.00091 0.00006 -3.09607 D69 -1.05147 -0.00001 0.00126 -0.00092 0.00034 -1.05113 D70 -0.93506 0.00000 0.00060 -0.00000 0.00060 -0.93446 D71 1.17383 -0.00000 0.00069 -0.00020 0.00049 1.17432 D72 -3.06470 0.00001 0.00098 -0.00021 0.00077 -3.06393 D73 -3.07559 0.00000 -0.00043 0.00013 -0.00029 -3.07589 D74 -0.97473 0.00000 -0.00058 0.00018 -0.00040 -0.97513 D75 1.11448 0.00000 -0.00050 0.00012 -0.00038 1.11410 D76 1.04284 -0.00000 -0.00076 0.00030 -0.00046 1.04238 D77 -3.13949 -0.00000 -0.00091 0.00034 -0.00057 -3.14005 D78 -1.05027 -0.00000 -0.00083 0.00028 -0.00055 -1.05083 D79 -0.94204 0.00000 -0.00050 0.00024 -0.00026 -0.94230 D80 1.15882 0.00000 -0.00065 0.00028 -0.00037 1.15845 D81 -3.03515 0.00000 -0.00058 0.00022 -0.00035 -3.03551 D82 1.84690 -0.00001 -0.00168 -0.00078 -0.00246 1.84445 D83 -2.27624 -0.00001 -0.00163 -0.00096 -0.00259 -2.27883 D84 -0.24357 -0.00002 -0.00208 -0.00078 -0.00286 -0.24642 D85 -2.28288 0.00000 0.00188 0.00097 0.00285 -2.28002 D86 1.84251 0.00001 0.00211 0.00093 0.00304 1.84555 D87 -0.16060 0.00002 0.00239 0.00093 0.00332 -0.15729 D88 0.51734 0.00001 0.00102 0.00034 0.00136 0.51871 D89 -1.56082 0.00001 0.00110 0.00025 0.00136 -1.55947 D90 2.61989 0.00001 0.00099 0.00030 0.00129 2.62118 D91 -0.59829 0.00000 0.00044 0.00024 0.00068 -0.59760 D92 -2.64418 -0.00000 0.00036 0.00017 0.00053 -2.64366 D93 1.48059 -0.00000 0.00044 0.00020 0.00064 1.48123 D94 1.47575 0.00001 0.00035 0.00046 0.00080 1.47656 D95 -0.57014 0.00000 0.00027 0.00038 0.00065 -0.56949 D96 -2.72855 0.00000 0.00035 0.00042 0.00077 -2.72779 D97 -2.63746 0.00000 0.00043 0.00039 0.00082 -2.63664 D98 1.59983 0.00000 0.00035 0.00032 0.00067 1.60049 D99 -0.55858 0.00000 0.00043 0.00035 0.00078 -0.55780 D100 0.46723 -0.00001 -0.00175 -0.00074 -0.00249 0.46474 D101 2.57639 -0.00002 -0.00177 -0.00078 -0.00255 2.57384 D102 -1.61277 -0.00002 -0.00178 -0.00085 -0.00263 -1.61540 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.036510 0.001800 NO RMS Displacement 0.009985 0.001200 NO Predicted change in Energy=-1.137737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066780 -0.153736 0.027695 2 6 0 0.031819 -0.329563 1.582856 3 8 0 1.181843 -0.430590 2.152046 4 6 0 -0.891407 0.771278 2.189303 5 6 0 -0.325597 1.708478 3.052119 6 6 0 -1.091102 2.731241 3.607961 7 6 0 -2.447575 2.832882 3.309332 8 6 0 -3.027117 1.898174 2.452912 9 6 0 -2.254304 0.880293 1.899752 10 1 0 -2.711227 0.140253 1.253425 11 1 0 -4.086836 1.960381 2.222443 12 1 0 -3.048588 3.626607 3.741955 13 1 0 -0.630480 3.450071 4.279718 14 1 0 0.728598 1.589892 3.276011 15 8 0 -0.851737 -1.640991 1.687010 16 6 0 -0.726667 -2.285331 2.923404 17 6 0 -1.074319 -3.762213 2.767057 18 1 0 -2.090948 -3.887826 2.381417 19 1 0 -0.387230 -4.242977 2.065223 20 1 0 -1.006580 -4.282436 3.730131 21 1 0 0.300028 -2.167564 3.292209 22 1 0 -1.398325 -1.834029 3.678373 23 6 0 0.999223 -1.173542 -0.612171 24 6 0 1.281154 -0.999333 -2.098529 25 6 0 2.153942 -2.119746 -2.654552 26 1 0 2.390611 -1.928193 -3.703412 27 1 0 3.081658 -2.185910 -2.084083 28 1 0 1.628141 -3.073465 -2.581274 29 8 0 0.074016 -0.968907 -2.894908 30 6 0 -0.158133 0.370485 -3.302286 31 6 0 1.250485 0.941982 -3.380242 32 8 0 1.925016 0.272028 -2.330286 33 1 0 1.299249 2.016911 -3.193650 34 1 0 1.715466 0.723788 -4.352769 35 1 0 -0.765948 0.906048 -2.565165 36 1 0 -0.677573 0.354448 -4.263143 37 1 0 1.949528 -1.140597 -0.071742 38 1 0 0.586919 -2.174875 -0.463905 39 1 0 -0.942061 -0.237476 -0.385868 40 1 0 0.433975 0.859299 -0.164323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565459 0.000000 3 O 2.415135 1.287144 0.000000 4 C 2.538961 1.559479 2.396715 0.000000 5 C 3.573366 2.537733 2.767331 1.393893 0.000000 6 C 4.741528 3.838036 4.157300 2.427741 1.393199 7 C 5.100099 4.373690 5.016197 2.815374 2.415208 8 C 4.434435 3.882898 4.819648 2.429124 2.773670 9 C 3.156144 2.605865 3.686350 1.397574 2.394525 10 H 3.050601 2.802419 4.036010 2.141449 3.374294 11 H 5.151596 4.755653 5.786249 3.409667 3.859888 12 H 6.147539 5.459111 6.073319 3.900905 3.401436 13 H 5.617232 4.690131 4.782366 3.407909 2.152463 14 H 3.745637 2.652655 2.356072 2.115533 1.084213 15 O 2.410171 1.584728 2.411799 2.464328 3.655036 16 C 3.682171 2.489457 2.770824 3.147841 4.015960 17 C 4.671971 3.795914 4.070407 4.573817 5.529042 18 H 4.913168 4.219606 4.766157 4.814878 5.906346 19 H 4.591245 3.965235 4.123569 5.041065 6.033040 20 H 5.648566 4.616738 4.702793 5.284642 6.067495 21 H 3.842780 2.524296 2.257132 3.357486 3.933542 22 H 4.277541 2.949562 3.310072 3.043340 3.753970 23 C 1.522787 2.542896 2.868140 3.899367 4.846464 24 C 2.590476 3.944874 4.289606 5.122557 6.036810 25 C 3.926308 5.065945 5.186677 6.410547 7.305444 26 H 4.740258 6.005344 6.163629 7.265183 8.138819 27 H 4.204620 5.118007 4.963390 6.541563 7.290832 28 H 4.215374 5.236146 5.439512 6.624845 7.643245 29 O 3.034166 4.523374 5.195075 5.459806 6.534157 30 C 3.378487 4.938701 5.673359 5.554807 6.495902 31 C 3.770384 5.266339 5.700428 5.969647 6.666846 32 O 3.032226 4.388484 4.597530 5.348661 6.008239 33 H 4.075261 5.470588 5.880520 5.943632 6.461029 34 H 4.762004 6.259063 6.627969 7.042496 7.743896 35 H 2.922243 4.401051 5.275658 4.758032 5.691370 36 H 4.384474 5.928475 6.725204 6.469431 7.447842 37 H 2.128032 2.659527 2.457374 4.103475 4.801243 38 H 2.144112 2.811147 3.199948 4.231404 5.317475 39 H 1.093530 2.198362 3.315007 2.766163 3.998315 40 H 1.094506 2.151222 2.754757 2.702581 3.412266 6 7 8 9 10 6 C 0.000000 7 C 1.392669 0.000000 8 C 2.403392 1.393917 0.000000 9 C 2.774351 2.415962 1.392590 0.000000 10 H 3.857702 3.398017 2.151475 1.083595 0.000000 11 H 3.389441 2.151689 1.086274 2.151486 2.478743 12 H 2.156707 1.085532 2.156287 3.401005 4.296657 13 H 1.086345 2.150442 3.389612 3.860673 4.943971 14 H 2.173517 3.410895 3.857192 3.360852 4.245551 15 O 4.781607 5.019379 4.224284 2.892979 2.611231 16 C 5.076163 5.413554 4.797411 3.660972 3.551164 17 C 6.547698 6.758341 5.996006 4.868003 4.494418 18 H 6.805597 6.793829 5.861682 4.795169 4.228774 19 H 7.177408 7.473995 6.695748 5.455386 5.027194 20 H 7.015251 7.271952 6.626749 5.617907 5.347904 21 H 5.102277 5.705618 5.320201 4.213429 4.307008 22 H 4.576137 4.797621 4.252536 3.356149 3.391441 23 C 6.117704 6.581036 5.919593 4.594936 4.355909 24 C 7.218644 7.604884 6.904517 5.658508 5.336043 25 C 8.560459 9.015010 8.311031 7.012457 6.636998 26 H 9.342849 9.759839 9.049485 7.801171 7.407931 27 H 8.601725 9.211386 8.636041 7.331101 7.078666 28 H 8.910417 9.284160 8.469454 7.126372 6.622915 29 O 7.572047 7.700949 6.814422 5.641753 5.118249 30 C 7.361734 7.417442 6.609630 5.631611 5.227408 31 C 7.584159 7.874107 7.296429 6.337641 6.148886 32 O 7.099822 7.581742 7.074387 5.977451 5.861322 33 H 7.244719 7.549389 7.114436 6.313666 6.275526 34 H 8.676400 8.971454 8.377862 7.407941 7.166975 35 H 6.445506 6.407049 5.592700 4.706522 4.353410 36 H 8.232523 8.161981 7.280717 6.383093 5.883379 37 H 6.146282 6.823101 6.354133 5.063891 5.011914 38 H 6.592861 6.965852 6.177281 4.795151 4.380274 39 H 4.978571 5.034697 4.119118 2.862769 2.441292 40 H 4.478856 4.925915 4.461876 3.389349 3.524107 11 12 13 14 15 11 H 0.000000 12 H 2.482576 0.000000 13 H 4.289284 2.483466 0.000000 14 H 4.943246 4.316532 2.512923 0.000000 15 O 4.870568 6.066015 5.717516 3.932046 0.000000 16 C 5.459685 6.404089 5.894376 4.154453 1.399817 17 C 6.489989 7.709917 7.382558 5.670500 2.390738 18 H 6.181453 7.696417 7.718888 6.225394 2.658216 19 H 7.224503 8.474939 8.009128 6.060812 2.670045 20 H 7.122771 8.168409 7.761131 6.140139 3.342986 21 H 6.117917 6.707303 5.779172 3.781852 2.044629 22 H 4.872922 5.704906 5.373352 4.050793 2.074017 23 C 6.612451 7.640983 6.925626 4.777841 2.988443 24 C 7.499735 8.617264 8.008344 5.991251 4.392181 25 C 8.909536 10.049985 9.319869 7.138950 5.302120 26 H 9.601775 10.764487 10.088760 7.990717 6.296980 27 H 9.334089 10.261968 9.275894 6.965931 5.476283 28 H 9.004236 10.331794 9.732990 7.540813 5.140041 29 O 7.216696 8.655480 8.455704 6.712389 4.722572 30 C 6.963125 8.281207 8.197179 6.748870 5.424039 31 C 7.804756 8.741564 8.276686 6.708045 6.063673 32 O 7.727888 8.535927 7.766767 5.882070 5.244870 33 H 7.638532 8.342507 7.850415 6.508802 6.467443 34 H 8.856031 9.830927 9.351786 7.740952 6.975790 35 H 5.921242 7.238207 7.303617 6.068002 4.957394 36 H 7.500995 8.967181 9.086560 7.768043 6.278251 37 H 7.163592 7.889974 6.831243 4.489287 3.345249 38 H 6.794173 8.035133 7.458152 5.308532 2.642196 39 H 4.639340 6.033864 5.955063 4.420377 2.504962 40 H 5.229414 5.919902 5.253062 3.529372 3.366294 16 17 18 19 20 16 C 0.000000 17 C 1.525283 0.000000 18 H 2.173247 1.094547 0.000000 19 H 2.164271 1.093524 1.768832 0.000000 20 H 2.172001 1.096691 1.774993 1.776815 0.000000 21 H 1.097264 2.169682 3.083117 2.507022 2.524220 22 H 1.106696 2.157167 2.525847 3.070439 2.480089 23 C 4.088406 4.734974 5.087049 4.302571 5.704740 24 C 5.559222 6.070889 6.307486 5.535482 7.070061 25 C 6.280042 6.520216 6.819545 5.765583 7.445154 26 H 7.332098 7.565471 7.807028 6.808214 8.505347 27 H 6.291912 6.579547 7.042235 5.786316 7.410412 28 H 6.038854 6.031775 6.254847 5.198020 6.945300 29 O 6.018872 6.417093 6.406775 5.961139 7.485873 30 C 6.792335 7.399698 7.360263 7.081431 8.474930 31 C 7.352594 8.082293 8.227329 7.695388 9.107486 32 O 6.416601 7.159191 7.458720 6.712097 8.128103 33 H 7.748030 8.634936 8.800041 8.347823 9.640403 34 H 8.243877 8.865610 9.005834 8.383359 9.889646 35 H 6.349081 7.093684 7.014665 6.935155 8.161435 36 H 7.656194 8.156471 8.009039 7.827441 9.246695 37 H 4.176522 4.906659 5.467239 4.433037 5.750127 38 H 3.634772 3.964653 4.266267 3.409179 4.956913 39 H 3.897613 4.730983 4.722591 4.728606 5.771249 40 H 4.557395 5.676823 5.949053 5.628363 6.609040 21 22 23 24 25 21 H 0.000000 22 H 1.773350 0.000000 23 C 4.089149 4.959157 0.000000 24 C 5.602448 6.422532 1.522857 0.000000 25 C 6.229226 7.266786 2.529822 1.525203 0.000000 26 H 7.305242 8.297930 3.472928 2.160862 1.092159 27 H 6.053290 7.307528 2.743711 2.156383 1.091086 28 H 6.089528 7.062497 2.807599 2.157652 1.091520 29 O 6.306209 6.791482 2.471592 1.446488 2.389204 30 C 7.080888 7.424793 3.310621 2.323141 3.459263 31 C 7.422550 8.034082 3.492963 2.326464 3.273688 32 O 6.340713 7.182203 2.428721 1.443824 2.424487 33 H 7.782971 8.326544 4.114977 3.208948 4.258293 34 H 8.295124 8.985397 4.254990 2.870431 3.340941 35 H 6.700166 6.847604 3.354804 2.835287 4.205850 36 H 8.024936 8.269014 4.298371 3.217902 4.089826 37 H 3.884801 5.074675 1.093722 2.138818 2.769734 38 H 3.767062 4.606064 1.092998 2.129755 2.693982 39 H 4.335467 4.390354 2.167029 2.907975 4.274939 40 H 4.596461 5.037623 2.156969 2.813073 4.246674 26 27 28 29 30 26 H 0.000000 27 H 1.779379 0.000000 28 H 1.775444 1.774166 0.000000 29 O 2.634487 3.344315 2.634926 0.000000 30 C 3.455563 4.302955 3.946064 1.419092 0.000000 31 C 3.105193 3.849276 4.111543 2.295893 1.522134 32 O 2.635000 2.727617 3.368004 2.298895 2.300867 33 H 4.124897 4.698066 5.137616 3.241227 2.201473 34 H 2.812559 3.934433 4.191056 2.772172 2.176858 35 H 4.392310 4.959407 4.644184 2.080799 1.095269 36 H 3.864906 5.033243 4.460447 2.046515 1.092392 37 H 3.742177 2.534544 3.183868 3.393712 4.142707 38 H 3.715988 2.974697 2.524848 2.761739 3.884632 39 H 4.997132 4.782327 4.412321 2.804048 3.080529 40 H 4.911587 4.468669 4.768052 3.305753 3.230534 31 32 33 34 35 31 C 0.000000 32 O 1.416417 0.000000 33 H 1.092093 2.044896 0.000000 34 H 1.099829 2.082892 1.785766 0.000000 35 H 2.175235 2.774606 2.427766 3.063685 0.000000 36 H 2.200482 3.242869 2.795608 2.423031 1.787513 37 H 3.971393 2.664044 4.487653 4.675244 4.216600 38 H 4.319738 3.355774 5.052721 4.979873 3.967068 39 H 3.894183 3.501498 4.241388 4.870604 2.467387 40 H 3.318985 2.694344 3.356425 4.382199 2.684407 36 37 38 39 40 36 H 0.000000 37 H 5.167655 0.000000 38 H 4.736098 1.755057 0.000000 39 H 3.931106 3.045585 2.469288 0.000000 40 H 4.276768 2.510987 3.052762 1.773548 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465982 -0.128455 -0.048430 2 6 0 -0.875956 0.505932 -0.545842 3 8 0 -0.872088 0.917950 -1.765253 4 6 0 -2.046121 -0.464728 -0.198701 5 6 0 -2.781244 -1.016984 -1.246339 6 6 0 -3.823134 -1.909590 -1.004012 7 6 0 -4.151428 -2.265728 0.301712 8 6 0 -3.428243 -1.715597 1.358766 9 6 0 -2.386764 -0.825875 1.107724 10 1 0 -1.841288 -0.380433 1.931262 11 1 0 -3.683290 -1.976721 2.381877 12 1 0 -4.964004 -2.958928 0.495551 13 1 0 -4.384592 -2.326807 -1.835180 14 1 0 -2.509893 -0.705300 -2.248706 15 8 0 -1.038815 1.665869 0.521577 16 6 0 -1.926867 2.665847 0.108182 17 6 0 -1.598739 3.969788 0.828293 18 1 0 -1.656571 3.844270 1.914080 19 1 0 -0.584678 4.296325 0.581617 20 1 0 -2.298729 4.762307 0.537329 21 1 0 -1.848235 2.794915 -0.978624 22 1 0 -2.974481 2.385212 0.328467 23 6 0 1.650943 0.756662 -0.410806 24 6 0 3.036119 0.175553 -0.160421 25 6 0 4.145297 1.173726 -0.476049 26 1 0 5.122925 0.703561 -0.349559 27 1 0 4.047063 1.525448 -1.504208 28 1 0 4.077892 2.031104 0.196094 29 8 0 3.224166 -0.245971 1.210449 30 6 0 3.180310 -1.663796 1.251311 31 6 0 3.708310 -2.051367 -0.122696 32 8 0 3.219971 -1.015257 -0.955908 33 1 0 3.319989 -3.003802 -0.489768 34 1 0 4.807646 -2.082829 -0.132488 35 1 0 2.155928 -2.021466 1.400741 36 1 0 3.811365 -2.005560 2.074893 37 1 0 1.566016 1.008468 -1.471753 38 1 0 1.575947 1.695974 0.143011 39 1 0 0.426429 -0.301036 1.030671 40 1 0 0.557903 -1.097752 -0.548389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5154731 0.2236126 0.1822278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.0903983033 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.23D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.18D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000149 0.000105 -0.000652 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424107575 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102569 0.000073032 0.000223739 2 6 -0.000381891 -0.000131350 -0.000338818 3 8 0.000363955 -0.000071942 0.000168427 4 6 0.000060367 0.000078402 0.000130470 5 6 -0.000105956 0.000117930 0.000087901 6 6 -0.000041800 -0.000062086 0.000037417 7 6 0.000007938 0.000016124 -0.000048244 8 6 -0.000087215 0.000034430 -0.000003130 9 6 0.000243692 -0.000175604 0.000029828 10 1 -0.000138040 0.000023166 0.000066725 11 1 0.000005922 -0.000015542 -0.000016711 12 1 -0.000006596 -0.000011192 0.000014178 13 1 0.000010462 0.000010513 -0.000018093 14 1 0.000013674 -0.000062446 -0.000091454 15 8 -0.000020264 0.000208111 -0.000514532 16 6 0.000047696 -0.000070278 0.000487717 17 6 -0.000009335 0.000081735 -0.000011630 18 1 0.000004326 -0.000004615 0.000009064 19 1 0.000010282 -0.000010740 -0.000008769 20 1 -0.000000589 -0.000001984 -0.000006982 21 1 -0.000052741 -0.000005165 -0.000075767 22 1 -0.000006108 0.000055621 -0.000029646 23 6 0.000037985 -0.000012385 -0.000043879 24 6 -0.000075680 -0.000030648 -0.000003658 25 6 0.000011805 0.000006156 -0.000003911 26 1 0.000003803 0.000000482 -0.000001166 27 1 0.000002512 -0.000003538 -0.000001119 28 1 -0.000004887 0.000006798 0.000004020 29 8 0.000039140 0.000018416 -0.000017844 30 6 -0.000014308 -0.000020336 0.000006940 31 6 0.000006293 -0.000005926 0.000003768 32 8 0.000019467 -0.000001597 -0.000013074 33 1 -0.000007978 0.000003255 0.000003339 34 1 0.000002891 0.000006710 0.000002921 35 1 -0.000001565 0.000005015 -0.000003515 36 1 -0.000002248 0.000001737 -0.000000592 37 1 -0.000038885 0.000017249 0.000008087 38 1 -0.000011419 0.000003476 0.000004708 39 1 0.000024570 -0.000029656 -0.000004435 40 1 -0.000011843 -0.000041328 -0.000032281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514532 RMS 0.000104528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405288 RMS 0.000065369 Search for a local minimum. Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.09D-05 DEPred=-1.14D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 2.0182D+00 1.2561D-01 Trust test= 1.84D+00 RLast= 4.19D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00251 0.00293 0.00374 0.00432 0.00462 Eigenvalues --- 0.00478 0.00800 0.00949 0.01170 0.01406 Eigenvalues --- 0.01659 0.02056 0.02144 0.02151 0.02170 Eigenvalues --- 0.02182 0.02190 0.02210 0.02265 0.03213 Eigenvalues --- 0.03384 0.03625 0.04740 0.04850 0.04951 Eigenvalues --- 0.05046 0.05076 0.05187 0.05546 0.05611 Eigenvalues --- 0.05707 0.05725 0.05765 0.06030 0.06110 Eigenvalues --- 0.07873 0.07943 0.09010 0.09105 0.09603 Eigenvalues --- 0.10379 0.10519 0.10975 0.11087 0.11216 Eigenvalues --- 0.11562 0.11979 0.12012 0.12725 0.13771 Eigenvalues --- 0.14769 0.15361 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16075 0.16300 0.18366 0.19380 0.19641 Eigenvalues --- 0.21882 0.21988 0.22000 0.22082 0.22156 Eigenvalues --- 0.22179 0.23314 0.25673 0.27625 0.28164 Eigenvalues --- 0.28378 0.29501 0.29859 0.30040 0.30093 Eigenvalues --- 0.30655 0.32809 0.33260 0.33709 0.34010 Eigenvalues --- 0.34142 0.34282 0.34414 0.34441 0.34453 Eigenvalues --- 0.34471 0.34519 0.34533 0.34562 0.34589 Eigenvalues --- 0.34649 0.34692 0.35265 0.35270 0.35359 Eigenvalues --- 0.35629 0.35648 0.35743 0.37370 0.41038 Eigenvalues --- 0.42129 0.42163 0.42428 0.45755 0.46244 Eigenvalues --- 0.46968 0.47053 0.47354 0.70684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.33657062D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96026 0.03274 0.30900 -0.29501 -0.17556 RFO-DIIS coefs: 0.14879 0.01978 Iteration 1 RMS(Cart)= 0.00971263 RMS(Int)= 0.00003599 Iteration 2 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95829 -0.00013 0.00153 -0.00138 0.00015 2.95844 R2 2.87765 0.00001 -0.00008 0.00016 0.00009 2.87774 R3 2.06647 -0.00002 -0.00007 0.00011 0.00004 2.06651 R4 2.06832 -0.00004 0.00001 -0.00016 -0.00015 2.06817 R5 2.43235 0.00041 0.00078 0.00054 0.00132 2.43367 R6 2.94699 0.00006 0.00064 0.00016 0.00079 2.94778 R7 2.99470 -0.00020 -0.00488 -0.00072 -0.00560 2.98910 R8 2.63408 -0.00004 -0.00039 0.00034 -0.00005 2.63402 R9 2.64103 -0.00005 0.00001 -0.00012 -0.00011 2.64092 R10 2.63276 -0.00000 0.00023 -0.00023 0.00000 2.63277 R11 2.04887 0.00000 0.00003 0.00001 0.00004 2.04890 R12 2.63176 0.00001 -0.00006 0.00007 0.00001 2.63178 R13 2.05289 0.00000 0.00002 -0.00001 0.00001 2.05290 R14 2.63412 -0.00002 0.00010 -0.00008 0.00002 2.63414 R15 2.05136 0.00000 0.00001 -0.00002 -0.00000 2.05136 R16 2.63161 0.00003 -0.00023 0.00033 0.00010 2.63172 R17 2.05276 -0.00000 0.00002 -0.00002 -0.00000 2.05276 R18 2.04770 0.00000 0.00010 -0.00006 0.00005 2.04774 R19 2.64527 0.00030 0.00051 0.00072 0.00123 2.64650 R20 2.88237 -0.00006 -0.00013 -0.00025 -0.00038 2.88199 R21 2.07353 -0.00008 -0.00015 -0.00014 -0.00029 2.07324 R22 2.09135 0.00001 -0.00018 -0.00001 -0.00019 2.09116 R23 2.06839 -0.00001 -0.00002 0.00002 -0.00001 2.06839 R24 2.06646 0.00002 0.00004 -0.00005 -0.00001 2.06645 R25 2.07245 -0.00001 -0.00006 0.00003 -0.00003 2.07241 R26 2.87778 0.00002 0.00004 0.00009 0.00013 2.87791 R27 2.06683 -0.00003 -0.00003 -0.00005 -0.00007 2.06676 R28 2.06547 0.00000 0.00003 0.00000 0.00004 2.06551 R29 2.88222 0.00000 -0.00004 0.00004 -0.00000 2.88221 R30 2.73347 -0.00002 0.00004 -0.00011 -0.00006 2.73340 R31 2.72843 0.00001 0.00000 0.00005 0.00005 2.72848 R32 2.06388 0.00000 0.00001 -0.00000 0.00000 2.06388 R33 2.06185 0.00000 -0.00001 0.00001 0.00000 2.06186 R34 2.06267 -0.00000 0.00000 -0.00001 -0.00000 2.06267 R35 2.68169 -0.00001 0.00003 -0.00005 -0.00002 2.68167 R36 2.87642 0.00001 -0.00001 0.00005 0.00004 2.87646 R37 2.06976 0.00000 -0.00002 0.00000 -0.00002 2.06974 R38 2.06432 0.00000 0.00001 -0.00001 -0.00000 2.06432 R39 2.67664 -0.00000 0.00001 0.00001 0.00002 2.67666 R40 2.06376 0.00000 0.00001 0.00001 0.00002 2.06378 R41 2.07838 -0.00000 0.00001 -0.00001 -0.00001 2.07837 A1 1.93466 0.00003 0.00030 -0.00044 -0.00013 1.93453 A2 1.92463 -0.00001 0.00023 -0.00069 -0.00045 1.92418 A3 1.86057 0.00002 -0.00003 0.00059 0.00057 1.86113 A4 1.93340 -0.00003 -0.00040 0.00019 -0.00020 1.93319 A5 1.91846 -0.00002 0.00002 0.00004 0.00006 1.91852 A6 1.89024 0.00001 -0.00014 0.00033 0.00020 1.89043 A7 2.01326 -0.00009 -0.00034 -0.00015 -0.00045 2.01281 A8 1.89680 0.00019 -0.00161 0.00100 -0.00059 1.89621 A9 1.74233 0.00006 0.00135 -0.00065 0.00067 1.74299 A10 1.99586 -0.00000 -0.00051 -0.00028 -0.00074 1.99513 A11 1.98683 0.00009 -0.00017 0.00041 0.00024 1.98707 A12 1.80137 -0.00025 0.00157 -0.00037 0.00119 1.80256 A13 2.06579 0.00018 0.00054 0.00001 0.00057 2.06636 A14 2.15533 -0.00016 -0.00074 0.00026 -0.00046 2.15487 A15 2.06195 -0.00002 0.00019 -0.00029 -0.00009 2.06186 A16 2.11474 0.00001 -0.00018 0.00024 0.00006 2.11480 A17 2.03640 -0.00011 -0.00041 -0.00012 -0.00053 2.03588 A18 2.13194 0.00010 0.00058 -0.00012 0.00046 2.13240 A19 2.09810 0.00000 0.00002 0.00001 0.00003 2.09813 A20 2.09381 -0.00001 0.00005 -0.00010 -0.00005 2.09375 A21 2.09127 0.00000 -0.00007 0.00009 0.00002 2.09130 A22 2.08032 -0.00001 0.00003 -0.00010 -0.00006 2.08026 A23 2.10270 0.00001 0.00007 -0.00007 0.00000 2.10270 A24 2.10015 0.00000 -0.00011 0.00017 0.00006 2.10020 A25 2.09839 -0.00002 -0.00011 0.00006 -0.00005 2.09834 A26 2.09157 0.00003 -0.00005 0.00020 0.00016 2.09173 A27 2.09320 -0.00001 0.00016 -0.00026 -0.00011 2.09309 A28 2.11285 0.00004 0.00004 0.00008 0.00011 2.11296 A29 2.07318 0.00012 -0.00019 0.00070 0.00052 2.07369 A30 2.09683 -0.00016 0.00015 -0.00079 -0.00064 2.09619 A31 1.97051 -0.00041 0.00165 -0.00232 -0.00066 1.96985 A32 1.91218 0.00000 -0.00030 0.00012 -0.00018 1.91201 A33 1.90824 -0.00003 -0.00057 -0.00023 -0.00080 1.90744 A34 1.93971 -0.00004 0.00020 -0.00076 -0.00056 1.93915 A35 1.93012 0.00002 0.00020 0.00010 0.00030 1.93042 A36 1.90334 0.00004 0.00028 0.00015 0.00043 1.90377 A37 1.87006 0.00001 0.00020 0.00063 0.00083 1.87089 A38 1.93792 0.00001 -0.00007 0.00006 -0.00001 1.93791 A39 1.92652 0.00000 0.00032 -0.00027 0.00006 1.92658 A40 1.93394 0.00000 -0.00018 0.00022 0.00003 1.93397 A41 1.88285 -0.00000 0.00003 0.00003 0.00006 1.88291 A42 1.88844 -0.00001 -0.00005 -0.00005 -0.00010 1.88835 A43 1.89258 -0.00000 -0.00005 0.00000 -0.00004 1.89253 A44 2.03406 0.00003 0.00006 0.00007 0.00013 2.03419 A45 1.87993 -0.00004 -0.00039 0.00008 -0.00031 1.87962 A46 1.90239 -0.00001 0.00028 -0.00013 0.00015 1.90253 A47 1.89439 0.00001 0.00024 -0.00010 0.00013 1.89452 A48 1.88288 -0.00001 -0.00026 0.00015 -0.00011 1.88277 A49 1.86328 0.00001 0.00008 -0.00007 0.00001 1.86328 A50 1.95814 -0.00000 -0.00002 -0.00002 -0.00005 1.95809 A51 1.96630 0.00002 0.00015 0.00013 0.00028 1.96658 A52 1.91767 -0.00001 0.00008 -0.00012 -0.00004 1.91763 A53 1.86742 -0.00001 -0.00004 -0.00003 -0.00007 1.86735 A54 1.91044 0.00000 -0.00015 0.00004 -0.00011 1.91032 A55 1.83927 -0.00000 -0.00003 0.00001 -0.00002 1.83924 A56 1.92332 0.00000 -0.00004 0.00002 -0.00001 1.92331 A57 1.91825 0.00001 -0.00004 0.00005 0.00001 1.91825 A58 1.91955 -0.00001 0.00004 -0.00007 -0.00003 1.91951 A59 1.90551 -0.00000 0.00001 -0.00001 0.00001 1.90552 A60 1.89875 0.00000 0.00003 0.00002 0.00004 1.89879 A61 1.89811 0.00000 0.00001 -0.00002 -0.00001 1.89810 A62 1.89065 0.00001 -0.00008 0.00005 -0.00004 1.89061 A63 1.79024 -0.00001 -0.00002 -0.00000 -0.00002 1.79021 A64 1.93810 0.00000 -0.00002 0.00006 0.00004 1.93814 A65 1.89277 0.00001 -0.00000 -0.00001 -0.00002 1.89275 A66 1.94382 0.00000 -0.00000 0.00001 0.00001 1.94383 A67 1.98287 0.00000 -0.00002 0.00001 -0.00001 1.98286 A68 1.91268 -0.00000 0.00006 -0.00006 0.00000 1.91268 A69 1.79790 0.00000 0.00007 0.00007 0.00014 1.79804 A70 1.98464 -0.00001 -0.00004 -0.00007 -0.00011 1.98452 A71 1.94126 0.00000 -0.00001 0.00005 0.00003 1.94129 A72 1.89404 0.00000 0.00001 0.00003 0.00004 1.89408 A73 1.93939 -0.00000 -0.00003 -0.00004 -0.00007 1.93932 A74 1.90443 0.00000 0.00000 -0.00002 -0.00002 1.90441 A75 1.89981 -0.00000 0.00012 0.00003 0.00015 1.89996 D1 0.83597 0.00001 0.00220 0.00063 0.00284 0.83881 D2 3.10370 0.00010 -0.00009 0.00102 0.00091 3.10461 D3 -1.30043 -0.00009 0.00167 0.00065 0.00232 -1.29811 D4 2.98351 -0.00001 0.00207 0.00010 0.00218 2.98568 D5 -1.03195 0.00008 -0.00022 0.00049 0.00025 -1.03170 D6 0.84710 -0.00011 0.00154 0.00011 0.00166 0.84876 D7 -1.25148 0.00001 0.00201 0.00047 0.00249 -1.24898 D8 1.01625 0.00010 -0.00028 0.00086 0.00057 1.01682 D9 2.89530 -0.00009 0.00149 0.00048 0.00197 2.89727 D10 -2.99914 -0.00002 0.00008 -0.00044 -0.00037 -2.99950 D11 -0.86660 -0.00001 0.00012 -0.00047 -0.00035 -0.86695 D12 1.14877 -0.00002 0.00015 -0.00058 -0.00043 1.14834 D13 1.14159 -0.00001 -0.00017 0.00061 0.00044 1.14203 D14 -3.00906 0.00000 -0.00013 0.00058 0.00046 -3.00860 D15 -0.99369 -0.00001 -0.00009 0.00047 0.00038 -0.99331 D16 -0.94673 0.00002 0.00024 0.00005 0.00029 -0.94644 D17 1.18581 0.00003 0.00029 0.00002 0.00031 1.18612 D18 -3.08200 0.00001 0.00032 -0.00009 0.00022 -3.08178 D19 -2.04171 0.00004 0.01406 0.00063 0.01471 -2.02699 D20 1.08408 0.00008 0.01643 -0.00062 0.01581 1.09989 D21 0.23555 0.00009 0.01188 0.00108 0.01296 0.24852 D22 -2.92185 0.00013 0.01424 -0.00017 0.01406 -2.90778 D23 2.40306 0.00002 0.01251 0.00117 0.01367 2.41674 D24 -0.75433 0.00006 0.01487 -0.00009 0.01477 -0.73956 D25 2.81861 0.00006 0.01012 -0.00018 0.00994 2.82855 D26 0.66354 0.00009 0.00971 0.00021 0.00992 0.67346 D27 -1.50989 0.00021 0.00928 0.00058 0.00986 -1.50002 D28 3.12121 0.00002 0.00076 0.00010 0.00086 3.12207 D29 -0.03573 0.00004 0.00076 -0.00014 0.00063 -0.03510 D30 -0.00544 -0.00002 -0.00145 0.00128 -0.00017 -0.00561 D31 3.12081 0.00000 -0.00145 0.00105 -0.00040 3.12041 D32 -3.12235 -0.00002 -0.00060 -0.00028 -0.00088 -3.12323 D33 0.04676 0.00001 -0.00057 0.00003 -0.00054 0.04622 D34 0.00347 0.00003 0.00175 -0.00153 0.00022 0.00369 D35 -3.11061 0.00005 0.00178 -0.00122 0.00056 -3.11005 D36 0.00212 -0.00001 0.00033 -0.00033 0.00000 0.00212 D37 3.13948 0.00002 0.00021 -0.00025 -0.00004 3.13944 D38 -3.12328 -0.00002 0.00034 -0.00008 0.00026 -3.12303 D39 0.01408 -0.00000 0.00022 -0.00000 0.00022 0.01430 D40 0.00326 0.00002 0.00052 -0.00040 0.00012 0.00339 D41 3.13894 -0.00000 0.00005 -0.00050 -0.00045 3.13849 D42 -3.13411 -0.00000 0.00064 -0.00048 0.00016 -3.13394 D43 0.00157 -0.00002 0.00017 -0.00058 -0.00041 0.00116 D44 -0.00520 -0.00001 -0.00023 0.00015 -0.00008 -0.00528 D45 3.12859 -0.00002 -0.00073 0.00060 -0.00013 3.12846 D46 -3.14089 0.00001 0.00024 0.00026 0.00050 -3.14039 D47 -0.00710 -0.00000 -0.00026 0.00071 0.00045 -0.00665 D48 0.00182 -0.00001 -0.00093 0.00084 -0.00010 0.00172 D49 3.11553 -0.00004 -0.00096 0.00054 -0.00043 3.11510 D50 -3.13196 -0.00000 -0.00042 0.00038 -0.00005 -3.13201 D51 -0.01826 -0.00003 -0.00046 0.00008 -0.00037 -0.01863 D52 -2.71811 -0.00003 0.00333 -0.00268 0.00065 -2.71746 D53 -0.60030 -0.00003 0.00303 -0.00262 0.00041 -0.59990 D54 1.46049 -0.00006 0.00305 -0.00246 0.00059 1.46108 D55 -1.01836 -0.00000 -0.00033 0.00044 0.00011 -1.01825 D56 1.06887 -0.00000 -0.00013 0.00034 0.00021 1.06908 D57 -3.11751 -0.00000 -0.00010 0.00031 0.00021 -3.11729 D58 -3.12292 0.00002 0.00044 0.00058 0.00102 -3.12190 D59 -1.03570 0.00002 0.00064 0.00049 0.00113 -1.03457 D60 1.06112 0.00002 0.00067 0.00046 0.00113 1.06225 D61 1.10819 -0.00002 -0.00010 -0.00033 -0.00043 1.10776 D62 -3.08777 -0.00002 0.00010 -0.00042 -0.00032 -3.08809 D63 -0.99096 -0.00002 0.00013 -0.00045 -0.00032 -0.99128 D64 -3.07990 -0.00001 -0.00006 -0.00090 -0.00096 -3.08086 D65 -0.97111 -0.00001 -0.00002 -0.00086 -0.00088 -0.97199 D66 1.07382 -0.00001 0.00010 -0.00085 -0.00076 1.07306 D67 1.07833 0.00000 0.00023 -0.00097 -0.00074 1.07759 D68 -3.09607 0.00001 0.00027 -0.00093 -0.00066 -3.09673 D69 -1.05113 0.00001 0.00038 -0.00092 -0.00054 -1.05167 D70 -0.93446 -0.00001 0.00015 -0.00091 -0.00076 -0.93522 D71 1.17432 -0.00001 0.00019 -0.00087 -0.00069 1.17364 D72 -3.06393 -0.00000 0.00030 -0.00086 -0.00056 -3.06449 D73 -3.07589 0.00001 -0.00016 0.00027 0.00011 -3.07577 D74 -0.97513 0.00001 -0.00020 0.00032 0.00012 -0.97501 D75 1.11410 0.00001 -0.00019 0.00028 0.00009 1.11419 D76 1.04238 -0.00001 -0.00031 0.00015 -0.00016 1.04221 D77 -3.14005 -0.00001 -0.00035 0.00019 -0.00016 -3.14021 D78 -1.05083 -0.00001 -0.00034 0.00016 -0.00019 -1.05101 D79 -0.94230 -0.00000 -0.00018 0.00014 -0.00004 -0.94235 D80 1.15845 0.00000 -0.00022 0.00018 -0.00004 1.15841 D81 -3.03551 -0.00000 -0.00022 0.00015 -0.00007 -3.03557 D82 1.84445 -0.00001 -0.00078 -0.00041 -0.00120 1.84325 D83 -2.27883 -0.00000 -0.00074 -0.00038 -0.00112 -2.27995 D84 -0.24642 -0.00001 -0.00095 -0.00035 -0.00129 -0.24772 D85 -2.28002 -0.00001 0.00084 0.00041 0.00125 -2.27877 D86 1.84555 -0.00000 0.00092 0.00049 0.00141 1.84696 D87 -0.15729 0.00001 0.00105 0.00050 0.00155 -0.15573 D88 0.51871 0.00000 0.00050 0.00006 0.00056 0.51927 D89 -1.55947 0.00000 0.00052 0.00002 0.00054 -1.55893 D90 2.62118 0.00000 0.00046 0.00006 0.00053 2.62170 D91 -0.59760 0.00001 0.00015 0.00026 0.00040 -0.59720 D92 -2.64366 0.00000 0.00011 0.00022 0.00033 -2.64333 D93 1.48123 0.00000 0.00015 0.00027 0.00042 1.48165 D94 1.47656 0.00001 0.00011 0.00033 0.00045 1.47701 D95 -0.56949 0.00000 0.00008 0.00030 0.00037 -0.56912 D96 -2.72779 0.00000 0.00011 0.00035 0.00046 -2.72733 D97 -2.63664 0.00000 0.00017 0.00027 0.00045 -2.63619 D98 1.60049 -0.00000 0.00014 0.00023 0.00037 1.60086 D99 -0.55780 0.00000 0.00017 0.00029 0.00046 -0.55735 D100 0.46474 -0.00001 -0.00074 -0.00047 -0.00121 0.46353 D101 2.57384 -0.00001 -0.00074 -0.00051 -0.00125 2.57259 D102 -1.61540 -0.00001 -0.00075 -0.00054 -0.00129 -1.61669 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.041806 0.001800 NO RMS Displacement 0.009717 0.001200 NO Predicted change in Energy=-6.635239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068599 -0.154420 0.026754 2 6 0 0.032121 -0.333537 1.581584 3 8 0 1.182491 -0.435159 2.151546 4 6 0 -0.890483 0.767909 2.188957 5 6 0 -0.321536 1.713891 3.040002 6 6 0 -1.087096 2.736430 3.596184 7 6 0 -2.446861 2.829045 3.309814 8 6 0 -3.029578 1.885433 2.465380 9 6 0 -2.256604 0.867801 1.911854 10 1 0 -2.716381 0.120981 1.275382 11 1 0 -4.091753 1.940344 2.244566 12 1 0 -3.047965 3.622332 3.743112 13 1 0 -0.623860 3.462142 4.258689 14 1 0 0.735327 1.601751 3.254542 15 8 0 -0.849791 -1.642707 1.682976 16 6 0 -0.734560 -2.281670 2.923845 17 6 0 -1.078644 -3.759522 2.770776 18 1 0 -2.091616 -3.888270 2.376646 19 1 0 -0.384611 -4.242351 2.077248 20 1 0 -1.018858 -4.275517 3.736627 21 1 0 0.288822 -2.160488 3.300219 22 1 0 -1.413574 -1.827645 3.670404 23 6 0 0.999226 -1.175081 -0.614498 24 6 0 1.282477 -0.998894 -2.100440 25 6 0 2.154282 -2.119550 -2.657510 26 1 0 2.392074 -1.926625 -3.705866 27 1 0 3.081432 -2.187832 -2.086370 28 1 0 1.627166 -3.072686 -2.586153 29 8 0 0.076211 -0.965573 -2.897962 30 6 0 -0.154550 0.375033 -3.302084 31 6 0 1.254645 0.945460 -3.377878 32 8 0 1.928342 0.271941 -2.329658 33 1 0 1.304200 2.019826 -3.188216 34 1 0 1.719803 0.729678 -4.350855 35 1 0 -0.762276 0.909305 -2.563968 36 1 0 -0.673483 0.361852 -4.263257 37 1 0 1.949137 -1.144946 -0.073294 38 1 0 0.584837 -2.175882 -0.468317 39 1 0 -0.940253 -0.235695 -0.387334 40 1 0 0.437839 0.858138 -0.163402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565539 0.000000 3 O 2.415432 1.287842 0.000000 4 C 2.538829 1.559899 2.397081 0.000000 5 C 3.566855 2.538507 2.769452 1.393865 0.000000 6 C 4.736400 3.838745 4.158964 2.427761 1.393200 7 C 5.099715 4.374249 5.016852 2.815477 2.415238 8 C 4.439212 3.883159 4.819249 2.429196 2.773646 9 C 3.163085 2.605868 3.685448 1.397515 2.394384 10 H 3.064479 2.802607 4.034620 2.141737 3.374393 11 H 5.158998 4.755672 5.785267 3.409666 3.859863 12 H 6.147207 5.459673 6.073967 3.901007 3.401460 13 H 5.609661 4.690883 4.784549 3.407898 2.152436 14 H 3.734606 2.653041 2.359143 2.115189 1.084233 15 O 2.408633 1.581763 2.409959 2.463481 3.658869 16 C 3.682851 2.486902 2.771486 3.140749 4.018531 17 C 4.673605 3.792802 4.067871 4.568539 5.532084 18 H 4.912246 4.216456 4.763867 4.812270 5.912481 19 H 4.595771 3.962092 4.117772 5.036972 6.033879 20 H 5.650590 4.613889 4.701784 5.277112 6.069972 21 H 3.845567 2.521379 2.257179 3.346815 3.930783 22 H 4.274659 2.947127 3.314438 3.034009 3.759312 23 C 1.522833 2.542885 2.869159 3.899432 4.842101 24 C 2.590674 3.945047 4.290359 5.122722 6.029611 25 C 3.926459 5.065898 5.187347 6.410636 7.299766 26 H 4.740431 6.005367 6.164157 7.265303 8.131652 27 H 4.204427 5.117674 4.963644 6.541478 7.285829 28 H 4.215767 5.236138 5.440596 6.624984 7.639528 29 O 3.035126 4.524130 5.196415 5.460422 6.526649 30 C 3.378058 4.938333 5.673286 5.554051 6.484017 31 C 3.769345 5.265612 5.699636 5.968480 6.653121 32 O 3.032013 4.388630 4.597550 5.348798 5.997867 33 H 4.073093 5.468775 5.878335 5.941206 6.444169 34 H 4.761467 6.258797 6.627728 7.041605 7.730492 35 H 2.921250 4.400151 5.275014 4.756756 5.678564 36 H 4.384223 5.928205 6.725293 6.468620 7.435689 37 H 2.127810 2.659316 2.457938 4.103686 4.798075 38 H 2.144273 2.811018 3.201717 4.231263 5.316028 39 H 1.093552 2.198117 3.315379 2.765316 3.991281 40 H 1.094427 2.151667 2.754289 2.702994 3.401582 6 7 8 9 10 6 C 0.000000 7 C 1.392677 0.000000 8 C 2.403363 1.393927 0.000000 9 C 2.774256 2.415982 1.392644 0.000000 10 H 3.857625 3.397817 2.151157 1.083619 0.000000 11 H 3.389483 2.151793 1.086273 2.151469 2.478114 12 H 2.156715 1.085531 2.156329 3.401059 4.296405 13 H 1.086350 2.150467 3.389609 3.860582 4.943897 14 H 2.173808 3.411104 3.857171 3.360527 4.245473 15 O 4.784717 5.019342 4.220355 2.886893 2.600170 16 C 5.075200 5.403735 4.779335 3.641416 3.523886 17 C 6.548188 6.750689 5.980379 4.851542 4.469529 18 H 6.810506 6.791121 5.850068 4.781575 4.204427 19 H 7.176632 7.468382 6.685524 5.444756 5.011867 20 H 7.013686 7.259212 6.604269 5.596028 5.316814 21 H 5.095150 5.690298 5.298887 4.192527 4.282092 22 H 4.576339 4.783562 4.224985 3.326955 3.351206 23 C 6.114124 6.580940 5.923146 4.599592 4.365451 24 C 7.212424 7.604731 6.910852 5.666405 5.351744 25 C 8.555452 9.014880 8.316026 7.018494 6.649133 26 H 9.336415 9.759685 9.055958 7.808828 7.423061 27 H 8.597464 9.211399 8.640275 7.336027 7.088485 28 H 8.906984 9.283887 8.472674 7.130440 6.631544 29 O 7.565187 7.700747 6.821994 5.651337 5.137701 30 C 7.350642 7.415798 6.618968 5.643279 5.251735 31 C 7.571584 7.872374 7.306284 6.349501 6.172653 32 O 7.090992 7.581875 7.083552 5.988258 5.881543 33 H 7.229102 7.546502 7.124805 6.325915 6.300349 34 H 8.663785 8.969632 8.387697 7.419731 7.190604 35 H 6.433613 6.405041 5.602484 4.718868 4.379565 36 H 8.220737 8.159860 7.290202 6.394861 5.908297 37 H 6.144011 6.823696 6.357332 5.067565 5.018821 38 H 6.591384 6.965254 6.177771 4.796145 4.383390 39 H 4.972274 5.033031 4.123401 2.869973 2.458958 40 H 4.470783 4.926378 4.470885 3.401000 3.544377 11 12 13 14 15 11 H 0.000000 12 H 2.482784 0.000000 13 H 4.289387 2.483499 0.000000 14 H 4.943218 4.316799 2.513316 0.000000 15 O 4.864561 6.066033 5.722309 3.938137 0.000000 16 C 5.436687 6.393769 5.897918 4.165440 1.400467 17 C 6.468709 7.701652 7.387364 5.680473 2.390939 18 H 6.163663 7.693567 7.728192 6.237198 2.658169 19 H 7.210868 8.468872 8.010938 6.065790 2.670205 20 H 7.092663 8.154345 7.765304 6.152386 3.343315 21 H 6.092673 6.691136 5.776298 3.788917 2.044508 22 H 4.837706 5.690234 5.380666 4.068350 2.074108 23 C 6.618020 7.640923 6.919986 4.769686 2.985955 24 C 7.510030 8.617167 7.998343 5.978174 4.390365 25 C 8.917737 10.049903 9.311668 7.128385 5.300156 26 H 9.612549 10.764396 10.078135 7.977563 6.295229 27 H 9.340954 10.262084 9.268827 6.956326 5.473540 28 H 9.009571 10.331492 9.727434 7.533887 5.138641 29 O 7.229237 8.655242 8.444668 6.699171 4.722392 30 C 6.979763 8.279589 8.180207 6.729492 5.422680 31 C 7.822126 8.739943 8.257096 6.685013 6.061312 32 O 7.742650 8.536234 7.752253 5.863016 5.242626 33 H 7.657529 8.339825 7.826499 6.481322 6.463926 34 H 8.873527 9.829108 9.331847 7.718275 6.974105 35 H 5.938894 7.236308 7.285931 6.047922 4.955498 36 H 7.518509 8.964979 9.068507 7.748509 6.277502 37 H 7.168253 7.890686 6.827273 4.482429 3.341594 38 H 6.795112 8.034468 7.456061 5.305925 2.640170 39 H 4.646934 6.032197 5.946396 4.409879 2.504805 40 H 5.242775 5.920512 5.240509 3.510527 3.364718 16 17 18 19 20 16 C 0.000000 17 C 1.525081 0.000000 18 H 2.173060 1.094544 0.000000 19 H 2.164130 1.093520 1.768864 0.000000 20 H 2.171835 1.096674 1.774914 1.776769 0.000000 21 H 1.097112 2.169605 3.082970 2.506656 2.524644 22 H 1.106594 2.157235 2.525812 3.070459 2.480376 23 C 4.092728 4.738877 5.085434 4.309135 5.711187 24 C 5.563937 6.076570 6.306925 5.545473 7.078401 25 C 6.286749 6.527450 6.818999 5.776694 7.456675 26 H 7.338594 7.573129 7.806950 6.820335 8.517185 27 H 6.298638 6.585461 7.040626 5.793981 7.421462 28 H 6.046779 6.040682 6.254910 5.211782 6.958865 29 O 6.023529 6.424518 6.408052 5.975145 7.494844 30 C 6.793870 7.404602 7.360432 7.092981 8.480454 31 C 7.354116 8.086226 8.226600 7.704476 9.112826 32 O 6.419600 7.163036 7.457661 6.719330 8.134198 33 H 7.747045 8.636458 8.798003 8.354164 9.642687 34 H 8.247022 8.871407 9.006199 8.394650 9.897455 35 H 6.348163 7.096304 7.013810 6.944284 8.163683 36 H 7.658092 8.162567 8.010178 7.841182 9.253250 37 H 4.180576 4.908381 5.464038 4.434538 5.755430 38 H 3.641258 3.970744 4.264913 3.419068 4.966071 39 H 3.897720 4.733938 4.722978 4.736686 5.773508 40 H 4.556754 5.677315 5.947972 5.631334 6.609584 21 22 23 24 25 21 H 0.000000 22 H 1.773689 0.000000 23 C 4.098867 4.960628 0.000000 24 C 5.612822 6.423252 1.522924 0.000000 25 C 6.243089 7.270303 2.529837 1.525201 0.000000 26 H 7.318715 8.300729 3.472952 2.160851 1.092160 27 H 6.067516 7.312678 2.743656 2.156387 1.091087 28 H 6.105134 7.066877 2.807604 2.157624 1.091518 29 O 6.315891 6.790145 2.471854 1.446454 2.389112 30 C 7.086315 7.419739 3.310162 2.323074 3.459642 31 C 7.428103 8.030429 3.492593 2.326614 3.274532 32 O 6.348248 7.181741 2.428766 1.443850 2.424410 33 H 7.784973 8.320457 4.113936 3.208801 4.258958 34 H 8.302994 8.983238 4.255315 2.871164 3.342796 35 H 6.702024 6.839772 3.353802 2.834978 4.205831 36 H 8.030841 8.263451 4.298088 3.217948 4.090480 37 H 3.894684 5.078305 1.093682 2.138945 2.769496 38 H 3.780176 4.609114 1.093018 2.129749 2.694234 39 H 4.337453 4.384470 2.166940 2.908219 4.275366 40 H 4.596844 5.033809 2.156994 2.813201 4.246572 26 27 28 29 30 26 H 0.000000 27 H 1.779385 0.000000 28 H 1.775471 1.774159 0.000000 29 O 2.634303 3.344241 2.634884 0.000000 30 C 3.456293 4.303233 3.946371 1.419080 0.000000 31 C 3.106475 3.850020 4.112311 2.295882 1.522157 32 O 2.634898 2.727506 3.367942 2.298869 2.301017 33 H 4.126246 4.698617 5.138139 3.241113 2.201423 34 H 2.814943 3.936215 4.192938 2.772394 2.176900 35 H 4.392761 4.959278 4.643940 2.080812 1.095259 36 H 3.865935 5.033797 4.461134 2.046491 1.092391 37 H 3.742030 2.534200 3.183443 3.393932 4.142574 38 H 3.716175 2.975100 2.525062 2.761653 3.883825 39 H 4.997630 4.782416 4.413046 2.805205 3.079949 40 H 4.911515 4.468144 4.768186 3.306738 3.230424 31 32 33 34 35 31 C 0.000000 32 O 1.416425 0.000000 33 H 1.092104 2.044939 0.000000 34 H 1.099826 2.082847 1.785760 0.000000 35 H 2.175254 2.774988 2.427606 3.063649 0.000000 36 H 2.200493 3.242897 2.795679 2.422970 1.787504 37 H 3.971447 2.664428 4.487145 4.675932 4.216060 38 H 4.319371 3.355806 5.051664 4.980415 3.965457 39 H 3.893079 3.501307 4.239091 4.870046 2.465855 40 H 3.317779 2.694047 3.354043 4.381175 2.684327 36 37 38 39 40 36 H 0.000000 37 H 5.167627 0.000000 38 H 4.735508 1.755046 0.000000 39 H 3.930778 3.045313 2.469167 0.000000 40 H 4.276698 2.510874 3.052844 1.773627 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467223 -0.127898 -0.048541 2 6 0 -0.874632 0.506245 -0.546738 3 8 0 -0.870440 0.915916 -1.767675 4 6 0 -2.044572 -0.465258 -0.199310 5 6 0 -2.768203 -1.032687 -1.246804 6 6 0 -3.809444 -1.925718 -1.003242 7 6 0 -4.148741 -2.267045 0.303632 8 6 0 -3.437231 -1.701556 1.360518 9 6 0 -2.396327 -0.811450 1.108156 10 1 0 -1.860619 -0.354107 1.931615 11 1 0 -3.700863 -1.950830 2.384408 12 1 0 -4.961140 -2.960196 0.498380 13 1 0 -4.361818 -2.354823 -1.834452 14 1 0 -2.488340 -0.731857 -2.250168 15 8 0 -1.037513 1.665988 0.516483 16 6 0 -1.935723 2.658769 0.105496 17 6 0 -1.611220 3.967365 0.818341 18 1 0 -1.660305 3.845461 1.904967 19 1 0 -0.601258 4.299903 0.563036 20 1 0 -2.318680 4.754061 0.529719 21 1 0 -1.864951 2.783747 -0.982174 22 1 0 -2.979502 2.371316 0.334507 23 6 0 1.652046 0.757994 -0.409663 24 6 0 3.037464 0.177781 -0.158133 25 6 0 4.146219 1.176376 -0.473898 26 1 0 5.124050 0.706823 -0.346689 27 1 0 4.048241 1.527414 -1.502316 28 1 0 4.078000 2.034128 0.197682 29 8 0 3.225360 -0.242884 1.212986 30 6 0 3.180766 -1.660648 1.254777 31 6 0 3.709281 -2.049380 -0.118730 32 8 0 3.222429 -1.013352 -0.952925 33 1 0 3.320352 -3.001725 -0.485421 34 1 0 4.808591 -2.081815 -0.127863 35 1 0 2.156156 -2.017741 1.403942 36 1 0 3.811260 -2.002160 2.078892 37 1 0 1.567677 1.009755 -1.470624 38 1 0 1.576082 1.697263 0.144135 39 1 0 0.426677 -0.300198 1.030590 40 1 0 0.560261 -1.097111 -0.548282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5158653 0.2235687 0.1822440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.2082303299 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.22D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.13D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001223 0.000481 -0.000547 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424115253 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027922 -0.000010990 0.000175913 2 6 -0.000122709 0.000067296 -0.000165640 3 8 0.000177314 0.000010374 0.000062000 4 6 -0.000019440 0.000003100 0.000005016 5 6 -0.000022916 0.000065434 0.000026041 6 6 0.000033102 -0.000039480 0.000019326 7 6 -0.000034805 -0.000029159 -0.000050802 8 6 -0.000028927 0.000080584 0.000044090 9 6 0.000089032 -0.000097215 -0.000015788 10 1 -0.000016438 0.000002361 0.000020712 11 1 0.000001923 -0.000010941 0.000000490 12 1 -0.000000932 -0.000002024 0.000006768 13 1 0.000005962 0.000010313 -0.000020341 14 1 -0.000003224 -0.000030795 0.000006526 15 8 -0.000082983 -0.000049409 -0.000241638 16 6 0.000024591 -0.000030183 0.000257385 17 6 -0.000024764 0.000040671 -0.000015078 18 1 -0.000001139 -0.000013062 0.000001673 19 1 0.000004938 0.000000030 -0.000003754 20 1 0.000000901 0.000002106 -0.000002262 21 1 -0.000020587 -0.000023573 -0.000036062 22 1 0.000020096 0.000047094 -0.000024627 23 6 0.000019470 -0.000018608 -0.000072136 24 6 -0.000032413 -0.000017431 0.000005703 25 6 0.000009235 0.000002311 0.000001403 26 1 -0.000000223 0.000000651 0.000000636 27 1 -0.000000637 -0.000002055 -0.000002221 28 1 -0.000003396 0.000000997 0.000002705 29 8 0.000026292 0.000007245 0.000014234 30 6 -0.000003600 -0.000013372 0.000010799 31 6 0.000010089 -0.000002093 0.000000937 32 8 0.000009916 0.000015196 -0.000019643 33 1 -0.000004894 0.000002268 0.000002157 34 1 0.000001275 0.000004578 0.000001929 35 1 -0.000003593 0.000003166 -0.000002367 36 1 -0.000000177 0.000000662 0.000000095 37 1 -0.000000609 0.000011707 0.000008265 38 1 -0.000007672 0.000020749 0.000008377 39 1 -0.000018635 0.000010304 -0.000009778 40 1 -0.000007346 -0.000018805 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257385 RMS 0.000051007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186413 RMS 0.000029688 Search for a local minimum. Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -7.68D-06 DEPred=-6.64D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 2.0182D+00 1.2152D-01 Trust test= 1.16D+00 RLast= 4.05D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00257 0.00296 0.00374 0.00432 0.00462 Eigenvalues --- 0.00478 0.00707 0.00949 0.01171 0.01390 Eigenvalues --- 0.01602 0.02111 0.02144 0.02159 0.02172 Eigenvalues --- 0.02184 0.02190 0.02218 0.02318 0.03134 Eigenvalues --- 0.03325 0.03722 0.04740 0.04850 0.04951 Eigenvalues --- 0.05048 0.05077 0.05190 0.05547 0.05610 Eigenvalues --- 0.05707 0.05725 0.05765 0.05974 0.06110 Eigenvalues --- 0.07888 0.07943 0.09015 0.09109 0.09954 Eigenvalues --- 0.10377 0.10848 0.10976 0.11088 0.11195 Eigenvalues --- 0.11594 0.11984 0.12017 0.12725 0.13798 Eigenvalues --- 0.14782 0.15327 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16013 Eigenvalues --- 0.16088 0.16281 0.18225 0.19395 0.19719 Eigenvalues --- 0.21860 0.21985 0.22002 0.22088 0.22160 Eigenvalues --- 0.22227 0.23329 0.25561 0.27731 0.28126 Eigenvalues --- 0.28378 0.28577 0.29512 0.29874 0.30095 Eigenvalues --- 0.30244 0.32812 0.33269 0.33709 0.34010 Eigenvalues --- 0.34142 0.34248 0.34416 0.34445 0.34466 Eigenvalues --- 0.34489 0.34519 0.34533 0.34562 0.34589 Eigenvalues --- 0.34649 0.34692 0.35265 0.35271 0.35359 Eigenvalues --- 0.35628 0.35648 0.35739 0.37376 0.41040 Eigenvalues --- 0.42129 0.42164 0.42425 0.45849 0.46246 Eigenvalues --- 0.46825 0.47012 0.47381 0.70251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.74680187D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89028 0.18195 -0.17809 0.17637 -0.09196 RFO-DIIS coefs: -0.03961 0.04408 0.01699 Iteration 1 RMS(Cart)= 0.00368056 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95844 -0.00013 0.00008 -0.00065 -0.00057 2.95787 R2 2.87774 0.00002 0.00001 0.00009 0.00010 2.87784 R3 2.06651 0.00002 -0.00012 0.00016 0.00004 2.06656 R4 2.06817 -0.00002 0.00006 -0.00011 -0.00005 2.06811 R5 2.43367 0.00019 -0.00020 0.00033 0.00014 2.43380 R6 2.94778 -0.00002 -0.00007 -0.00004 -0.00011 2.94767 R7 2.98910 0.00006 0.00159 -0.00062 0.00097 2.99007 R8 2.63402 0.00001 -0.00002 0.00009 0.00007 2.63409 R9 2.64092 -0.00005 -0.00001 -0.00009 -0.00010 2.64082 R10 2.63277 -0.00003 0.00002 -0.00011 -0.00009 2.63268 R11 2.04890 0.00000 -0.00000 0.00001 0.00000 2.04891 R12 2.63178 0.00003 -0.00001 0.00008 0.00007 2.63185 R13 2.05290 -0.00000 0.00001 -0.00001 -0.00001 2.05290 R14 2.63414 -0.00004 0.00001 -0.00009 -0.00008 2.63406 R15 2.05136 0.00000 -0.00001 0.00001 -0.00000 2.05136 R16 2.63172 0.00005 -0.00007 0.00020 0.00013 2.63185 R17 2.05276 -0.00000 -0.00000 -0.00001 -0.00001 2.05275 R18 2.04774 -0.00001 0.00001 -0.00002 -0.00001 2.04774 R19 2.64650 0.00015 0.00007 0.00027 0.00034 2.64684 R20 2.88199 -0.00002 0.00001 -0.00010 -0.00009 2.88190 R21 2.07324 -0.00003 0.00001 -0.00005 -0.00004 2.07320 R22 2.09116 -0.00001 -0.00001 -0.00004 -0.00005 2.09111 R23 2.06839 0.00000 -0.00000 0.00001 0.00000 2.06839 R24 2.06645 0.00001 0.00002 -0.00001 0.00001 2.06646 R25 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 R26 2.87791 -0.00001 0.00002 -0.00004 -0.00002 2.87789 R27 2.06676 0.00000 -0.00003 0.00001 -0.00002 2.06674 R28 2.06551 -0.00001 -0.00000 -0.00003 -0.00003 2.06547 R29 2.88221 0.00000 0.00001 -0.00000 0.00001 2.88222 R30 2.73340 -0.00003 0.00002 -0.00009 -0.00007 2.73333 R31 2.72848 0.00002 -0.00001 0.00007 0.00006 2.72854 R32 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R33 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06185 R34 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R35 2.68167 -0.00001 -0.00001 -0.00002 -0.00003 2.68164 R36 2.87646 0.00001 -0.00001 0.00003 0.00002 2.87648 R37 2.06974 0.00000 0.00001 0.00000 0.00001 2.06975 R38 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R39 2.67666 -0.00001 -0.00000 -0.00000 -0.00001 2.67665 R40 2.06378 0.00000 -0.00000 0.00001 0.00001 2.06378 R41 2.07837 -0.00000 0.00000 -0.00001 -0.00001 2.07836 A1 1.93453 0.00005 0.00001 0.00013 0.00013 1.93466 A2 1.92418 -0.00002 -0.00005 -0.00004 -0.00008 1.92410 A3 1.86113 -0.00001 0.00040 -0.00029 0.00011 1.86124 A4 1.93319 -0.00000 -0.00031 0.00034 0.00003 1.93322 A5 1.91852 -0.00002 -0.00009 -0.00006 -0.00015 1.91837 A6 1.89043 0.00000 0.00007 -0.00011 -0.00004 1.89039 A7 2.01281 -0.00003 -0.00003 0.00019 0.00019 2.01300 A8 1.89621 0.00003 0.00051 -0.00025 0.00028 1.89649 A9 1.74299 0.00005 -0.00003 -0.00006 -0.00011 1.74289 A10 1.99513 0.00001 -0.00013 0.00010 0.00001 1.99513 A11 1.98707 0.00005 -0.00010 0.00011 0.00001 1.98708 A12 1.80256 -0.00010 -0.00029 -0.00015 -0.00046 1.80210 A13 2.06636 0.00005 0.00005 0.00005 0.00011 2.06647 A14 2.15487 -0.00006 0.00004 -0.00012 -0.00007 2.15480 A15 2.06186 0.00001 -0.00010 0.00006 -0.00003 2.06183 A16 2.11480 -0.00000 0.00004 -0.00002 0.00003 2.11483 A17 2.03588 -0.00002 -0.00014 0.00003 -0.00010 2.03577 A18 2.13240 0.00002 0.00009 -0.00002 0.00007 2.13247 A19 2.09813 -0.00000 0.00002 -0.00001 0.00001 2.09814 A20 2.09375 -0.00000 -0.00001 -0.00003 -0.00004 2.09371 A21 2.09130 0.00000 -0.00001 0.00004 0.00003 2.09132 A22 2.08026 0.00001 -0.00006 0.00004 -0.00002 2.08024 A23 2.10270 -0.00000 0.00004 -0.00006 -0.00002 2.10268 A24 2.10020 -0.00000 0.00003 0.00001 0.00004 2.10024 A25 2.09834 -0.00001 0.00002 -0.00002 -0.00000 2.09833 A26 2.09173 0.00001 0.00004 0.00006 0.00010 2.09183 A27 2.09309 -0.00000 -0.00005 -0.00004 -0.00010 2.09300 A28 2.11296 -0.00000 0.00008 -0.00006 0.00002 2.11298 A29 2.07369 0.00002 0.00028 -0.00006 0.00022 2.07392 A30 2.09619 -0.00002 -0.00037 0.00012 -0.00024 2.09595 A31 1.96985 -0.00019 0.00024 -0.00105 -0.00081 1.96903 A32 1.91201 -0.00002 0.00006 -0.00009 -0.00004 1.91197 A33 1.90744 0.00000 0.00005 -0.00013 -0.00008 1.90735 A34 1.93915 -0.00003 0.00021 -0.00047 -0.00026 1.93889 A35 1.93042 0.00001 -0.00008 0.00002 -0.00006 1.93036 A36 1.90377 0.00004 -0.00015 0.00036 0.00021 1.90399 A37 1.87089 -0.00000 -0.00010 0.00032 0.00022 1.87111 A38 1.93791 0.00002 -0.00007 0.00014 0.00006 1.93798 A39 1.92658 -0.00001 0.00007 -0.00012 -0.00004 1.92653 A40 1.93397 -0.00000 0.00005 -0.00003 0.00002 1.93399 A41 1.88291 -0.00000 -0.00001 0.00001 0.00000 1.88291 A42 1.88835 -0.00001 -0.00001 -0.00002 -0.00003 1.88832 A43 1.89253 0.00000 -0.00003 0.00001 -0.00002 1.89251 A44 2.03419 0.00001 -0.00008 0.00006 -0.00002 2.03417 A45 1.87962 -0.00001 0.00014 -0.00018 -0.00004 1.87958 A46 1.90253 -0.00001 -0.00004 -0.00004 -0.00009 1.90245 A47 1.89452 0.00000 -0.00000 0.00002 0.00002 1.89454 A48 1.88277 0.00001 -0.00004 0.00016 0.00011 1.88288 A49 1.86328 0.00001 0.00004 -0.00001 0.00002 1.86330 A50 1.95809 0.00000 -0.00001 -0.00000 -0.00001 1.95808 A51 1.96658 -0.00001 0.00002 -0.00003 -0.00001 1.96658 A52 1.91763 0.00000 -0.00001 0.00001 0.00000 1.91764 A53 1.86735 0.00000 0.00000 -0.00000 -0.00000 1.86735 A54 1.91032 -0.00000 -0.00000 0.00003 0.00003 1.91035 A55 1.83924 -0.00000 -0.00000 -0.00001 -0.00001 1.83923 A56 1.92331 -0.00000 0.00001 -0.00001 0.00000 1.92331 A57 1.91825 0.00001 0.00000 0.00003 0.00003 1.91829 A58 1.91951 -0.00001 -0.00000 -0.00004 -0.00005 1.91947 A59 1.90552 -0.00000 -0.00000 0.00001 0.00000 1.90552 A60 1.89879 0.00000 -0.00001 0.00002 0.00001 1.89880 A61 1.89810 0.00000 0.00000 -0.00001 -0.00000 1.89810 A62 1.89061 0.00001 0.00001 0.00002 0.00003 1.89064 A63 1.79021 0.00000 0.00000 0.00001 0.00002 1.79023 A64 1.93814 0.00000 -0.00001 0.00003 0.00002 1.93817 A65 1.89275 0.00000 0.00001 -0.00001 -0.00000 1.89275 A66 1.94383 0.00000 -0.00001 0.00002 0.00001 1.94385 A67 1.98286 -0.00000 -0.00000 -0.00002 -0.00002 1.98284 A68 1.91268 -0.00000 0.00000 -0.00003 -0.00003 1.91265 A69 1.79804 -0.00000 -0.00002 0.00003 0.00001 1.79804 A70 1.98452 -0.00000 0.00002 -0.00005 -0.00003 1.98449 A71 1.94129 0.00000 -0.00001 0.00002 0.00002 1.94131 A72 1.89408 0.00000 -0.00001 0.00002 0.00001 1.89409 A73 1.93932 0.00000 0.00001 -0.00001 0.00000 1.93932 A74 1.90441 -0.00000 0.00000 -0.00001 -0.00001 1.90440 A75 1.89996 -0.00000 -0.00002 0.00004 0.00002 1.89998 D1 0.83881 0.00001 -0.00114 -0.00034 -0.00147 0.83734 D2 3.10461 0.00002 -0.00077 -0.00027 -0.00105 3.10356 D3 -1.29811 -0.00007 -0.00099 -0.00053 -0.00151 -1.29963 D4 2.98568 0.00003 -0.00157 0.00016 -0.00140 2.98429 D5 -1.03170 0.00004 -0.00119 0.00023 -0.00098 -1.03268 D6 0.84876 -0.00005 -0.00141 -0.00003 -0.00144 0.84732 D7 -1.24898 0.00002 -0.00128 -0.00015 -0.00143 -1.25041 D8 1.01682 0.00003 -0.00091 -0.00008 -0.00101 1.01581 D9 2.89727 -0.00006 -0.00113 -0.00035 -0.00147 2.89581 D10 -2.99950 0.00000 -0.00023 0.00008 -0.00016 -2.99966 D11 -0.86695 0.00001 -0.00018 0.00000 -0.00018 -0.86713 D12 1.14834 -0.00000 -0.00008 -0.00014 -0.00022 1.14812 D13 1.14203 -0.00001 0.00003 -0.00020 -0.00017 1.14186 D14 -3.00860 -0.00001 0.00009 -0.00028 -0.00019 -3.00879 D15 -0.99331 -0.00001 0.00018 -0.00042 -0.00023 -0.99355 D16 -0.94644 0.00001 0.00020 -0.00024 -0.00004 -0.94648 D17 1.18612 0.00001 0.00026 -0.00032 -0.00006 1.18605 D18 -3.08178 -0.00000 0.00035 -0.00046 -0.00010 -3.08189 D19 -2.02699 0.00002 0.00115 0.00003 0.00120 -2.02580 D20 1.09989 0.00003 0.00197 -0.00031 0.00167 1.10156 D21 0.24852 0.00001 0.00156 0.00016 0.00172 0.25023 D22 -2.90778 0.00002 0.00238 -0.00018 0.00219 -2.90559 D23 2.41674 0.00000 0.00118 0.00024 0.00141 2.41815 D24 -0.73956 0.00001 0.00200 -0.00010 0.00189 -0.73767 D25 2.82855 0.00004 0.00445 0.00007 0.00452 2.83308 D26 0.67346 0.00003 0.00454 -0.00018 0.00436 0.67782 D27 -1.50002 0.00006 0.00492 -0.00026 0.00466 -1.49536 D28 3.12207 -0.00000 0.00090 -0.00069 0.00021 3.12228 D29 -0.03510 -0.00000 0.00133 -0.00128 0.00005 -0.03505 D30 -0.00561 -0.00001 0.00013 -0.00037 -0.00024 -0.00585 D31 3.12041 -0.00001 0.00056 -0.00096 -0.00040 3.12001 D32 -3.12323 -0.00000 -0.00069 0.00039 -0.00030 -3.12353 D33 0.04622 0.00001 -0.00041 0.00015 -0.00026 0.04596 D34 0.00369 0.00001 0.00013 0.00005 0.00018 0.00387 D35 -3.11005 0.00002 0.00041 -0.00019 0.00022 -3.10983 D36 0.00212 0.00001 -0.00024 0.00036 0.00012 0.00224 D37 3.13944 0.00001 -0.00022 0.00045 0.00023 3.13967 D38 -3.12303 0.00001 -0.00069 0.00098 0.00029 -3.12274 D39 0.01430 0.00002 -0.00068 0.00107 0.00039 0.01469 D40 0.00339 0.00001 0.00009 -0.00002 0.00007 0.00346 D41 3.13849 -0.00000 0.00005 -0.00027 -0.00023 3.13827 D42 -3.13394 -0.00000 0.00007 -0.00010 -0.00003 -3.13397 D43 0.00116 -0.00001 0.00003 -0.00036 -0.00033 0.00083 D44 -0.00528 -0.00001 0.00016 -0.00030 -0.00014 -0.00541 D45 3.12846 -0.00001 0.00004 -0.00017 -0.00012 3.12834 D46 -3.14039 0.00000 0.00021 -0.00004 0.00016 -3.14023 D47 -0.00665 -0.00000 0.00008 0.00009 0.00017 -0.00648 D48 0.00172 -0.00000 -0.00027 0.00028 0.00001 0.00174 D49 3.11510 -0.00001 -0.00055 0.00053 -0.00002 3.11508 D50 -3.13201 0.00000 -0.00015 0.00015 -0.00000 -3.13201 D51 -0.01863 -0.00000 -0.00043 0.00039 -0.00004 -0.01867 D52 -2.71746 -0.00005 -0.00008 -0.00282 -0.00290 -2.72036 D53 -0.59990 -0.00005 -0.00011 -0.00293 -0.00304 -0.60294 D54 1.46108 -0.00007 -0.00007 -0.00291 -0.00298 1.45810 D55 -1.01825 0.00000 -0.00034 0.00017 -0.00017 -1.01842 D56 1.06908 0.00001 -0.00035 0.00019 -0.00016 1.06892 D57 -3.11729 0.00000 -0.00031 0.00012 -0.00020 -3.11749 D58 -3.12190 0.00001 -0.00039 0.00038 -0.00001 -3.12191 D59 -1.03457 0.00001 -0.00040 0.00040 0.00001 -1.03456 D60 1.06225 0.00001 -0.00036 0.00033 -0.00003 1.06221 D61 1.10776 -0.00002 -0.00013 -0.00024 -0.00038 1.10738 D62 -3.08809 -0.00001 -0.00014 -0.00022 -0.00036 -3.08846 D63 -0.99128 -0.00002 -0.00011 -0.00030 -0.00040 -0.99168 D64 -3.08086 -0.00000 0.00031 -0.00073 -0.00041 -3.08127 D65 -0.97199 -0.00000 0.00032 -0.00075 -0.00043 -0.97243 D66 1.07306 -0.00000 0.00033 -0.00077 -0.00044 1.07262 D67 1.07759 0.00000 0.00018 -0.00054 -0.00036 1.07723 D68 -3.09673 0.00001 0.00019 -0.00057 -0.00038 -3.09711 D69 -1.05167 0.00000 0.00020 -0.00059 -0.00039 -1.05206 D70 -0.93522 -0.00001 0.00017 -0.00062 -0.00045 -0.93568 D71 1.17364 -0.00001 0.00018 -0.00065 -0.00047 1.17317 D72 -3.06449 -0.00001 0.00018 -0.00066 -0.00048 -3.06497 D73 -3.07577 -0.00000 0.00005 -0.00005 0.00000 -3.07577 D74 -0.97501 -0.00000 0.00005 -0.00002 0.00003 -0.97498 D75 1.11419 -0.00000 0.00005 -0.00004 0.00002 1.11420 D76 1.04221 0.00000 0.00003 -0.00001 0.00002 1.04223 D77 -3.14021 0.00000 0.00003 0.00001 0.00004 -3.14017 D78 -1.05101 0.00000 0.00003 -0.00000 0.00003 -1.05098 D79 -0.94235 -0.00000 0.00003 -0.00001 0.00002 -0.94233 D80 1.15841 0.00000 0.00003 0.00001 0.00004 1.15846 D81 -3.03557 0.00000 0.00004 -0.00001 0.00003 -3.03554 D82 1.84325 -0.00000 0.00017 -0.00031 -0.00013 1.84311 D83 -2.27995 -0.00000 0.00018 -0.00033 -0.00015 -2.28011 D84 -0.24772 -0.00000 0.00017 -0.00031 -0.00013 -0.24785 D85 -2.27877 0.00001 -0.00023 0.00044 0.00020 -2.27857 D86 1.84696 0.00000 -0.00022 0.00042 0.00020 1.84716 D87 -0.15573 0.00000 -0.00022 0.00041 0.00019 -0.15554 D88 0.51927 0.00000 -0.00007 0.00009 0.00002 0.51929 D89 -1.55893 -0.00000 -0.00006 0.00004 -0.00001 -1.55894 D90 2.62170 0.00000 -0.00007 0.00008 0.00001 2.62172 D91 -0.59720 0.00000 -0.00006 0.00017 0.00011 -0.59709 D92 -2.64333 0.00000 -0.00005 0.00015 0.00010 -2.64323 D93 1.48165 0.00000 -0.00006 0.00018 0.00012 1.48177 D94 1.47701 0.00000 -0.00007 0.00022 0.00015 1.47716 D95 -0.56912 0.00000 -0.00006 0.00020 0.00015 -0.56898 D96 -2.72733 0.00000 -0.00007 0.00024 0.00016 -2.72717 D97 -2.63619 0.00000 -0.00008 0.00018 0.00011 -2.63609 D98 1.60086 0.00000 -0.00006 0.00016 0.00010 1.60097 D99 -0.55735 0.00000 -0.00008 0.00020 0.00012 -0.55722 D100 0.46353 -0.00000 0.00017 -0.00036 -0.00019 0.46334 D101 2.57259 -0.00001 0.00018 -0.00039 -0.00022 2.57237 D102 -1.61669 -0.00000 0.00018 -0.00040 -0.00022 -1.61690 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017245 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-1.221105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069809 -0.155322 0.025779 2 6 0 0.033540 -0.334782 1.580270 3 8 0 1.183927 -0.436917 2.150269 4 6 0 -0.889017 0.766204 2.188396 5 6 0 -0.319808 1.712836 3.038604 6 6 0 -1.085484 2.734821 3.595527 7 6 0 -2.445741 2.826219 3.310925 8 6 0 -3.028749 1.881878 2.467579 9 6 0 -2.255563 0.864774 1.913202 10 1 0 -2.715771 0.117468 1.277620 11 1 0 -4.091269 1.935662 2.248174 12 1 0 -3.046968 3.618985 3.745004 13 1 0 -0.621942 3.461124 4.257163 14 1 0 0.737378 1.601430 3.251939 15 8 0 -0.849095 -1.644109 1.681342 16 6 0 -0.737671 -2.279649 2.924520 17 6 0 -1.084928 -3.757098 2.775240 18 1 0 -2.097514 -3.884725 2.379751 19 1 0 -0.390801 -4.243558 2.084344 20 1 0 -1.027983 -4.270389 3.742700 21 1 0 0.285326 -2.159798 3.302295 22 1 0 -1.417034 -1.821545 3.668227 23 6 0 1.001617 -1.174718 -0.615894 24 6 0 1.284349 -0.997823 -2.101842 25 6 0 2.157924 -2.116954 -2.659211 26 1 0 2.395246 -1.923478 -3.707571 27 1 0 3.085266 -2.183836 -2.088220 28 1 0 1.632349 -3.070946 -2.587917 29 8 0 0.077938 -0.966391 -2.899150 30 6 0 -0.155252 0.373893 -3.302886 31 6 0 1.252927 0.946844 -3.378795 32 8 0 1.928056 0.274158 -2.330965 33 1 0 1.300590 2.021235 -3.188766 34 1 0 1.718256 0.732250 -4.351949 35 1 0 -0.763816 0.906921 -2.564556 36 1 0 -0.674321 0.360042 -4.263976 37 1 0 1.951574 -1.143471 -0.074853 38 1 0 0.588469 -2.176018 -0.469757 39 1 0 -0.939009 -0.237623 -0.388250 40 1 0 0.437895 0.857646 -0.164267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565236 0.000000 3 O 2.415371 1.287914 0.000000 4 C 2.538794 1.559840 2.397092 0.000000 5 C 3.566361 2.538569 2.769800 1.393902 0.000000 6 C 4.736109 3.838742 4.159197 2.427770 1.393153 7 C 5.099977 4.374235 5.016938 2.815515 2.415238 8 C 4.440004 3.883106 4.819142 2.429223 2.773626 9 C 3.163909 2.605719 3.685199 1.397461 2.394344 10 H 3.066101 2.802648 4.034415 2.141822 3.374448 11 H 5.160022 4.755529 5.785016 3.409637 3.859838 12 H 6.147547 5.459659 6.074043 3.901044 3.401442 13 H 5.609083 4.690876 4.784860 3.407890 2.152367 14 H 3.733622 2.653071 2.359649 2.115156 1.084235 15 O 2.408685 1.582276 2.410474 2.463393 3.659423 16 C 3.683408 2.486822 2.772664 3.137197 4.015913 17 C 4.676082 3.793569 4.069630 4.565416 5.529461 18 H 4.913952 4.216949 4.765281 4.809181 5.909908 19 H 4.600384 3.963923 4.120028 5.035550 6.032767 20 H 5.652825 4.614319 4.703604 5.272802 6.065991 21 H 3.847068 2.521795 2.258974 3.343851 3.928487 22 H 4.272521 2.945199 3.314572 3.027400 3.753955 23 C 1.522885 2.542794 2.868667 3.899452 4.841434 24 C 2.590692 3.944882 4.290122 5.122641 6.028695 25 C 3.926499 5.065801 5.186742 6.410596 7.298735 26 H 4.740457 6.005237 6.163720 7.265205 8.130508 27 H 4.204384 5.117602 4.963024 6.541186 7.284429 28 H 4.215898 5.236083 5.439632 6.625268 7.638928 29 O 3.035310 4.523947 5.196170 5.460770 6.526360 30 C 3.377977 4.937922 5.673422 5.553963 6.483389 31 C 3.769040 5.265149 5.700010 5.967761 6.651560 32 O 3.031794 4.388366 4.597915 5.348143 5.996245 33 H 4.072532 5.468083 5.878896 5.939979 6.442121 34 H 4.761267 6.258438 6.628070 7.040962 7.728876 35 H 2.921151 4.399679 5.275336 4.756682 5.678207 36 H 4.384213 5.927820 6.725383 6.468707 7.435281 37 H 2.127818 2.659373 2.457574 4.103428 4.797008 38 H 2.144243 2.810819 3.200559 4.231479 5.315707 39 H 1.093575 2.197808 3.315216 2.765732 3.991369 40 H 1.094399 2.151464 2.754911 2.702607 3.400566 6 7 8 9 10 6 C 0.000000 7 C 1.392714 0.000000 8 C 2.403343 1.393883 0.000000 9 C 2.774235 2.416002 1.392713 0.000000 10 H 3.857598 3.397731 2.151070 1.083615 0.000000 11 H 3.389507 2.151812 1.086269 2.151470 2.477862 12 H 2.156736 1.085531 2.156314 3.401103 4.296313 13 H 1.086347 2.150515 3.389594 3.860557 4.943868 14 H 2.173811 3.411134 3.857147 3.360443 4.245505 15 O 4.784873 5.018830 4.219199 2.885551 2.598196 16 C 5.071108 5.397842 4.772435 3.635128 3.517290 17 C 6.543537 6.743800 5.972532 4.845121 4.462597 18 H 6.805932 6.784181 5.841971 4.774975 4.196961 19 H 7.173844 7.463849 6.680315 5.440744 5.007478 20 H 7.006992 7.249711 6.593890 5.587837 5.308346 21 H 5.091405 5.684995 5.292919 4.187331 4.276895 22 H 4.568991 4.773638 4.213611 3.316558 3.340882 23 C 6.113637 6.581162 5.924056 4.600552 4.367392 24 C 7.211709 7.604927 6.911954 5.667524 5.354026 25 C 8.554599 9.015055 8.317224 7.019724 6.651630 26 H 9.335441 9.759819 9.057203 7.810087 7.425637 27 H 8.596122 9.211051 8.640979 7.336883 7.090621 28 H 8.906656 9.284595 8.474334 7.132028 6.634342 29 O 7.565272 7.701810 6.823922 5.653063 5.140521 30 C 7.350334 7.416383 6.620368 5.644453 5.253860 31 C 7.570085 7.871757 7.306650 6.349919 6.174190 32 O 7.089400 7.581164 7.083834 5.988694 5.883159 33 H 7.226976 7.545129 7.124383 6.325638 6.301117 34 H 8.662195 8.969015 8.388187 7.420305 7.192399 35 H 6.433607 6.405767 5.603824 4.719894 4.381287 36 H 8.220731 8.160826 7.291992 6.396296 5.910638 37 H 6.143009 6.823366 6.357698 5.068079 5.020285 38 H 6.591281 6.965799 6.178894 4.797231 4.385362 39 H 4.972661 5.034011 4.124931 2.871459 2.461320 40 H 4.469958 4.926216 4.471386 3.401565 3.545774 11 12 13 14 15 11 H 0.000000 12 H 2.482870 0.000000 13 H 4.289441 2.483541 0.000000 14 H 4.943186 4.316818 2.513302 0.000000 15 O 4.862895 6.065435 5.722749 3.939187 0.000000 16 C 5.428896 6.387483 5.894557 4.164823 1.400649 17 C 6.459365 7.693936 7.383304 5.679953 2.391015 18 H 6.153802 7.685769 7.724214 6.236604 2.658324 19 H 7.204378 8.463605 8.008539 6.066297 2.670128 20 H 7.080424 8.143619 7.759242 6.151065 3.343433 21 H 6.085931 6.685396 5.773186 3.788631 2.044587 22 H 4.825421 5.679960 5.374533 4.065900 2.074066 23 C 6.619278 7.641209 6.919080 4.768328 2.987099 24 C 7.511674 8.617473 7.997068 5.976476 4.391099 25 C 8.919559 10.050168 9.310147 7.126431 5.301523 26 H 9.614506 10.764640 10.076425 7.975480 6.296363 27 H 9.342228 10.261751 9.266761 6.954000 5.475409 28 H 9.011864 10.332332 9.726504 7.532329 5.140039 29 O 7.231814 8.656529 8.444260 6.698093 4.722245 30 C 6.981807 8.280423 8.179434 6.728251 5.421834 31 C 7.823105 8.739448 8.254974 6.682882 6.061066 32 O 7.743474 8.535581 7.750011 5.860733 5.243179 33 H 7.657661 8.338539 7.823763 6.478898 6.463268 34 H 8.874706 9.828594 9.329528 7.716004 6.974165 35 H 5.940759 7.237308 7.285597 6.047110 4.954056 36 H 7.521051 8.966266 9.068035 7.747446 6.276462 37 H 7.168924 7.890357 6.825808 4.480659 3.343443 38 H 6.796544 8.035090 7.455618 5.304932 2.641353 39 H 4.648725 6.033300 5.946522 4.409463 2.503897 40 H 5.243598 5.920445 5.239313 3.509041 3.364728 16 17 18 19 20 16 C 0.000000 17 C 1.525033 0.000000 18 H 2.173066 1.094546 0.000000 19 H 2.164060 1.093524 1.768869 0.000000 20 H 2.171807 1.096672 1.774898 1.776758 0.000000 21 H 1.097088 2.169505 3.082919 2.506514 2.524546 22 H 1.106569 2.157333 2.525853 3.070503 2.480674 23 C 4.096404 4.745750 5.091429 4.318321 5.718374 24 C 5.567401 6.083831 6.313151 5.555634 7.086271 25 C 6.291978 6.537539 6.828243 5.789625 7.468049 26 H 7.343477 7.582916 7.815810 6.833089 8.528366 27 H 6.304886 6.596886 7.051028 5.808251 7.434524 28 H 6.052281 6.051268 6.265129 5.224765 6.970849 29 O 6.025362 6.429541 6.412181 5.982871 7.500242 30 C 6.794195 7.407631 7.362105 7.099196 8.483591 31 C 7.355577 8.091031 8.229846 7.712847 9.117991 32 O 6.422472 7.169548 7.462732 6.729176 8.141283 33 H 7.747539 8.639976 8.799764 8.361466 9.646346 34 H 8.249249 8.877438 9.010680 8.404324 9.904119 35 H 6.347035 7.097154 7.013187 6.948298 8.164300 36 H 7.658097 8.165169 8.011406 7.846953 9.255962 37 H 4.185592 4.916749 5.471259 4.445154 5.764468 38 H 3.645614 3.978703 4.272456 3.428866 4.974345 39 H 3.896775 4.734518 4.722851 4.739385 5.773723 40 H 4.556883 5.679397 5.948984 5.636069 6.611349 21 22 23 24 25 21 H 0.000000 22 H 1.773796 0.000000 23 C 4.103128 4.962052 0.000000 24 C 5.617199 6.424148 1.522914 0.000000 25 C 6.248841 7.273518 2.529821 1.525204 0.000000 26 H 7.324331 8.303389 3.472939 2.160855 1.092160 27 H 6.074364 7.317011 2.743657 2.156412 1.091085 28 H 6.110585 7.071002 2.807557 2.157594 1.091519 29 O 6.318635 6.789453 2.471809 1.446415 2.389081 30 C 7.088168 7.416769 3.310056 2.323051 3.459685 31 C 7.431315 8.028275 3.492535 2.326656 3.274703 32 O 6.352663 7.181358 2.428785 1.443881 2.424458 33 H 7.787533 8.316898 4.113778 3.208797 4.259114 34 H 8.306906 8.981934 4.255374 2.871308 3.343147 35 H 6.702641 6.835115 3.353693 2.834984 4.205870 36 H 8.032370 8.260193 4.297995 3.217921 4.090525 37 H 3.900568 5.081137 1.093673 2.138945 2.769324 38 H 3.784248 4.612007 1.093000 2.129810 2.694510 39 H 4.337497 4.380905 2.167026 2.908199 4.275528 40 H 4.598402 5.030591 2.156908 2.813085 4.246350 26 27 28 29 30 26 H 0.000000 27 H 1.779385 0.000000 28 H 1.775478 1.774156 0.000000 29 O 2.634289 3.344219 2.634808 0.000000 30 C 3.456403 4.303295 3.946342 1.419064 0.000000 31 C 3.106724 3.850222 4.112431 2.295894 1.522170 32 O 2.634940 2.727599 3.367965 2.298854 2.301032 33 H 4.126522 4.698818 5.138228 3.241090 2.201415 34 H 2.815391 3.936590 4.193267 2.772481 2.176921 35 H 4.392870 4.959345 4.643875 2.080817 1.095263 36 H 3.866043 5.033858 4.461119 2.046477 1.092391 37 H 3.741910 2.534021 3.183167 3.393895 4.142621 38 H 3.716404 2.975479 2.525308 2.761483 3.883528 39 H 4.997725 4.782513 4.413404 2.805334 3.079502 40 H 4.911300 4.467749 4.768085 3.307002 3.230599 31 32 33 34 35 31 C 0.000000 32 O 1.416423 0.000000 33 H 1.092107 2.044948 0.000000 34 H 1.099823 2.082844 1.785756 0.000000 35 H 2.175277 2.775091 2.427571 3.063653 0.000000 36 H 2.200493 3.242881 2.795695 2.422954 1.787489 37 H 3.971594 2.664633 4.487271 4.676144 4.216168 38 H 4.319291 3.355883 5.051441 4.980548 3.965018 39 H 3.892416 3.500874 4.238057 4.869561 2.465153 40 H 3.317442 2.693625 3.353472 4.380837 2.684757 36 37 38 39 40 36 H 0.000000 37 H 5.167652 0.000000 38 H 4.735223 1.755038 0.000000 39 H 3.930460 3.045366 2.469253 0.000000 40 H 4.276944 2.510715 3.052722 1.773597 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468427 -0.126975 -0.048692 2 6 0 -0.873555 0.505575 -0.547620 3 8 0 -0.869441 0.914923 -1.768743 4 6 0 -2.043028 -0.466335 -0.200027 5 6 0 -2.765074 -1.036117 -1.247386 6 6 0 -3.805946 -1.929417 -1.003507 7 6 0 -4.146661 -2.268617 0.303593 8 6 0 -3.436953 -1.700634 1.360295 9 6 0 -2.396268 -0.810264 1.107579 10 1 0 -1.862122 -0.351088 1.931028 11 1 0 -3.701680 -1.948063 2.384345 12 1 0 -4.958951 -2.961834 0.498561 13 1 0 -4.356881 -2.360486 -1.834650 14 1 0 -2.484278 -0.736671 -2.250905 15 8 0 -1.037976 1.665819 0.515581 16 6 0 -1.941597 2.654303 0.105478 17 6 0 -1.623484 3.964111 0.818875 18 1 0 -1.671588 3.841468 1.905464 19 1 0 -0.615292 4.301846 0.563380 20 1 0 -2.334971 4.747396 0.530880 21 1 0 -1.871799 2.780256 -0.982119 22 1 0 -2.983663 2.361078 0.334847 23 6 0 1.652924 0.758821 -0.411336 24 6 0 3.038559 0.179597 -0.158780 25 6 0 4.146933 1.177905 -0.476796 26 1 0 5.124941 0.708953 -0.348739 27 1 0 4.048704 1.526791 -1.505920 28 1 0 4.078485 2.037013 0.193025 29 8 0 3.226774 -0.238095 1.213162 30 6 0 3.182474 -1.655758 1.258022 31 6 0 3.710859 -2.047374 -0.114730 32 8 0 3.223803 -1.013187 -0.951082 33 1 0 3.321962 -3.000548 -0.479307 34 1 0 4.810167 -2.079740 -0.123947 35 1 0 2.157968 -2.012759 1.408150 36 1 0 3.813173 -1.995363 2.082768 37 1 0 1.568439 1.008675 -1.472729 38 1 0 1.576447 1.698991 0.140825 39 1 0 0.428010 -0.297597 1.030734 40 1 0 0.561998 -1.096918 -0.546853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5161722 0.2234678 0.1822418 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.2033473347 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.22D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.11D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000315 0.000132 -0.000491 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424116611 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022182 -0.000012506 0.000083892 2 6 -0.000118146 -0.000014591 -0.000037687 3 8 0.000074127 0.000014474 0.000021115 4 6 -0.000017893 0.000022448 0.000006146 5 6 -0.000003517 0.000024876 -0.000005225 6 6 0.000020051 -0.000015695 0.000015104 7 6 -0.000019241 -0.000027363 -0.000023987 8 6 -0.000000026 0.000048112 0.000020274 9 6 0.000009594 -0.000032912 -0.000023506 10 1 0.000014993 -0.000009149 0.000013494 11 1 -0.000000472 -0.000005501 0.000006528 12 1 0.000000513 0.000002903 0.000000564 13 1 0.000000488 0.000008924 -0.000012040 14 1 -0.000002224 -0.000017843 0.000012384 15 8 0.000019938 -0.000031397 -0.000137075 16 6 0.000006837 -0.000005478 0.000119571 17 6 -0.000026239 0.000027242 -0.000014705 18 1 0.000000982 -0.000008034 0.000000935 19 1 0.000001675 0.000000748 -0.000003371 20 1 0.000001628 0.000002211 -0.000000718 21 1 -0.000011546 -0.000019970 -0.000008282 22 1 0.000035794 0.000026513 -0.000007222 23 6 0.000002270 -0.000001297 -0.000046323 24 6 -0.000030588 -0.000011986 0.000008281 25 6 0.000007489 0.000004781 0.000002036 26 1 -0.000001307 0.000000638 0.000000627 27 1 -0.000000835 -0.000000647 -0.000001509 28 1 -0.000001708 0.000000260 0.000002150 29 8 0.000017068 0.000002097 0.000006611 30 6 -0.000005666 -0.000003047 0.000004170 31 6 0.000003201 -0.000002826 0.000004008 32 8 0.000014159 0.000003486 -0.000015243 33 1 -0.000003972 0.000001043 0.000002097 34 1 0.000001542 0.000002684 0.000001533 35 1 -0.000000587 0.000001241 -0.000002697 36 1 -0.000000172 0.000000112 -0.000000514 37 1 -0.000002427 0.000005645 0.000013419 38 1 -0.000002359 0.000003206 0.000001254 39 1 -0.000005646 0.000014200 -0.000002069 40 1 0.000000040 0.000002398 -0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137075 RMS 0.000026296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089990 RMS 0.000014096 Search for a local minimum. Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.36D-06 DEPred=-1.22D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 2.0182D+00 3.3922D-02 Trust test= 1.11D+00 RLast= 1.13D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00270 0.00294 0.00373 0.00432 0.00462 Eigenvalues --- 0.00473 0.00630 0.00952 0.01172 0.01259 Eigenvalues --- 0.01496 0.02093 0.02145 0.02152 0.02172 Eigenvalues --- 0.02186 0.02190 0.02218 0.02316 0.03268 Eigenvalues --- 0.03517 0.03695 0.04739 0.04852 0.04953 Eigenvalues --- 0.05048 0.05078 0.05192 0.05546 0.05609 Eigenvalues --- 0.05708 0.05725 0.05765 0.06043 0.06110 Eigenvalues --- 0.07881 0.07956 0.09005 0.09109 0.10194 Eigenvalues --- 0.10385 0.10811 0.10975 0.11088 0.11349 Eigenvalues --- 0.11537 0.11991 0.12024 0.12724 0.13790 Eigenvalues --- 0.14788 0.15611 0.15951 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16082 0.16357 0.18806 0.19394 0.19784 Eigenvalues --- 0.21940 0.22003 0.22045 0.22091 0.22162 Eigenvalues --- 0.22372 0.23361 0.25712 0.26724 0.27846 Eigenvalues --- 0.28258 0.28381 0.29518 0.29877 0.30099 Eigenvalues --- 0.30211 0.32823 0.33299 0.33708 0.34010 Eigenvalues --- 0.34142 0.34277 0.34416 0.34452 0.34465 Eigenvalues --- 0.34472 0.34522 0.34533 0.34562 0.34589 Eigenvalues --- 0.34649 0.34692 0.35265 0.35271 0.35359 Eigenvalues --- 0.35627 0.35649 0.35735 0.37365 0.41039 Eigenvalues --- 0.42130 0.42154 0.42424 0.45737 0.46251 Eigenvalues --- 0.46850 0.47174 0.47365 0.70623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.47601788D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33621 -0.68747 -0.81958 0.17913 0.00773 RFO-DIIS coefs: -0.00221 -0.01653 -0.04280 0.04551 Iteration 1 RMS(Cart)= 0.00456031 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95787 -0.00006 -0.00103 0.00035 -0.00067 2.95719 R2 2.87784 0.00000 0.00008 0.00002 0.00010 2.87794 R3 2.06656 0.00000 0.00009 -0.00003 0.00006 2.06662 R4 2.06811 0.00000 -0.00010 0.00009 -0.00001 2.06810 R5 2.43380 0.00007 0.00063 -0.00020 0.00043 2.43424 R6 2.94767 0.00000 0.00007 -0.00010 -0.00003 2.94764 R7 2.99007 -0.00001 0.00043 -0.00060 -0.00018 2.98989 R8 2.63409 -0.00000 0.00032 -0.00017 0.00015 2.63424 R9 2.64082 -0.00002 -0.00021 0.00003 -0.00017 2.64065 R10 2.63268 -0.00001 -0.00031 0.00013 -0.00018 2.63250 R11 2.04891 0.00000 -0.00003 0.00003 0.00000 2.04891 R12 2.63185 0.00002 0.00023 -0.00007 0.00017 2.63202 R13 2.05290 -0.00000 -0.00002 0.00002 -0.00001 2.05289 R14 2.63406 -0.00002 -0.00030 0.00009 -0.00021 2.63385 R15 2.05136 0.00000 0.00001 -0.00000 0.00001 2.05136 R16 2.63185 0.00002 0.00039 -0.00016 0.00023 2.63208 R17 2.05275 -0.00000 -0.00001 0.00000 -0.00001 2.05274 R18 2.04774 -0.00001 -0.00008 0.00006 -0.00002 2.04772 R19 2.64684 0.00007 0.00081 -0.00033 0.00048 2.64733 R20 2.88190 -0.00002 -0.00020 0.00005 -0.00015 2.88174 R21 2.07320 -0.00002 -0.00017 0.00008 -0.00009 2.07311 R22 2.09111 -0.00002 -0.00015 -0.00002 -0.00017 2.09094 R23 2.06839 -0.00000 -0.00005 0.00004 -0.00001 2.06839 R24 2.06646 0.00000 0.00004 -0.00003 0.00000 2.06646 R25 2.07241 -0.00000 -0.00000 -0.00001 -0.00002 2.07239 R26 2.87789 -0.00001 -0.00004 -0.00003 -0.00007 2.87782 R27 2.06674 0.00000 -0.00001 0.00002 0.00001 2.06675 R28 2.06547 -0.00000 -0.00000 -0.00001 -0.00002 2.06545 R29 2.88222 -0.00000 -0.00001 -0.00001 -0.00002 2.88220 R30 2.73333 -0.00002 -0.00013 0.00001 -0.00012 2.73321 R31 2.72854 0.00001 0.00005 0.00004 0.00008 2.72862 R32 2.06388 -0.00000 -0.00000 -0.00000 -0.00001 2.06388 R33 2.06185 -0.00000 -0.00000 -0.00001 -0.00001 2.06184 R34 2.06267 0.00000 -0.00000 0.00001 0.00001 2.06268 R35 2.68164 -0.00000 -0.00006 0.00003 -0.00003 2.68161 R36 2.87648 0.00000 0.00005 -0.00000 0.00004 2.87653 R37 2.06975 -0.00000 0.00001 -0.00001 -0.00000 2.06975 R38 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R39 2.67665 -0.00000 -0.00000 -0.00001 -0.00001 2.67664 R40 2.06378 0.00000 0.00001 0.00000 0.00001 2.06380 R41 2.07836 -0.00000 -0.00001 0.00000 -0.00001 2.07836 A1 1.93466 0.00002 0.00019 -0.00003 0.00016 1.93483 A2 1.92410 -0.00001 -0.00008 0.00007 -0.00001 1.92409 A3 1.86124 -0.00000 0.00014 -0.00003 0.00010 1.86134 A4 1.93322 -0.00000 -0.00007 0.00007 0.00001 1.93323 A5 1.91837 -0.00001 -0.00029 0.00012 -0.00017 1.91819 A6 1.89039 -0.00000 0.00010 -0.00021 -0.00010 1.89029 A7 2.01300 -0.00001 -0.00022 0.00010 -0.00009 2.01291 A8 1.89649 -0.00001 0.00091 -0.00068 0.00024 1.89673 A9 1.74289 0.00002 -0.00016 0.00041 0.00022 1.74310 A10 1.99513 0.00001 -0.00017 -0.00004 -0.00017 1.99496 A11 1.98708 0.00001 0.00033 -0.00025 0.00010 1.98718 A12 1.80210 -0.00001 -0.00077 0.00054 -0.00025 1.80185 A13 2.06647 0.00001 0.00001 -0.00005 -0.00005 2.06642 A14 2.15480 -0.00003 0.00018 -0.00011 0.00007 2.15487 A15 2.06183 0.00002 -0.00018 0.00016 -0.00002 2.06181 A16 2.11483 -0.00001 0.00010 -0.00009 0.00002 2.11484 A17 2.03577 -0.00000 0.00007 -0.00014 -0.00007 2.03571 A18 2.13247 0.00001 -0.00018 0.00022 0.00005 2.13252 A19 2.09814 -0.00001 0.00005 -0.00004 0.00001 2.09815 A20 2.09371 0.00001 -0.00007 0.00008 0.00001 2.09373 A21 2.09132 0.00000 0.00002 -0.00004 -0.00002 2.09130 A22 2.08024 0.00001 -0.00007 0.00006 -0.00001 2.08023 A23 2.10268 -0.00001 -0.00002 -0.00003 -0.00006 2.10262 A24 2.10024 -0.00000 0.00009 -0.00002 0.00006 2.10031 A25 2.09833 -0.00000 0.00001 -0.00001 -0.00000 2.09833 A26 2.09183 0.00000 0.00013 -0.00003 0.00010 2.09194 A27 2.09300 0.00000 -0.00014 0.00004 -0.00010 2.09289 A28 2.11298 -0.00001 0.00007 -0.00007 0.00000 2.11298 A29 2.07392 -0.00001 0.00045 -0.00031 0.00014 2.07405 A30 2.09595 0.00002 -0.00052 0.00038 -0.00014 2.09581 A31 1.96903 -0.00009 -0.00099 0.00007 -0.00092 1.96812 A32 1.91197 -0.00003 -0.00022 -0.00015 -0.00037 1.91160 A33 1.90735 0.00001 0.00028 -0.00023 0.00005 1.90740 A34 1.93889 -0.00000 -0.00017 -0.00013 -0.00030 1.93859 A35 1.93036 0.00001 -0.00027 0.00047 0.00020 1.93057 A36 1.90399 0.00002 0.00028 0.00014 0.00042 1.90441 A37 1.87111 -0.00001 0.00010 -0.00009 0.00001 1.87113 A38 1.93798 0.00001 -0.00008 0.00022 0.00015 1.93813 A39 1.92653 -0.00000 0.00001 -0.00007 -0.00007 1.92647 A40 1.93399 -0.00000 0.00009 -0.00011 -0.00003 1.93396 A41 1.88291 -0.00000 0.00000 -0.00002 -0.00002 1.88289 A42 1.88832 -0.00000 -0.00002 0.00001 -0.00001 1.88832 A43 1.89251 0.00000 -0.00000 -0.00002 -0.00003 1.89248 A44 2.03417 0.00001 0.00015 -0.00012 0.00003 2.03420 A45 1.87958 -0.00001 -0.00038 0.00021 -0.00017 1.87941 A46 1.90245 -0.00000 -0.00008 0.00004 -0.00005 1.90240 A47 1.89454 0.00001 0.00007 0.00008 0.00015 1.89469 A48 1.88288 -0.00000 0.00008 -0.00007 0.00001 1.88289 A49 1.86330 0.00000 0.00018 -0.00015 0.00002 1.86333 A50 1.95808 -0.00000 0.00000 -0.00006 -0.00005 1.95803 A51 1.96658 -0.00000 0.00006 -0.00006 0.00000 1.96658 A52 1.91764 0.00000 -0.00007 0.00015 0.00008 1.91772 A53 1.86735 0.00000 0.00001 -0.00000 0.00000 1.86735 A54 1.91035 -0.00000 -0.00000 -0.00004 -0.00004 1.91031 A55 1.83923 0.00000 -0.00000 0.00001 0.00001 1.83924 A56 1.92331 -0.00000 0.00000 -0.00004 -0.00003 1.92328 A57 1.91829 0.00000 0.00006 -0.00003 0.00004 1.91832 A58 1.91947 -0.00000 -0.00010 0.00005 -0.00005 1.91942 A59 1.90552 0.00000 -0.00000 0.00002 0.00002 1.90554 A60 1.89880 0.00000 0.00003 -0.00001 0.00002 1.89883 A61 1.89810 0.00000 0.00000 -0.00001 -0.00000 1.89810 A62 1.89064 0.00000 0.00005 -0.00003 0.00002 1.89066 A63 1.79023 -0.00000 0.00002 0.00001 0.00003 1.79026 A64 1.93817 0.00000 0.00002 0.00002 0.00004 1.93821 A65 1.89275 0.00000 0.00002 -0.00002 -0.00000 1.89274 A66 1.94385 0.00000 0.00002 -0.00001 0.00001 1.94386 A67 1.98284 -0.00000 -0.00002 -0.00001 -0.00003 1.98281 A68 1.91265 -0.00000 -0.00006 0.00002 -0.00004 1.91261 A69 1.79804 0.00000 0.00005 0.00002 0.00007 1.79812 A70 1.98449 -0.00000 -0.00008 -0.00000 -0.00008 1.98441 A71 1.94131 0.00000 0.00003 -0.00001 0.00003 1.94133 A72 1.89409 0.00000 0.00002 0.00001 0.00003 1.89411 A73 1.93932 -0.00000 -0.00000 -0.00003 -0.00003 1.93929 A74 1.90440 0.00000 -0.00002 0.00001 -0.00001 1.90439 A75 1.89998 -0.00000 0.00005 0.00002 0.00007 1.90005 D1 0.83734 0.00001 -0.00050 0.00039 -0.00012 0.83722 D2 3.10356 0.00000 -0.00002 -0.00019 -0.00022 3.10335 D3 -1.29963 -0.00001 -0.00072 0.00037 -0.00034 -1.29996 D4 2.98429 0.00002 -0.00051 0.00051 -0.00000 2.98428 D5 -1.03268 0.00001 -0.00003 -0.00007 -0.00010 -1.03278 D6 0.84732 -0.00000 -0.00072 0.00049 -0.00022 0.84710 D7 -1.25041 0.00001 -0.00034 0.00028 -0.00006 -1.25048 D8 1.01581 -0.00000 0.00014 -0.00030 -0.00017 1.01564 D9 2.89581 -0.00001 -0.00055 0.00026 -0.00028 2.89552 D10 -2.99966 -0.00000 -0.00038 0.00019 -0.00019 -2.99985 D11 -0.86713 0.00000 -0.00049 0.00038 -0.00011 -0.86724 D12 1.14812 -0.00000 -0.00053 0.00033 -0.00019 1.14792 D13 1.14186 -0.00001 -0.00037 0.00007 -0.00030 1.14156 D14 -3.00879 0.00000 -0.00048 0.00026 -0.00022 -3.00901 D15 -0.99355 -0.00001 -0.00052 0.00022 -0.00030 -0.99385 D16 -0.94648 0.00000 -0.00027 0.00020 -0.00007 -0.94655 D17 1.18605 0.00001 -0.00038 0.00040 0.00001 1.18606 D18 -3.08189 0.00000 -0.00043 0.00035 -0.00007 -3.08196 D19 -2.02580 0.00002 -0.00184 -0.00002 -0.00185 -2.02764 D20 1.10156 0.00002 -0.00202 0.00033 -0.00167 1.09989 D21 0.25023 -0.00000 -0.00139 -0.00051 -0.00191 0.24833 D22 -2.90559 -0.00000 -0.00157 -0.00016 -0.00173 -2.90732 D23 2.41815 0.00001 -0.00158 -0.00047 -0.00206 2.41609 D24 -0.73767 0.00001 -0.00176 -0.00011 -0.00189 -0.73956 D25 2.83308 0.00001 0.00435 -0.00049 0.00387 2.83695 D26 0.67782 0.00001 0.00455 -0.00075 0.00380 0.68161 D27 -1.49536 0.00000 0.00507 -0.00093 0.00413 -1.49123 D28 3.12228 -0.00001 -0.00008 0.00008 0.00001 3.12229 D29 -0.03505 -0.00001 0.00039 -0.00047 -0.00008 -0.03513 D30 -0.00585 -0.00001 0.00008 -0.00025 -0.00016 -0.00601 D31 3.12001 -0.00001 0.00055 -0.00080 -0.00025 3.11976 D32 -3.12353 0.00000 0.00021 -0.00031 -0.00009 -3.12362 D33 0.04596 0.00001 0.00014 -0.00033 -0.00020 0.04577 D34 0.00387 0.00000 0.00004 0.00005 0.00008 0.00395 D35 -3.10983 0.00001 -0.00004 0.00002 -0.00002 -3.10985 D36 0.00224 0.00000 -0.00025 0.00036 0.00011 0.00235 D37 3.13967 0.00001 0.00077 -0.00037 0.00041 3.14008 D38 -3.12274 0.00001 -0.00074 0.00095 0.00021 -3.12253 D39 0.01469 0.00001 0.00029 0.00022 0.00051 0.01520 D40 0.00346 0.00000 0.00028 -0.00026 0.00003 0.00349 D41 3.13827 0.00000 0.00005 -0.00009 -0.00004 3.13823 D42 -3.13397 -0.00000 -0.00074 0.00047 -0.00027 -3.13425 D43 0.00083 -0.00000 -0.00098 0.00064 -0.00034 0.00049 D44 -0.00541 -0.00000 -0.00016 0.00006 -0.00011 -0.00552 D45 3.12834 -0.00001 -0.00010 -0.00003 -0.00013 3.12821 D46 -3.14023 -0.00000 0.00007 -0.00011 -0.00004 -3.14027 D47 -0.00648 -0.00001 0.00013 -0.00020 -0.00007 -0.00654 D48 0.00174 0.00000 0.00000 0.00005 0.00005 0.00179 D49 3.11508 -0.00000 0.00009 0.00007 0.00016 3.11524 D50 -3.13201 0.00000 -0.00006 0.00014 0.00008 -3.13193 D51 -0.01867 -0.00000 0.00003 0.00015 0.00018 -0.01848 D52 -2.72036 -0.00005 -0.00597 -0.00200 -0.00797 -2.72833 D53 -0.60294 -0.00005 -0.00627 -0.00165 -0.00792 -0.61086 D54 1.45810 -0.00006 -0.00607 -0.00199 -0.00806 1.45004 D55 -1.01842 0.00000 -0.00026 -0.00014 -0.00040 -1.01883 D56 1.06892 0.00000 -0.00031 -0.00007 -0.00038 1.06854 D57 -3.11749 0.00000 -0.00025 -0.00022 -0.00047 -3.11796 D58 -3.12191 0.00000 -0.00029 -0.00006 -0.00035 -3.12226 D59 -1.03456 0.00000 -0.00033 0.00001 -0.00033 -1.03489 D60 1.06221 -0.00000 -0.00027 -0.00015 -0.00042 1.06179 D61 1.10738 -0.00000 -0.00044 -0.00031 -0.00074 1.10664 D62 -3.08846 -0.00000 -0.00048 -0.00024 -0.00072 -3.08917 D63 -0.99168 -0.00001 -0.00042 -0.00039 -0.00081 -0.99249 D64 -3.08127 -0.00000 -0.00119 0.00063 -0.00056 -3.08183 D65 -0.97243 -0.00000 -0.00114 0.00054 -0.00060 -0.97302 D66 1.07262 -0.00000 -0.00114 0.00061 -0.00053 1.07209 D67 1.07723 0.00000 -0.00084 0.00037 -0.00048 1.07675 D68 -3.09711 0.00000 -0.00079 0.00028 -0.00051 -3.09762 D69 -1.05206 0.00000 -0.00080 0.00035 -0.00045 -1.05251 D70 -0.93568 -0.00000 -0.00113 0.00054 -0.00059 -0.93627 D71 1.17317 -0.00000 -0.00107 0.00045 -0.00062 1.17255 D72 -3.06497 -0.00000 -0.00108 0.00052 -0.00056 -3.06553 D73 -3.07577 -0.00000 0.00008 -0.00035 -0.00027 -3.07604 D74 -0.97498 -0.00000 0.00012 -0.00036 -0.00024 -0.97522 D75 1.11420 -0.00000 0.00011 -0.00035 -0.00025 1.11396 D76 1.04223 -0.00000 -0.00000 -0.00023 -0.00024 1.04199 D77 -3.14017 0.00000 0.00004 -0.00025 -0.00021 -3.14038 D78 -1.05098 -0.00000 0.00002 -0.00024 -0.00022 -1.05120 D79 -0.94233 -0.00000 -0.00000 -0.00022 -0.00022 -0.94256 D80 1.15846 0.00000 0.00004 -0.00024 -0.00020 1.15826 D81 -3.03554 0.00000 0.00002 -0.00022 -0.00020 -3.03575 D82 1.84311 0.00000 -0.00038 -0.00002 -0.00040 1.84271 D83 -2.28011 -0.00000 -0.00033 -0.00014 -0.00046 -2.28057 D84 -0.24785 -0.00000 -0.00033 -0.00018 -0.00051 -0.24836 D85 -2.27857 0.00000 0.00047 0.00020 0.00067 -2.27790 D86 1.84716 0.00000 0.00052 0.00020 0.00071 1.84787 D87 -0.15554 0.00000 0.00051 0.00022 0.00073 -0.15481 D88 0.51929 0.00000 0.00003 0.00008 0.00012 0.51941 D89 -1.55894 0.00000 -0.00002 0.00008 0.00007 -1.55887 D90 2.62172 0.00000 0.00003 0.00007 0.00009 2.62181 D91 -0.59709 0.00000 0.00030 0.00004 0.00034 -0.59675 D92 -2.64323 0.00000 0.00028 0.00002 0.00030 -2.64292 D93 1.48177 0.00000 0.00034 0.00002 0.00036 1.48213 D94 1.47716 0.00000 0.00035 0.00006 0.00041 1.47756 D95 -0.56898 0.00000 0.00033 0.00004 0.00037 -0.56860 D96 -2.72717 0.00000 0.00039 0.00004 0.00043 -2.72674 D97 -2.63609 0.00000 0.00027 0.00007 0.00034 -2.63575 D98 1.60097 0.00000 0.00026 0.00005 0.00030 1.60127 D99 -0.55722 0.00000 0.00031 0.00005 0.00036 -0.55687 D100 0.46334 -0.00000 -0.00050 -0.00016 -0.00067 0.46267 D101 2.57237 -0.00001 -0.00056 -0.00015 -0.00071 2.57166 D102 -1.61690 -0.00000 -0.00057 -0.00015 -0.00072 -1.61763 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.022145 0.001800 NO RMS Displacement 0.004562 0.001200 NO Predicted change in Energy=-2.956302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071394 -0.156023 0.024648 2 6 0 0.035563 -0.335742 1.578761 3 8 0 1.186400 -0.436900 2.148543 4 6 0 -0.887732 0.764219 2.187584 5 6 0 -0.319396 1.709716 3.039766 6 6 0 -1.085635 2.730739 3.597439 7 6 0 -2.445749 2.822369 3.311792 8 6 0 -3.027867 1.879197 2.466709 9 6 0 -2.253982 0.862948 1.911434 10 1 0 -2.713648 0.116620 1.274330 11 1 0 -4.090218 1.932981 2.246505 12 1 0 -3.047407 3.614446 3.746540 13 1 0 -0.622716 3.456340 4.260275 14 1 0 0.737584 1.598001 3.253963 15 8 0 -0.846030 -1.645636 1.680111 16 6 0 -0.736741 -2.277582 2.925596 17 6 0 -1.092795 -3.753353 2.781359 18 1 0 -2.106692 -3.876445 2.387805 19 1 0 -0.402519 -4.245890 2.090905 20 1 0 -1.037274 -4.264007 3.750287 21 1 0 0.287324 -2.162325 3.301767 22 1 0 -1.412520 -1.812724 3.668245 23 6 0 1.004160 -1.174269 -0.617588 24 6 0 1.286135 -0.996830 -2.103577 25 6 0 2.161429 -2.114482 -2.661189 26 1 0 2.397894 -1.920710 -3.709686 27 1 0 3.089152 -2.179681 -2.090635 28 1 0 1.637535 -3.069373 -2.589506 29 8 0 0.079488 -0.967447 -2.900489 30 6 0 -0.156447 0.372507 -3.303663 31 6 0 1.250597 0.948251 -3.379953 32 8 0 1.927681 0.276246 -2.332957 33 1 0 1.296180 2.022622 -3.189265 34 1 0 1.715831 0.735232 -4.353493 35 1 0 -0.765781 0.904127 -2.564953 36 1 0 -0.675856 0.357982 -4.264561 37 1 0 1.954196 -1.141953 -0.076741 38 1 0 0.592187 -2.176041 -0.471441 39 1 0 -0.937449 -0.239207 -0.389230 40 1 0 0.438423 0.857323 -0.165394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564880 0.000000 3 O 2.415172 1.288142 0.000000 4 C 2.538712 1.559825 2.397130 0.000000 5 C 3.567160 2.538588 2.769414 1.393982 0.000000 6 C 4.736765 3.838678 4.158771 2.427768 1.393058 7 C 5.100210 4.374240 5.016820 2.815536 2.415238 8 C 4.439730 3.883170 4.819292 2.429252 2.773614 9 C 3.163169 2.605675 3.685383 1.397370 2.394321 10 H 3.064718 2.802761 4.034972 2.141818 3.374487 11 H 5.159419 4.755529 5.785208 3.409604 3.859820 12 H 6.147831 5.459666 6.073888 3.901068 3.401407 13 H 5.609945 4.690813 4.784310 3.407902 2.152287 14 H 3.734820 2.653016 2.358857 2.115185 1.084235 15 O 2.408562 1.582182 2.410652 2.463061 3.658469 16 C 3.683693 2.486194 2.773156 3.133690 4.010706 17 C 4.679270 3.794666 4.073579 4.561039 5.523589 18 H 4.916311 4.216680 4.767827 4.802262 5.901244 19 H 4.606628 3.967803 4.127516 5.034478 6.031292 20 H 5.655533 4.614950 4.707128 5.267585 6.058511 21 H 3.848556 2.523596 2.261715 3.344671 3.928035 22 H 4.268777 2.940129 3.310101 3.018012 3.741322 23 C 1.522939 2.542687 2.868519 3.899484 4.842045 24 C 2.590732 3.944690 4.289987 5.122602 6.029684 25 C 3.926516 5.065610 5.186375 6.410531 7.299306 26 H 4.740461 6.005031 6.163461 7.265120 8.131344 27 H 4.204340 5.117518 4.962699 6.541048 7.284684 28 H 4.215947 5.235791 5.438984 6.625254 7.639239 29 O 3.035606 4.523789 5.196101 5.461014 6.527859 30 C 3.377708 4.937262 5.673176 5.553558 6.484888 31 C 3.768455 5.264389 5.699740 5.966891 6.652631 32 O 3.031660 4.388187 4.598034 5.347893 5.997528 33 H 4.071343 5.466728 5.878222 5.938312 6.442734 34 H 4.760949 6.257950 6.628021 7.040247 7.729945 35 H 2.920756 4.398841 5.275074 4.756160 5.679886 36 H 4.384050 5.927207 6.725157 6.468391 7.436897 37 H 2.127741 2.659289 2.457337 4.103318 4.797276 38 H 2.144249 2.810669 3.200315 4.231513 5.315888 39 H 1.093608 2.197512 3.315133 2.765737 3.992280 40 H 1.094393 2.151227 2.754775 2.702566 3.402046 6 7 8 9 10 6 C 0.000000 7 C 1.392803 0.000000 8 C 2.403318 1.393772 0.000000 9 C 2.774218 2.416010 1.392835 0.000000 10 H 3.857574 3.397661 2.151088 1.083606 0.000000 11 H 3.389537 2.151773 1.086266 2.151513 2.477749 12 H 2.156784 1.085534 2.156255 3.401158 4.296278 13 H 1.086344 2.150579 3.389544 3.860539 4.943844 14 H 2.173752 3.411163 3.857131 3.360379 4.245519 15 O 4.783954 5.018422 4.219431 2.885972 2.599654 16 C 5.065213 5.392528 4.768506 3.632283 3.516681 17 C 6.535249 6.734387 5.963986 4.838942 4.458137 18 H 6.794163 6.770733 5.829426 4.765551 4.189605 19 H 7.170051 7.458259 6.674606 5.436943 5.003958 20 H 6.996582 7.238287 6.583994 5.580988 5.303817 21 H 5.090630 5.684802 5.293554 4.188501 4.279010 22 H 4.555757 4.762217 4.205153 3.309632 3.338582 23 C 6.114146 6.581414 5.924001 4.600184 4.366674 24 C 7.212603 7.605226 6.911560 5.666702 5.352409 25 C 8.555117 9.015270 8.317067 7.019247 6.650752 26 H 9.336221 9.760063 9.056822 7.809333 7.424216 27 H 8.596235 9.210964 8.640706 7.336431 7.090026 28 H 8.907034 9.284996 8.474647 7.132007 6.634197 29 O 7.566846 7.702725 6.823918 5.652436 5.138669 30 C 7.351861 7.416669 6.619091 5.642466 5.250026 31 C 7.570948 7.871134 7.304476 6.347292 6.170024 32 O 7.090431 7.581083 7.082634 5.987101 5.880471 33 H 7.227298 7.543565 7.120955 6.321837 6.295653 34 H 8.663001 8.968360 8.386089 7.417886 7.188557 35 H 6.435363 6.406097 5.602269 4.717465 4.376579 36 H 8.222465 8.161302 7.290819 6.394402 5.906789 37 H 6.143120 6.823308 6.357471 5.067665 5.019778 38 H 6.591462 6.966062 6.179197 4.797315 4.385494 39 H 4.973536 5.034459 4.124787 2.870724 2.459456 40 H 4.471170 4.926528 4.470723 3.400337 3.543585 11 12 13 14 15 11 H 0.000000 12 H 2.482918 0.000000 13 H 4.289460 2.483556 0.000000 14 H 4.943162 4.316809 2.513265 0.000000 15 O 4.863339 6.065035 5.721649 3.937769 0.000000 16 C 5.425479 6.381937 5.888313 4.159519 1.400904 17 C 6.450195 7.683524 7.374811 5.675440 2.390838 18 H 6.140340 7.671020 7.712202 6.229743 2.658309 19 H 7.197345 8.457034 8.004935 6.066596 2.669601 20 H 7.069971 8.130846 7.748270 6.144883 3.343361 21 H 6.086707 6.685009 5.772028 3.787489 2.044805 22 H 4.818892 5.668611 5.360720 4.053100 2.074007 23 C 6.618967 7.641505 6.919740 4.769219 2.987442 24 C 7.510805 8.617849 7.998314 5.978067 4.391284 25 C 8.919110 10.050452 9.310863 7.127334 5.302030 26 H 9.613675 10.764968 10.077550 7.976864 6.296715 27 H 9.341742 10.261670 9.266971 6.954530 5.476257 28 H 9.012087 10.332841 9.726929 7.532624 5.140501 29 O 7.231216 8.657610 8.446273 6.700142 4.722121 30 C 6.979542 8.280892 8.181723 6.730794 5.420925 31 C 7.819913 8.738898 8.256688 6.685372 6.060392 32 O 7.741535 8.535535 7.751659 5.863194 5.243265 33 H 7.653034 8.337028 7.825174 6.481321 6.461889 34 H 8.871572 9.827962 9.331143 7.718467 6.973955 35 H 5.938060 7.237858 7.288209 6.049905 4.952606 36 H 7.518808 8.966969 9.070582 7.750075 6.275553 37 H 7.168518 7.890301 6.826015 4.481192 3.343875 38 H 6.796780 8.035406 7.455792 5.305014 2.641775 39 H 4.648167 6.033834 5.947605 4.410659 2.503712 40 H 5.242413 5.920808 5.240940 3.511425 3.364597 16 17 18 19 20 16 C 0.000000 17 C 1.524951 0.000000 18 H 2.173096 1.094543 0.000000 19 H 2.163942 1.093526 1.768854 0.000000 20 H 2.171708 1.096664 1.774885 1.776735 0.000000 21 H 1.097041 2.169544 3.082994 2.506653 2.524439 22 H 1.106480 2.157506 2.525935 3.070570 2.481195 23 C 4.099047 4.754128 5.100152 4.330073 5.726453 24 C 5.570003 6.092645 6.322656 5.567910 7.095096 25 C 6.295885 6.549596 6.842055 5.805096 7.480587 26 H 7.347125 7.594547 7.829149 6.848038 8.540644 27 H 6.309486 6.610707 7.066274 5.826342 7.449038 28 H 6.056440 6.063721 6.280464 5.239491 6.983890 29 O 6.027102 6.435753 6.419323 5.991205 7.506483 30 C 6.794364 7.411272 7.365450 7.105737 8.487127 31 C 7.356321 8.096810 8.235054 7.722835 9.123722 32 O 6.424451 7.177546 7.470382 6.741669 8.149277 33 H 7.747003 8.643924 8.802400 8.370186 9.650082 34 H 8.250897 8.884925 9.018002 8.416012 9.911772 35 H 6.345884 7.098035 7.012968 6.952097 8.164898 36 H 7.658215 8.168347 8.014464 7.852534 9.259113 37 H 4.188655 4.926693 5.481081 4.459509 5.774275 38 H 3.649140 3.988456 4.283761 3.440833 4.983746 39 H 3.896579 4.735608 4.723194 4.742439 5.774476 40 H 4.556628 5.682104 5.950210 5.642770 6.613490 21 22 23 24 25 21 H 0.000000 22 H 1.773696 0.000000 23 C 4.105052 4.961485 0.000000 24 C 5.619052 6.423578 1.522878 0.000000 25 C 6.250712 7.275020 2.529739 1.525194 0.000000 26 H 7.326210 8.304503 3.472857 2.160821 1.092157 27 H 6.076885 7.318771 2.743704 2.156426 1.091078 28 H 6.111702 7.073998 2.807320 2.157556 1.091522 29 O 6.319724 6.788877 2.471727 1.446351 2.389023 30 C 7.089006 7.413532 3.309762 2.323001 3.459832 31 C 7.432965 8.024479 3.492346 2.326744 3.275144 32 O 6.355117 7.178800 2.428863 1.443925 2.424450 33 H 7.788778 8.310979 4.113260 3.208723 4.259477 34 H 8.309000 8.979251 4.255545 2.871724 3.344147 35 H 6.703027 6.830250 3.353305 2.834937 4.205927 36 H 8.032993 8.257363 4.297750 3.217884 4.090729 37 H 3.903068 5.080319 1.093676 2.139025 2.769139 38 H 3.785529 4.613876 1.092991 2.129782 2.694681 39 H 4.338423 4.377756 2.167103 2.908145 4.275688 40 H 4.600251 5.025130 2.156827 2.813014 4.246100 26 27 28 29 30 26 H 0.000000 27 H 1.779390 0.000000 28 H 1.775493 1.774152 0.000000 29 O 2.634106 3.344167 2.634828 0.000000 30 C 3.456639 4.303372 3.946509 1.419046 0.000000 31 C 3.107403 3.850531 4.112886 2.295927 1.522194 32 O 2.634976 2.727511 3.367963 2.298844 2.301114 33 H 4.127284 4.699051 5.138545 3.241025 2.201384 34 H 2.816687 3.937418 4.194378 2.772716 2.176956 35 H 4.393058 4.959371 4.643839 2.080830 1.095263 36 H 3.866298 5.033982 4.461430 2.046460 1.092392 37 H 3.741873 2.533924 3.182642 3.393897 4.142635 38 H 3.716450 2.976010 2.525271 2.761130 3.882916 39 H 4.997738 4.782649 4.413797 2.805516 3.078649 40 H 4.911109 4.467248 4.767927 3.307471 3.230735 31 32 33 34 35 31 C 0.000000 32 O 1.416416 0.000000 33 H 1.092113 2.044965 0.000000 34 H 1.099818 2.082814 1.785751 0.000000 35 H 2.175305 2.775391 2.427443 3.063626 0.000000 36 H 2.200493 3.242866 2.795749 2.422890 1.787464 37 H 3.971802 2.665052 4.487240 4.676671 4.216150 38 H 4.319045 3.355965 5.050836 4.980805 3.964128 39 H 3.891275 3.500391 4.236173 4.868759 2.463829 40 H 3.316818 2.693301 3.352233 4.380280 2.685178 36 37 38 39 40 36 H 0.000000 37 H 5.167670 0.000000 38 H 4.734656 1.755048 0.000000 39 H 3.929791 3.045359 2.469388 0.000000 40 H 4.277163 2.510484 3.052639 1.773556 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469778 -0.126133 -0.049270 2 6 0 -0.872363 0.504991 -0.548460 3 8 0 -0.868443 0.913624 -1.770062 4 6 0 -2.041343 -0.467375 -0.200547 5 6 0 -2.764375 -1.036330 -1.247782 6 6 0 -3.804828 -1.929925 -1.003744 7 6 0 -4.144360 -2.270303 0.303452 8 6 0 -3.433873 -1.703124 1.359916 9 6 0 -2.393391 -0.812383 1.106998 10 1 0 -1.858591 -0.353990 1.930446 11 1 0 -3.697651 -1.951288 2.384030 12 1 0 -4.956411 -2.963783 0.498491 13 1 0 -4.356264 -2.360598 -1.834756 14 1 0 -2.484600 -0.735825 -2.251270 15 8 0 -1.038076 1.665586 0.514018 16 6 0 -1.946623 2.650024 0.104194 17 6 0 -1.638767 3.958942 0.823523 18 1 0 -1.690127 3.832174 1.909486 19 1 0 -0.631614 4.303404 0.572947 20 1 0 -2.353686 4.739145 0.535691 21 1 0 -1.873952 2.780255 -0.982663 22 1 0 -2.987426 2.349174 0.328956 23 6 0 1.653840 0.760089 -0.412521 24 6 0 3.039772 0.181955 -0.159313 25 6 0 4.147527 1.180464 -0.478808 26 1 0 5.125805 0.712303 -0.349950 27 1 0 4.049160 1.527731 -1.508459 28 1 0 4.078465 2.040542 0.189711 29 8 0 3.228344 -0.233712 1.213127 30 6 0 3.184262 -1.651296 1.260069 31 6 0 3.712560 -2.044897 -0.112174 32 8 0 3.225707 -1.011833 -0.950021 33 1 0 3.323473 -2.998540 -0.475341 34 1 0 4.811857 -2.077486 -0.121391 35 1 0 2.159847 -2.008272 1.410879 36 1 0 3.815119 -1.989595 2.085231 37 1 0 1.569146 1.008962 -1.474131 38 1 0 1.576688 1.700658 0.138846 39 1 0 0.429488 -0.296120 1.030295 40 1 0 0.564114 -1.096356 -0.546728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5165813 0.2233493 0.1822466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.2199583079 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.22D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.11D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000025 0.000070 -0.000555 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424117646 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003237 0.000004437 -0.000048329 2 6 -0.000003245 -0.000055148 0.000117396 3 8 -0.000071367 -0.000008140 -0.000043182 4 6 0.000034505 0.000080351 0.000037703 5 6 0.000001458 -0.000028925 -0.000037906 6 6 -0.000045059 0.000028438 0.000009552 7 6 0.000043670 0.000008217 0.000025332 8 6 0.000011964 -0.000045823 -0.000042237 9 6 -0.000061548 0.000034508 -0.000005244 10 1 0.000013083 -0.000019969 0.000013157 11 1 -0.000002440 0.000002783 0.000006560 12 1 -0.000001016 0.000002415 -0.000003932 13 1 -0.000003607 0.000002231 0.000001987 14 1 0.000002535 -0.000014715 -0.000007786 15 8 0.000089922 -0.000029929 -0.000012449 16 6 -0.000023249 0.000017558 -0.000053070 17 6 -0.000019516 0.000018499 -0.000001646 18 1 0.000003792 0.000003290 0.000002257 19 1 -0.000000215 -0.000003681 -0.000004670 20 1 0.000002672 -0.000000423 -0.000001219 21 1 -0.000003152 -0.000014623 0.000019878 22 1 0.000030646 0.000002737 0.000026646 23 6 -0.000015676 0.000011748 0.000003717 24 6 -0.000007625 -0.000004387 0.000005025 25 6 0.000002367 0.000000876 -0.000003217 26 1 0.000000027 -0.000000567 -0.000000735 27 1 0.000000235 0.000001225 0.000000656 28 1 0.000001664 -0.000000046 0.000000131 29 8 0.000001965 -0.000000977 -0.000002553 30 6 -0.000005279 0.000009522 -0.000002153 31 6 -0.000002593 -0.000002061 0.000003461 32 8 0.000007713 -0.000007202 -0.000004881 33 1 -0.000002033 0.000000185 0.000000584 34 1 0.000001605 0.000000635 0.000000065 35 1 0.000001704 -0.000001715 -0.000000914 36 1 0.000000795 -0.000000764 -0.000000498 37 1 -0.000002934 -0.000000439 0.000004322 38 1 0.000002857 -0.000007561 -0.000001416 39 1 0.000012041 0.000009134 -0.000002818 40 1 0.000000098 0.000008306 0.000002426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117396 RMS 0.000024219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082223 RMS 0.000014019 Search for a local minimum. Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.03D-06 DEPred=-2.96D-07 R= 3.50D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 2.0182D+00 4.9620D-02 Trust test= 3.50D+00 RLast= 1.65D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00270 0.00292 0.00314 0.00393 0.00435 Eigenvalues --- 0.00463 0.00488 0.00952 0.01038 0.01175 Eigenvalues --- 0.01430 0.02058 0.02145 0.02152 0.02171 Eigenvalues --- 0.02182 0.02196 0.02213 0.02277 0.03189 Eigenvalues --- 0.03353 0.03728 0.04740 0.04852 0.04943 Eigenvalues --- 0.05049 0.05081 0.05194 0.05546 0.05610 Eigenvalues --- 0.05708 0.05725 0.05765 0.06108 0.06127 Eigenvalues --- 0.07896 0.07954 0.09008 0.09110 0.10367 Eigenvalues --- 0.10521 0.10906 0.10976 0.11088 0.11347 Eigenvalues --- 0.11885 0.12007 0.12201 0.12741 0.13818 Eigenvalues --- 0.14785 0.15541 0.15968 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16047 Eigenvalues --- 0.16104 0.16295 0.19014 0.19418 0.19769 Eigenvalues --- 0.21907 0.22003 0.22041 0.22075 0.22159 Eigenvalues --- 0.22220 0.23333 0.25640 0.27871 0.28270 Eigenvalues --- 0.28382 0.29396 0.29872 0.29922 0.30105 Eigenvalues --- 0.30446 0.32800 0.33315 0.33709 0.34011 Eigenvalues --- 0.34142 0.34309 0.34417 0.34449 0.34468 Eigenvalues --- 0.34526 0.34534 0.34562 0.34584 0.34589 Eigenvalues --- 0.34649 0.34692 0.35266 0.35271 0.35358 Eigenvalues --- 0.35628 0.35647 0.35738 0.37378 0.41035 Eigenvalues --- 0.42130 0.42169 0.42429 0.46132 0.46258 Eigenvalues --- 0.46995 0.47349 0.48728 0.73833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.44587954D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.31804 -2.00000 0.71937 0.02564 -0.14172 RFO-DIIS coefs: 0.04717 0.07026 -0.03875 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00527456 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95719 0.00005 -0.00051 0.00046 -0.00005 2.95715 R2 2.87794 -0.00001 0.00006 -0.00002 0.00004 2.87798 R3 2.06662 -0.00001 0.00004 0.00004 0.00008 2.06670 R4 2.06810 0.00001 -0.00000 -0.00002 -0.00002 2.06809 R5 2.43424 -0.00008 0.00053 -0.00006 0.00047 2.43470 R6 2.94764 0.00004 0.00022 0.00010 0.00033 2.94797 R7 2.98989 -0.00004 -0.00143 -0.00057 -0.00200 2.98789 R8 2.63424 -0.00004 0.00007 -0.00008 -0.00001 2.63423 R9 2.64065 0.00002 -0.00012 0.00006 -0.00007 2.64058 R10 2.63250 0.00004 -0.00012 0.00008 -0.00003 2.63246 R11 2.04891 0.00000 0.00001 0.00000 0.00002 2.04892 R12 2.63202 -0.00003 0.00012 -0.00006 0.00006 2.63207 R13 2.05289 0.00000 -0.00000 0.00000 -0.00000 2.05289 R14 2.63385 0.00003 -0.00017 0.00010 -0.00006 2.63378 R15 2.05136 0.00000 0.00001 0.00000 0.00001 2.05137 R16 2.63208 -0.00004 0.00018 -0.00010 0.00008 2.63216 R17 2.05274 0.00000 -0.00001 0.00001 0.00000 2.05275 R18 2.04772 0.00000 -0.00005 0.00004 -0.00001 2.04771 R19 2.64733 -0.00002 0.00058 -0.00014 0.00044 2.64777 R20 2.88174 -0.00001 -0.00020 -0.00002 -0.00022 2.88152 R21 2.07311 0.00000 -0.00014 0.00002 -0.00012 2.07299 R22 2.09094 0.00000 -0.00019 0.00005 -0.00014 2.09080 R23 2.06839 -0.00000 -0.00001 -0.00002 -0.00003 2.06836 R24 2.06646 0.00000 -0.00001 0.00003 0.00002 2.06648 R25 2.07239 -0.00000 -0.00001 -0.00002 -0.00003 2.07237 R26 2.87782 0.00000 -0.00009 0.00007 -0.00002 2.87780 R27 2.06675 -0.00000 0.00005 -0.00003 0.00002 2.06677 R28 2.06545 0.00001 -0.00001 0.00002 0.00001 2.06546 R29 2.88220 0.00000 -0.00001 0.00001 0.00000 2.88220 R30 2.73321 0.00000 -0.00014 0.00004 -0.00010 2.73311 R31 2.72862 -0.00000 0.00008 -0.00001 0.00007 2.72869 R32 2.06388 0.00000 -0.00001 0.00000 -0.00000 2.06387 R33 2.06184 0.00000 -0.00001 0.00000 -0.00001 2.06183 R34 2.06268 -0.00000 0.00001 -0.00000 0.00000 2.06268 R35 2.68161 0.00000 -0.00002 0.00002 -0.00000 2.68160 R36 2.87653 -0.00000 0.00005 -0.00001 0.00004 2.87656 R37 2.06975 -0.00000 -0.00001 -0.00001 -0.00002 2.06973 R38 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R39 2.67664 0.00000 -0.00002 0.00001 -0.00000 2.67663 R40 2.06380 0.00000 0.00001 0.00000 0.00001 2.06381 R41 2.07836 0.00000 -0.00001 0.00001 -0.00000 2.07835 A1 1.93483 -0.00001 0.00016 -0.00005 0.00011 1.93493 A2 1.92409 0.00001 -0.00000 0.00014 0.00013 1.92422 A3 1.86134 -0.00000 -0.00002 -0.00014 -0.00016 1.86118 A4 1.93323 -0.00000 0.00016 -0.00005 0.00012 1.93335 A5 1.91819 0.00001 -0.00018 0.00012 -0.00006 1.91814 A6 1.89029 -0.00000 -0.00013 -0.00002 -0.00015 1.89014 A7 2.01291 0.00000 -0.00054 0.00018 -0.00037 2.01254 A8 1.89673 -0.00004 -0.00018 -0.00047 -0.00066 1.89608 A9 1.74310 -0.00000 0.00043 0.00007 0.00051 1.74361 A10 1.99496 0.00002 -0.00021 0.00008 -0.00016 1.99480 A11 1.98718 -0.00002 0.00042 -0.00028 0.00014 1.98732 A12 1.80185 0.00004 0.00026 0.00043 0.00070 1.80255 A13 2.06642 0.00002 0.00003 0.00002 0.00005 2.06648 A14 2.15487 -0.00003 -0.00010 -0.00007 -0.00016 2.15471 A15 2.06181 0.00001 0.00006 0.00005 0.00011 2.06191 A16 2.11484 -0.00001 -0.00001 -0.00003 -0.00004 2.11480 A17 2.03571 -0.00001 -0.00010 -0.00003 -0.00013 2.03558 A18 2.13252 0.00002 0.00011 0.00006 0.00017 2.13269 A19 2.09815 -0.00001 -0.00004 -0.00001 -0.00004 2.09811 A20 2.09373 0.00001 0.00007 0.00001 0.00008 2.09380 A21 2.09130 -0.00000 -0.00003 -0.00001 -0.00003 2.09127 A22 2.08023 0.00001 0.00006 0.00001 0.00007 2.08031 A23 2.10262 -0.00000 -0.00008 0.00001 -0.00007 2.10256 A24 2.10031 -0.00001 0.00002 -0.00002 -0.00000 2.10030 A25 2.09833 -0.00000 -0.00002 -0.00001 -0.00004 2.09829 A26 2.09194 -0.00000 0.00005 -0.00003 0.00002 2.09195 A27 2.09289 0.00001 -0.00003 0.00005 0.00002 2.09291 A28 2.11298 -0.00000 -0.00005 -0.00001 -0.00006 2.11293 A29 2.07405 -0.00002 -0.00007 -0.00011 -0.00018 2.07387 A30 2.09581 0.00002 0.00011 0.00013 0.00024 2.09605 A31 1.96812 0.00004 -0.00086 0.00050 -0.00036 1.96776 A32 1.91160 -0.00004 -0.00041 -0.00016 -0.00057 1.91103 A33 1.90740 0.00002 0.00009 0.00013 0.00022 1.90762 A34 1.93859 0.00003 -0.00027 0.00024 -0.00003 1.93856 A35 1.93057 0.00001 0.00024 0.00011 0.00035 1.93092 A36 1.90441 0.00000 0.00038 -0.00004 0.00034 1.90474 A37 1.87113 -0.00002 -0.00001 -0.00028 -0.00029 1.87084 A38 1.93813 -0.00000 0.00019 -0.00010 0.00009 1.93822 A39 1.92647 0.00000 -0.00013 0.00014 0.00001 1.92648 A40 1.93396 0.00000 -0.00002 -0.00002 -0.00004 1.93392 A41 1.88289 -0.00000 -0.00001 -0.00002 -0.00003 1.88285 A42 1.88832 0.00000 -0.00001 0.00001 0.00000 1.88832 A43 1.89248 -0.00000 -0.00002 -0.00001 -0.00003 1.89245 A44 2.03420 0.00001 0.00013 0.00001 0.00014 2.03434 A45 1.87941 -0.00001 -0.00024 -0.00004 -0.00028 1.87913 A46 1.90240 0.00000 -0.00004 0.00010 0.00006 1.90246 A47 1.89469 0.00000 0.00014 -0.00004 0.00010 1.89479 A48 1.88289 -0.00001 -0.00002 -0.00001 -0.00003 1.88286 A49 1.86333 -0.00000 0.00003 -0.00002 0.00001 1.86333 A50 1.95803 0.00000 -0.00002 0.00001 -0.00001 1.95801 A51 1.96658 0.00000 -0.00005 0.00009 0.00005 1.96662 A52 1.91772 -0.00000 0.00009 -0.00001 0.00007 1.91779 A53 1.86735 0.00000 0.00002 -0.00001 0.00002 1.86737 A54 1.91031 -0.00000 -0.00007 -0.00005 -0.00012 1.91018 A55 1.83924 0.00000 0.00003 -0.00003 -0.00001 1.83923 A56 1.92328 0.00000 -0.00003 0.00001 -0.00003 1.92325 A57 1.91832 -0.00000 0.00004 -0.00005 -0.00001 1.91831 A58 1.91942 0.00000 -0.00005 0.00005 0.00001 1.91943 A59 1.90554 0.00000 0.00002 -0.00001 0.00002 1.90556 A60 1.89883 -0.00000 0.00002 -0.00000 0.00002 1.89885 A61 1.89810 -0.00000 -0.00001 -0.00000 -0.00001 1.89809 A62 1.89066 0.00000 -0.00000 0.00001 0.00000 1.89066 A63 1.79026 -0.00000 0.00002 -0.00001 0.00001 1.79027 A64 1.93821 0.00000 0.00005 -0.00003 0.00002 1.93823 A65 1.89274 0.00000 -0.00002 0.00000 -0.00001 1.89273 A66 1.94386 0.00000 0.00001 0.00002 0.00003 1.94388 A67 1.98281 0.00000 -0.00003 -0.00000 -0.00003 1.98277 A68 1.91261 0.00000 -0.00003 0.00002 -0.00001 1.91261 A69 1.79812 0.00000 0.00011 0.00001 0.00011 1.79823 A70 1.98441 -0.00000 -0.00010 -0.00001 -0.00011 1.98430 A71 1.94133 0.00000 0.00003 0.00000 0.00003 1.94137 A72 1.89411 0.00000 0.00002 0.00002 0.00004 1.89415 A73 1.93929 -0.00000 -0.00005 -0.00001 -0.00005 1.93924 A74 1.90439 0.00000 -0.00001 -0.00001 -0.00001 1.90438 A75 1.90005 0.00000 0.00008 0.00004 0.00011 1.90017 D1 0.83722 0.00000 0.00115 0.00008 0.00122 0.83844 D2 3.10335 -0.00000 0.00019 -0.00009 0.00011 3.10345 D3 -1.29996 0.00002 0.00062 0.00028 0.00089 -1.29907 D4 2.98428 -0.00000 0.00146 0.00008 0.00153 2.98582 D5 -1.03278 -0.00001 0.00050 -0.00009 0.00042 -1.03236 D6 0.84710 0.00002 0.00093 0.00028 0.00120 0.84830 D7 -1.25048 -0.00000 0.00129 0.00004 0.00133 -1.24915 D8 1.01564 -0.00001 0.00033 -0.00012 0.00022 1.01586 D9 2.89552 0.00002 0.00076 0.00024 0.00100 2.89652 D10 -2.99985 0.00000 0.00009 0.00024 0.00033 -2.99952 D11 -0.86724 0.00001 0.00018 0.00015 0.00034 -0.86690 D12 1.14792 0.00000 0.00006 0.00016 0.00022 1.14814 D13 1.14156 -0.00000 -0.00013 0.00013 0.00000 1.14157 D14 -3.00901 0.00000 -0.00004 0.00005 0.00001 -3.00900 D15 -0.99385 -0.00000 -0.00016 0.00006 -0.00010 -0.99395 D16 -0.94655 -0.00000 0.00005 0.00011 0.00016 -0.94639 D17 1.18606 0.00000 0.00014 0.00003 0.00016 1.18623 D18 -3.08196 -0.00000 0.00002 0.00003 0.00005 -3.08191 D19 -2.02764 0.00002 0.00491 0.00041 0.00531 -2.02233 D20 1.09989 0.00001 0.00464 0.00023 0.00487 1.10476 D21 0.24833 0.00000 0.00379 0.00031 0.00410 0.25242 D22 -2.90732 -0.00000 0.00352 0.00013 0.00366 -2.90367 D23 2.41609 0.00002 0.00437 0.00031 0.00468 2.42076 D24 -0.73956 0.00002 0.00410 0.00013 0.00424 -0.73533 D25 2.83695 -0.00001 0.00157 0.00046 0.00203 2.83898 D26 0.68161 0.00000 0.00174 0.00033 0.00207 0.68369 D27 -1.49123 -0.00004 0.00159 0.00010 0.00169 -1.48954 D28 3.12229 -0.00000 -0.00050 -0.00017 -0.00067 3.12161 D29 -0.03513 -0.00000 -0.00067 -0.00034 -0.00102 -0.03615 D30 -0.00601 -0.00000 -0.00025 -0.00000 -0.00025 -0.00626 D31 3.11976 -0.00000 -0.00042 -0.00018 -0.00060 3.11916 D32 -3.12362 0.00000 0.00028 0.00026 0.00054 -3.12309 D33 0.04577 0.00001 0.00074 -0.00001 0.00073 0.04650 D34 0.00395 0.00000 0.00001 0.00008 0.00010 0.00404 D35 -3.10985 0.00001 0.00047 -0.00018 0.00029 -3.10956 D36 0.00235 -0.00000 0.00021 -0.00003 0.00019 0.00254 D37 3.14008 0.00000 0.00070 -0.00040 0.00030 3.14038 D38 -3.12253 -0.00000 0.00040 0.00016 0.00055 -3.12198 D39 0.01520 -0.00000 0.00088 -0.00021 0.00067 0.01587 D40 0.00349 0.00000 0.00006 -0.00002 0.00004 0.00353 D41 3.13823 0.00000 0.00003 -0.00005 -0.00002 3.13821 D42 -3.13425 0.00000 -0.00043 0.00035 -0.00008 -3.13433 D43 0.00049 0.00000 -0.00046 0.00032 -0.00014 0.00035 D44 -0.00552 -0.00000 -0.00029 0.00010 -0.00019 -0.00571 D45 3.12821 -0.00000 -0.00049 0.00016 -0.00033 3.12788 D46 -3.14027 -0.00000 -0.00026 0.00013 -0.00013 -3.14040 D47 -0.00654 -0.00000 -0.00045 0.00019 -0.00027 -0.00681 D48 0.00179 -0.00000 0.00026 -0.00013 0.00012 0.00191 D49 3.11524 -0.00001 -0.00021 0.00013 -0.00008 3.11516 D50 -3.13193 0.00000 0.00045 -0.00019 0.00026 -3.13167 D51 -0.01848 -0.00000 -0.00002 0.00007 0.00006 -0.01842 D52 -2.72833 -0.00004 -0.00796 -0.00168 -0.00964 -2.73797 D53 -0.61086 -0.00004 -0.00786 -0.00156 -0.00942 -0.62029 D54 1.45004 -0.00003 -0.00798 -0.00168 -0.00966 1.44038 D55 -1.01883 -0.00000 -0.00024 -0.00057 -0.00081 -1.01964 D56 1.06854 -0.00000 -0.00022 -0.00057 -0.00079 1.06775 D57 -3.11796 -0.00000 -0.00034 -0.00051 -0.00085 -3.11881 D58 -3.12226 -0.00001 -0.00024 -0.00070 -0.00094 -3.12320 D59 -1.03489 -0.00001 -0.00022 -0.00070 -0.00092 -1.03581 D60 1.06179 -0.00001 -0.00034 -0.00064 -0.00098 1.06082 D61 1.10664 0.00001 -0.00060 -0.00040 -0.00100 1.10564 D62 -3.08917 0.00001 -0.00057 -0.00040 -0.00097 -3.09015 D63 -0.99249 0.00001 -0.00069 -0.00034 -0.00103 -0.99352 D64 -3.08183 -0.00000 -0.00048 -0.00009 -0.00057 -3.08240 D65 -0.97302 -0.00000 -0.00050 -0.00002 -0.00052 -0.97354 D66 1.07209 0.00000 -0.00044 -0.00002 -0.00046 1.07163 D67 1.07675 -0.00000 -0.00037 -0.00001 -0.00038 1.07638 D68 -3.09762 0.00000 -0.00039 0.00006 -0.00033 -3.09795 D69 -1.05251 0.00000 -0.00032 0.00006 -0.00026 -1.05277 D70 -0.93627 0.00000 -0.00046 0.00004 -0.00042 -0.93668 D71 1.17255 0.00000 -0.00048 0.00011 -0.00037 1.17218 D72 -3.06553 0.00000 -0.00042 0.00011 -0.00030 -3.06583 D73 -3.07604 0.00000 -0.00038 0.00006 -0.00032 -3.07636 D74 -0.97522 0.00000 -0.00035 0.00002 -0.00033 -0.97555 D75 1.11396 0.00000 -0.00036 0.00002 -0.00034 1.11362 D76 1.04199 -0.00000 -0.00032 -0.00006 -0.00038 1.04161 D77 -3.14038 -0.00000 -0.00029 -0.00010 -0.00039 -3.14076 D78 -1.05120 -0.00000 -0.00030 -0.00010 -0.00040 -1.05160 D79 -0.94256 0.00000 -0.00033 0.00001 -0.00032 -0.94288 D80 1.15826 -0.00000 -0.00030 -0.00003 -0.00033 1.15793 D81 -3.03575 -0.00000 -0.00031 -0.00003 -0.00034 -3.03609 D82 1.84271 -0.00000 -0.00061 -0.00010 -0.00071 1.84200 D83 -2.28057 0.00000 -0.00065 -0.00003 -0.00068 -2.28125 D84 -0.24836 -0.00000 -0.00071 -0.00011 -0.00082 -0.24918 D85 -2.27790 0.00000 0.00096 0.00004 0.00100 -2.27690 D86 1.84787 0.00000 0.00097 0.00007 0.00105 1.84892 D87 -0.15481 0.00000 0.00096 0.00012 0.00109 -0.15373 D88 0.51941 0.00000 0.00020 0.00005 0.00026 0.51967 D89 -1.55887 0.00000 0.00015 0.00006 0.00021 -1.55866 D90 2.62181 -0.00000 0.00017 0.00005 0.00022 2.62203 D91 -0.59675 0.00000 0.00039 0.00003 0.00042 -0.59634 D92 -2.64292 0.00000 0.00035 0.00001 0.00036 -2.64257 D93 1.48213 0.00000 0.00041 0.00003 0.00043 1.48256 D94 1.47756 -0.00000 0.00047 -0.00001 0.00046 1.47802 D95 -0.56860 -0.00000 0.00043 -0.00003 0.00040 -0.56821 D96 -2.72674 -0.00000 0.00049 -0.00001 0.00047 -2.72626 D97 -2.63575 0.00000 0.00041 0.00003 0.00044 -2.63531 D98 1.60127 0.00000 0.00037 0.00001 0.00038 1.60165 D99 -0.55687 0.00000 0.00043 0.00003 0.00046 -0.55641 D100 0.46267 -0.00000 -0.00084 -0.00009 -0.00093 0.46174 D101 2.57166 -0.00000 -0.00089 -0.00009 -0.00098 2.57068 D102 -1.61763 -0.00000 -0.00092 -0.00009 -0.00100 -1.61863 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.027964 0.001800 NO RMS Displacement 0.005276 0.001200 NO Predicted change in Energy=-6.870544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072430 -0.156973 0.024601 2 6 0 0.036748 -0.337800 1.578564 3 8 0 1.188121 -0.437705 2.148040 4 6 0 -0.887122 0.761943 2.187351 5 6 0 -0.318153 1.711294 3.034803 6 6 0 -1.084795 2.732594 3.591371 7 6 0 -2.445979 2.820431 3.309507 8 6 0 -3.028740 1.873255 2.469415 9 6 0 -2.254379 0.856820 1.915040 10 1 0 -2.714213 0.107241 1.281891 11 1 0 -4.091923 1.923953 2.252507 12 1 0 -3.047933 3.612727 3.743457 13 1 0 -0.621419 3.461462 4.250290 14 1 0 0.739604 1.602018 3.246453 15 8 0 -0.842785 -1.647816 1.679722 16 6 0 -0.734155 -2.278302 2.926265 17 6 0 -1.101407 -3.751501 2.785100 18 1 0 -2.117627 -3.867782 2.395525 19 1 0 -0.417318 -4.249834 2.092635 20 1 0 -1.045880 -4.261406 3.754405 21 1 0 0.291708 -2.169677 3.299314 22 1 0 -1.404192 -1.807180 3.670057 23 6 0 1.005327 -1.174534 -0.618581 24 6 0 1.287530 -0.995772 -2.104358 25 6 0 2.163611 -2.112479 -2.662628 26 1 0 2.399918 -1.917904 -3.711009 27 1 0 3.091377 -2.177343 -2.092114 28 1 0 1.640403 -3.067790 -2.591488 29 8 0 0.081121 -0.966413 -2.901538 30 6 0 -0.155953 0.373873 -3.302929 31 6 0 1.250607 0.950954 -3.378408 32 8 0 1.928531 0.277808 -2.332693 33 1 0 1.295170 2.025055 -3.185921 34 1 0 1.715919 0.740039 -4.352366 35 1 0 -0.765805 0.903978 -2.563570 36 1 0 -0.675283 0.360169 -4.263882 37 1 0 1.955212 -1.142477 -0.077435 38 1 0 0.593513 -2.176518 -0.473398 39 1 0 -0.936453 -0.239725 -0.389377 40 1 0 0.439366 0.856558 -0.164573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564855 0.000000 3 O 2.415072 1.288388 0.000000 4 C 2.538235 1.559997 2.397360 0.000000 5 C 3.564309 2.538774 2.770091 1.393976 0.000000 6 C 4.733985 3.838823 4.159344 2.427717 1.393040 7 C 5.098816 4.374301 5.017084 2.815429 2.415220 8 C 4.440292 3.883245 4.819309 2.429218 2.773658 9 C 3.164739 2.605685 3.685226 1.397336 2.394362 10 H 3.068545 2.802474 4.034277 2.141671 3.374432 11 H 5.160974 4.755591 5.785085 3.409584 3.859864 12 H 6.146316 5.459732 6.074167 3.900966 3.401373 13 H 5.606331 4.691022 4.785122 3.407890 2.152316 14 H 3.730885 2.653065 2.359693 2.115103 1.084244 15 O 2.408247 1.581124 2.410035 2.463045 3.659932 16 C 3.683785 2.485184 2.772829 3.132489 4.012695 17 C 4.681760 3.795324 4.077871 4.557894 5.524307 18 H 4.918102 4.215393 4.770184 4.794980 5.896853 19 H 4.611738 3.971707 4.136766 5.034640 6.035940 20 H 5.657599 4.615307 4.710824 5.264494 6.059750 21 H 3.850039 2.526214 2.264667 3.349701 3.937491 22 H 4.265319 2.934234 3.303345 3.011009 3.736668 23 C 1.522961 2.542778 2.868889 3.899303 4.840126 24 C 2.590853 3.944781 4.290013 5.122249 6.026392 25 C 3.926607 5.065644 5.186422 6.410271 7.296651 26 H 4.740555 6.005072 6.163432 7.264769 8.128036 27 H 4.204333 5.117475 4.962623 6.540770 7.282285 28 H 4.216078 5.235827 5.439212 6.625144 7.637456 29 O 3.036043 4.524206 5.196462 5.460907 6.524545 30 C 3.377338 4.936860 5.672588 5.552331 6.479341 31 C 3.767768 5.263641 5.698589 5.965173 6.645932 32 O 3.031663 4.388137 4.597514 5.347251 5.992703 33 H 4.069864 5.465073 5.876035 5.935479 6.434180 34 H 4.760623 6.257578 6.627287 7.038765 7.723410 35 H 2.920083 4.398111 5.274203 4.754592 5.673970 36 H 4.383788 5.926915 6.724702 6.467202 7.431277 37 H 2.127557 2.659012 2.457209 4.103040 4.795647 38 H 2.144316 2.810947 3.201401 4.231598 5.315421 39 H 1.093649 2.197619 3.315342 2.765013 3.989208 40 H 1.094384 2.151074 2.753894 2.701864 3.397119 6 7 8 9 10 6 C 0.000000 7 C 1.392833 0.000000 8 C 2.403367 1.393739 0.000000 9 C 2.774264 2.415992 1.392877 0.000000 10 H 3.857613 3.397730 2.151265 1.083602 0.000000 11 H 3.389584 2.151756 1.086267 2.151563 2.478027 12 H 2.156774 1.085539 2.156228 3.401156 4.296406 13 H 1.086343 2.150585 3.389560 3.860585 4.943883 14 H 2.173844 3.411223 3.857172 3.360345 4.245316 15 O 4.785495 5.019129 4.218999 2.884645 2.596293 16 C 5.066990 5.392058 4.765423 3.628037 3.509332 17 C 6.534052 6.728534 5.954171 4.829386 4.444173 18 H 6.786881 6.758356 5.813354 4.750940 4.170960 19 H 7.172590 7.455528 6.667362 5.429941 4.991707 20 H 6.996008 7.232609 6.573964 5.571353 5.289777 21 H 5.100227 5.691766 5.297113 4.190281 4.276671 22 H 4.551676 4.757110 4.198368 3.301485 3.329340 23 C 6.112116 6.580359 5.924393 4.601230 4.369179 24 C 7.209020 7.603448 6.912373 5.668578 5.356983 25 C 8.552156 9.013784 8.317719 7.020713 6.654288 26 H 9.332476 9.758185 9.057641 7.811146 7.428634 27 H 8.593596 9.209645 8.641222 7.337611 7.092821 28 H 8.904993 9.283932 8.475114 7.133070 6.636759 29 O 7.563060 7.700876 6.825107 5.654924 5.144677 30 C 7.345590 7.413108 6.619744 5.644805 5.257030 31 C 7.563476 7.866886 7.304826 6.349361 6.176572 32 O 7.085242 7.578634 7.083801 5.989593 5.886373 33 H 7.217793 7.537865 7.120539 6.323281 6.301945 34 H 8.655475 8.964024 8.386458 7.420060 7.195232 35 H 6.428756 6.402250 5.602795 4.719748 4.383909 36 H 8.215905 8.157479 7.291466 6.396818 5.914119 37 H 6.141495 6.822499 6.357741 5.068314 5.021264 38 H 6.590785 6.965514 6.179120 4.797527 4.386075 39 H 4.970215 5.032391 4.124929 2.872225 2.464539 40 H 4.466508 4.924555 4.472061 3.403095 3.549478 11 12 13 14 15 11 H 0.000000 12 H 2.482903 0.000000 13 H 4.289461 2.483492 0.000000 14 H 4.943199 4.316873 2.513484 0.000000 15 O 4.862357 6.065888 5.723770 3.939546 0.000000 16 C 5.421024 6.381661 5.891574 4.163097 1.401137 17 C 6.437206 7.677191 7.375907 5.679994 2.390447 18 H 6.120661 7.657703 7.706920 6.229492 2.658167 19 H 7.186371 8.453711 8.010070 6.075685 2.668711 20 H 7.056397 8.124673 7.750404 6.150261 3.343114 21 H 6.088500 6.692283 5.783414 3.798564 2.045114 22 H 4.811933 5.664156 5.357984 4.049436 2.074129 23 C 6.620100 7.640299 6.916984 4.766376 2.986923 24 C 7.513027 8.615767 7.993283 5.973267 4.391203 25 C 8.920932 10.048687 9.306645 7.123379 5.301917 26 H 9.615996 10.762715 10.072156 7.972000 6.296669 27 H 9.343241 10.260113 9.263210 6.950878 5.475835 28 H 9.013398 10.331570 9.724037 7.529947 5.140601 29 O 7.234133 8.655372 8.440870 6.695389 4.722907 30 C 6.982655 8.276792 8.173187 6.723449 5.420865 31 C 7.822823 8.734040 8.246464 6.676361 6.059750 32 O 7.744657 8.532672 7.744260 5.856104 5.242870 33 H 7.655553 8.330639 7.812414 6.470167 6.460287 34 H 8.874516 9.822881 9.320675 7.709621 6.973873 35 H 5.941212 7.233535 7.279441 6.042342 4.952081 36 H 7.522112 8.962482 9.061569 7.742688 6.275865 37 H 7.169342 7.889401 6.823818 4.478638 3.342417 38 H 6.796891 8.034760 7.454938 5.304335 2.641667 39 H 4.649521 6.031588 5.943445 4.406863 2.504529 40 H 5.245397 5.918650 5.234673 3.504419 3.364108 16 17 18 19 20 16 C 0.000000 17 C 1.524833 0.000000 18 H 2.173046 1.094529 0.000000 19 H 2.163854 1.093537 1.768830 0.000000 20 H 2.171564 1.096649 1.774862 1.776712 0.000000 21 H 1.096977 2.169643 3.083066 2.507159 2.524199 22 H 1.106405 2.157594 2.525768 3.070626 2.481679 23 C 4.100005 4.760686 5.107961 4.339595 5.732298 24 C 5.571290 6.099824 6.331863 5.577650 7.101709 25 C 6.297641 6.559304 6.855290 5.817388 7.489795 26 H 7.348858 7.603998 7.842193 6.859810 8.549733 27 H 6.311024 6.621527 7.080269 5.841085 7.459356 28 H 6.058665 6.073934 6.295480 5.250947 6.993654 29 O 6.029015 6.441501 6.427388 5.997588 7.511903 30 C 6.794940 7.414627 7.369680 7.110491 8.490215 31 C 7.356378 8.101474 8.240360 7.730620 9.127956 32 O 6.424970 7.183847 7.477523 6.751746 8.155020 33 H 7.745700 8.646691 8.804843 8.376753 9.652369 34 H 8.251771 8.891270 9.025637 8.425412 9.917748 35 H 6.345566 7.098900 7.013540 6.954385 8.165565 36 H 7.659191 8.171631 8.018954 7.856461 9.262247 37 H 4.188677 4.933967 5.489156 4.471439 5.780767 38 H 3.651133 3.996390 4.294342 3.450354 4.990860 39 H 3.897462 4.736780 4.723733 4.744561 5.775537 40 H 4.556071 5.684079 5.950774 5.648375 6.614976 21 22 23 24 25 21 H 0.000000 22 H 1.773395 0.000000 23 C 4.104810 4.959682 0.000000 24 C 5.618664 6.422431 1.522868 0.000000 25 C 6.249164 7.274980 2.529721 1.525194 0.000000 26 H 7.324792 8.304436 3.472836 2.160801 1.092155 27 H 6.075006 7.317771 2.743816 2.156415 1.091074 28 H 6.109593 7.075708 2.807152 2.157562 1.091525 29 O 6.320028 6.789618 2.471712 1.446299 2.388997 30 C 7.089405 7.411992 3.309359 2.322960 3.460102 31 C 7.433021 8.020981 3.492064 2.326867 3.275750 32 O 6.355224 7.175460 2.428946 1.443961 2.424374 33 H 7.788516 8.305241 4.112494 3.208618 4.259954 34 H 8.309214 8.976787 4.255782 2.872298 3.345519 35 H 6.703663 6.827593 3.352626 2.834803 4.205984 36 H 8.033500 8.256882 4.297438 3.217880 4.091126 37 H 3.901900 5.076527 1.093685 2.139097 2.769035 38 H 3.784771 4.614700 1.092997 2.129754 2.694816 39 H 4.340453 4.376609 2.167236 2.908413 4.276128 40 H 4.602001 5.019820 2.156796 2.813054 4.245996 26 27 28 29 30 26 H 0.000000 27 H 1.779395 0.000000 28 H 1.775508 1.774146 0.000000 29 O 2.633894 3.344123 2.635010 0.000000 30 C 3.457057 4.303479 3.946909 1.419044 0.000000 31 C 3.108357 3.850874 4.113574 2.295953 1.522213 32 O 2.634978 2.727243 3.367939 2.298824 2.301230 33 H 4.128329 4.699246 5.139027 3.240936 2.201330 34 H 2.818484 3.938495 4.195945 2.772985 2.176994 35 H 4.393340 4.959300 4.643873 2.080833 1.095254 36 H 3.866800 5.034209 4.462085 2.046447 1.092392 37 H 3.741912 2.533919 3.182199 3.393931 4.142481 38 H 3.716464 2.976502 2.525202 2.760936 3.882324 39 H 4.998089 4.783000 4.414457 2.806151 3.078062 40 H 4.911070 4.466893 4.767904 3.307951 3.230583 31 32 33 34 35 31 C 0.000000 32 O 1.416414 0.000000 33 H 1.092121 2.044998 0.000000 34 H 1.099816 2.082772 1.785746 0.000000 35 H 2.175336 2.775759 2.427294 3.063597 0.000000 36 H 2.200486 3.242856 2.795805 2.422804 1.787451 37 H 3.971819 2.665353 4.486825 4.677196 4.215778 38 H 4.318790 3.356034 5.050081 4.981214 3.963083 39 H 3.890405 3.500350 4.234386 4.868295 2.462578 40 H 3.315986 2.693197 3.350572 4.379587 2.685121 36 37 38 39 40 36 H 0.000000 37 H 5.167570 0.000000 38 H 4.734173 1.755064 0.000000 39 H 3.929360 3.045323 2.469621 0.000000 40 H 4.277052 2.510284 3.052652 1.773485 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470172 -0.124950 -0.049306 2 6 0 -0.871879 0.505352 -0.549696 3 8 0 -0.867438 0.911650 -1.772336 4 6 0 -2.040226 -0.467770 -0.200997 5 6 0 -2.758481 -1.043416 -1.247854 6 6 0 -3.797418 -1.938497 -1.002901 7 6 0 -4.140308 -2.273429 0.304857 8 6 0 -3.434804 -1.699345 1.360886 9 6 0 -2.395640 -0.807264 1.107045 10 1 0 -1.864628 -0.343325 1.929832 11 1 0 -3.701496 -1.943032 2.385322 12 1 0 -4.951234 -2.968047 0.500565 13 1 0 -4.345006 -2.374710 -1.833567 14 1 0 -2.476395 -0.746523 -2.251780 15 8 0 -1.038356 1.667069 0.509856 16 6 0 -1.949206 2.649046 0.098444 17 6 0 -1.651099 3.956047 0.825077 18 1 0 -1.708967 3.824683 1.910153 19 1 0 -0.643688 4.305438 0.582442 20 1 0 -2.367145 4.734651 0.535782 21 1 0 -1.871044 2.783913 -0.987402 22 1 0 -2.989822 2.342452 0.315817 23 6 0 1.654273 0.761239 -0.412603 24 6 0 3.040261 0.183605 -0.158630 25 6 0 4.147877 1.181964 -0.479076 26 1 0 5.126213 0.714184 -0.349295 27 1 0 4.049744 1.527855 -1.509209 28 1 0 4.078392 2.042908 0.188287 29 8 0 3.228787 -0.230627 1.214195 30 6 0 3.184014 -1.648135 1.262709 31 6 0 3.712318 -2.043543 -0.109033 32 8 0 3.226635 -1.010952 -0.948137 33 1 0 3.322477 -2.997254 -0.471234 34 1 0 4.811585 -2.077115 -0.117975 35 1 0 2.159427 -2.004461 1.413821 36 1 0 3.814628 -1.985805 2.088315 37 1 0 1.569684 1.009361 -1.474407 38 1 0 1.576787 1.702171 0.138111 39 1 0 0.429390 -0.294425 1.030362 40 1 0 0.564957 -1.095463 -0.546093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164903 0.2233815 0.1822848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.2550060475 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.22D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.11D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000528 0.000245 -0.000455 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424118709 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025340 0.000017420 -0.000131707 2 6 0.000099301 -0.000020848 0.000188915 3 8 -0.000137870 -0.000001997 -0.000060235 4 6 0.000036523 0.000039474 0.000004876 5 6 0.000012648 -0.000056876 -0.000028632 6 6 -0.000048398 0.000035174 -0.000005912 7 6 0.000047506 0.000026648 0.000038631 8 6 0.000014362 -0.000072590 -0.000045087 9 6 -0.000069770 0.000054268 0.000015014 10 1 0.000008732 -0.000008341 -0.000006217 11 1 -0.000001444 0.000008010 0.000001986 12 1 -0.000001502 -0.000000310 -0.000004462 13 1 -0.000002351 -0.000005184 0.000009395 14 1 0.000003464 0.000007451 -0.000005323 15 8 0.000071493 -0.000057381 0.000087077 16 6 -0.000027505 0.000036386 -0.000154966 17 6 -0.000012833 -0.000000309 0.000008973 18 1 0.000001663 0.000006739 0.000000211 19 1 -0.000003050 -0.000003467 -0.000001872 20 1 0.000003145 -0.000002068 -0.000002274 21 1 0.000008453 -0.000001399 0.000027267 22 1 0.000014815 -0.000002391 0.000032324 23 6 -0.000016026 0.000012382 0.000039204 24 6 0.000013834 0.000010375 -0.000005608 25 6 -0.000005151 -0.000003060 -0.000001403 26 1 -0.000000242 0.000000067 -0.000000087 27 1 0.000000501 0.000001693 0.000001574 28 1 0.000002495 -0.000001210 -0.000001255 29 8 -0.000010407 -0.000008382 -0.000005774 30 6 0.000000348 0.000010320 -0.000002009 31 6 -0.000004292 -0.000000264 0.000001612 32 8 -0.000000586 -0.000005822 0.000004643 33 1 0.000001422 -0.000000595 -0.000000186 34 1 0.000000265 -0.000001128 -0.000000593 35 1 0.000002010 -0.000001563 0.000000665 36 1 0.000000956 -0.000001392 0.000000043 37 1 0.000002906 -0.000006238 -0.000005651 38 1 0.000003865 -0.000007705 -0.000003650 39 1 0.000013358 -0.000003245 0.000008946 40 1 0.000002704 0.000007359 0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188915 RMS 0.000037183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149676 RMS 0.000017857 Search for a local minimum. Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -1.06D-06 DEPred=-6.87D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 2.0182D+00 6.3560D-02 Trust test= 1.55D+00 RLast= 2.12D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00208 0.00274 0.00314 0.00391 0.00433 Eigenvalues --- 0.00463 0.00484 0.00874 0.00952 0.01178 Eigenvalues --- 0.01393 0.02080 0.02148 0.02158 0.02172 Eigenvalues --- 0.02181 0.02198 0.02220 0.02280 0.03224 Eigenvalues --- 0.03375 0.03701 0.04740 0.04852 0.04953 Eigenvalues --- 0.05048 0.05082 0.05196 0.05546 0.05610 Eigenvalues --- 0.05708 0.05726 0.05765 0.06076 0.06111 Eigenvalues --- 0.07899 0.07951 0.09031 0.09112 0.10377 Eigenvalues --- 0.10591 0.10906 0.10976 0.11088 0.11233 Eigenvalues --- 0.11808 0.12000 0.12131 0.12755 0.13886 Eigenvalues --- 0.14757 0.15290 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16042 Eigenvalues --- 0.16106 0.16287 0.18966 0.19394 0.19656 Eigenvalues --- 0.21779 0.22003 0.22014 0.22080 0.22166 Eigenvalues --- 0.22222 0.23328 0.25560 0.28023 0.28301 Eigenvalues --- 0.28384 0.29526 0.29874 0.30079 0.30113 Eigenvalues --- 0.31561 0.32868 0.33331 0.33709 0.34012 Eigenvalues --- 0.34142 0.34298 0.34418 0.34452 0.34467 Eigenvalues --- 0.34529 0.34535 0.34562 0.34589 0.34649 Eigenvalues --- 0.34692 0.34753 0.35268 0.35272 0.35360 Eigenvalues --- 0.35635 0.35650 0.35759 0.37411 0.41037 Eigenvalues --- 0.42132 0.42181 0.42437 0.46113 0.46259 Eigenvalues --- 0.47026 0.47351 0.50610 0.76201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.28097929D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57249 -0.38485 -0.29558 -0.03185 0.12778 RFO-DIIS coefs: 0.01201 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00302116 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95715 0.00010 -0.00013 0.00036 0.00024 2.95738 R2 2.87798 -0.00001 0.00002 -0.00004 -0.00002 2.87796 R3 2.06670 -0.00002 0.00005 -0.00005 -0.00001 2.06669 R4 2.06809 0.00001 0.00002 -0.00000 0.00001 2.06810 R5 2.43470 -0.00015 0.00011 -0.00016 -0.00005 2.43465 R6 2.94797 0.00001 0.00006 -0.00000 0.00006 2.94802 R7 2.98789 -0.00001 -0.00033 0.00002 -0.00031 2.98758 R8 2.63423 -0.00003 0.00002 -0.00005 -0.00003 2.63420 R9 2.64058 0.00003 -0.00004 0.00006 0.00002 2.64061 R10 2.63246 0.00004 -0.00004 0.00007 0.00002 2.63249 R11 2.04892 0.00000 0.00000 0.00000 0.00001 2.04893 R12 2.63207 -0.00003 0.00005 -0.00007 -0.00002 2.63206 R13 2.05289 0.00000 -0.00000 0.00000 -0.00000 2.05289 R14 2.63378 0.00004 -0.00007 0.00009 0.00002 2.63381 R15 2.05137 -0.00000 0.00001 -0.00001 0.00000 2.05137 R16 2.63216 -0.00005 0.00006 -0.00010 -0.00004 2.63212 R17 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R18 2.04771 0.00001 -0.00002 0.00002 0.00001 2.04772 R19 2.64777 -0.00010 0.00011 -0.00019 -0.00008 2.64768 R20 2.88152 0.00000 -0.00009 0.00001 -0.00007 2.88144 R21 2.07299 0.00002 -0.00003 0.00004 0.00000 2.07299 R22 2.09080 0.00001 -0.00007 0.00006 -0.00001 2.09079 R23 2.06836 -0.00000 -0.00002 -0.00000 -0.00002 2.06834 R24 2.06648 0.00000 0.00001 0.00000 0.00002 2.06650 R25 2.07237 -0.00000 -0.00001 -0.00000 -0.00002 2.07235 R26 2.87780 0.00001 -0.00004 0.00005 0.00000 2.87780 R27 2.06677 -0.00000 0.00003 -0.00001 0.00001 2.06678 R28 2.06546 0.00001 0.00000 0.00001 0.00001 2.06548 R29 2.88220 0.00000 -0.00000 0.00001 0.00000 2.88220 R30 2.73311 0.00001 -0.00006 0.00004 -0.00003 2.73308 R31 2.72869 -0.00001 0.00004 -0.00003 0.00001 2.72871 R32 2.06387 0.00000 -0.00000 0.00000 -0.00000 2.06387 R33 2.06183 0.00000 -0.00001 0.00001 -0.00000 2.06183 R34 2.06268 -0.00000 0.00000 -0.00000 0.00000 2.06269 R35 2.68160 0.00001 -0.00000 0.00001 0.00001 2.68161 R36 2.87656 -0.00000 0.00002 -0.00001 0.00001 2.87658 R37 2.06973 -0.00000 -0.00001 -0.00000 -0.00001 2.06972 R38 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R39 2.67663 0.00000 -0.00001 -0.00000 -0.00001 2.67663 R40 2.06381 -0.00000 0.00001 -0.00000 0.00000 2.06381 R41 2.07835 0.00000 -0.00000 0.00000 -0.00000 2.07835 A1 1.93493 -0.00002 0.00011 -0.00016 -0.00005 1.93489 A2 1.92422 0.00001 0.00016 -0.00010 0.00006 1.92428 A3 1.86118 0.00001 -0.00019 0.00014 -0.00005 1.86113 A4 1.93335 0.00000 0.00010 -0.00008 0.00003 1.93337 A5 1.91814 0.00001 -0.00006 0.00008 0.00002 1.91816 A6 1.89014 -0.00000 -0.00014 0.00013 -0.00001 1.89013 A7 2.01254 0.00002 -0.00015 0.00010 -0.00005 2.01248 A8 1.89608 -0.00003 -0.00029 0.00007 -0.00022 1.89586 A9 1.74361 -0.00002 0.00022 -0.00015 0.00006 1.74368 A10 1.99480 0.00001 0.00002 0.00004 0.00005 1.99486 A11 1.98732 -0.00002 0.00005 -0.00002 0.00002 1.98735 A12 1.80255 0.00004 0.00021 -0.00007 0.00014 1.80269 A13 2.06648 -0.00001 -0.00007 0.00002 -0.00005 2.06643 A14 2.15471 0.00000 -0.00002 0.00001 -0.00000 2.15470 A15 2.06191 0.00000 0.00008 -0.00003 0.00005 2.06196 A16 2.11480 -0.00000 -0.00004 0.00000 -0.00004 2.11476 A17 2.03558 0.00001 0.00001 -0.00000 0.00001 2.03558 A18 2.13269 -0.00000 0.00003 0.00000 0.00003 2.13272 A19 2.09811 -0.00000 -0.00003 0.00002 -0.00001 2.09810 A20 2.09380 0.00000 0.00006 -0.00003 0.00003 2.09383 A21 2.09127 -0.00000 -0.00003 0.00001 -0.00002 2.09125 A22 2.08031 0.00000 0.00006 -0.00003 0.00003 2.08034 A23 2.10256 0.00000 -0.00005 0.00004 -0.00001 2.10255 A24 2.10030 -0.00000 -0.00001 -0.00001 -0.00002 2.10028 A25 2.09829 0.00000 -0.00002 0.00000 -0.00001 2.09828 A26 2.09195 -0.00001 -0.00001 -0.00003 -0.00003 2.09192 A27 2.09291 0.00001 0.00002 0.00003 0.00005 2.09296 A28 2.11293 0.00000 -0.00006 0.00003 -0.00002 2.11290 A29 2.07387 -0.00001 -0.00020 0.00010 -0.00010 2.07377 A30 2.09605 0.00001 0.00026 -0.00013 0.00013 2.09618 A31 1.96776 0.00006 -0.00022 0.00015 -0.00007 1.96769 A32 1.91103 -0.00002 -0.00036 0.00005 -0.00031 1.91072 A33 1.90762 0.00001 0.00027 0.00008 0.00035 1.90797 A34 1.93856 0.00002 0.00004 0.00013 0.00017 1.93873 A35 1.93092 0.00001 0.00018 0.00005 0.00023 1.93115 A36 1.90474 -0.00001 0.00019 -0.00015 0.00004 1.90478 A37 1.87084 -0.00002 -0.00032 -0.00015 -0.00047 1.87037 A38 1.93822 -0.00001 0.00008 -0.00010 -0.00002 1.93819 A39 1.92648 0.00001 -0.00001 0.00005 0.00004 1.92652 A40 1.93392 0.00000 -0.00004 0.00005 0.00001 1.93393 A41 1.88285 0.00000 -0.00003 -0.00001 -0.00004 1.88281 A42 1.88832 0.00000 0.00002 0.00002 0.00003 1.88835 A43 1.89245 -0.00000 -0.00001 -0.00001 -0.00003 1.89243 A44 2.03434 -0.00000 0.00007 -0.00003 0.00004 2.03438 A45 1.87913 0.00001 -0.00015 0.00012 -0.00003 1.87910 A46 1.90246 0.00000 0.00001 0.00002 0.00003 1.90249 A47 1.89479 -0.00000 0.00007 -0.00007 -0.00000 1.89479 A48 1.88286 -0.00000 -0.00000 -0.00004 -0.00004 1.88282 A49 1.86333 -0.00000 0.00000 -0.00001 -0.00001 1.86332 A50 1.95801 0.00000 -0.00001 -0.00000 -0.00001 1.95801 A51 1.96662 0.00000 -0.00002 0.00002 0.00000 1.96663 A52 1.91779 -0.00000 0.00006 -0.00004 0.00002 1.91781 A53 1.86737 -0.00000 0.00002 -0.00001 0.00001 1.86738 A54 1.91018 -0.00000 -0.00006 0.00002 -0.00004 1.91014 A55 1.83923 0.00000 0.00000 0.00001 0.00002 1.83925 A56 1.92325 -0.00000 -0.00002 0.00000 -0.00002 1.92323 A57 1.91831 -0.00000 -0.00000 -0.00002 -0.00003 1.91829 A58 1.91943 0.00001 0.00000 0.00003 0.00003 1.91946 A59 1.90556 0.00000 0.00001 -0.00001 0.00001 1.90556 A60 1.89885 -0.00000 0.00001 -0.00000 0.00001 1.89886 A61 1.89809 -0.00000 -0.00000 0.00000 -0.00000 1.89809 A62 1.89066 -0.00001 0.00001 -0.00003 -0.00002 1.89064 A63 1.79027 0.00000 0.00001 -0.00000 0.00001 1.79029 A64 1.93823 -0.00000 0.00001 -0.00001 0.00000 1.93823 A65 1.89273 -0.00000 -0.00001 -0.00001 -0.00002 1.89271 A66 1.94388 -0.00000 0.00002 -0.00000 0.00001 1.94390 A67 1.98277 0.00000 -0.00002 0.00001 -0.00001 1.98276 A68 1.91261 0.00000 -0.00001 0.00002 0.00001 1.91261 A69 1.79823 0.00000 0.00006 -0.00001 0.00004 1.79828 A70 1.98430 0.00000 -0.00006 0.00002 -0.00003 1.98426 A71 1.94137 -0.00000 0.00002 -0.00001 0.00001 1.94138 A72 1.89415 -0.00000 0.00002 -0.00001 0.00001 1.89416 A73 1.93924 -0.00000 -0.00003 0.00000 -0.00002 1.93922 A74 1.90438 0.00000 -0.00001 0.00000 -0.00001 1.90437 A75 1.90017 0.00000 0.00005 -0.00002 0.00003 1.90020 D1 0.83844 -0.00000 0.00047 0.00007 0.00054 0.83898 D2 3.10345 -0.00001 0.00011 0.00027 0.00037 3.10382 D3 -1.29907 0.00002 0.00034 0.00015 0.00049 -1.29858 D4 2.98582 -0.00001 0.00078 -0.00021 0.00058 2.98639 D5 -1.03236 -0.00001 0.00042 -0.00001 0.00041 -1.03195 D6 0.84830 0.00002 0.00066 -0.00012 0.00053 0.84884 D7 -1.24915 -0.00001 0.00059 -0.00002 0.00056 -1.24858 D8 1.01586 -0.00001 0.00023 0.00017 0.00040 1.01626 D9 2.89652 0.00002 0.00046 0.00006 0.00052 2.89704 D10 -2.99952 -0.00000 0.00023 -0.00010 0.00013 -2.99939 D11 -0.86690 -0.00000 0.00025 -0.00011 0.00013 -0.86677 D12 1.14814 0.00000 0.00018 -0.00005 0.00012 1.14827 D13 1.14157 0.00000 -0.00012 0.00019 0.00007 1.14164 D14 -3.00900 0.00000 -0.00010 0.00018 0.00008 -3.00892 D15 -0.99395 0.00001 -0.00017 0.00024 0.00007 -0.99389 D16 -0.94639 -0.00000 0.00003 0.00002 0.00006 -0.94634 D17 1.18623 -0.00000 0.00005 0.00001 0.00006 1.18629 D18 -3.08191 -0.00000 -0.00002 0.00007 0.00005 -3.08186 D19 -2.02233 -0.00001 0.00054 -0.00025 0.00029 -2.02204 D20 1.10476 -0.00001 0.00009 0.00005 0.00014 1.10490 D21 0.25242 -0.00000 0.00009 -0.00002 0.00007 0.25250 D22 -2.90367 -0.00001 -0.00036 0.00028 -0.00008 -2.90375 D23 2.42076 0.00001 0.00031 -0.00007 0.00024 2.42100 D24 -0.73533 0.00001 -0.00014 0.00022 0.00008 -0.73525 D25 2.83898 -0.00001 -0.00013 -0.00030 -0.00043 2.83855 D26 0.68369 -0.00001 -0.00011 -0.00030 -0.00041 0.68327 D27 -1.48954 -0.00004 -0.00031 -0.00029 -0.00059 -1.49013 D28 3.12161 0.00000 -0.00059 0.00035 -0.00024 3.12138 D29 -0.03615 0.00000 -0.00078 0.00060 -0.00018 -0.03633 D30 -0.00626 0.00000 -0.00016 0.00007 -0.00009 -0.00635 D31 3.11916 0.00000 -0.00035 0.00032 -0.00003 3.11913 D32 -3.12309 0.00000 0.00050 -0.00028 0.00022 -3.12287 D33 0.04650 -0.00000 0.00054 -0.00035 0.00019 0.04669 D34 0.00404 -0.00000 0.00005 0.00001 0.00006 0.00410 D35 -3.10956 -0.00000 0.00009 -0.00005 0.00004 -3.10952 D36 0.00254 -0.00000 0.00013 -0.00008 0.00005 0.00259 D37 3.14038 -0.00000 0.00027 -0.00024 0.00003 3.14041 D38 -3.12198 -0.00000 0.00033 -0.00034 -0.00001 -3.12199 D39 0.01587 -0.00001 0.00046 -0.00050 -0.00003 0.01583 D40 0.00353 -0.00000 0.00001 0.00000 0.00002 0.00354 D41 3.13821 0.00000 0.00007 -0.00001 0.00006 3.13827 D42 -3.13433 0.00000 -0.00012 0.00016 0.00004 -3.13428 D43 0.00035 0.00000 -0.00006 0.00015 0.00009 0.00044 D44 -0.00571 0.00000 -0.00012 0.00008 -0.00005 -0.00576 D45 3.12788 0.00000 -0.00021 0.00017 -0.00004 3.12784 D46 -3.14040 -0.00000 -0.00018 0.00009 -0.00009 -3.14049 D47 -0.00681 0.00000 -0.00027 0.00019 -0.00008 -0.00689 D48 0.00191 -0.00000 0.00009 -0.00008 0.00001 0.00192 D49 3.11516 0.00000 0.00004 -0.00001 0.00003 3.11519 D50 -3.13167 -0.00000 0.00018 -0.00018 -0.00000 -3.13168 D51 -0.01842 -0.00000 0.00013 -0.00011 0.00002 -0.01841 D52 -2.73797 -0.00003 -0.00681 -0.00022 -0.00703 -2.74500 D53 -0.62029 -0.00002 -0.00664 -0.00008 -0.00672 -0.62701 D54 1.44038 -0.00002 -0.00683 -0.00014 -0.00698 1.43341 D55 -1.01964 -0.00000 -0.00055 -0.00022 -0.00077 -1.02041 D56 1.06775 -0.00000 -0.00055 -0.00026 -0.00081 1.06694 D57 -3.11881 -0.00000 -0.00060 -0.00021 -0.00081 -3.11962 D58 -3.12320 -0.00001 -0.00077 -0.00038 -0.00115 -3.12435 D59 -1.03581 -0.00001 -0.00077 -0.00042 -0.00119 -1.03700 D60 1.06082 -0.00001 -0.00082 -0.00037 -0.00118 1.05963 D61 1.10564 0.00001 -0.00061 -0.00013 -0.00074 1.10491 D62 -3.09015 0.00001 -0.00060 -0.00017 -0.00078 -3.09093 D63 -0.99352 0.00001 -0.00065 -0.00012 -0.00077 -0.99430 D64 -3.08240 0.00000 -0.00026 0.00018 -0.00008 -3.08248 D65 -0.97354 0.00000 -0.00025 0.00018 -0.00007 -0.97361 D66 1.07163 0.00000 -0.00022 0.00019 -0.00003 1.07160 D67 1.07638 -0.00000 -0.00016 0.00010 -0.00007 1.07631 D68 -3.09795 -0.00000 -0.00015 0.00010 -0.00006 -3.09800 D69 -1.05277 -0.00000 -0.00012 0.00010 -0.00002 -1.05279 D70 -0.93668 0.00000 -0.00020 0.00016 -0.00004 -0.93672 D71 1.17218 0.00000 -0.00019 0.00016 -0.00002 1.17215 D72 -3.06583 0.00000 -0.00016 0.00017 0.00001 -3.06582 D73 -3.07636 0.00000 -0.00025 0.00009 -0.00015 -3.07652 D74 -0.97555 0.00000 -0.00025 0.00007 -0.00018 -0.97572 D75 1.11362 0.00000 -0.00025 0.00008 -0.00017 1.11344 D76 1.04161 0.00000 -0.00024 0.00008 -0.00016 1.04145 D77 -3.14076 -0.00000 -0.00024 0.00005 -0.00018 -3.14095 D78 -1.05160 -0.00000 -0.00024 0.00006 -0.00018 -1.05178 D79 -0.94288 -0.00000 -0.00022 0.00005 -0.00016 -0.94304 D80 1.15793 -0.00000 -0.00022 0.00003 -0.00019 1.15775 D81 -3.03609 -0.00000 -0.00022 0.00004 -0.00018 -3.03627 D82 1.84200 -0.00000 -0.00027 0.00002 -0.00025 1.84176 D83 -2.28125 0.00000 -0.00027 0.00003 -0.00024 -2.28150 D84 -0.24918 0.00000 -0.00033 0.00005 -0.00028 -0.24946 D85 -2.27690 -0.00000 0.00047 -0.00011 0.00036 -2.27654 D86 1.84892 0.00000 0.00048 -0.00009 0.00038 1.84930 D87 -0.15373 0.00000 0.00048 -0.00010 0.00038 -0.15334 D88 0.51967 -0.00000 0.00007 0.00001 0.00008 0.51975 D89 -1.55866 0.00000 0.00004 0.00002 0.00006 -1.55860 D90 2.62203 -0.00000 0.00005 0.00001 0.00006 2.62209 D91 -0.59634 -0.00000 0.00023 -0.00008 0.00015 -0.59619 D92 -2.64257 -0.00000 0.00020 -0.00007 0.00013 -2.64244 D93 1.48256 -0.00000 0.00024 -0.00008 0.00015 1.48271 D94 1.47802 -0.00000 0.00025 -0.00009 0.00016 1.47819 D95 -0.56821 -0.00000 0.00022 -0.00008 0.00014 -0.56807 D96 -2.72626 -0.00000 0.00026 -0.00009 0.00017 -2.72610 D97 -2.63531 0.00000 0.00023 -0.00007 0.00017 -2.63514 D98 1.60165 0.00000 0.00020 -0.00006 0.00015 1.60180 D99 -0.55641 0.00000 0.00024 -0.00007 0.00017 -0.55624 D100 0.46174 0.00000 -0.00044 0.00011 -0.00033 0.46142 D101 2.57068 0.00000 -0.00046 0.00012 -0.00034 2.57034 D102 -1.61863 0.00000 -0.00048 0.00012 -0.00036 -1.61899 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.020418 0.001800 NO RMS Displacement 0.003022 0.001200 NO Predicted change in Energy=-2.469836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073064 -0.156977 0.024514 2 6 0 0.037823 -0.337862 1.578606 3 8 0 1.189397 -0.436743 2.147797 4 6 0 -0.886798 0.761347 2.187295 5 6 0 -0.318317 1.711402 3.034256 6 6 0 -1.085574 2.732441 3.590487 7 6 0 -2.446854 2.819206 3.308797 8 6 0 -3.029139 1.871241 2.469244 9 6 0 -2.254184 0.855118 1.915183 10 1 0 -2.713489 0.104883 1.282424 11 1 0 -4.092404 1.921140 2.252546 12 1 0 -3.049270 3.611323 3.742437 13 1 0 -0.622622 3.461926 4.249020 14 1 0 0.739554 1.602924 3.245761 15 8 0 -0.840485 -1.648481 1.680005 16 6 0 -0.730566 -2.279033 2.926354 17 6 0 -1.106381 -3.750177 2.786725 18 1 0 -2.124932 -3.860906 2.401671 19 1 0 -0.428122 -4.252167 2.091159 20 1 0 -1.049266 -4.260479 3.755720 21 1 0 0.297100 -2.175736 3.295947 22 1 0 -1.395210 -1.804156 3.672584 23 6 0 1.006172 -1.174213 -0.618847 24 6 0 1.288173 -0.995327 -2.104648 25 6 0 2.164606 -2.111715 -2.663007 26 1 0 2.400610 -1.917110 -3.711449 27 1 0 3.092514 -2.176112 -2.092672 28 1 0 1.641847 -3.067259 -2.591682 29 8 0 0.081693 -0.966376 -2.901711 30 6 0 -0.156044 0.373895 -3.302773 31 6 0 1.250245 0.951639 -3.378356 32 8 0 1.928753 0.278461 -2.333045 33 1 0 1.294327 2.025698 -3.185513 34 1 0 1.715447 0.741288 -4.352488 35 1 0 -0.766031 0.903559 -2.563215 36 1 0 -0.675503 0.360151 -4.263653 37 1 0 1.956107 -1.141891 -0.077795 38 1 0 0.594700 -2.176348 -0.473688 39 1 0 -0.935870 -0.240025 -0.389271 40 1 0 0.439629 0.856694 -0.164679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564981 0.000000 3 O 2.415120 1.288363 0.000000 4 C 2.538164 1.560027 2.397407 0.000000 5 C 3.564066 2.538747 2.770115 1.393958 0.000000 6 C 4.733639 3.838808 4.159395 2.427688 1.393053 7 C 5.098448 4.374273 5.017116 2.815374 2.415217 8 C 4.440049 3.883249 4.819353 2.429194 2.773687 9 C 3.164655 2.605720 3.685276 1.397348 2.394395 10 H 3.068515 2.802403 4.034197 2.141621 3.374414 11 H 5.160796 4.755634 5.785153 3.409588 3.859895 12 H 6.145893 5.459704 6.074208 3.900912 3.401371 13 H 5.605969 4.691022 4.785203 3.407877 2.152345 14 H 3.730670 2.653014 2.359687 2.115094 1.084247 15 O 2.408279 1.580958 2.409888 2.463080 3.659983 16 C 3.683697 2.484953 2.772443 3.132815 4.013125 17 C 4.683160 3.796399 4.081381 4.556466 5.523691 18 H 4.919467 4.215066 4.772223 4.790006 5.891913 19 H 4.614412 3.975123 4.144519 5.035370 6.038680 20 H 5.658644 4.616114 4.713596 5.263563 6.059551 21 H 3.850695 2.528688 2.266834 3.355171 3.944244 22 H 4.263502 2.930588 3.297724 3.007719 3.731797 23 C 1.522949 2.542830 2.869104 3.899251 4.840063 24 C 2.590879 3.944870 4.290113 5.122224 6.026237 25 C 3.926616 5.065673 5.186559 6.410224 7.296570 26 H 4.740565 6.005120 6.163545 7.264734 8.127927 27 H 4.204339 5.117478 4.962745 6.540772 7.282302 28 H 4.216077 5.235819 5.439392 6.625020 7.637344 29 O 3.036115 4.524400 5.196639 5.460859 6.524278 30 C 3.377151 4.936804 5.672394 5.552023 6.478672 31 C 3.767533 5.263483 5.698217 5.964866 6.645240 32 O 3.031710 4.388221 4.597402 5.347333 5.992542 33 H 4.069376 5.464618 5.875272 5.934892 6.433111 34 H 4.760509 6.257544 6.627080 7.038525 7.722778 35 H 2.919787 4.397953 5.273874 4.754172 5.673160 36 H 4.383623 5.926892 6.724551 6.466865 7.430541 37 H 2.127529 2.658936 2.457303 4.103055 4.795743 38 H 2.144334 2.811059 3.201886 4.231515 5.315437 39 H 1.093646 2.197769 3.315444 2.764751 3.988731 40 H 1.094391 2.151152 2.753666 2.701903 3.396792 6 7 8 9 10 6 C 0.000000 7 C 1.392825 0.000000 8 C 2.403392 1.393751 0.000000 9 C 2.774281 2.415973 1.392856 0.000000 10 H 3.857632 3.397769 2.151325 1.083604 0.000000 11 H 3.389590 2.151748 1.086269 2.151574 2.478171 12 H 2.156763 1.085540 2.156225 3.401130 4.296456 13 H 1.086342 2.150566 3.389573 3.860601 4.943901 14 H 2.173876 3.411234 3.857203 3.360375 4.245271 15 O 4.785655 5.019325 4.219188 2.884764 2.596247 16 C 5.067739 5.392955 4.766253 3.628606 3.509636 17 C 6.532289 6.725044 5.949633 4.825534 4.439279 18 H 6.779806 6.749105 5.803419 4.742811 4.162523 19 H 7.173910 7.454009 6.663660 5.426770 4.986065 20 H 6.994966 7.230141 6.570610 5.568549 5.286134 21 H 5.107713 5.699026 5.303331 4.195429 4.280086 22 H 4.547892 4.755395 4.198368 3.301217 3.330939 23 C 6.111943 6.580060 5.924089 4.601023 4.368844 24 C 7.208710 7.603058 6.912083 5.668463 5.356867 25 C 8.551941 9.013434 8.317387 7.020514 6.653987 26 H 9.332206 9.757789 9.057303 7.810975 7.428407 27 H 8.593521 9.209434 8.640994 7.337467 7.092523 28 H 8.904749 9.283513 8.474660 7.132736 6.636274 29 O 7.562566 7.700299 6.824698 5.654788 5.144670 30 C 7.344644 7.412167 6.619131 5.644539 5.257083 31 C 7.562544 7.866026 7.304329 6.349164 6.176654 32 O 7.084942 7.578370 7.083757 5.989735 5.886608 33 H 7.216480 7.536720 7.119866 6.322917 6.301951 34 H 8.654551 8.963135 8.385936 7.419880 7.195326 35 H 6.427672 6.401203 5.602117 4.719427 4.383996 36 H 8.214831 8.156387 7.290741 6.396502 5.914180 37 H 6.141544 6.822417 6.357598 5.068190 5.020934 38 H 6.590679 6.965185 6.178676 4.797147 4.385437 39 H 4.969551 5.031668 4.124358 2.871898 2.464439 40 H 4.466088 4.924254 4.472048 3.403301 3.549857 11 12 13 14 15 11 H 0.000000 12 H 2.482865 0.000000 13 H 4.289442 2.483459 0.000000 14 H 4.943233 4.316890 2.513551 0.000000 15 O 4.862610 6.066127 5.723947 3.939512 0.000000 16 C 5.421940 6.382686 5.892344 4.163276 1.401094 17 C 6.431603 7.673322 7.374738 5.681010 2.390116 18 H 6.109439 7.647631 7.700227 6.226653 2.658087 19 H 7.180719 8.451722 8.012580 6.081009 2.668009 20 H 7.052137 8.121912 7.749898 6.151376 3.342860 21 H 6.094326 6.699820 5.791154 3.804807 2.045327 22 H 4.813439 5.662879 5.353577 4.043215 2.074205 23 C 6.619787 7.639946 6.916856 4.766422 2.986603 24 C 7.512758 8.615280 7.992956 5.973171 4.391059 25 C 8.920580 10.048252 9.306462 7.123402 5.301595 26 H 9.615645 10.762210 10.071892 7.971983 6.296399 27 H 9.342989 10.259845 9.263194 6.951000 5.475397 28 H 9.012896 10.331074 9.723851 7.529972 5.140254 29 O 7.233754 8.654650 8.440313 6.695185 4.723114 30 C 6.982153 8.275668 8.172099 6.722790 5.420935 31 C 7.822460 8.733008 8.245364 6.675620 6.059604 32 O 7.744699 8.532300 7.743871 5.855892 5.242743 33 H 7.655082 8.329317 7.810872 6.468987 6.459898 34 H 8.874100 9.821784 9.319570 7.708967 6.973863 35 H 5.940689 7.232317 7.278211 6.041531 4.952108 36 H 7.521486 8.961159 9.060321 7.741975 6.276058 37 H 7.169180 7.889298 6.823951 4.478843 3.341770 38 H 6.796374 8.034386 7.454930 5.304543 2.641362 39 H 4.649036 6.030784 5.942753 4.406469 2.504946 40 H 5.245507 5.918273 5.234152 3.503986 3.364143 16 17 18 19 20 16 C 0.000000 17 C 1.524794 0.000000 18 H 2.172986 1.094519 0.000000 19 H 2.163858 1.093546 1.768803 0.000000 20 H 2.171530 1.096641 1.774870 1.776697 0.000000 21 H 1.096980 2.169777 3.083142 2.507794 2.523935 22 H 1.106399 2.157583 2.525457 3.070655 2.481957 23 C 4.099432 4.764073 5.113283 4.344552 5.734693 24 C 5.570834 6.103165 6.337802 5.581888 7.104136 25 C 6.296902 6.563802 6.863728 5.822874 7.493077 26 H 7.348175 7.608245 7.850421 6.864727 8.552873 27 H 6.310084 6.626984 7.089386 5.848874 7.463418 28 H 6.057917 6.078355 6.304924 5.255262 6.996811 29 O 6.029028 6.443553 6.432213 5.998757 7.513426 30 C 6.794860 7.415733 7.372295 7.111187 8.491029 31 C 7.355965 8.103640 8.243854 7.733829 9.129565 32 O 6.424487 7.187072 7.482263 6.756851 8.157428 33 H 7.745051 8.648223 8.806819 8.379838 9.653453 34 H 8.251476 8.894062 9.030358 8.429121 9.919896 35 H 6.345512 7.098941 7.014046 6.954056 8.165565 36 H 7.659278 8.172410 8.021516 7.856100 9.262843 37 H 4.187627 4.938367 5.495059 4.479144 5.783917 38 H 3.650638 4.000113 4.301374 3.454509 4.993407 39 H 3.897830 4.736791 4.723770 4.744220 5.775626 40 H 4.555944 5.685437 5.951376 5.651749 6.616026 21 22 23 24 25 21 H 0.000000 22 H 1.773087 0.000000 23 C 4.102614 4.957807 0.000000 24 C 5.616228 6.421150 1.522869 0.000000 25 C 6.245062 7.273692 2.529717 1.525195 0.000000 26 H 7.320877 8.303310 3.472828 2.160788 1.092154 27 H 6.070548 7.315476 2.743863 2.156396 1.091074 28 H 6.104697 7.075321 2.807095 2.157588 1.091526 29 O 6.318220 6.790028 2.471705 1.446285 2.388997 30 C 7.088656 7.411818 3.309205 2.322936 3.460198 31 C 7.432044 8.019264 3.491949 2.326897 3.275961 32 O 6.353811 7.173116 2.428969 1.443969 2.424344 33 H 7.788185 8.302703 4.112206 3.208567 4.260116 34 H 8.307785 8.975369 4.255854 2.872487 3.346000 35 H 6.703885 6.827356 3.352373 2.834750 4.206004 36 H 8.032697 8.257486 4.297315 3.217864 4.091260 37 H 3.899137 5.072994 1.093691 2.139101 2.768998 38 H 3.781363 4.614091 1.093002 2.129729 2.694791 39 H 4.341430 4.376776 2.167242 2.908499 4.276219 40 H 4.603463 5.017105 2.156809 2.813093 4.246014 26 27 28 29 30 26 H 0.000000 27 H 1.779397 0.000000 28 H 1.775512 1.774145 0.000000 29 O 2.633808 3.344107 2.635130 0.000000 30 C 3.457195 4.303488 3.947101 1.419048 0.000000 31 C 3.108700 3.850944 4.113849 2.295972 1.522219 32 O 2.634991 2.727096 3.367945 2.298833 2.301273 33 H 4.128705 4.699254 5.139224 3.240916 2.201313 34 H 2.819124 3.938821 4.196533 2.773089 2.177007 35 H 4.393430 4.959250 4.643930 2.080835 1.095250 36 H 3.866952 5.034257 4.462369 2.046438 1.092391 37 H 3.741923 2.533922 3.182048 3.393927 4.142375 38 H 3.716398 2.976606 2.525102 2.760888 3.882148 39 H 4.998157 4.783083 4.414577 2.806310 3.077908 40 H 4.911111 4.466863 4.767922 3.308028 3.230411 31 32 33 34 35 31 C 0.000000 32 O 1.416410 0.000000 33 H 1.092123 2.045002 0.000000 34 H 1.099816 2.082753 1.785744 0.000000 35 H 2.175346 2.775893 2.427246 3.063586 0.000000 36 H 2.200481 3.242849 2.795830 2.422767 1.787450 37 H 3.971752 2.665390 4.486590 4.677316 4.215592 38 H 4.318697 3.356038 5.049818 4.981342 3.962769 39 H 3.890217 3.500449 4.233940 4.868218 2.462248 40 H 3.315695 2.693260 3.350002 4.379358 2.684919 36 37 38 39 40 36 H 0.000000 37 H 5.167486 0.000000 38 H 4.734034 1.755068 0.000000 39 H 3.929229 3.045310 2.469639 0.000000 40 H 4.276876 2.510298 3.052683 1.773480 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470403 -0.124769 -0.049575 2 6 0 -0.871720 0.505130 -0.550672 3 8 0 -0.867107 0.910340 -1.773645 4 6 0 -2.039858 -0.468051 -0.201304 5 6 0 -2.757623 -1.044904 -1.247808 6 6 0 -3.796157 -1.940311 -1.002264 7 6 0 -4.139112 -2.274260 0.305720 8 6 0 -3.434125 -1.698880 1.361407 9 6 0 -2.395361 -0.806530 1.106989 10 1 0 -1.864658 -0.341539 1.929386 11 1 0 -3.700951 -1.941812 2.385989 12 1 0 -4.949680 -2.969165 0.501886 13 1 0 -4.343397 -2.377531 -1.832628 14 1 0 -2.475472 -0.748734 -2.251933 15 8 0 -1.038412 1.667627 0.507743 16 6 0 -1.948845 2.649388 0.095043 17 6 0 -1.656790 3.953998 0.828319 18 1 0 -1.720996 3.818469 1.912515 19 1 0 -0.648379 4.305592 0.593095 20 1 0 -2.372061 4.732786 0.537632 21 1 0 -1.865555 2.788469 -0.989892 22 1 0 -2.990096 2.340233 0.305612 23 6 0 1.654396 0.761535 -0.412897 24 6 0 3.040474 0.184309 -0.158481 25 6 0 4.147910 1.182803 -0.479131 26 1 0 5.126326 0.715330 -0.348859 27 1 0 4.049944 1.528127 -1.509469 28 1 0 4.078042 2.044083 0.187761 29 8 0 3.228868 -0.229370 1.214515 30 6 0 3.184079 -1.646862 1.263568 31 6 0 3.712620 -2.042822 -0.107930 32 8 0 3.227292 -1.010482 -0.947542 33 1 0 3.322715 -2.996617 -0.469844 34 1 0 4.811884 -2.076561 -0.116637 35 1 0 2.159471 -2.003125 1.414660 36 1 0 3.814566 -1.984201 2.089406 37 1 0 1.569948 1.009298 -1.474802 38 1 0 1.576637 1.702640 0.137493 39 1 0 0.429364 -0.293874 1.030138 40 1 0 0.565491 -1.095451 -0.545989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164913 0.2233680 0.1822976 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.2521959277 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.22D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.12D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000102 0.000065 -0.000174 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424119144 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021594 0.000016790 -0.000111005 2 6 0.000086049 -0.000021696 0.000144703 3 8 -0.000109775 -0.000007056 -0.000050649 4 6 0.000033421 0.000019246 0.000010251 5 6 0.000006056 -0.000042244 -0.000023303 6 6 -0.000043674 0.000028696 -0.000006041 7 6 0.000040043 0.000026569 0.000034583 8 6 0.000006902 -0.000059871 -0.000036632 9 6 -0.000042489 0.000038926 0.000013954 10 1 -0.000000757 -0.000000997 -0.000005271 11 1 -0.000000372 0.000006307 -0.000000378 12 1 -0.000001897 -0.000001575 -0.000002407 13 1 -0.000000061 -0.000005328 0.000008662 14 1 0.000001971 0.000007774 -0.000006167 15 8 0.000052010 -0.000031185 0.000073829 16 6 -0.000019091 0.000034293 -0.000122050 17 6 -0.000005045 -0.000005398 0.000008812 18 1 0.000000273 0.000005042 -0.000000282 19 1 -0.000002002 -0.000003550 -0.000001101 20 1 0.000002196 -0.000000360 -0.000002624 21 1 0.000006743 0.000003018 0.000017795 22 1 0.000002409 -0.000001498 0.000023534 23 6 -0.000009557 0.000007164 0.000038261 24 6 0.000019104 0.000008040 -0.000004645 25 6 -0.000005463 -0.000002088 -0.000001178 26 1 0.000000692 -0.000000128 -0.000000577 27 1 0.000000665 0.000000761 0.000001002 28 1 0.000001435 0.000000120 -0.000001096 29 8 -0.000008386 -0.000005115 -0.000006501 30 6 0.000000647 0.000007968 -0.000003190 31 6 -0.000003949 0.000001534 -0.000001019 32 8 -0.000005707 -0.000006556 0.000006546 33 1 0.000001793 -0.000000412 -0.000001029 34 1 -0.000000541 -0.000001440 -0.000000962 35 1 0.000001829 -0.000001151 0.000001139 36 1 0.000000277 -0.000000272 0.000000032 37 1 0.000002863 -0.000004960 -0.000007396 38 1 0.000002742 -0.000003719 -0.000001603 39 1 0.000009361 -0.000007249 0.000009184 40 1 0.000000878 0.000001601 0.000004820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144703 RMS 0.000029590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119956 RMS 0.000013599 Search for a local minimum. Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -4.35D-07 DEPred=-2.47D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.25D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00178 0.00282 0.00309 0.00393 0.00433 Eigenvalues --- 0.00463 0.00481 0.00786 0.00951 0.01180 Eigenvalues --- 0.01399 0.02121 0.02148 0.02168 0.02170 Eigenvalues --- 0.02184 0.02198 0.02232 0.02321 0.03205 Eigenvalues --- 0.03359 0.03735 0.04740 0.04850 0.04966 Eigenvalues --- 0.05049 0.05083 0.05198 0.05546 0.05610 Eigenvalues --- 0.05708 0.05725 0.05765 0.05946 0.06110 Eigenvalues --- 0.07900 0.07950 0.09037 0.09114 0.10377 Eigenvalues --- 0.10478 0.10975 0.11030 0.11087 0.11102 Eigenvalues --- 0.11769 0.11998 0.12109 0.12761 0.13915 Eigenvalues --- 0.14767 0.15291 0.15967 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16010 0.16029 Eigenvalues --- 0.16107 0.16297 0.18676 0.19383 0.19664 Eigenvalues --- 0.21703 0.22003 0.22010 0.22090 0.22168 Eigenvalues --- 0.22213 0.23364 0.25530 0.28128 0.28368 Eigenvalues --- 0.28406 0.28837 0.29566 0.29875 0.30108 Eigenvalues --- 0.30300 0.32840 0.33343 0.33709 0.34011 Eigenvalues --- 0.34142 0.34286 0.34419 0.34455 0.34467 Eigenvalues --- 0.34527 0.34535 0.34562 0.34588 0.34629 Eigenvalues --- 0.34649 0.34692 0.35267 0.35271 0.35359 Eigenvalues --- 0.35630 0.35650 0.35745 0.37403 0.41041 Eigenvalues --- 0.42138 0.42181 0.42436 0.45969 0.46262 Eigenvalues --- 0.47019 0.47370 0.48416 0.71833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.29141734D-07. DIIS inversion failure, remove point 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83853 -1.02077 0.10201 0.29762 -0.21738 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00180743 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95738 0.00008 0.00014 0.00023 0.00037 2.95775 R2 2.87796 -0.00001 -0.00001 -0.00002 -0.00003 2.87792 R3 2.06669 -0.00001 -0.00002 -0.00001 -0.00003 2.06666 R4 2.06810 0.00000 0.00001 -0.00001 -0.00000 2.06810 R5 2.43465 -0.00012 -0.00013 -0.00006 -0.00019 2.43446 R6 2.94802 0.00001 -0.00003 0.00007 0.00004 2.94806 R7 2.98758 -0.00002 0.00033 -0.00057 -0.00024 2.98734 R8 2.63420 -0.00002 -0.00002 -0.00005 -0.00007 2.63413 R9 2.64061 0.00003 0.00002 0.00004 0.00006 2.64067 R10 2.63249 0.00003 0.00002 0.00006 0.00008 2.63257 R11 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R12 2.63206 -0.00003 -0.00002 -0.00005 -0.00007 2.63199 R13 2.05289 0.00000 -0.00000 0.00001 0.00000 2.05289 R14 2.63381 0.00004 0.00003 0.00006 0.00009 2.63389 R15 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R16 2.63212 -0.00004 -0.00004 -0.00005 -0.00009 2.63203 R17 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R18 2.04772 0.00000 0.00001 0.00000 0.00001 2.04772 R19 2.64768 -0.00008 -0.00011 -0.00011 -0.00023 2.64746 R20 2.88144 0.00000 -0.00003 0.00001 -0.00002 2.88142 R21 2.07299 0.00001 0.00002 0.00001 0.00004 2.07303 R22 2.09079 0.00001 0.00002 0.00002 0.00004 2.09084 R23 2.06834 -0.00000 -0.00001 0.00000 -0.00001 2.06833 R24 2.06650 0.00000 0.00001 0.00000 0.00001 2.06652 R25 2.07235 -0.00000 -0.00001 -0.00001 -0.00002 2.07233 R26 2.87780 0.00001 0.00001 0.00004 0.00005 2.87785 R27 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 R28 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R29 2.88220 0.00000 0.00000 -0.00001 -0.00000 2.88220 R30 2.73308 0.00001 -0.00001 0.00003 0.00002 2.73310 R31 2.72871 -0.00001 0.00001 -0.00002 -0.00001 2.72869 R32 2.06387 0.00000 -0.00000 0.00000 0.00000 2.06387 R33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 R34 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06268 R35 2.68161 0.00001 0.00000 0.00002 0.00002 2.68163 R36 2.87658 -0.00000 0.00000 -0.00001 -0.00001 2.87657 R37 2.06972 -0.00000 -0.00000 -0.00000 -0.00001 2.06972 R38 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R39 2.67663 0.00000 -0.00001 0.00001 0.00001 2.67663 R40 2.06381 -0.00000 0.00000 -0.00000 0.00000 2.06382 R41 2.07835 0.00000 -0.00000 0.00000 0.00000 2.07835 A1 1.93489 -0.00002 -0.00004 -0.00007 -0.00011 1.93477 A2 1.92428 0.00000 0.00001 -0.00003 -0.00002 1.92426 A3 1.86113 0.00000 0.00000 -0.00007 -0.00006 1.86107 A4 1.93337 0.00000 0.00001 0.00005 0.00006 1.93343 A5 1.91816 0.00001 0.00001 0.00006 0.00007 1.91823 A6 1.89013 0.00000 0.00002 0.00006 0.00007 1.89020 A7 2.01248 0.00001 0.00007 -0.00006 0.00001 2.01249 A8 1.89586 -0.00002 -0.00002 -0.00017 -0.00019 1.89567 A9 1.74368 -0.00001 -0.00008 0.00002 -0.00006 1.74362 A10 1.99486 0.00000 0.00009 0.00002 0.00011 1.99497 A11 1.98735 -0.00001 -0.00001 -0.00003 -0.00005 1.98730 A12 1.80269 0.00002 -0.00009 0.00025 0.00016 1.80285 A13 2.06643 -0.00000 -0.00002 0.00003 0.00000 2.06643 A14 2.15470 0.00001 0.00001 -0.00002 -0.00002 2.15469 A15 2.06196 -0.00000 0.00002 -0.00001 0.00001 2.06197 A16 2.11476 0.00000 -0.00002 0.00001 -0.00001 2.11476 A17 2.03558 0.00000 0.00001 -0.00000 0.00001 2.03559 A18 2.13272 -0.00000 0.00001 -0.00001 -0.00001 2.13272 A19 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09810 A20 2.09383 -0.00000 0.00000 -0.00001 -0.00001 2.09382 A21 2.09125 0.00000 -0.00000 0.00001 0.00001 2.09126 A22 2.08034 -0.00000 0.00001 -0.00001 -0.00000 2.08034 A23 2.10255 0.00001 0.00001 0.00002 0.00003 2.10258 A24 2.10028 -0.00000 -0.00001 -0.00001 -0.00003 2.10025 A25 2.09828 0.00000 -0.00001 0.00001 -0.00000 2.09828 A26 2.09192 -0.00001 -0.00002 -0.00003 -0.00005 2.09187 A27 2.09296 0.00000 0.00002 0.00003 0.00005 2.09301 A28 2.11290 0.00000 -0.00001 0.00001 -0.00000 2.11290 A29 2.07377 -0.00000 -0.00002 -0.00003 -0.00005 2.07372 A30 2.09618 -0.00000 0.00002 0.00003 0.00005 2.09622 A31 1.96769 0.00003 -0.00009 0.00012 0.00003 1.96772 A32 1.91072 -0.00000 -0.00014 -0.00001 -0.00015 1.91057 A33 1.90797 0.00000 0.00023 0.00003 0.00026 1.90823 A34 1.93873 0.00001 0.00012 0.00005 0.00017 1.93889 A35 1.93115 0.00001 0.00010 0.00003 0.00013 1.93127 A36 1.90478 -0.00001 -0.00002 -0.00003 -0.00005 1.90473 A37 1.87037 -0.00001 -0.00029 -0.00007 -0.00036 1.87001 A38 1.93819 -0.00001 -0.00003 -0.00002 -0.00005 1.93814 A39 1.92652 0.00001 0.00003 0.00003 0.00006 1.92659 A40 1.93393 0.00000 0.00002 -0.00002 0.00000 1.93394 A41 1.88281 0.00000 -0.00003 -0.00000 -0.00003 1.88279 A42 1.88835 0.00000 0.00002 0.00001 0.00003 1.88838 A43 1.89243 -0.00000 -0.00002 0.00000 -0.00002 1.89241 A44 2.03438 -0.00000 0.00000 0.00002 0.00003 2.03441 A45 1.87910 0.00001 0.00003 0.00002 0.00005 1.87915 A46 1.90249 0.00000 0.00000 0.00002 0.00002 1.90251 A47 1.89479 -0.00001 -0.00003 -0.00003 -0.00006 1.89473 A48 1.88282 -0.00000 -0.00000 -0.00001 -0.00002 1.88281 A49 1.86332 -0.00000 -0.00001 -0.00002 -0.00003 1.86330 A50 1.95801 -0.00000 -0.00000 0.00000 0.00000 1.95801 A51 1.96663 0.00000 -0.00001 0.00003 0.00002 1.96665 A52 1.91781 -0.00000 -0.00000 0.00001 0.00001 1.91782 A53 1.86738 -0.00000 0.00001 -0.00001 -0.00001 1.86737 A54 1.91014 0.00000 -0.00000 -0.00001 -0.00001 1.91013 A55 1.83925 -0.00000 0.00001 -0.00002 -0.00001 1.83924 A56 1.92323 0.00000 -0.00001 0.00001 -0.00000 1.92323 A57 1.91829 -0.00000 -0.00002 -0.00000 -0.00002 1.91827 A58 1.91946 0.00000 0.00002 -0.00000 0.00002 1.91949 A59 1.90556 0.00000 0.00000 -0.00000 -0.00000 1.90556 A60 1.89886 -0.00000 0.00000 -0.00000 0.00000 1.89886 A61 1.89809 -0.00000 -0.00000 0.00000 -0.00000 1.89808 A62 1.89064 -0.00000 -0.00001 0.00000 -0.00001 1.89063 A63 1.79029 -0.00000 0.00001 -0.00002 -0.00001 1.79028 A64 1.93823 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A65 1.89271 -0.00000 -0.00001 0.00001 -0.00000 1.89271 A66 1.94390 -0.00000 0.00001 -0.00001 0.00000 1.94390 A67 1.98276 0.00000 -0.00001 0.00001 0.00000 1.98276 A68 1.91261 0.00000 0.00000 0.00001 0.00001 1.91262 A69 1.79828 0.00000 0.00001 -0.00001 0.00000 1.79828 A70 1.98426 0.00000 -0.00001 0.00001 -0.00000 1.98426 A71 1.94138 -0.00000 0.00000 -0.00001 -0.00000 1.94137 A72 1.89416 -0.00000 0.00000 0.00001 0.00001 1.89417 A73 1.93922 0.00000 -0.00001 0.00000 -0.00000 1.93921 A74 1.90437 -0.00000 -0.00000 0.00000 -0.00000 1.90437 A75 1.90020 0.00000 0.00001 0.00001 0.00002 1.90021 D1 0.83898 -0.00001 -0.00008 -0.00013 -0.00021 0.83877 D2 3.10382 -0.00000 0.00008 -0.00030 -0.00021 3.10361 D3 -1.29858 0.00001 -0.00005 -0.00007 -0.00012 -1.29870 D4 2.98639 -0.00001 -0.00010 -0.00013 -0.00023 2.98616 D5 -1.03195 -0.00001 0.00007 -0.00030 -0.00023 -1.03218 D6 0.84884 0.00001 -0.00007 -0.00007 -0.00014 0.84870 D7 -1.24858 -0.00001 -0.00007 -0.00012 -0.00019 -1.24878 D8 1.01626 -0.00000 0.00009 -0.00029 -0.00020 1.01607 D9 2.89704 0.00001 -0.00004 -0.00006 -0.00010 2.89695 D10 -2.99939 0.00000 0.00003 0.00007 0.00010 -2.99930 D11 -0.86677 -0.00000 0.00002 0.00006 0.00008 -0.86669 D12 1.14827 0.00000 0.00003 0.00005 0.00008 1.14835 D13 1.14164 0.00001 0.00005 0.00012 0.00016 1.14180 D14 -3.00892 0.00000 0.00004 0.00010 0.00014 -3.00878 D15 -0.99389 0.00001 0.00005 0.00010 0.00015 -0.99374 D16 -0.94634 -0.00000 0.00002 -0.00002 -0.00001 -0.94634 D17 1.18629 -0.00001 0.00001 -0.00003 -0.00003 1.18626 D18 -3.08186 -0.00000 0.00002 -0.00004 -0.00002 -3.08188 D19 -2.02204 -0.00001 -0.00031 0.00015 -0.00016 -2.02220 D20 1.10490 -0.00001 -0.00027 -0.00007 -0.00035 1.10456 D21 0.25250 -0.00000 -0.00016 -0.00006 -0.00022 0.25228 D22 -2.90375 -0.00000 -0.00012 -0.00029 -0.00041 -2.90415 D23 2.42100 0.00000 -0.00018 0.00008 -0.00010 2.42090 D24 -0.73525 0.00000 -0.00014 -0.00014 -0.00028 -0.73553 D25 2.83855 -0.00000 -0.00005 -0.00002 -0.00007 2.83848 D26 0.68327 0.00000 -0.00008 0.00006 -0.00002 0.68325 D27 -1.49013 -0.00001 -0.00013 -0.00012 -0.00025 -1.49038 D28 3.12138 0.00000 -0.00003 -0.00001 -0.00005 3.12133 D29 -0.03633 0.00000 0.00005 -0.00012 -0.00007 -0.03639 D30 -0.00635 0.00000 -0.00007 0.00020 0.00013 -0.00623 D31 3.11913 0.00000 0.00001 0.00009 0.00011 3.11924 D32 -3.12287 -0.00000 0.00003 0.00005 0.00007 -3.12280 D33 0.04669 -0.00000 -0.00001 0.00008 0.00007 0.04675 D34 0.00410 -0.00000 0.00006 -0.00017 -0.00011 0.00399 D35 -3.10952 -0.00000 0.00003 -0.00014 -0.00012 -3.10964 D36 0.00259 -0.00000 0.00003 -0.00006 -0.00004 0.00256 D37 3.14041 -0.00001 -0.00002 -0.00018 -0.00020 3.14021 D38 -3.12199 -0.00000 -0.00006 0.00004 -0.00002 -3.12200 D39 0.01583 -0.00001 -0.00010 -0.00008 -0.00018 0.01565 D40 0.00354 -0.00000 0.00002 -0.00010 -0.00008 0.00347 D41 3.13827 0.00000 0.00001 -0.00001 -0.00000 3.13826 D42 -3.13428 0.00000 0.00006 0.00002 0.00009 -3.13419 D43 0.00044 0.00000 0.00006 0.00010 0.00016 0.00060 D44 -0.00576 0.00000 -0.00003 0.00012 0.00009 -0.00566 D45 3.12784 0.00000 0.00001 0.00010 0.00011 3.12795 D46 -3.14049 0.00000 -0.00002 0.00004 0.00002 -3.14047 D47 -0.00689 0.00000 0.00002 0.00002 0.00004 -0.00685 D48 0.00192 -0.00000 -0.00002 0.00002 0.00000 0.00192 D49 3.11519 0.00000 0.00002 -0.00001 0.00001 3.11520 D50 -3.13168 -0.00000 -0.00006 0.00004 -0.00002 -3.13169 D51 -0.01841 -0.00000 -0.00002 0.00001 -0.00001 -0.01842 D52 -2.74500 -0.00001 -0.00413 -0.00002 -0.00414 -2.74914 D53 -0.62701 -0.00001 -0.00394 0.00003 -0.00392 -0.63092 D54 1.43341 -0.00001 -0.00409 -0.00000 -0.00409 1.42931 D55 -1.02041 -0.00000 -0.00050 -0.00005 -0.00056 -1.02097 D56 1.06694 -0.00000 -0.00054 -0.00004 -0.00058 1.06636 D57 -3.11962 -0.00000 -0.00053 -0.00004 -0.00056 -3.12018 D58 -3.12435 -0.00001 -0.00077 -0.00010 -0.00086 -3.12521 D59 -1.03700 -0.00001 -0.00080 -0.00009 -0.00089 -1.03789 D60 1.05963 -0.00001 -0.00079 -0.00008 -0.00087 1.05876 D61 1.10491 0.00001 -0.00046 -0.00001 -0.00047 1.10443 D62 -3.09093 0.00000 -0.00049 -0.00001 -0.00050 -3.09143 D63 -0.99430 0.00001 -0.00048 0.00000 -0.00048 -0.99478 D64 -3.08248 0.00000 -0.00001 0.00009 0.00009 -3.08239 D65 -0.97361 0.00000 -0.00001 0.00010 0.00009 -0.97352 D66 1.07160 0.00000 0.00000 0.00010 0.00010 1.07170 D67 1.07631 -0.00000 -0.00003 0.00008 0.00005 1.07636 D68 -3.09800 -0.00000 -0.00003 0.00008 0.00006 -3.09795 D69 -1.05279 -0.00000 -0.00002 0.00008 0.00006 -1.05273 D70 -0.93672 0.00000 -0.00001 0.00012 0.00012 -0.93660 D71 1.17215 0.00000 -0.00000 0.00013 0.00012 1.17228 D72 -3.06582 0.00000 0.00000 0.00013 0.00013 -3.06569 D73 -3.07652 0.00000 -0.00005 0.00004 -0.00000 -3.07652 D74 -0.97572 0.00000 -0.00006 0.00004 -0.00002 -0.97575 D75 1.11344 0.00000 -0.00006 0.00004 -0.00002 1.11342 D76 1.04145 -0.00000 -0.00004 0.00002 -0.00003 1.04142 D77 -3.14095 -0.00000 -0.00006 0.00001 -0.00004 -3.14099 D78 -1.05178 -0.00000 -0.00005 0.00001 -0.00004 -1.05182 D79 -0.94304 0.00000 -0.00006 0.00005 -0.00000 -0.94305 D80 1.15775 -0.00000 -0.00007 0.00005 -0.00002 1.15773 D81 -3.03627 0.00000 -0.00007 0.00005 -0.00002 -3.03629 D82 1.84176 0.00000 -0.00007 -0.00000 -0.00007 1.84169 D83 -2.28150 0.00000 -0.00008 0.00001 -0.00006 -2.28156 D84 -0.24946 0.00000 -0.00007 -0.00001 -0.00009 -0.24954 D85 -2.27654 -0.00000 0.00011 -0.00005 0.00006 -2.27648 D86 1.84930 -0.00000 0.00012 -0.00005 0.00007 1.84936 D87 -0.15334 0.00000 0.00011 -0.00002 0.00009 -0.15326 D88 0.51975 -0.00000 0.00002 0.00004 0.00006 0.51980 D89 -1.55860 0.00000 0.00000 0.00006 0.00006 -1.55854 D90 2.62209 -0.00000 0.00001 0.00004 0.00005 2.62214 D91 -0.59619 -0.00000 0.00004 -0.00005 -0.00000 -0.59619 D92 -2.64244 -0.00000 0.00004 -0.00005 -0.00001 -2.64245 D93 1.48271 -0.00000 0.00005 -0.00005 -0.00001 1.48271 D94 1.47819 -0.00000 0.00005 -0.00007 -0.00001 1.47817 D95 -0.56807 -0.00000 0.00005 -0.00007 -0.00002 -0.56809 D96 -2.72610 -0.00000 0.00006 -0.00007 -0.00002 -2.72611 D97 -2.63514 -0.00000 0.00006 -0.00005 0.00001 -2.63513 D98 1.60180 -0.00000 0.00005 -0.00005 -0.00000 1.60179 D99 -0.55624 0.00000 0.00006 -0.00005 0.00000 -0.55623 D100 0.46142 0.00000 -0.00009 0.00005 -0.00005 0.46137 D101 2.57034 0.00000 -0.00010 0.00006 -0.00004 2.57030 D102 -1.61899 0.00000 -0.00010 0.00006 -0.00004 -1.61903 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012476 0.001800 NO RMS Displacement 0.001808 0.001200 NO Predicted change in Energy=-1.132702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073247 -0.157119 0.024408 2 6 0 0.038452 -0.337998 1.578709 3 8 0 1.190109 -0.436407 2.147587 4 6 0 -0.886507 0.760992 2.187333 5 6 0 -0.318324 1.711265 3.034188 6 6 0 -1.085908 2.732171 3.590314 7 6 0 -2.447160 2.818542 3.308557 8 6 0 -3.029145 1.870371 2.468953 9 6 0 -2.253915 0.854435 1.915048 10 1 0 -2.712926 0.104040 1.282257 11 1 0 -4.092398 1.920067 2.252144 12 1 0 -3.049837 3.610516 3.742091 13 1 0 -0.623207 3.461742 4.248932 14 1 0 0.739569 1.603104 3.245745 15 8 0 -0.839138 -1.648934 1.680248 16 6 0 -0.728629 -2.279482 2.926413 17 6 0 -1.109509 -3.749400 2.787720 18 1 0 -2.129411 -3.856796 2.405322 19 1 0 -0.434724 -4.253585 2.090352 20 1 0 -1.051491 -4.259922 3.756535 21 1 0 0.300032 -2.179346 3.294162 22 1 0 -1.390159 -1.802430 3.674056 23 6 0 1.006848 -1.173872 -0.618959 24 6 0 1.288659 -0.994949 -2.104816 25 6 0 2.165559 -2.110970 -2.663173 26 1 0 2.401389 -1.916324 -3.711647 27 1 0 3.093545 -2.174878 -2.092906 28 1 0 1.643269 -3.066760 -2.591739 29 8 0 0.082113 -0.966588 -2.901818 30 6 0 -0.156294 0.373579 -3.302863 31 6 0 1.249719 0.951964 -3.378594 32 8 0 1.928649 0.279104 -2.333348 33 1 0 1.293328 2.026046 -3.185770 34 1 0 1.714915 0.741815 -4.352774 35 1 0 -0.766441 0.902960 -2.563239 36 1 0 -0.675843 0.359586 -4.263691 37 1 0 1.956838 -1.141021 -0.078031 38 1 0 0.595960 -2.176234 -0.473705 39 1 0 -0.935719 -0.240808 -0.389130 40 1 0 0.439186 0.856766 -0.164829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565176 0.000000 3 O 2.415217 1.288263 0.000000 4 C 2.538168 1.560048 2.397432 0.000000 5 C 3.564121 2.538737 2.770185 1.393921 0.000000 6 C 4.733637 3.838838 4.159519 2.427687 1.393094 7 C 5.098298 4.374287 5.017198 2.815368 2.415219 8 C 4.439747 3.883243 4.819399 2.429183 2.773690 9 C 3.164402 2.605756 3.685329 1.397381 2.394398 10 H 3.068085 2.802384 4.034174 2.141623 3.374396 11 H 5.160437 4.755659 5.785221 3.409603 3.859900 12 H 6.145722 5.459717 6.074304 3.900905 3.401389 13 H 5.606051 4.691046 4.785325 3.407869 2.152378 14 H 3.730869 2.653008 2.359776 2.115069 1.084248 15 O 2.408269 1.580831 2.409662 2.463153 3.659964 16 C 3.683620 2.484769 2.772192 3.132993 4.013231 17 C 4.683939 3.796997 4.083373 4.555637 5.523186 18 H 4.920168 4.214838 4.773332 4.787096 5.888871 19 H 4.615971 3.977122 4.149001 5.035821 6.040183 20 H 5.659222 4.616534 4.715161 5.263002 6.059240 21 H 3.851249 2.530171 2.268195 3.358352 3.948013 22 H 4.262456 2.928476 3.294527 3.005851 3.728849 23 C 1.522931 2.542877 2.869010 3.899201 4.839997 24 C 2.590904 3.944992 4.290060 5.122228 6.026222 25 C 3.926626 5.065725 5.186431 6.410201 7.296510 26 H 4.740586 6.005202 6.163439 7.264726 8.127885 27 H 4.204351 5.117468 4.962573 6.540687 7.282173 28 H 4.216065 5.235859 5.439239 6.625026 7.637304 29 O 3.036136 4.524616 5.196657 5.460972 6.524370 30 C 3.377139 4.937004 5.672414 5.552076 6.478724 31 C 3.767569 5.263651 5.698229 5.964853 6.645229 32 O 3.031802 4.388377 4.597410 5.347324 5.992530 33 H 4.069405 5.464767 5.875290 5.934837 6.433070 34 H 4.760555 6.257716 6.627090 7.038520 7.722764 35 H 2.919719 4.398131 5.273886 4.754209 5.673213 36 H 4.383596 5.927097 6.724572 6.466932 7.430605 37 H 2.127551 2.658917 2.457180 4.102943 4.795603 38 H 2.144335 2.811109 3.201747 4.231563 5.315437 39 H 1.093631 2.197918 3.315469 2.764811 3.988842 40 H 1.094389 2.151273 2.753807 2.701722 3.396718 6 7 8 9 10 6 C 0.000000 7 C 1.392787 0.000000 8 C 2.403398 1.393797 0.000000 9 C 2.774284 2.415974 1.392810 0.000000 10 H 3.857640 3.397800 2.151318 1.083609 0.000000 11 H 3.389572 2.151761 1.086270 2.151564 2.478221 12 H 2.156744 1.085539 2.156250 3.401112 4.296471 13 H 1.086344 2.150538 3.389591 3.860606 4.943910 14 H 2.173910 3.411228 3.857207 3.360388 4.245256 15 O 4.785742 5.019509 4.219443 2.885062 2.596612 16 C 5.068045 5.393443 4.766857 3.629158 3.510250 17 C 6.531116 6.722979 5.947138 4.823538 4.436932 18 H 6.775514 6.743659 5.797759 4.738308 4.158123 19 H 7.174588 7.453114 6.661622 5.425132 4.983183 20 H 6.994153 7.228639 6.568826 5.567184 5.284560 21 H 5.111901 5.703171 5.307033 4.198622 4.282467 22 H 4.545568 4.754390 4.198573 3.301380 3.332423 23 C 6.111855 6.579888 5.923838 4.600848 4.368570 24 C 7.208640 7.602872 6.911791 5.668277 5.356559 25 C 8.551850 9.013258 8.317135 7.020362 6.653743 26 H 9.332115 9.757595 9.057018 7.810804 7.428133 27 H 8.593366 9.209205 8.640714 7.337285 7.092270 28 H 8.904706 9.283420 8.474510 7.132667 6.636132 29 O 7.562597 7.700207 6.824474 5.654675 5.144411 30 C 7.344591 7.411936 6.618725 5.644275 5.256648 31 C 7.562405 7.865686 7.303831 6.348828 6.176169 32 O 7.084833 7.578097 7.083357 5.989467 5.886210 33 H 7.216280 7.536285 7.119263 6.322496 6.301385 34 H 8.654407 8.962793 8.385446 7.419561 7.194866 35 H 6.427619 6.400958 5.601666 4.719109 4.383482 36 H 8.214786 8.156162 7.290336 6.396249 5.913759 37 H 6.141390 6.822193 6.357330 5.068003 5.020683 38 H 6.590703 6.965190 6.178644 4.797175 4.385405 39 H 4.969621 5.031597 4.124093 2.871660 2.463923 40 H 4.465888 4.923817 4.471412 3.402747 3.549150 11 12 13 14 15 11 H 0.000000 12 H 2.482840 0.000000 13 H 4.289430 2.483456 0.000000 14 H 4.943240 4.316905 2.513579 0.000000 15 O 4.862977 6.066317 5.723965 3.939397 0.000000 16 C 5.422711 6.383213 5.892523 4.163178 1.400974 17 C 6.428634 7.670989 7.373751 5.681389 2.389885 18 H 6.103190 7.641654 7.696008 6.224778 2.658043 19 H 7.177656 8.450512 8.013818 6.083972 2.667572 20 H 7.050005 8.120184 7.749192 6.151737 3.342651 21 H 6.097904 6.704086 5.795329 3.808211 2.045424 22 H 4.814656 5.662079 5.350720 4.039413 2.074236 23 C 6.619517 7.639753 6.916818 4.766442 2.986587 24 C 7.512403 8.615056 7.992962 5.973264 4.391119 25 C 8.920293 10.048042 9.306424 7.123419 5.301602 26 H 9.615299 10.761972 10.071872 7.972034 6.296431 27 H 9.342688 10.259587 9.263080 6.950938 5.475335 28 H 9.012742 10.330957 9.723839 7.529975 5.140277 29 O 7.233439 8.654509 8.440427 6.695379 4.723307 30 C 6.981593 8.275369 8.172170 6.722988 5.421091 31 C 7.821806 8.732596 8.245362 6.675785 6.059693 32 O 7.744192 8.531975 7.743873 5.856037 5.242798 33 H 7.654293 8.328799 7.810835 6.469151 6.459956 34 H 8.873449 9.821362 9.319558 7.709125 6.973967 35 H 5.940068 7.232008 7.278293 6.041735 4.952235 36 H 7.520908 8.960856 9.060403 7.742180 6.276243 37 H 7.168908 7.889058 6.823832 4.478778 3.341707 38 H 6.796370 8.034379 7.454961 5.304557 2.641413 39 H 4.648692 6.030686 5.942908 4.406690 2.504890 40 H 5.244771 5.917808 5.234106 3.504178 3.364069 16 17 18 19 20 16 C 0.000000 17 C 1.524784 0.000000 18 H 2.172935 1.094514 0.000000 19 H 2.163900 1.093553 1.768788 0.000000 20 H 2.171517 1.096632 1.774880 1.776684 0.000000 21 H 1.097000 2.169875 3.083190 2.508285 2.523726 22 H 1.106423 2.157557 2.525192 3.070690 2.482089 23 C 4.099258 4.766317 5.116687 4.347774 5.736324 24 C 5.570704 6.105336 6.341508 5.584639 7.105757 25 C 6.296680 6.566792 6.869084 5.826514 7.495335 26 H 7.347975 7.611067 7.855629 6.868007 8.555032 27 H 6.309795 6.630632 7.095222 5.854003 7.466236 28 H 6.057698 6.081312 6.310934 5.258192 6.998996 29 O 6.029035 6.444753 6.435051 5.999436 7.514304 30 C 6.794864 7.416386 7.373781 7.111606 8.491514 31 C 7.355896 8.105073 8.245992 7.735920 9.130684 32 O 6.424373 7.189199 7.485220 6.760172 8.159085 33 H 7.744977 8.649393 8.808138 8.381969 9.654386 34 H 8.251406 8.895787 9.033157 8.431420 9.921253 35 H 6.345521 7.098937 7.014240 6.953840 8.165546 36 H 7.659312 8.172774 8.022872 7.855784 9.263098 37 H 4.187423 4.941524 5.499083 4.484363 5.786318 38 H 3.650479 4.002545 4.305895 3.457178 4.995075 39 H 3.897679 4.736327 4.723265 4.743544 5.775224 40 H 4.555834 5.686192 5.951558 5.653783 6.616624 21 22 23 24 25 21 H 0.000000 22 H 1.772888 0.000000 23 C 4.101595 4.956885 0.000000 24 C 5.615082 6.420550 1.522893 0.000000 25 C 6.242972 7.273156 2.529737 1.525194 0.000000 26 H 7.318896 8.302856 3.472851 2.160788 1.092155 27 H 6.068297 7.314381 2.743872 2.156383 1.091076 28 H 6.102099 7.075338 2.807119 2.157602 1.091524 29 O 6.317312 6.790312 2.471750 1.446295 2.388997 30 C 7.088469 7.411804 3.309206 2.322945 3.460229 31 C 7.431869 8.018448 3.491955 2.326907 3.275997 32 O 6.353364 7.171902 2.428988 1.443962 2.424327 33 H 7.788548 8.301539 4.112185 3.208566 4.260140 34 H 8.307268 8.974668 4.255888 2.872517 3.346074 35 H 6.704261 6.827298 3.352313 2.834721 4.205993 36 H 8.032412 8.257868 4.297326 3.217883 4.091316 37 H 3.898052 5.071293 1.093692 2.139079 2.768993 38 H 3.779471 4.613927 1.093005 2.129740 2.694749 39 H 4.341848 4.376604 2.167256 2.908636 4.276295 40 H 4.604559 5.015463 2.156842 2.813184 4.246121 26 27 28 29 30 26 H 0.000000 27 H 1.779397 0.000000 28 H 1.775513 1.774144 0.000000 29 O 2.633793 3.344103 2.635162 0.000000 30 C 3.457239 4.303496 3.947158 1.419057 0.000000 31 C 3.108753 3.850952 4.113899 2.295966 1.522214 32 O 2.634975 2.727054 3.367939 2.298826 2.301276 33 H 4.128756 4.699244 5.139261 3.240915 2.201309 34 H 2.819218 3.938873 4.196620 2.773077 2.177001 35 H 4.393444 4.959212 4.643941 2.080838 1.095248 36 H 3.867024 5.034292 4.462460 2.046444 1.092391 37 H 3.741909 2.533906 3.182063 3.393935 4.142328 38 H 3.716369 2.976532 2.525066 2.760981 3.882212 39 H 4.998276 4.783142 4.414597 2.806482 3.078119 40 H 4.911231 4.466986 4.767994 3.308056 3.230375 31 32 33 34 35 31 C 0.000000 32 O 1.416413 0.000000 33 H 1.092124 2.045009 0.000000 34 H 1.099817 2.082754 1.785744 0.000000 35 H 2.175340 2.775888 2.427245 3.063581 0.000000 36 H 2.200476 3.242850 2.795825 2.422758 1.787457 37 H 3.971690 2.665334 4.486491 4.677288 4.215491 38 H 4.318728 3.356043 5.049830 4.981390 3.962792 39 H 3.890468 3.500699 4.234203 4.868458 2.462439 40 H 3.315767 2.693449 3.350054 4.379450 2.684779 36 37 38 39 40 36 H 0.000000 37 H 5.167454 0.000000 38 H 4.734117 1.755054 0.000000 39 H 3.929406 3.045333 2.469629 0.000000 40 H 4.276815 2.510370 3.052716 1.773512 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470536 -0.124560 -0.049522 2 6 0 -0.871709 0.505095 -0.551206 3 8 0 -0.866903 0.909768 -1.774251 4 6 0 -2.039657 -0.468239 -0.201539 5 6 0 -2.757273 -1.045562 -1.247837 6 6 0 -3.795608 -1.941182 -1.002001 7 6 0 -4.138418 -2.274852 0.306051 8 6 0 -3.433445 -1.699065 1.361585 9 6 0 -2.394957 -0.806543 1.106890 10 1 0 -1.864250 -0.341230 1.929107 11 1 0 -3.700139 -1.941898 2.386226 12 1 0 -4.948805 -2.969896 0.502468 13 1 0 -4.342871 -2.378639 -1.832229 14 1 0 -2.475229 -0.749609 -2.252057 15 8 0 -1.038536 1.667989 0.506563 16 6 0 -1.948783 2.649523 0.093323 17 6 0 -1.660346 3.952709 0.830532 18 1 0 -1.728245 3.814641 1.914178 19 1 0 -0.651394 4.305676 0.599686 20 1 0 -2.375211 4.731575 0.539090 21 1 0 -1.862704 2.791185 -0.991080 22 1 0 -2.990389 2.338846 0.299984 23 6 0 1.654432 0.761648 -0.413314 24 6 0 3.040602 0.184709 -0.158604 25 6 0 4.147916 1.183199 -0.479684 26 1 0 5.126390 0.715912 -0.349175 27 1 0 4.049923 1.528016 -1.510191 28 1 0 4.077929 2.044790 0.186791 29 8 0 3.229048 -0.228341 1.214584 30 6 0 3.184351 -1.645823 1.264265 31 6 0 3.712972 -2.042341 -0.107036 32 8 0 3.227604 -1.010403 -0.947123 33 1 0 3.323155 -2.996327 -0.468545 34 1 0 4.812239 -2.076002 -0.115683 35 1 0 2.159761 -2.002082 1.415468 36 1 0 3.814833 -1.982751 2.090273 37 1 0 1.570016 1.008850 -1.475354 38 1 0 1.576599 1.703053 0.136555 39 1 0 0.429371 -0.292993 1.030277 40 1 0 0.565643 -1.095517 -0.545391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164903 0.2233532 0.1823014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.2443901122 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.22D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.13D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000044 0.000028 -0.000115 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424119285 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005586 0.000012252 -0.000051356 2 6 0.000035444 -0.000020109 0.000047072 3 8 -0.000035357 0.000002754 -0.000011227 4 6 0.000013160 0.000004317 0.000001598 5 6 -0.000000987 -0.000020422 -0.000002025 6 6 -0.000015568 0.000007775 -0.000000045 7 6 0.000014578 0.000012490 0.000009712 8 6 0.000000608 -0.000023571 -0.000012449 9 6 -0.000012103 0.000012470 0.000010339 10 1 -0.000005033 0.000002144 -0.000002203 11 1 -0.000000119 0.000002627 -0.000001074 12 1 -0.000001251 -0.000001347 -0.000001154 13 1 0.000001198 -0.000002582 0.000002653 14 1 0.000002363 0.000007331 -0.000004934 15 8 0.000013172 -0.000000676 0.000029346 16 6 -0.000006753 0.000014281 -0.000044625 17 6 -0.000000687 -0.000005284 0.000006219 18 1 0.000000111 0.000001828 -0.000000310 19 1 -0.000000465 -0.000000568 -0.000000118 20 1 0.000000525 -0.000000433 -0.000000837 21 1 0.000001692 0.000001004 0.000005452 22 1 -0.000001922 -0.000002022 0.000008753 23 6 -0.000004486 0.000005478 0.000015288 24 6 0.000010737 0.000005735 -0.000004099 25 6 -0.000002738 -0.000001157 -0.000000056 26 1 0.000000458 -0.000000081 -0.000000011 27 1 0.000000363 -0.000000162 0.000000295 28 1 0.000000187 -0.000000147 -0.000000693 29 8 -0.000007914 -0.000003049 -0.000004041 30 6 0.000002630 0.000001228 -0.000000824 31 6 -0.000001946 0.000000925 -0.000001148 32 8 -0.000004691 -0.000001132 0.000007564 33 1 0.000002156 -0.000000603 -0.000000374 34 1 -0.000000476 -0.000001366 -0.000000328 35 1 0.000000478 -0.000000481 0.000001372 36 1 -0.000000142 -0.000000439 0.000000424 37 1 0.000000171 -0.000001397 -0.000002977 38 1 0.000000941 -0.000002490 -0.000001596 39 1 0.000005771 -0.000005781 0.000003771 40 1 0.000001480 0.000000660 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051356 RMS 0.000011162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040600 RMS 0.000005140 Search for a local minimum. Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.41D-07 DEPred=-1.13D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.43D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00179 0.00282 0.00306 0.00391 0.00432 Eigenvalues --- 0.00463 0.00479 0.00823 0.00954 0.01177 Eigenvalues --- 0.01420 0.02120 0.02150 0.02161 0.02171 Eigenvalues --- 0.02187 0.02193 0.02218 0.02356 0.03236 Eigenvalues --- 0.03386 0.03738 0.04738 0.04847 0.04935 Eigenvalues --- 0.05049 0.05083 0.05196 0.05546 0.05607 Eigenvalues --- 0.05708 0.05724 0.05765 0.05788 0.06110 Eigenvalues --- 0.07891 0.07948 0.08999 0.09117 0.10375 Eigenvalues --- 0.10541 0.10903 0.10976 0.11086 0.11211 Eigenvalues --- 0.11660 0.12001 0.12096 0.12723 0.13858 Eigenvalues --- 0.14794 0.15420 0.15908 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16034 Eigenvalues --- 0.16091 0.16319 0.18369 0.19379 0.19736 Eigenvalues --- 0.21688 0.21987 0.22011 0.22103 0.22155 Eigenvalues --- 0.22196 0.23386 0.25247 0.25714 0.28229 Eigenvalues --- 0.28379 0.28621 0.29614 0.29876 0.30113 Eigenvalues --- 0.30229 0.32788 0.33347 0.33708 0.34008 Eigenvalues --- 0.34143 0.34298 0.34420 0.34452 0.34466 Eigenvalues --- 0.34514 0.34534 0.34544 0.34562 0.34589 Eigenvalues --- 0.34649 0.34692 0.35266 0.35271 0.35359 Eigenvalues --- 0.35628 0.35650 0.35736 0.37344 0.41036 Eigenvalues --- 0.42121 0.42180 0.42432 0.44009 0.46264 Eigenvalues --- 0.46426 0.47058 0.47399 0.68486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.07876145D-08. DIIS inversion failure, remove point 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09318 -0.02240 -0.14329 0.07081 0.00169 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026852 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95775 0.00004 0.00006 0.00013 0.00019 2.95794 R2 2.87792 -0.00001 -0.00001 -0.00002 -0.00003 2.87789 R3 2.06666 -0.00001 -0.00001 -0.00001 -0.00002 2.06664 R4 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 R5 2.43446 -0.00004 -0.00006 -0.00003 -0.00009 2.43438 R6 2.94806 0.00000 -0.00002 0.00002 0.00000 2.94806 R7 2.98734 -0.00001 0.00010 -0.00008 0.00002 2.98736 R8 2.63413 -0.00001 -0.00001 -0.00002 -0.00002 2.63410 R9 2.64067 0.00001 0.00001 0.00002 0.00004 2.64070 R10 2.63257 0.00001 0.00001 0.00002 0.00003 2.63259 R11 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R12 2.63199 -0.00001 -0.00001 -0.00002 -0.00003 2.63195 R13 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R14 2.63389 0.00001 0.00001 0.00002 0.00004 2.63393 R15 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R16 2.63203 -0.00001 -0.00002 -0.00002 -0.00004 2.63199 R17 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R18 2.04772 0.00000 0.00000 0.00000 0.00001 2.04773 R19 2.64746 -0.00003 -0.00006 -0.00004 -0.00010 2.64736 R20 2.88142 0.00000 0.00001 0.00001 0.00002 2.88144 R21 2.07303 0.00000 0.00001 0.00001 0.00002 2.07305 R22 2.09084 0.00001 0.00001 0.00001 0.00003 2.09086 R23 2.06833 -0.00000 -0.00000 -0.00000 -0.00000 2.06833 R24 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R25 2.07233 -0.00000 -0.00000 -0.00000 -0.00000 2.07233 R26 2.87785 0.00000 0.00001 0.00000 0.00001 2.87786 R27 2.06678 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 R28 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R29 2.88220 0.00000 -0.00000 0.00000 0.00000 2.88220 R30 2.73310 0.00001 0.00001 0.00002 0.00002 2.73313 R31 2.72869 -0.00000 -0.00001 -0.00001 -0.00002 2.72867 R32 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 R34 2.06268 0.00000 -0.00000 -0.00000 -0.00000 2.06268 R35 2.68163 0.00000 0.00000 0.00000 0.00000 2.68163 R36 2.87657 -0.00000 -0.00000 -0.00000 -0.00001 2.87656 R37 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R38 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R39 2.67663 0.00000 0.00000 -0.00000 -0.00000 2.67663 R40 2.06382 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R41 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A1 1.93477 -0.00001 -0.00002 -0.00004 -0.00007 1.93471 A2 1.92426 0.00000 -0.00001 -0.00002 -0.00003 1.92424 A3 1.86107 0.00000 0.00000 0.00003 0.00004 1.86110 A4 1.93343 0.00000 -0.00000 -0.00002 -0.00003 1.93340 A5 1.91823 0.00000 0.00001 0.00002 0.00003 1.91826 A6 1.89020 0.00000 0.00002 0.00004 0.00006 1.89026 A7 2.01249 0.00000 0.00002 0.00002 0.00005 2.01254 A8 1.89567 0.00001 0.00001 0.00001 0.00003 1.89570 A9 1.74362 -0.00000 -0.00004 0.00000 -0.00004 1.74358 A10 1.99497 -0.00000 0.00003 -0.00003 -0.00001 1.99497 A11 1.98730 0.00000 -0.00001 0.00002 0.00000 1.98731 A12 1.80285 -0.00000 -0.00003 -0.00002 -0.00005 1.80281 A13 2.06643 -0.00000 -0.00001 -0.00000 -0.00001 2.06642 A14 2.15469 0.00001 0.00001 0.00002 0.00003 2.15472 A15 2.06197 -0.00000 -0.00000 -0.00001 -0.00002 2.06196 A16 2.11476 0.00000 0.00000 0.00001 0.00001 2.11476 A17 2.03559 0.00000 0.00001 0.00001 0.00002 2.03562 A18 2.13272 -0.00000 -0.00001 -0.00002 -0.00003 2.13269 A19 2.09810 0.00000 0.00000 0.00000 0.00001 2.09811 A20 2.09382 -0.00000 -0.00000 -0.00002 -0.00002 2.09380 A21 2.09126 0.00000 0.00000 0.00001 0.00001 2.09127 A22 2.08034 -0.00000 -0.00000 -0.00001 -0.00001 2.08032 A23 2.10258 0.00000 0.00001 0.00002 0.00002 2.10260 A24 2.10025 -0.00000 -0.00000 -0.00001 -0.00001 2.10024 A25 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A26 2.09187 -0.00000 -0.00001 -0.00001 -0.00002 2.09186 A27 2.09301 0.00000 0.00001 0.00001 0.00002 2.09302 A28 2.11290 0.00000 0.00000 0.00001 0.00001 2.11291 A29 2.07372 0.00000 0.00000 0.00003 0.00003 2.07375 A30 2.09622 -0.00001 -0.00000 -0.00004 -0.00004 2.09619 A31 1.96772 0.00001 0.00003 0.00005 0.00007 1.96779 A32 1.91057 0.00000 0.00001 0.00003 0.00003 1.91060 A33 1.90823 -0.00000 0.00003 0.00002 0.00005 1.90829 A34 1.93889 0.00000 0.00003 0.00004 0.00007 1.93896 A35 1.93127 -0.00000 0.00000 -0.00002 -0.00002 1.93126 A36 1.90473 -0.00001 -0.00003 -0.00004 -0.00006 1.90467 A37 1.87001 -0.00000 -0.00005 -0.00003 -0.00007 1.86994 A38 1.93814 -0.00000 -0.00001 -0.00002 -0.00003 1.93811 A39 1.92659 0.00000 0.00001 0.00001 0.00001 1.92660 A40 1.93394 0.00000 0.00000 0.00001 0.00001 1.93395 A41 1.88279 0.00000 -0.00000 -0.00000 -0.00000 1.88278 A42 1.88838 0.00000 0.00001 0.00001 0.00001 1.88839 A43 1.89241 -0.00000 -0.00000 0.00000 -0.00000 1.89241 A44 2.03441 -0.00000 -0.00000 -0.00001 -0.00001 2.03440 A45 1.87915 0.00000 0.00002 0.00002 0.00004 1.87919 A46 1.90251 0.00000 -0.00000 0.00002 0.00002 1.90253 A47 1.89473 -0.00000 -0.00001 -0.00001 -0.00003 1.89470 A48 1.88281 -0.00000 -0.00000 -0.00001 -0.00001 1.88280 A49 1.86330 -0.00000 -0.00000 -0.00000 -0.00001 1.86329 A50 1.95801 0.00000 0.00000 0.00000 0.00000 1.95801 A51 1.96665 0.00000 -0.00000 -0.00000 -0.00000 1.96664 A52 1.91782 -0.00000 -0.00000 -0.00002 -0.00002 1.91779 A53 1.86737 -0.00000 -0.00000 -0.00000 -0.00001 1.86737 A54 1.91013 0.00000 0.00000 0.00002 0.00002 1.91015 A55 1.83924 0.00000 0.00000 0.00001 0.00001 1.83925 A56 1.92323 0.00000 0.00000 0.00000 0.00000 1.92324 A57 1.91827 -0.00000 -0.00000 0.00000 -0.00000 1.91827 A58 1.91949 0.00000 0.00000 0.00000 0.00001 1.91949 A59 1.90556 -0.00000 -0.00000 -0.00000 -0.00000 1.90556 A60 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89885 A61 1.89808 -0.00000 0.00000 -0.00000 -0.00000 1.89808 A62 1.89063 -0.00000 -0.00000 -0.00002 -0.00002 1.89061 A63 1.79028 0.00000 -0.00000 -0.00000 -0.00000 1.79027 A64 1.93822 -0.00000 -0.00000 -0.00001 -0.00001 1.93822 A65 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A66 1.94390 -0.00000 -0.00000 -0.00000 -0.00000 1.94389 A67 1.98276 0.00000 0.00000 0.00001 0.00001 1.98277 A68 1.91262 0.00000 0.00000 0.00001 0.00001 1.91263 A69 1.79828 0.00000 -0.00000 -0.00001 -0.00002 1.79826 A70 1.98426 0.00000 0.00001 0.00002 0.00002 1.98428 A71 1.94137 -0.00000 -0.00000 -0.00000 -0.00000 1.94137 A72 1.89417 -0.00000 -0.00000 -0.00001 -0.00001 1.89416 A73 1.93921 0.00000 0.00000 0.00000 0.00000 1.93922 A74 1.90437 -0.00000 0.00000 0.00000 0.00000 1.90437 A75 1.90021 0.00000 -0.00000 -0.00001 -0.00002 1.90020 D1 0.83877 0.00000 -0.00007 0.00007 0.00000 0.83877 D2 3.10361 0.00000 -0.00000 0.00006 0.00006 3.10367 D3 -1.29870 0.00000 -0.00004 0.00004 -0.00000 -1.29870 D4 2.98616 -0.00000 -0.00009 -0.00000 -0.00009 2.98607 D5 -1.03218 -0.00000 -0.00002 -0.00002 -0.00004 -1.03222 D6 0.84870 -0.00000 -0.00006 -0.00004 -0.00010 0.84860 D7 -1.24878 0.00000 -0.00007 0.00005 -0.00002 -1.24880 D8 1.01607 0.00000 -0.00001 0.00004 0.00003 1.01610 D9 2.89695 0.00000 -0.00004 0.00002 -0.00003 2.89692 D10 -2.99930 -0.00000 -0.00001 -0.00002 -0.00002 -2.99932 D11 -0.86669 -0.00000 -0.00001 -0.00002 -0.00003 -0.86672 D12 1.14835 -0.00000 0.00000 -0.00001 -0.00001 1.14834 D13 1.14180 0.00000 0.00002 0.00005 0.00007 1.14187 D14 -3.00878 0.00000 0.00002 0.00005 0.00006 -3.00872 D15 -0.99374 0.00000 0.00003 0.00006 0.00009 -0.99365 D16 -0.94634 -0.00000 -0.00001 0.00001 0.00000 -0.94634 D17 1.18626 -0.00000 -0.00001 0.00000 -0.00001 1.18625 D18 -3.08188 0.00000 -0.00000 0.00001 0.00001 -3.08187 D19 -2.02220 -0.00000 -0.00038 -0.00004 -0.00041 -2.02261 D20 1.10456 -0.00000 -0.00037 0.00007 -0.00031 1.10425 D21 0.25228 0.00000 -0.00031 -0.00002 -0.00033 0.25195 D22 -2.90415 0.00000 -0.00031 0.00008 -0.00022 -2.90438 D23 2.42090 -0.00000 -0.00033 -0.00003 -0.00036 2.42054 D24 -0.73553 -0.00000 -0.00032 0.00007 -0.00025 -0.73578 D25 2.83848 0.00000 -0.00019 0.00012 -0.00007 2.83841 D26 0.68325 -0.00000 -0.00019 0.00008 -0.00011 0.68315 D27 -1.49038 0.00000 -0.00019 0.00013 -0.00007 -1.49045 D28 3.12133 0.00000 0.00003 0.00008 0.00011 3.12144 D29 -0.03639 0.00000 0.00005 0.00019 0.00025 -0.03614 D30 -0.00623 0.00000 0.00002 -0.00001 0.00001 -0.00622 D31 3.11924 0.00000 0.00005 0.00009 0.00015 3.11938 D32 -3.12280 -0.00000 -0.00002 -0.00006 -0.00008 -3.12287 D33 0.04675 -0.00000 -0.00003 -0.00010 -0.00013 0.04662 D34 0.00399 0.00000 -0.00001 0.00004 0.00003 0.00403 D35 -3.10964 -0.00000 -0.00003 0.00000 -0.00003 -3.10966 D36 0.00256 -0.00000 -0.00001 -0.00003 -0.00004 0.00252 D37 3.14021 -0.00000 -0.00004 -0.00001 -0.00005 3.14016 D38 -3.12200 -0.00000 -0.00004 -0.00014 -0.00018 -3.12219 D39 0.01565 -0.00000 -0.00007 -0.00013 -0.00020 0.01546 D40 0.00347 0.00000 -0.00001 0.00004 0.00003 0.00349 D41 3.13826 0.00000 0.00001 0.00002 0.00002 3.13829 D42 -3.13419 0.00000 0.00002 0.00002 0.00004 -3.13416 D43 0.00060 0.00000 0.00003 0.00000 0.00004 0.00064 D44 -0.00566 0.00000 0.00002 -0.00001 0.00001 -0.00565 D45 3.12795 0.00000 0.00003 0.00002 0.00006 3.12801 D46 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D47 -0.00685 0.00000 0.00002 0.00004 0.00006 -0.00679 D48 0.00192 -0.00000 -0.00001 -0.00003 -0.00004 0.00188 D49 3.11520 0.00000 0.00001 0.00001 0.00002 3.11521 D50 -3.13169 -0.00000 -0.00002 -0.00006 -0.00009 -3.13178 D51 -0.01842 -0.00000 -0.00000 -0.00002 -0.00003 -0.01844 D52 -2.74914 -0.00000 -0.00017 0.00001 -0.00017 -2.74930 D53 -0.63092 0.00000 -0.00014 0.00001 -0.00013 -0.63105 D54 1.42931 0.00000 -0.00016 0.00001 -0.00015 1.42917 D55 -1.02097 -0.00000 -0.00005 -0.00001 -0.00006 -1.02103 D56 1.06636 -0.00000 -0.00005 -0.00002 -0.00008 1.06628 D57 -3.12018 -0.00000 -0.00005 -0.00001 -0.00006 -3.12024 D58 -3.12521 -0.00000 -0.00009 -0.00005 -0.00014 -3.12535 D59 -1.03789 -0.00000 -0.00010 -0.00005 -0.00015 -1.03804 D60 1.05876 -0.00000 -0.00009 -0.00005 -0.00014 1.05862 D61 1.10443 0.00000 -0.00002 0.00002 -0.00000 1.10443 D62 -3.09143 0.00000 -0.00003 0.00001 -0.00001 -3.09144 D63 -0.99478 0.00000 -0.00002 0.00002 -0.00000 -0.99478 D64 -3.08239 0.00000 0.00004 0.00005 0.00009 -3.08230 D65 -0.97352 0.00000 0.00004 0.00004 0.00009 -0.97343 D66 1.07170 0.00000 0.00004 0.00004 0.00008 1.07178 D67 1.07636 0.00000 0.00003 0.00004 0.00007 1.07643 D68 -3.09795 -0.00000 0.00003 0.00004 0.00006 -3.09788 D69 -1.05273 -0.00000 0.00002 0.00003 0.00005 -1.05268 D70 -0.93660 0.00000 0.00004 0.00006 0.00010 -0.93651 D71 1.17228 0.00000 0.00004 0.00005 0.00009 1.17236 D72 -3.06569 0.00000 0.00004 0.00004 0.00008 -3.06561 D73 -3.07652 0.00000 0.00001 0.00006 0.00007 -3.07645 D74 -0.97575 0.00000 0.00001 0.00006 0.00007 -0.97568 D75 1.11342 0.00000 0.00001 0.00006 0.00007 1.11349 D76 1.04142 0.00000 0.00001 0.00006 0.00007 1.04150 D77 -3.14099 0.00000 0.00001 0.00006 0.00007 -3.14092 D78 -1.05182 0.00000 0.00001 0.00006 0.00007 -1.05175 D79 -0.94305 -0.00000 0.00001 0.00005 0.00006 -0.94299 D80 1.15773 -0.00000 0.00001 0.00005 0.00005 1.15778 D81 -3.03629 -0.00000 0.00001 0.00005 0.00006 -3.03623 D82 1.84169 -0.00000 0.00003 0.00001 0.00004 1.84173 D83 -2.28156 -0.00000 0.00003 0.00001 0.00004 -2.28152 D84 -0.24954 0.00000 0.00003 0.00004 0.00007 -0.24948 D85 -2.27648 -0.00000 -0.00004 -0.00007 -0.00011 -2.27659 D86 1.84936 -0.00000 -0.00004 -0.00007 -0.00011 1.84925 D87 -0.15326 -0.00000 -0.00005 -0.00008 -0.00012 -0.15338 D88 0.51980 -0.00000 -0.00001 0.00001 0.00001 0.51981 D89 -1.55854 -0.00000 -0.00001 0.00002 0.00001 -1.55852 D90 2.62214 0.00000 -0.00001 0.00002 0.00001 2.62216 D91 -0.59619 -0.00000 -0.00002 -0.00006 -0.00008 -0.59628 D92 -2.64245 -0.00000 -0.00002 -0.00006 -0.00007 -2.64253 D93 1.48271 -0.00000 -0.00002 -0.00007 -0.00009 1.48262 D94 1.47817 -0.00000 -0.00002 -0.00007 -0.00010 1.47808 D95 -0.56809 -0.00000 -0.00002 -0.00006 -0.00009 -0.56817 D96 -2.72611 -0.00000 -0.00002 -0.00008 -0.00010 -2.72622 D97 -2.63513 -0.00000 -0.00002 -0.00006 -0.00008 -2.63521 D98 1.60179 0.00000 -0.00002 -0.00005 -0.00007 1.60172 D99 -0.55623 -0.00000 -0.00002 -0.00007 -0.00009 -0.55632 D100 0.46137 0.00000 0.00004 0.00008 0.00012 0.46149 D101 2.57030 0.00000 0.00004 0.00009 0.00014 2.57044 D102 -1.61903 0.00000 0.00004 0.00009 0.00014 -1.61889 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001523 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.536575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5652 -DE/DX = 0.0 ! ! R2 R(1,23) 1.5229 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2883 -DE/DX = 0.0 ! ! R6 R(2,4) 1.56 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5808 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3974 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3938 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0855 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3928 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0863 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R19 R(15,16) 1.401 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5248 -DE/DX = 0.0 ! ! R21 R(16,21) 1.097 -DE/DX = 0.0 ! ! R22 R(16,22) 1.1064 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0945 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0966 -DE/DX = 0.0 ! ! R26 R(23,24) 1.5229 -DE/DX = 0.0 ! ! R27 R(23,37) 1.0937 -DE/DX = 0.0 ! ! R28 R(23,38) 1.093 -DE/DX = 0.0 ! ! R29 R(24,25) 1.5252 -DE/DX = 0.0 ! ! R30 R(24,29) 1.4463 -DE/DX = 0.0 ! ! R31 R(24,32) 1.444 -DE/DX = 0.0 ! ! R32 R(25,26) 1.0922 -DE/DX = 0.0 ! ! R33 R(25,27) 1.0911 -DE/DX = 0.0 ! ! R34 R(25,28) 1.0915 -DE/DX = 0.0 ! ! R35 R(29,30) 1.4191 -DE/DX = 0.0 ! ! R36 R(30,31) 1.5222 -DE/DX = 0.0 ! ! R37 R(30,35) 1.0952 -DE/DX = 0.0 ! ! R38 R(30,36) 1.0924 -DE/DX = 0.0 ! ! R39 R(31,32) 1.4164 -DE/DX = 0.0 ! ! R40 R(31,33) 1.0921 -DE/DX = 0.0 ! ! R41 R(31,34) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,23) 110.8543 -DE/DX = 0.0 ! ! A2 A(2,1,39) 110.2522 -DE/DX = 0.0 ! ! A3 A(2,1,40) 106.6313 -DE/DX = 0.0 ! ! A4 A(23,1,39) 110.7774 -DE/DX = 0.0 ! ! A5 A(23,1,40) 109.9064 -DE/DX = 0.0 ! ! A6 A(39,1,40) 108.3005 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3072 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.614 -DE/DX = 0.0 ! ! A9 A(1,2,15) 99.9018 -DE/DX = 0.0 ! ! A10 A(3,2,4) 114.3035 -DE/DX = 0.0 ! ! A11 A(3,2,15) 113.8639 -DE/DX = 0.0 ! ! A12 A(4,2,15) 103.2959 -DE/DX = 0.0 ! ! A13 A(2,4,5) 118.3978 -DE/DX = 0.0 ! ! A14 A(2,4,9) 123.4545 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1424 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.1666 -DE/DX = 0.0 ! ! A17 A(4,5,14) 116.631 -DE/DX = 0.0 ! ! A18 A(6,5,14) 122.1956 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2123 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.9671 -DE/DX = 0.0 ! ! A21 A(7,6,13) 119.8202 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1944 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.4687 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.3357 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2225 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.8555 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.9204 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.0604 -DE/DX = 0.0 ! ! A29 A(4,9,10) 118.8154 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.1048 -DE/DX = 0.0 ! ! A31 A(2,15,16) 112.7419 -DE/DX = 0.0 ! ! A32 A(15,16,17) 109.4674 -DE/DX = 0.0 ! ! A33 A(15,16,21) 109.3337 -DE/DX = 0.0 ! ! A34 A(15,16,22) 111.0904 -DE/DX = 0.0 ! ! A35 A(17,16,21) 110.6538 -DE/DX = 0.0 ! ! A36 A(17,16,22) 109.1331 -DE/DX = 0.0 ! ! A37 A(21,16,22) 107.1437 -DE/DX = 0.0 ! ! A38 A(16,17,18) 111.047 -DE/DX = 0.0 ! ! A39 A(16,17,19) 110.3853 -DE/DX = 0.0 ! ! A40 A(16,17,20) 110.8064 -DE/DX = 0.0 ! ! A41 A(18,17,19) 107.8757 -DE/DX = 0.0 ! ! A42 A(18,17,20) 108.1964 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.4272 -DE/DX = 0.0 ! ! A44 A(1,23,24) 116.563 -DE/DX = 0.0 ! ! A45 A(1,23,37) 107.6672 -DE/DX = 0.0 ! ! A46 A(1,23,38) 109.006 -DE/DX = 0.0 ! ! A47 A(24,23,37) 108.5599 -DE/DX = 0.0 ! ! A48 A(24,23,38) 107.8769 -DE/DX = 0.0 ! ! A49 A(37,23,38) 106.7591 -DE/DX = 0.0 ! ! A50 A(23,24,25) 112.1857 -DE/DX = 0.0 ! ! A51 A(23,24,29) 112.6805 -DE/DX = 0.0 ! ! A52 A(23,24,32) 109.883 -DE/DX = 0.0 ! ! A53 A(25,24,29) 106.9925 -DE/DX = 0.0 ! ! A54 A(25,24,32) 109.4423 -DE/DX = 0.0 ! ! A55 A(29,24,32) 105.3806 -DE/DX = 0.0 ! ! A56 A(24,25,26) 110.1932 -DE/DX = 0.0 ! ! A57 A(24,25,27) 109.9086 -DE/DX = 0.0 ! ! A58 A(24,25,28) 109.9784 -DE/DX = 0.0 ! ! A59 A(26,25,27) 109.1805 -DE/DX = 0.0 ! ! A60 A(26,25,28) 108.7965 -DE/DX = 0.0 ! ! A61 A(27,25,28) 108.7523 -DE/DX = 0.0 ! ! A62 A(24,29,30) 108.3253 -DE/DX = 0.0 ! ! A63 A(29,30,31) 102.5752 -DE/DX = 0.0 ! ! A64 A(29,30,35) 111.052 -DE/DX = 0.0 ! ! A65 A(29,30,36) 108.4443 -DE/DX = 0.0 ! ! A66 A(31,30,35) 111.377 -DE/DX = 0.0 ! ! A67 A(31,30,36) 113.6038 -DE/DX = 0.0 ! ! A68 A(35,30,36) 109.5853 -DE/DX = 0.0 ! ! A69 A(30,31,32) 103.0339 -DE/DX = 0.0 ! ! A70 A(30,31,33) 113.6898 -DE/DX = 0.0 ! ! A71 A(30,31,34) 111.2325 -DE/DX = 0.0 ! ! A72 A(32,31,33) 108.5279 -DE/DX = 0.0 ! ! A73 A(32,31,34) 111.1087 -DE/DX = 0.0 ! ! A74 A(33,31,34) 109.1122 -DE/DX = 0.0 ! ! A75 A(24,32,31) 108.8743 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) 48.0578 -DE/DX = 0.0 ! ! D2 D(23,1,2,4) 177.8237 -DE/DX = 0.0 ! ! D3 D(23,1,2,15) -74.4099 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 171.0945 -DE/DX = 0.0 ! ! D5 D(39,1,2,4) -59.1396 -DE/DX = 0.0 ! ! D6 D(39,1,2,15) 48.6269 -DE/DX = 0.0 ! ! D7 D(40,1,2,3) -71.5497 -DE/DX = 0.0 ! ! D8 D(40,1,2,4) 58.2162 -DE/DX = 0.0 ! ! D9 D(40,1,2,15) 165.9827 -DE/DX = 0.0 ! ! D10 D(2,1,23,24) -171.847 -DE/DX = 0.0 ! ! D11 D(2,1,23,37) -49.6578 -DE/DX = 0.0 ! ! D12 D(2,1,23,38) 65.7958 -DE/DX = 0.0 ! ! D13 D(39,1,23,24) 65.4203 -DE/DX = 0.0 ! ! D14 D(39,1,23,37) -172.3906 -DE/DX = 0.0 ! ! D15 D(39,1,23,38) -56.9369 -DE/DX = 0.0 ! ! D16 D(40,1,23,24) -54.2216 -DE/DX = 0.0 ! ! D17 D(40,1,23,37) 67.9676 -DE/DX = 0.0 ! ! D18 D(40,1,23,38) -176.5788 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) -115.8636 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) 63.2864 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) 14.4544 -DE/DX = 0.0 ! ! D22 D(3,2,4,9) -166.3957 -DE/DX = 0.0 ! ! D23 D(15,2,4,5) 138.7075 -DE/DX = 0.0 ! ! D24 D(15,2,4,9) -42.1426 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 162.633 -DE/DX = 0.0 ! ! D26 D(3,2,15,16) 39.1476 -DE/DX = 0.0 ! ! D27 D(4,2,15,16) -85.3925 -DE/DX = 0.0 ! ! D28 D(2,4,5,6) 178.8389 -DE/DX = 0.0 ! ! D29 D(2,4,5,14) -2.0851 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) -0.3568 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) 178.7192 -DE/DX = 0.0 ! ! D32 D(2,4,9,8) -178.9231 -DE/DX = 0.0 ! ! D33 D(2,4,9,10) 2.6788 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) 0.2289 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) -178.1692 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.1464 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 179.9208 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) -178.8775 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) 0.8968 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 0.1986 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) 179.8092 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) -179.5761 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) 0.0345 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) -0.3246 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) 179.2186 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) -179.9358 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) -0.3926 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 0.11 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) 178.4876 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) -179.4328 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) -1.0553 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -157.514 -DE/DX = 0.0 ! ! D53 D(2,15,16,21) -36.1491 -DE/DX = 0.0 ! ! D54 D(2,15,16,22) 81.8937 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -58.4972 -DE/DX = 0.0 ! ! D56 D(15,16,17,19) 61.0978 -DE/DX = 0.0 ! ! D57 D(15,16,17,20) -178.7731 -DE/DX = 0.0 ! ! D58 D(21,16,17,18) -179.0616 -DE/DX = 0.0 ! ! D59 D(21,16,17,19) -59.4666 -DE/DX = 0.0 ! ! D60 D(21,16,17,20) 60.6625 -DE/DX = 0.0 ! ! D61 D(22,16,17,18) 63.2793 -DE/DX = 0.0 ! ! D62 D(22,16,17,19) -177.1257 -DE/DX = 0.0 ! ! D63 D(22,16,17,20) -56.9966 -DE/DX = 0.0 ! ! D64 D(1,23,24,25) -176.6081 -DE/DX = 0.0 ! ! D65 D(1,23,24,29) -55.7783 -DE/DX = 0.0 ! ! D66 D(1,23,24,32) 61.4039 -DE/DX = 0.0 ! ! D67 D(37,23,24,25) 61.6709 -DE/DX = 0.0 ! ! D68 D(37,23,24,29) -177.4993 -DE/DX = 0.0 ! ! D69 D(37,23,24,32) -60.3171 -DE/DX = 0.0 ! ! D70 D(38,23,24,25) -53.6633 -DE/DX = 0.0 ! ! D71 D(38,23,24,29) 67.1665 -DE/DX = 0.0 ! ! D72 D(38,23,24,32) -175.6513 -DE/DX = 0.0 ! ! D73 D(23,24,25,26) -176.2716 -DE/DX = 0.0 ! ! D74 D(23,24,25,27) -55.9061 -DE/DX = 0.0 ! ! D75 D(23,24,25,28) 63.7944 -DE/DX = 0.0 ! ! D76 D(29,24,25,26) 59.6691 -DE/DX = 0.0 ! ! D77 D(29,24,25,27) -179.9654 -DE/DX = 0.0 ! ! D78 D(29,24,25,28) -60.2649 -DE/DX = 0.0 ! ! D79 D(32,24,25,26) -54.0327 -DE/DX = 0.0 ! ! D80 D(32,24,25,27) 66.3328 -DE/DX = 0.0 ! ! D81 D(32,24,25,28) -173.9667 -DE/DX = 0.0 ! ! D82 D(23,24,29,30) 105.5208 -DE/DX = 0.0 ! ! D83 D(25,24,29,30) -130.7239 -DE/DX = 0.0 ! ! D84 D(32,24,29,30) -14.2978 -DE/DX = 0.0 ! ! D85 D(23,24,32,31) -130.4326 -DE/DX = 0.0 ! ! D86 D(25,24,32,31) 105.9608 -DE/DX = 0.0 ! ! D87 D(29,24,32,31) -8.7811 -DE/DX = 0.0 ! ! D88 D(24,29,30,31) 29.7826 -DE/DX = 0.0 ! ! D89 D(24,29,30,35) -89.2976 -DE/DX = 0.0 ! ! D90 D(24,29,30,36) 150.2378 -DE/DX = 0.0 ! ! D91 D(29,30,31,32) -34.1593 -DE/DX = 0.0 ! ! D92 D(29,30,31,33) -151.4013 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) 84.953 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) 84.6931 -DE/DX = 0.0 ! ! D95 D(35,30,31,33) -32.549 -DE/DX = 0.0 ! ! D96 D(35,30,31,34) -156.1947 -DE/DX = 0.0 ! ! D97 D(36,30,31,32) -150.982 -DE/DX = 0.0 ! ! D98 D(36,30,31,33) 91.776 -DE/DX = 0.0 ! ! D99 D(36,30,31,34) -31.8697 -DE/DX = 0.0 ! ! D100 D(30,31,32,24) 26.4344 -DE/DX = 0.0 ! ! D101 D(33,31,32,24) 147.2672 -DE/DX = 0.0 ! ! D102 D(34,31,32,24) -92.7637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073247 -0.157119 0.024408 2 6 0 0.038452 -0.337998 1.578709 3 8 0 1.190109 -0.436407 2.147587 4 6 0 -0.886507 0.760992 2.187333 5 6 0 -0.318324 1.711265 3.034188 6 6 0 -1.085908 2.732171 3.590314 7 6 0 -2.447160 2.818542 3.308557 8 6 0 -3.029145 1.870371 2.468953 9 6 0 -2.253915 0.854435 1.915048 10 1 0 -2.712926 0.104040 1.282257 11 1 0 -4.092398 1.920067 2.252144 12 1 0 -3.049837 3.610516 3.742091 13 1 0 -0.623207 3.461742 4.248932 14 1 0 0.739569 1.603104 3.245745 15 8 0 -0.839138 -1.648934 1.680248 16 6 0 -0.728629 -2.279482 2.926413 17 6 0 -1.109509 -3.749400 2.787720 18 1 0 -2.129411 -3.856796 2.405322 19 1 0 -0.434724 -4.253585 2.090352 20 1 0 -1.051491 -4.259922 3.756535 21 1 0 0.300032 -2.179346 3.294162 22 1 0 -1.390159 -1.802430 3.674056 23 6 0 1.006848 -1.173872 -0.618959 24 6 0 1.288659 -0.994949 -2.104816 25 6 0 2.165559 -2.110970 -2.663173 26 1 0 2.401389 -1.916324 -3.711647 27 1 0 3.093545 -2.174878 -2.092906 28 1 0 1.643269 -3.066760 -2.591739 29 8 0 0.082113 -0.966588 -2.901818 30 6 0 -0.156294 0.373579 -3.302863 31 6 0 1.249719 0.951964 -3.378594 32 8 0 1.928649 0.279104 -2.333348 33 1 0 1.293328 2.026046 -3.185770 34 1 0 1.714915 0.741815 -4.352774 35 1 0 -0.766441 0.902960 -2.563239 36 1 0 -0.675843 0.359586 -4.263691 37 1 0 1.956838 -1.141021 -0.078031 38 1 0 0.595960 -2.176234 -0.473705 39 1 0 -0.935719 -0.240808 -0.389130 40 1 0 0.439186 0.856766 -0.164829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565176 0.000000 3 O 2.415217 1.288263 0.000000 4 C 2.538168 1.560048 2.397432 0.000000 5 C 3.564121 2.538737 2.770185 1.393921 0.000000 6 C 4.733637 3.838838 4.159519 2.427687 1.393094 7 C 5.098298 4.374287 5.017198 2.815368 2.415219 8 C 4.439747 3.883243 4.819399 2.429183 2.773690 9 C 3.164402 2.605756 3.685329 1.397381 2.394398 10 H 3.068085 2.802384 4.034174 2.141623 3.374396 11 H 5.160437 4.755659 5.785221 3.409603 3.859900 12 H 6.145722 5.459717 6.074304 3.900905 3.401389 13 H 5.606051 4.691046 4.785325 3.407869 2.152378 14 H 3.730869 2.653008 2.359776 2.115069 1.084248 15 O 2.408269 1.580831 2.409662 2.463153 3.659964 16 C 3.683620 2.484769 2.772192 3.132993 4.013231 17 C 4.683939 3.796997 4.083373 4.555637 5.523186 18 H 4.920168 4.214838 4.773332 4.787096 5.888871 19 H 4.615971 3.977122 4.149001 5.035821 6.040183 20 H 5.659222 4.616534 4.715161 5.263002 6.059240 21 H 3.851249 2.530171 2.268195 3.358352 3.948013 22 H 4.262456 2.928476 3.294527 3.005851 3.728849 23 C 1.522931 2.542877 2.869010 3.899201 4.839997 24 C 2.590904 3.944992 4.290060 5.122228 6.026222 25 C 3.926626 5.065725 5.186431 6.410201 7.296510 26 H 4.740586 6.005202 6.163439 7.264726 8.127885 27 H 4.204351 5.117468 4.962573 6.540687 7.282173 28 H 4.216065 5.235859 5.439239 6.625026 7.637304 29 O 3.036136 4.524616 5.196657 5.460972 6.524370 30 C 3.377139 4.937004 5.672414 5.552076 6.478724 31 C 3.767569 5.263651 5.698229 5.964853 6.645229 32 O 3.031802 4.388377 4.597410 5.347324 5.992530 33 H 4.069405 5.464767 5.875290 5.934837 6.433070 34 H 4.760555 6.257716 6.627090 7.038520 7.722764 35 H 2.919719 4.398131 5.273886 4.754209 5.673213 36 H 4.383596 5.927097 6.724572 6.466932 7.430605 37 H 2.127551 2.658917 2.457180 4.102943 4.795603 38 H 2.144335 2.811109 3.201747 4.231563 5.315437 39 H 1.093631 2.197918 3.315469 2.764811 3.988842 40 H 1.094389 2.151273 2.753807 2.701722 3.396718 6 7 8 9 10 6 C 0.000000 7 C 1.392787 0.000000 8 C 2.403398 1.393797 0.000000 9 C 2.774284 2.415974 1.392810 0.000000 10 H 3.857640 3.397800 2.151318 1.083609 0.000000 11 H 3.389572 2.151761 1.086270 2.151564 2.478221 12 H 2.156744 1.085539 2.156250 3.401112 4.296471 13 H 1.086344 2.150538 3.389591 3.860606 4.943910 14 H 2.173910 3.411228 3.857207 3.360388 4.245256 15 O 4.785742 5.019509 4.219443 2.885062 2.596612 16 C 5.068045 5.393443 4.766857 3.629158 3.510250 17 C 6.531116 6.722979 5.947138 4.823538 4.436932 18 H 6.775514 6.743659 5.797759 4.738308 4.158123 19 H 7.174588 7.453114 6.661622 5.425132 4.983183 20 H 6.994153 7.228639 6.568826 5.567184 5.284560 21 H 5.111901 5.703171 5.307033 4.198622 4.282467 22 H 4.545568 4.754390 4.198573 3.301380 3.332423 23 C 6.111855 6.579888 5.923838 4.600848 4.368570 24 C 7.208640 7.602872 6.911791 5.668277 5.356559 25 C 8.551850 9.013258 8.317135 7.020362 6.653743 26 H 9.332115 9.757595 9.057018 7.810804 7.428133 27 H 8.593366 9.209205 8.640714 7.337285 7.092270 28 H 8.904706 9.283420 8.474510 7.132667 6.636132 29 O 7.562597 7.700207 6.824474 5.654675 5.144411 30 C 7.344591 7.411936 6.618725 5.644275 5.256648 31 C 7.562405 7.865686 7.303831 6.348828 6.176169 32 O 7.084833 7.578097 7.083357 5.989467 5.886210 33 H 7.216280 7.536285 7.119263 6.322496 6.301385 34 H 8.654407 8.962793 8.385446 7.419561 7.194866 35 H 6.427619 6.400958 5.601666 4.719109 4.383482 36 H 8.214786 8.156162 7.290336 6.396249 5.913759 37 H 6.141390 6.822193 6.357330 5.068003 5.020683 38 H 6.590703 6.965190 6.178644 4.797175 4.385405 39 H 4.969621 5.031597 4.124093 2.871660 2.463923 40 H 4.465888 4.923817 4.471412 3.402747 3.549150 11 12 13 14 15 11 H 0.000000 12 H 2.482840 0.000000 13 H 4.289430 2.483456 0.000000 14 H 4.943240 4.316905 2.513579 0.000000 15 O 4.862977 6.066317 5.723965 3.939397 0.000000 16 C 5.422711 6.383213 5.892523 4.163178 1.400974 17 C 6.428634 7.670989 7.373751 5.681389 2.389885 18 H 6.103190 7.641654 7.696008 6.224778 2.658043 19 H 7.177656 8.450512 8.013818 6.083972 2.667572 20 H 7.050005 8.120184 7.749192 6.151737 3.342651 21 H 6.097904 6.704086 5.795329 3.808211 2.045424 22 H 4.814656 5.662079 5.350720 4.039413 2.074236 23 C 6.619517 7.639753 6.916818 4.766442 2.986587 24 C 7.512403 8.615056 7.992962 5.973264 4.391119 25 C 8.920293 10.048042 9.306424 7.123419 5.301602 26 H 9.615299 10.761972 10.071872 7.972034 6.296431 27 H 9.342688 10.259587 9.263080 6.950938 5.475335 28 H 9.012742 10.330957 9.723839 7.529975 5.140277 29 O 7.233439 8.654509 8.440427 6.695379 4.723307 30 C 6.981593 8.275369 8.172170 6.722988 5.421091 31 C 7.821806 8.732596 8.245362 6.675785 6.059693 32 O 7.744192 8.531975 7.743873 5.856037 5.242798 33 H 7.654293 8.328799 7.810835 6.469151 6.459956 34 H 8.873449 9.821362 9.319558 7.709125 6.973967 35 H 5.940068 7.232008 7.278293 6.041735 4.952235 36 H 7.520908 8.960856 9.060403 7.742180 6.276243 37 H 7.168908 7.889058 6.823832 4.478778 3.341707 38 H 6.796370 8.034379 7.454961 5.304557 2.641413 39 H 4.648692 6.030686 5.942908 4.406690 2.504890 40 H 5.244771 5.917808 5.234106 3.504178 3.364069 16 17 18 19 20 16 C 0.000000 17 C 1.524784 0.000000 18 H 2.172935 1.094514 0.000000 19 H 2.163900 1.093553 1.768788 0.000000 20 H 2.171517 1.096632 1.774880 1.776684 0.000000 21 H 1.097000 2.169875 3.083190 2.508285 2.523726 22 H 1.106423 2.157557 2.525192 3.070690 2.482089 23 C 4.099258 4.766317 5.116687 4.347774 5.736324 24 C 5.570704 6.105336 6.341508 5.584639 7.105757 25 C 6.296680 6.566792 6.869084 5.826514 7.495335 26 H 7.347975 7.611067 7.855629 6.868007 8.555032 27 H 6.309795 6.630632 7.095222 5.854003 7.466236 28 H 6.057698 6.081312 6.310934 5.258192 6.998996 29 O 6.029035 6.444753 6.435051 5.999436 7.514304 30 C 6.794864 7.416386 7.373781 7.111606 8.491514 31 C 7.355896 8.105073 8.245992 7.735920 9.130684 32 O 6.424373 7.189199 7.485220 6.760172 8.159085 33 H 7.744977 8.649393 8.808138 8.381969 9.654386 34 H 8.251406 8.895787 9.033157 8.431420 9.921253 35 H 6.345521 7.098937 7.014240 6.953840 8.165546 36 H 7.659312 8.172774 8.022872 7.855784 9.263098 37 H 4.187423 4.941524 5.499083 4.484363 5.786318 38 H 3.650479 4.002545 4.305895 3.457178 4.995075 39 H 3.897679 4.736327 4.723265 4.743544 5.775224 40 H 4.555834 5.686192 5.951558 5.653783 6.616624 21 22 23 24 25 21 H 0.000000 22 H 1.772888 0.000000 23 C 4.101595 4.956885 0.000000 24 C 5.615082 6.420550 1.522893 0.000000 25 C 6.242972 7.273156 2.529737 1.525194 0.000000 26 H 7.318896 8.302856 3.472851 2.160788 1.092155 27 H 6.068297 7.314381 2.743872 2.156383 1.091076 28 H 6.102099 7.075338 2.807119 2.157602 1.091524 29 O 6.317312 6.790312 2.471750 1.446295 2.388997 30 C 7.088469 7.411804 3.309206 2.322945 3.460229 31 C 7.431869 8.018448 3.491955 2.326907 3.275997 32 O 6.353364 7.171902 2.428988 1.443962 2.424327 33 H 7.788548 8.301539 4.112185 3.208566 4.260140 34 H 8.307268 8.974668 4.255888 2.872517 3.346074 35 H 6.704261 6.827298 3.352313 2.834721 4.205993 36 H 8.032412 8.257868 4.297326 3.217883 4.091316 37 H 3.898052 5.071293 1.093692 2.139079 2.768993 38 H 3.779471 4.613927 1.093005 2.129740 2.694749 39 H 4.341848 4.376604 2.167256 2.908636 4.276295 40 H 4.604559 5.015463 2.156842 2.813184 4.246121 26 27 28 29 30 26 H 0.000000 27 H 1.779397 0.000000 28 H 1.775513 1.774144 0.000000 29 O 2.633793 3.344103 2.635162 0.000000 30 C 3.457239 4.303496 3.947158 1.419057 0.000000 31 C 3.108753 3.850952 4.113899 2.295966 1.522214 32 O 2.634975 2.727054 3.367939 2.298826 2.301276 33 H 4.128756 4.699244 5.139261 3.240915 2.201309 34 H 2.819218 3.938873 4.196620 2.773077 2.177001 35 H 4.393444 4.959212 4.643941 2.080838 1.095248 36 H 3.867024 5.034292 4.462460 2.046444 1.092391 37 H 3.741909 2.533906 3.182063 3.393935 4.142328 38 H 3.716369 2.976532 2.525066 2.760981 3.882212 39 H 4.998276 4.783142 4.414597 2.806482 3.078119 40 H 4.911231 4.466986 4.767994 3.308056 3.230375 31 32 33 34 35 31 C 0.000000 32 O 1.416413 0.000000 33 H 1.092124 2.045009 0.000000 34 H 1.099817 2.082754 1.785744 0.000000 35 H 2.175340 2.775888 2.427245 3.063581 0.000000 36 H 2.200476 3.242850 2.795825 2.422758 1.787457 37 H 3.971690 2.665334 4.486491 4.677288 4.215491 38 H 4.318728 3.356043 5.049830 4.981390 3.962792 39 H 3.890468 3.500699 4.234203 4.868458 2.462439 40 H 3.315767 2.693449 3.350054 4.379450 2.684779 36 37 38 39 40 36 H 0.000000 37 H 5.167454 0.000000 38 H 4.734117 1.755054 0.000000 39 H 3.929406 3.045333 2.469629 0.000000 40 H 4.276815 2.510370 3.052716 1.773512 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470536 -0.124560 -0.049522 2 6 0 -0.871709 0.505095 -0.551206 3 8 0 -0.866903 0.909768 -1.774251 4 6 0 -2.039657 -0.468239 -0.201539 5 6 0 -2.757273 -1.045562 -1.247837 6 6 0 -3.795608 -1.941182 -1.002001 7 6 0 -4.138418 -2.274852 0.306051 8 6 0 -3.433445 -1.699065 1.361585 9 6 0 -2.394957 -0.806543 1.106890 10 1 0 -1.864250 -0.341230 1.929107 11 1 0 -3.700139 -1.941898 2.386226 12 1 0 -4.948805 -2.969896 0.502468 13 1 0 -4.342871 -2.378639 -1.832229 14 1 0 -2.475229 -0.749609 -2.252057 15 8 0 -1.038536 1.667989 0.506563 16 6 0 -1.948783 2.649523 0.093323 17 6 0 -1.660346 3.952709 0.830532 18 1 0 -1.728245 3.814641 1.914178 19 1 0 -0.651394 4.305676 0.599686 20 1 0 -2.375211 4.731575 0.539090 21 1 0 -1.862704 2.791185 -0.991080 22 1 0 -2.990389 2.338846 0.299984 23 6 0 1.654432 0.761648 -0.413314 24 6 0 3.040602 0.184709 -0.158604 25 6 0 4.147916 1.183199 -0.479684 26 1 0 5.126390 0.715912 -0.349175 27 1 0 4.049923 1.528016 -1.510191 28 1 0 4.077929 2.044790 0.186791 29 8 0 3.229048 -0.228341 1.214584 30 6 0 3.184351 -1.645823 1.264265 31 6 0 3.712972 -2.042341 -0.107036 32 8 0 3.227604 -1.010403 -0.947123 33 1 0 3.323155 -2.996327 -0.468545 34 1 0 4.812239 -2.076002 -0.115683 35 1 0 2.159761 -2.002082 1.415468 36 1 0 3.814833 -1.982751 2.090273 37 1 0 1.570016 1.008850 -1.475354 38 1 0 1.576599 1.703053 0.136555 39 1 0 0.429371 -0.292993 1.030277 40 1 0 0.565643 -1.095517 -0.545391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164903 0.2233532 0.1823014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02642 -19.02607 -18.93737 -18.86298 -10.16381 Alpha occ. eigenvalues -- -10.12765 -10.12429 -10.09071 -10.05955 -10.05265 Alpha occ. eigenvalues -- -10.05220 -10.05115 -10.04963 -10.03974 -10.03290 Alpha occ. eigenvalues -- -10.03163 -10.03046 -10.02428 -10.01112 -0.98327 Alpha occ. eigenvalues -- -0.89146 -0.84863 -0.77658 -0.72651 -0.69944 Alpha occ. eigenvalues -- -0.62990 -0.61773 -0.61727 -0.60887 -0.59957 Alpha occ. eigenvalues -- -0.53729 -0.52644 -0.48152 -0.47602 -0.46038 Alpha occ. eigenvalues -- -0.45386 -0.41724 -0.40821 -0.39185 -0.37739 Alpha occ. eigenvalues -- -0.36846 -0.33722 -0.33032 -0.32373 -0.32235 Alpha occ. eigenvalues -- -0.32052 -0.31737 -0.30068 -0.29448 -0.29169 Alpha occ. eigenvalues -- -0.29040 -0.28969 -0.26640 -0.26472 -0.24755 Alpha occ. eigenvalues -- -0.24385 -0.24141 -0.23775 -0.23169 -0.22209 Alpha occ. eigenvalues -- -0.21565 -0.21083 -0.19804 -0.18894 -0.17104 Alpha occ. eigenvalues -- -0.15784 -0.15113 -0.12969 -0.11937 -0.09212 Alpha occ. eigenvalues -- -0.06295 -0.04435 Alpha virt. eigenvalues -- 0.08394 0.09589 0.09910 0.10855 0.11118 Alpha virt. eigenvalues -- 0.11353 0.11503 0.11807 0.11999 0.12719 Alpha virt. eigenvalues -- 0.13267 0.13859 0.14070 0.14296 0.14803 Alpha virt. eigenvalues -- 0.15467 0.15976 0.16209 0.16594 0.16888 Alpha virt. eigenvalues -- 0.17358 0.17712 0.18123 0.18768 0.18899 Alpha virt. eigenvalues -- 0.19673 0.20407 0.20560 0.21091 0.21807 Alpha virt. eigenvalues -- 0.22128 0.22277 0.22721 0.23058 0.23724 Alpha virt. eigenvalues -- 0.23887 0.24277 0.24510 0.24877 0.25011 Alpha virt. eigenvalues -- 0.25665 0.26134 0.26325 0.26667 0.26971 Alpha virt. eigenvalues -- 0.27253 0.27490 0.27685 0.27823 0.28286 Alpha virt. eigenvalues -- 0.28454 0.29443 0.29624 0.29978 0.30162 Alpha virt. eigenvalues -- 0.30254 0.30775 0.30925 0.31209 0.31992 Alpha virt. eigenvalues -- 0.32318 0.32497 0.32725 0.32804 0.33457 Alpha virt. eigenvalues -- 0.33588 0.34102 0.34404 0.34753 0.35056 Alpha virt. eigenvalues -- 0.35109 0.35834 0.35935 0.35989 0.36413 Alpha virt. eigenvalues -- 0.36953 0.37487 0.37575 0.38022 0.38245 Alpha virt. eigenvalues -- 0.38806 0.39201 0.39712 0.39926 0.40388 Alpha virt. eigenvalues -- 0.41110 0.41375 0.41412 0.41765 0.42017 Alpha virt. eigenvalues -- 0.42779 0.43402 0.43626 0.44055 0.44481 Alpha virt. eigenvalues -- 0.45102 0.45638 0.46005 0.46448 0.46850 Alpha virt. eigenvalues -- 0.47609 0.48287 0.48430 0.48498 0.49607 Alpha virt. eigenvalues -- 0.50129 0.50581 0.52076 0.52764 0.53203 Alpha virt. eigenvalues -- 0.53643 0.54395 0.55434 0.56179 0.56502 Alpha virt. eigenvalues -- 0.57327 0.57844 0.58645 0.59064 0.59417 Alpha virt. eigenvalues -- 0.59770 0.60326 0.61579 0.62050 0.62248 Alpha virt. eigenvalues -- 0.62789 0.63722 0.63896 0.64231 0.64516 Alpha virt. eigenvalues -- 0.65640 0.66370 0.66667 0.67344 0.67841 Alpha virt. eigenvalues -- 0.67994 0.68517 0.69419 0.70134 0.70193 Alpha virt. eigenvalues -- 0.70627 0.71754 0.71863 0.72439 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0.000045 0.000235 -0.000021 -0.000970 0.042558 6 C -0.000510 -0.000001 0.000019 -0.000004 -0.000206 0.003821 7 C 0.000072 0.000001 -0.000001 0.000001 -0.000076 -0.001009 8 C -0.002181 -0.000007 0.000007 -0.000004 0.000117 0.000078 9 C 0.054785 -0.000059 -0.000068 -0.000046 -0.003026 -0.057616 10 H 0.000052 0.000000 -0.000000 0.000000 0.000038 0.000201 11 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000026 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 13 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000004 14 H -0.000331 0.000000 0.000000 0.000000 0.000003 0.000175 15 O 0.012649 -0.000003 0.000042 -0.000080 -0.000462 -0.003647 16 C -0.026244 0.000008 -0.000107 0.000265 0.004009 -0.002722 17 C 0.003951 0.000004 0.000043 -0.000217 -0.000145 -0.000506 18 H -0.000022 -0.000000 0.000000 0.000001 -0.000001 0.000017 19 H 0.000921 -0.000000 -0.000000 -0.000000 -0.000011 -0.000064 20 H -0.000039 0.000000 -0.000000 -0.000000 0.000000 0.000006 21 H -0.000107 -0.000000 0.000001 0.000000 0.000001 0.000091 22 H 0.000457 -0.000000 -0.000000 -0.000000 -0.000010 -0.000061 23 C 0.000744 0.061635 0.015127 -0.005573 0.010133 0.494506 24 C -1.430466 -0.127646 -0.079744 0.021851 0.330137 -0.549378 25 C 7.926801 0.435883 0.433275 0.360411 -0.191778 -0.038569 26 H 0.435883 0.590663 -0.029068 -0.029147 -0.006452 -0.002310 27 H 0.433275 -0.029068 0.556302 -0.030249 0.010892 0.002247 28 H 0.360411 -0.029147 -0.030249 0.556190 -0.002894 -0.000823 29 O -0.191778 -0.006452 0.010892 -0.002894 8.092605 0.273934 30 C -0.038569 -0.002310 0.002247 -0.000823 0.273934 5.418822 31 C -0.135821 0.003829 -0.001508 0.001298 -0.106496 -0.155372 32 O -0.213339 -0.006510 -0.005622 0.010813 -0.029877 -0.093747 33 H -0.014512 -0.000107 -0.000025 0.000075 0.009442 -0.028386 34 H 0.051413 0.001048 0.000298 -0.000417 -0.003158 -0.049761 35 H -0.026699 -0.000069 0.000100 0.000055 -0.045403 0.483342 36 H 0.009494 0.000083 -0.000009 -0.000085 -0.046065 0.344343 37 H -0.030628 -0.000113 0.000728 0.000030 0.009740 -0.012682 38 H 0.018761 0.000164 0.000402 0.000096 -0.008185 0.004489 39 H -0.008310 0.000011 -0.000026 -0.000024 0.010737 -0.022948 40 H 0.010598 0.000008 0.000011 0.000020 -0.006882 -0.007768 31 32 33 34 35 36 1 C 0.292246 0.101697 -0.020011 0.018632 -0.027155 0.019987 2 C 0.083121 0.028726 -0.006266 0.003667 -0.017984 0.004192 3 O -0.000493 -0.000298 0.000018 0.000013 0.000018 0.000006 4 C 0.003468 0.003217 -0.000302 0.000682 0.002581 0.000199 5 C -0.018088 0.012008 0.000993 0.000177 0.005535 -0.000385 6 C -0.001938 0.001395 -0.000004 0.000033 0.000225 0.000006 7 C 0.000152 -0.000244 0.000022 -0.000005 0.000138 -0.000006 8 C -0.002244 0.000531 0.000030 0.000048 0.000408 0.000086 9 C 0.014850 -0.011442 -0.000899 -0.000034 -0.005936 0.000453 10 H 0.000440 0.000046 -0.000001 -0.000000 -0.000065 0.000004 11 H -0.000002 0.000000 0.000000 -0.000000 0.000001 -0.000000 12 H -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000013 0.000026 0.000001 -0.000000 0.000001 -0.000000 15 O 0.001424 -0.000765 -0.000004 0.000007 -0.000103 0.000029 16 C 0.005851 0.001385 -0.000009 -0.000010 -0.000375 0.000083 17 C 0.000250 -0.000172 -0.000006 0.000004 -0.000035 0.000003 18 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 19 H -0.000008 0.000000 0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000025 0.000001 -0.000000 0.000000 0.000000 -0.000000 22 H -0.000026 -0.000005 -0.000000 -0.000000 0.000000 -0.000000 23 C -0.557712 -0.287733 0.071242 -0.019602 0.125673 -0.035870 24 C -0.126522 0.538770 -0.016819 -0.056788 -0.062556 0.001835 25 C -0.135821 -0.213339 -0.014512 0.051413 -0.026699 0.009494 26 H 0.003829 -0.006510 -0.000107 0.001048 -0.000069 0.000083 27 H -0.001508 -0.005622 -0.000025 0.000298 0.000100 -0.000009 28 H 0.001298 0.010813 0.000075 -0.000417 0.000055 -0.000085 29 O -0.106496 -0.029877 0.009442 -0.003158 -0.045403 -0.046065 30 C -0.155372 -0.093747 -0.028386 -0.049761 0.483342 0.344343 31 C 5.566417 0.276090 0.393392 0.437830 -0.093454 0.022114 32 O 0.276090 8.088097 -0.041199 -0.084870 -0.010975 0.011145 33 H 0.393392 -0.041199 0.621215 -0.061120 -0.004462 0.004527 34 H 0.437830 -0.084870 -0.061120 0.688140 0.007138 -0.009789 35 H -0.093454 -0.010975 -0.004462 0.007138 0.609092 -0.056597 36 H 0.022114 0.011145 0.004527 -0.009789 -0.056597 0.647613 37 H 0.012807 -0.003827 -0.000135 0.000013 -0.000180 0.000092 38 H -0.002252 0.008955 -0.000004 0.000087 -0.000220 0.000013 39 H 0.010701 -0.002903 -0.000065 0.000008 -0.000376 0.000492 40 H -0.007745 -0.002677 0.000639 0.000007 -0.001256 0.000079 37 38 39 40 1 C -0.123402 -0.015799 0.304304 0.392216 2 C 0.113345 -0.064082 0.070411 -0.082433 3 O -0.009516 0.007888 0.007521 0.001627 4 C 0.034476 0.012994 -0.062682 0.035840 5 C -0.023309 0.016836 -0.074812 0.030609 6 C -0.000997 0.000606 -0.007251 -0.009162 7 C -0.000119 -0.000113 0.003131 0.005333 8 C 0.000845 0.000044 0.016694 0.000472 9 C 0.015263 -0.027980 0.154306 0.002809 10 H -0.000009 0.000053 0.002471 0.000380 11 H -0.000000 0.000000 -0.000031 -0.000003 12 H 0.000000 -0.000000 0.000001 -0.000001 13 H -0.000000 -0.000000 0.000001 0.000008 14 H -0.000014 0.000022 -0.000075 -0.000351 15 O 0.003641 -0.006563 0.013306 0.007684 16 C 0.002819 0.002845 0.012900 -0.004472 17 C 0.002689 -0.003084 0.000916 0.000358 18 H -0.000000 -0.000084 0.000034 0.000001 19 H -0.000020 0.001198 0.000005 0.000006 20 H -0.000002 -0.000043 -0.000007 -0.000002 21 H 0.000084 -0.000086 -0.000126 -0.000002 22 H 0.000009 -0.000027 0.000105 0.000038 23 C 0.401394 0.480457 -0.131402 -0.053114 24 C -0.057022 -0.101686 0.021550 0.019430 25 C -0.030628 0.018761 -0.008310 0.010598 26 H -0.000113 0.000164 0.000011 0.000008 27 H 0.000728 0.000402 -0.000026 0.000011 28 H 0.000030 0.000096 -0.000024 0.000020 29 O 0.009740 -0.008185 0.010737 -0.006882 30 C -0.012682 0.004489 -0.022948 -0.007768 31 C 0.012807 -0.002252 0.010701 -0.007745 32 O -0.003827 0.008955 -0.002903 -0.002677 33 H -0.000135 -0.000004 -0.000065 0.000639 34 H 0.000013 0.000087 0.000008 0.000007 35 H -0.000180 -0.000220 -0.000376 -0.001256 36 H 0.000092 0.000013 0.000492 0.000079 37 H 0.547774 -0.043124 0.009437 -0.007191 38 H -0.043124 0.591956 -0.008895 0.008969 39 H 0.009437 -0.008895 0.643312 -0.050816 40 H -0.007191 0.008969 -0.050816 0.612111 Mulliken charges: 1 1 C 0.063367 2 C -0.115306 3 O -0.719874 4 C 0.429410 5 C -0.058638 6 C -0.225177 7 C -0.129711 8 C -0.263456 9 C -0.401257 10 H 0.097481 11 H 0.049383 12 H 0.047604 13 H 0.051409 14 H 0.109967 15 O -0.329535 16 C 0.333132 17 C -0.595639 18 H 0.096074 19 H 0.102231 20 H 0.083837 21 H 0.134631 22 H 0.060698 23 C -0.225970 24 C 0.104009 25 C -0.417021 26 H 0.102707 27 H 0.128362 28 H 0.127038 29 O -0.329649 30 C 0.047163 31 C 0.083362 32 O -0.286700 33 H 0.092740 34 H 0.076307 35 H 0.119591 36 H 0.081924 37 H 0.157103 38 H 0.125387 39 H 0.088393 40 H 0.104621 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256381 2 C -0.115306 3 O -0.719874 4 C 0.429410 5 C 0.051329 6 C -0.173768 7 C -0.082107 8 C -0.214073 9 C -0.303776 15 O -0.329535 16 C 0.528462 17 C -0.313497 23 C 0.056520 24 C 0.104009 25 C -0.058914 29 O -0.329649 30 C 0.248678 31 C 0.252409 32 O -0.286700 Electronic spatial extent (au): = 6316.9803 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2664 Y= -3.6470 Z= 3.2261 Tot= 6.4738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.6086 YY= -131.4876 ZZ= -133.3757 XY= -1.1450 XZ= -1.1654 YZ= -0.7788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4513 YY= 4.6697 ZZ= 2.7816 XY= -1.1450 XZ= -1.1654 YZ= -0.7788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.9942 YYY= -22.2476 ZZZ= 18.7990 XYY= 47.9739 XXY= -5.0419 XXZ= -0.7387 XZZ= 7.4456 YZZ= -13.6102 YYZ= -3.7701 XYZ= -10.7593 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6128.8451 YYYY= -2542.4749 ZZZZ= -829.2649 XXXY= -96.8377 XXXZ= 35.2886 YYYX= -45.9292 YYYZ= -32.6725 ZZZX= -4.4744 ZZZY= 6.4744 XXYY= -1363.8499 XXZZ= -1134.7637 YYZZ= -549.9974 XXYZ= -28.8935 YYXZ= 27.3613 ZZXY= 9.2866 N-N= 1.497244390112D+03 E-N=-5.081360250738D+03 KE= 8.817927714876D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H21O4(1-)\ESSELMAN\3 1-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C15H21O4(-1) conformer 2\\-1,1\C,0.0732467822,-0.1571194392,0.024408494\C,0.0384515011,-0.337 9976471,1.5787088025\O,1.1901089752,-0.4364073579,2.1475873073\C,-0.88 65073329,0.7609915152,2.187332853\C,-0.3183240785,1.7112647846,3.03418 75623\C,-1.0859076001,2.7321709407,3.5903139494\C,-2.447159943,2.81854 19254,3.3085574742\C,-3.0291453471,1.8703713612,2.4689527758\C,-2.2539 150505,0.8544346617,1.9150483617\H,-2.712925575,0.104039962,1.28225718 74\H,-4.0923981541,1.9200673491,2.2521441445\H,-3.0498372879,3.6105158 522,3.7420913722\H,-0.6232072508,3.461742181,4.248932344\H,0.739569485 8,1.6031040254,3.2457450361\O,-0.8391377331,-1.6489343238,1.6802480406 \C,-0.7286290704,-2.2794817388,2.9264127343\C,-1.109509093,-3.74940038 5,2.7877196287\H,-2.1294111726,-3.856795689,2.4053224417\H,-0.43472445 54,-4.253585457,2.0903516328\H,-1.051490558,-4.2599217551,3.7565350141 \H,0.3000315402,-2.1793463913,3.2941615759\H,-1.3901592722,-1.80242995 66,3.6740561047\C,1.0068483144,-1.1738715896,-0.6189592208\C,1.2886587 265,-0.99494868,-2.1048163836\C,2.1655587508,-2.1109695463,-2.66317259 71\H,2.401389239,-1.9163235066,-3.7116470492\H,3.0935446387,-2.1748782 349,-2.092905805\H,1.6432686054,-3.0667602208,-2.5917388289\O,0.082112 7324,-0.966587931,-2.9018180954\C,-0.1562936611,0.373579267,-3.3028628 487\C,1.2497187477,0.9519642055,-3.3785939727\O,1.9286489896,0.2791041 086,-2.333348171\H,1.2933280986,2.0260460826,-3.185770475\H,1.71491496 08,0.7418150701,-4.3527737572\H,-0.7664406349,0.902959727,-2.563238553 4\H,-0.6758429533,0.3595861324,-4.2636909123\H,1.9568381015,-1.1410211 572,-0.07803116\H,0.5959598589,-2.1762344462,-0.4737046743\H,-0.935718 6336,-0.2408075568,-0.3891296636\H,0.4391862977,0.8567664818,-0.164829 0401\\Version=ES64L-G16RevC.01\State=1-A\HF=-885.4241193\RMSD=9.338e-0 9\RMSF=1.116e-05\Dipole=-0.6135326,0.6890982,-2.3740202\Quadrupole=1.4 42602,2.2473043,-3.6899064,0.3427947,2.4793519,-2.9466855\PG=C01 [X(C1 5H21O4)]\\@ The archive entry for this job was punched. LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 17 hours 17 minutes 12.6 seconds. Elapsed time: 0 days 1 hours 5 minutes 9.5 seconds. File lengths (MBytes): RWF= 245 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 16:47:56 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" ------------------------ C15H21O4(-1) conformer 2 ------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0732467822,-0.1571194392,0.024408494 C,0,0.0384515011,-0.3379976471,1.5787088025 O,0,1.1901089752,-0.4364073579,2.1475873073 C,0,-0.8865073329,0.7609915152,2.187332853 C,0,-0.3183240785,1.7112647846,3.0341875623 C,0,-1.0859076001,2.7321709407,3.5903139494 C,0,-2.447159943,2.8185419254,3.3085574742 C,0,-3.0291453471,1.8703713612,2.4689527758 C,0,-2.2539150505,0.8544346617,1.9150483617 H,0,-2.712925575,0.104039962,1.2822571874 H,0,-4.0923981541,1.9200673491,2.2521441445 H,0,-3.0498372879,3.6105158522,3.7420913722 H,0,-0.6232072508,3.461742181,4.248932344 H,0,0.7395694858,1.6031040254,3.2457450361 O,0,-0.8391377331,-1.6489343238,1.6802480406 C,0,-0.7286290704,-2.2794817388,2.9264127343 C,0,-1.109509093,-3.749400385,2.7877196287 H,0,-2.1294111726,-3.856795689,2.4053224417 H,0,-0.4347244554,-4.253585457,2.0903516328 H,0,-1.051490558,-4.2599217551,3.7565350141 H,0,0.3000315402,-2.1793463913,3.2941615759 H,0,-1.3901592722,-1.8024299566,3.6740561047 C,0,1.0068483144,-1.1738715896,-0.6189592208 C,0,1.2886587265,-0.99494868,-2.1048163836 C,0,2.1655587508,-2.1109695463,-2.6631725971 H,0,2.401389239,-1.9163235066,-3.7116470492 H,0,3.0935446387,-2.1748782349,-2.092905805 H,0,1.6432686054,-3.0667602208,-2.5917388289 O,0,0.0821127324,-0.966587931,-2.9018180954 C,0,-0.1562936611,0.373579267,-3.3028628487 C,0,1.2497187477,0.9519642055,-3.3785939727 O,0,1.9286489896,0.2791041086,-2.333348171 H,0,1.2933280986,2.0260460826,-3.185770475 H,0,1.7149149608,0.7418150701,-4.3527737572 H,0,-0.7664406349,0.902959727,-2.5632385534 H,0,-0.6758429533,0.3595861324,-4.2636909123 H,0,1.9568381015,-1.1410211572,-0.07803116 H,0,0.5959598589,-2.1762344462,-0.4737046743 H,0,-0.9357186336,-0.2408075568,-0.3891296636 H,0,0.4391862977,0.8567664818,-0.1648290401 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5652 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,40) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2883 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.56 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5808 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3939 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3974 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3928 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3938 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3928 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0836 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.401 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.5248 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.097 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.1064 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0945 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0966 calculate D2E/DX2 analytically ! ! R26 R(23,24) 1.5229 calculate D2E/DX2 analytically ! ! R27 R(23,37) 1.0937 calculate D2E/DX2 analytically ! ! R28 R(23,38) 1.093 calculate D2E/DX2 analytically ! ! R29 R(24,25) 1.5252 calculate D2E/DX2 analytically ! ! R30 R(24,29) 1.4463 calculate D2E/DX2 analytically ! ! R31 R(24,32) 1.444 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.0922 calculate D2E/DX2 analytically ! ! R33 R(25,27) 1.0911 calculate D2E/DX2 analytically ! ! R34 R(25,28) 1.0915 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.4191 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.5222 calculate D2E/DX2 analytically ! ! R37 R(30,35) 1.0952 calculate D2E/DX2 analytically ! ! R38 R(30,36) 1.0924 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.4164 calculate D2E/DX2 analytically ! ! R40 R(31,33) 1.0921 calculate D2E/DX2 analytically ! ! R41 R(31,34) 1.0998 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 110.8543 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 110.2522 calculate D2E/DX2 analytically ! ! A3 A(2,1,40) 106.6313 calculate D2E/DX2 analytically ! ! A4 A(23,1,39) 110.7774 calculate D2E/DX2 analytically ! ! A5 A(23,1,40) 109.9064 calculate D2E/DX2 analytically ! ! A6 A(39,1,40) 108.3005 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.3072 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.614 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 99.9018 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 114.3035 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 113.8639 calculate D2E/DX2 analytically ! ! A12 A(4,2,15) 103.2959 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 118.3978 calculate D2E/DX2 analytically ! ! A14 A(2,4,9) 123.4545 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.1424 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.1666 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 116.631 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 122.1956 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2123 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.9671 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 119.8202 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.1944 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.4687 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.3357 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.2225 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.8555 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.9204 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 121.0604 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 118.8154 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.1048 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 112.7419 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 109.4674 calculate D2E/DX2 analytically ! ! A33 A(15,16,21) 109.3337 calculate D2E/DX2 analytically ! ! A34 A(15,16,22) 111.0904 calculate D2E/DX2 analytically ! ! A35 A(17,16,21) 110.6538 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 109.1331 calculate D2E/DX2 analytically ! ! A37 A(21,16,22) 107.1437 calculate D2E/DX2 analytically ! ! A38 A(16,17,18) 111.047 calculate D2E/DX2 analytically ! ! A39 A(16,17,19) 110.3853 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 110.8064 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 107.8757 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 108.1964 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 108.4272 calculate D2E/DX2 analytically ! ! A44 A(1,23,24) 116.563 calculate D2E/DX2 analytically ! ! A45 A(1,23,37) 107.6672 calculate D2E/DX2 analytically ! ! A46 A(1,23,38) 109.006 calculate D2E/DX2 analytically ! ! A47 A(24,23,37) 108.5599 calculate D2E/DX2 analytically ! ! A48 A(24,23,38) 107.8769 calculate D2E/DX2 analytically ! ! A49 A(37,23,38) 106.7591 calculate D2E/DX2 analytically ! ! A50 A(23,24,25) 112.1857 calculate D2E/DX2 analytically ! ! A51 A(23,24,29) 112.6805 calculate D2E/DX2 analytically ! ! A52 A(23,24,32) 109.883 calculate D2E/DX2 analytically ! ! A53 A(25,24,29) 106.9925 calculate D2E/DX2 analytically ! ! A54 A(25,24,32) 109.4423 calculate D2E/DX2 analytically ! ! A55 A(29,24,32) 105.3806 calculate D2E/DX2 analytically ! ! A56 A(24,25,26) 110.1932 calculate D2E/DX2 analytically ! ! A57 A(24,25,27) 109.9086 calculate D2E/DX2 analytically ! ! A58 A(24,25,28) 109.9784 calculate D2E/DX2 analytically ! ! A59 A(26,25,27) 109.1805 calculate D2E/DX2 analytically ! ! A60 A(26,25,28) 108.7965 calculate D2E/DX2 analytically ! ! A61 A(27,25,28) 108.7523 calculate D2E/DX2 analytically ! ! A62 A(24,29,30) 108.3253 calculate D2E/DX2 analytically ! ! A63 A(29,30,31) 102.5752 calculate D2E/DX2 analytically ! ! A64 A(29,30,35) 111.052 calculate D2E/DX2 analytically ! ! A65 A(29,30,36) 108.4443 calculate D2E/DX2 analytically ! ! A66 A(31,30,35) 111.377 calculate D2E/DX2 analytically ! ! A67 A(31,30,36) 113.6038 calculate D2E/DX2 analytically ! ! A68 A(35,30,36) 109.5853 calculate D2E/DX2 analytically ! ! A69 A(30,31,32) 103.0339 calculate D2E/DX2 analytically ! ! A70 A(30,31,33) 113.6898 calculate D2E/DX2 analytically ! ! A71 A(30,31,34) 111.2325 calculate D2E/DX2 analytically ! ! A72 A(32,31,33) 108.5279 calculate D2E/DX2 analytically ! ! A73 A(32,31,34) 111.1087 calculate D2E/DX2 analytically ! ! A74 A(33,31,34) 109.1122 calculate D2E/DX2 analytically ! ! A75 A(24,32,31) 108.8743 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) 48.0578 calculate D2E/DX2 analytically ! ! D2 D(23,1,2,4) 177.8237 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,15) -74.4099 calculate D2E/DX2 analytically ! ! D4 D(39,1,2,3) 171.0945 calculate D2E/DX2 analytically ! ! D5 D(39,1,2,4) -59.1396 calculate D2E/DX2 analytically ! ! D6 D(39,1,2,15) 48.6269 calculate D2E/DX2 analytically ! ! D7 D(40,1,2,3) -71.5497 calculate D2E/DX2 analytically ! ! D8 D(40,1,2,4) 58.2162 calculate D2E/DX2 analytically ! ! D9 D(40,1,2,15) 165.9827 calculate D2E/DX2 analytically ! ! D10 D(2,1,23,24) -171.847 calculate D2E/DX2 analytically ! ! D11 D(2,1,23,37) -49.6578 calculate D2E/DX2 analytically ! ! D12 D(2,1,23,38) 65.7958 calculate D2E/DX2 analytically ! ! D13 D(39,1,23,24) 65.4203 calculate D2E/DX2 analytically ! ! D14 D(39,1,23,37) -172.3906 calculate D2E/DX2 analytically ! ! D15 D(39,1,23,38) -56.9369 calculate D2E/DX2 analytically ! ! D16 D(40,1,23,24) -54.2216 calculate D2E/DX2 analytically ! ! D17 D(40,1,23,37) 67.9676 calculate D2E/DX2 analytically ! ! D18 D(40,1,23,38) -176.5788 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) -115.8636 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) 63.2864 calculate D2E/DX2 analytically ! ! D21 D(3,2,4,5) 14.4544 calculate D2E/DX2 analytically ! ! D22 D(3,2,4,9) -166.3957 calculate D2E/DX2 analytically ! ! D23 D(15,2,4,5) 138.7075 calculate D2E/DX2 analytically ! ! D24 D(15,2,4,9) -42.1426 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,16) 162.633 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,16) 39.1476 calculate D2E/DX2 analytically ! ! D27 D(4,2,15,16) -85.3925 calculate D2E/DX2 analytically ! ! D28 D(2,4,5,6) 178.8389 calculate D2E/DX2 analytically ! ! D29 D(2,4,5,14) -2.0851 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,6) -0.3568 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,14) 178.7192 calculate D2E/DX2 analytically ! ! D32 D(2,4,9,8) -178.9231 calculate D2E/DX2 analytically ! ! D33 D(2,4,9,10) 2.6788 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,8) 0.2289 calculate D2E/DX2 analytically ! ! D35 D(5,4,9,10) -178.1692 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.1464 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 179.9208 calculate D2E/DX2 analytically ! ! D38 D(14,5,6,7) -178.8775 calculate D2E/DX2 analytically ! ! D39 D(14,5,6,13) 0.8968 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 0.1986 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,12) 179.8092 calculate D2E/DX2 analytically ! ! D42 D(13,6,7,8) -179.5761 calculate D2E/DX2 analytically ! ! D43 D(13,6,7,12) 0.0345 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) -0.3246 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,11) 179.2186 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,9) -179.9358 calculate D2E/DX2 analytically ! ! D47 D(12,7,8,11) -0.3926 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 0.11 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) 178.4876 calculate D2E/DX2 analytically ! ! D50 D(11,8,9,4) -179.4328 calculate D2E/DX2 analytically ! ! D51 D(11,8,9,10) -1.0553 calculate D2E/DX2 analytically ! ! D52 D(2,15,16,17) -157.514 calculate D2E/DX2 analytically ! ! D53 D(2,15,16,21) -36.1491 calculate D2E/DX2 analytically ! ! D54 D(2,15,16,22) 81.8937 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,18) -58.4972 calculate D2E/DX2 analytically ! ! D56 D(15,16,17,19) 61.0978 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,20) -178.7731 calculate D2E/DX2 analytically ! ! D58 D(21,16,17,18) -179.0616 calculate D2E/DX2 analytically ! ! D59 D(21,16,17,19) -59.4666 calculate D2E/DX2 analytically ! ! D60 D(21,16,17,20) 60.6625 calculate D2E/DX2 analytically ! ! D61 D(22,16,17,18) 63.2793 calculate D2E/DX2 analytically ! ! D62 D(22,16,17,19) -177.1257 calculate D2E/DX2 analytically ! ! D63 D(22,16,17,20) -56.9966 calculate D2E/DX2 analytically ! ! D64 D(1,23,24,25) -176.6081 calculate D2E/DX2 analytically ! ! D65 D(1,23,24,29) -55.7783 calculate D2E/DX2 analytically ! ! D66 D(1,23,24,32) 61.4039 calculate D2E/DX2 analytically ! ! D67 D(37,23,24,25) 61.6709 calculate D2E/DX2 analytically ! ! D68 D(37,23,24,29) -177.4993 calculate D2E/DX2 analytically ! ! D69 D(37,23,24,32) -60.3171 calculate D2E/DX2 analytically ! ! D70 D(38,23,24,25) -53.6633 calculate D2E/DX2 analytically ! ! D71 D(38,23,24,29) 67.1665 calculate D2E/DX2 analytically ! ! D72 D(38,23,24,32) -175.6513 calculate D2E/DX2 analytically ! ! D73 D(23,24,25,26) -176.2716 calculate D2E/DX2 analytically ! ! D74 D(23,24,25,27) -55.9061 calculate D2E/DX2 analytically ! ! D75 D(23,24,25,28) 63.7944 calculate D2E/DX2 analytically ! ! D76 D(29,24,25,26) 59.6691 calculate D2E/DX2 analytically ! ! D77 D(29,24,25,27) -179.9654 calculate D2E/DX2 analytically ! ! D78 D(29,24,25,28) -60.2649 calculate D2E/DX2 analytically ! ! D79 D(32,24,25,26) -54.0327 calculate D2E/DX2 analytically ! ! D80 D(32,24,25,27) 66.3328 calculate D2E/DX2 analytically ! ! D81 D(32,24,25,28) -173.9667 calculate D2E/DX2 analytically ! ! D82 D(23,24,29,30) 105.5208 calculate D2E/DX2 analytically ! ! D83 D(25,24,29,30) -130.7239 calculate D2E/DX2 analytically ! ! D84 D(32,24,29,30) -14.2978 calculate D2E/DX2 analytically ! ! D85 D(23,24,32,31) -130.4326 calculate D2E/DX2 analytically ! ! D86 D(25,24,32,31) 105.9608 calculate D2E/DX2 analytically ! ! D87 D(29,24,32,31) -8.7811 calculate D2E/DX2 analytically ! ! D88 D(24,29,30,31) 29.7826 calculate D2E/DX2 analytically ! ! D89 D(24,29,30,35) -89.2976 calculate D2E/DX2 analytically ! ! D90 D(24,29,30,36) 150.2378 calculate D2E/DX2 analytically ! ! D91 D(29,30,31,32) -34.1593 calculate D2E/DX2 analytically ! ! D92 D(29,30,31,33) -151.4013 calculate D2E/DX2 analytically ! ! D93 D(29,30,31,34) 84.953 calculate D2E/DX2 analytically ! ! D94 D(35,30,31,32) 84.6931 calculate D2E/DX2 analytically ! ! D95 D(35,30,31,33) -32.549 calculate D2E/DX2 analytically ! ! D96 D(35,30,31,34) -156.1947 calculate D2E/DX2 analytically ! ! D97 D(36,30,31,32) -150.982 calculate D2E/DX2 analytically ! ! D98 D(36,30,31,33) 91.776 calculate D2E/DX2 analytically ! ! D99 D(36,30,31,34) -31.8697 calculate D2E/DX2 analytically ! ! D100 D(30,31,32,24) 26.4344 calculate D2E/DX2 analytically ! ! D101 D(33,31,32,24) 147.2672 calculate D2E/DX2 analytically ! ! D102 D(34,31,32,24) -92.7637 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 0.073247 -0.157119 0.024408 2 6 0 0.038452 -0.337998 1.578709 3 8 0 1.190109 -0.436407 2.147587 4 6 0 -0.886507 0.760992 2.187333 5 6 0 -0.318324 1.711265 3.034188 6 6 0 -1.085908 2.732171 3.590314 7 6 0 -2.447160 2.818542 3.308557 8 6 0 -3.029145 1.870371 2.468953 9 6 0 -2.253915 0.854435 1.915048 10 1 0 -2.712926 0.104040 1.282257 11 1 0 -4.092398 1.920067 2.252144 12 1 0 -3.049837 3.610516 3.742091 13 1 0 -0.623207 3.461742 4.248932 14 1 0 0.739569 1.603104 3.245745 15 8 0 -0.839138 -1.648934 1.680248 16 6 0 -0.728629 -2.279482 2.926413 17 6 0 -1.109509 -3.749400 2.787720 18 1 0 -2.129411 -3.856796 2.405322 19 1 0 -0.434724 -4.253585 2.090352 20 1 0 -1.051491 -4.259922 3.756535 21 1 0 0.300032 -2.179346 3.294162 22 1 0 -1.390159 -1.802430 3.674056 23 6 0 1.006848 -1.173872 -0.618959 24 6 0 1.288659 -0.994949 -2.104816 25 6 0 2.165559 -2.110970 -2.663173 26 1 0 2.401389 -1.916324 -3.711647 27 1 0 3.093545 -2.174878 -2.092906 28 1 0 1.643269 -3.066760 -2.591739 29 8 0 0.082113 -0.966588 -2.901818 30 6 0 -0.156294 0.373579 -3.302863 31 6 0 1.249719 0.951964 -3.378594 32 8 0 1.928649 0.279104 -2.333348 33 1 0 1.293328 2.026046 -3.185770 34 1 0 1.714915 0.741815 -4.352774 35 1 0 -0.766441 0.902960 -2.563239 36 1 0 -0.675843 0.359586 -4.263691 37 1 0 1.956838 -1.141021 -0.078031 38 1 0 0.595960 -2.176234 -0.473705 39 1 0 -0.935719 -0.240808 -0.389130 40 1 0 0.439186 0.856766 -0.164829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565176 0.000000 3 O 2.415217 1.288263 0.000000 4 C 2.538168 1.560048 2.397432 0.000000 5 C 3.564121 2.538737 2.770185 1.393921 0.000000 6 C 4.733637 3.838838 4.159519 2.427687 1.393094 7 C 5.098298 4.374287 5.017198 2.815368 2.415219 8 C 4.439747 3.883243 4.819399 2.429183 2.773690 9 C 3.164402 2.605756 3.685329 1.397381 2.394398 10 H 3.068085 2.802384 4.034174 2.141623 3.374396 11 H 5.160437 4.755659 5.785221 3.409603 3.859900 12 H 6.145722 5.459717 6.074304 3.900905 3.401389 13 H 5.606051 4.691046 4.785325 3.407869 2.152378 14 H 3.730869 2.653008 2.359776 2.115069 1.084248 15 O 2.408269 1.580831 2.409662 2.463153 3.659964 16 C 3.683620 2.484769 2.772192 3.132993 4.013231 17 C 4.683939 3.796997 4.083373 4.555637 5.523186 18 H 4.920168 4.214838 4.773332 4.787096 5.888871 19 H 4.615971 3.977122 4.149001 5.035821 6.040183 20 H 5.659222 4.616534 4.715161 5.263002 6.059240 21 H 3.851249 2.530171 2.268195 3.358352 3.948013 22 H 4.262456 2.928476 3.294527 3.005851 3.728849 23 C 1.522931 2.542877 2.869010 3.899201 4.839997 24 C 2.590904 3.944992 4.290060 5.122228 6.026222 25 C 3.926626 5.065725 5.186431 6.410201 7.296510 26 H 4.740586 6.005202 6.163439 7.264726 8.127885 27 H 4.204351 5.117468 4.962573 6.540687 7.282173 28 H 4.216065 5.235859 5.439239 6.625026 7.637304 29 O 3.036136 4.524616 5.196657 5.460972 6.524370 30 C 3.377139 4.937004 5.672414 5.552076 6.478724 31 C 3.767569 5.263651 5.698229 5.964853 6.645229 32 O 3.031802 4.388377 4.597410 5.347324 5.992530 33 H 4.069405 5.464767 5.875290 5.934837 6.433070 34 H 4.760555 6.257716 6.627090 7.038520 7.722764 35 H 2.919719 4.398131 5.273886 4.754209 5.673213 36 H 4.383596 5.927097 6.724572 6.466932 7.430605 37 H 2.127551 2.658917 2.457180 4.102943 4.795603 38 H 2.144335 2.811109 3.201747 4.231563 5.315437 39 H 1.093631 2.197918 3.315469 2.764811 3.988842 40 H 1.094389 2.151273 2.753807 2.701722 3.396718 6 7 8 9 10 6 C 0.000000 7 C 1.392787 0.000000 8 C 2.403398 1.393797 0.000000 9 C 2.774284 2.415974 1.392810 0.000000 10 H 3.857640 3.397800 2.151318 1.083609 0.000000 11 H 3.389572 2.151761 1.086270 2.151564 2.478221 12 H 2.156744 1.085539 2.156250 3.401112 4.296471 13 H 1.086344 2.150538 3.389591 3.860606 4.943910 14 H 2.173910 3.411228 3.857207 3.360388 4.245256 15 O 4.785742 5.019509 4.219443 2.885062 2.596612 16 C 5.068045 5.393443 4.766857 3.629158 3.510250 17 C 6.531116 6.722979 5.947138 4.823538 4.436932 18 H 6.775514 6.743659 5.797759 4.738308 4.158123 19 H 7.174588 7.453114 6.661622 5.425132 4.983183 20 H 6.994153 7.228639 6.568826 5.567184 5.284560 21 H 5.111901 5.703171 5.307033 4.198622 4.282467 22 H 4.545568 4.754390 4.198573 3.301380 3.332423 23 C 6.111855 6.579888 5.923838 4.600848 4.368570 24 C 7.208640 7.602872 6.911791 5.668277 5.356559 25 C 8.551850 9.013258 8.317135 7.020362 6.653743 26 H 9.332115 9.757595 9.057018 7.810804 7.428133 27 H 8.593366 9.209205 8.640714 7.337285 7.092270 28 H 8.904706 9.283420 8.474510 7.132667 6.636132 29 O 7.562597 7.700207 6.824474 5.654675 5.144411 30 C 7.344591 7.411936 6.618725 5.644275 5.256648 31 C 7.562405 7.865686 7.303831 6.348828 6.176169 32 O 7.084833 7.578097 7.083357 5.989467 5.886210 33 H 7.216280 7.536285 7.119263 6.322496 6.301385 34 H 8.654407 8.962793 8.385446 7.419561 7.194866 35 H 6.427619 6.400958 5.601666 4.719109 4.383482 36 H 8.214786 8.156162 7.290336 6.396249 5.913759 37 H 6.141390 6.822193 6.357330 5.068003 5.020683 38 H 6.590703 6.965190 6.178644 4.797175 4.385405 39 H 4.969621 5.031597 4.124093 2.871660 2.463923 40 H 4.465888 4.923817 4.471412 3.402747 3.549150 11 12 13 14 15 11 H 0.000000 12 H 2.482840 0.000000 13 H 4.289430 2.483456 0.000000 14 H 4.943240 4.316905 2.513579 0.000000 15 O 4.862977 6.066317 5.723965 3.939397 0.000000 16 C 5.422711 6.383213 5.892523 4.163178 1.400974 17 C 6.428634 7.670989 7.373751 5.681389 2.389885 18 H 6.103190 7.641654 7.696008 6.224778 2.658043 19 H 7.177656 8.450512 8.013818 6.083972 2.667572 20 H 7.050005 8.120184 7.749192 6.151737 3.342651 21 H 6.097904 6.704086 5.795329 3.808211 2.045424 22 H 4.814656 5.662079 5.350720 4.039413 2.074236 23 C 6.619517 7.639753 6.916818 4.766442 2.986587 24 C 7.512403 8.615056 7.992962 5.973264 4.391119 25 C 8.920293 10.048042 9.306424 7.123419 5.301602 26 H 9.615299 10.761972 10.071872 7.972034 6.296431 27 H 9.342688 10.259587 9.263080 6.950938 5.475335 28 H 9.012742 10.330957 9.723839 7.529975 5.140277 29 O 7.233439 8.654509 8.440427 6.695379 4.723307 30 C 6.981593 8.275369 8.172170 6.722988 5.421091 31 C 7.821806 8.732596 8.245362 6.675785 6.059693 32 O 7.744192 8.531975 7.743873 5.856037 5.242798 33 H 7.654293 8.328799 7.810835 6.469151 6.459956 34 H 8.873449 9.821362 9.319558 7.709125 6.973967 35 H 5.940068 7.232008 7.278293 6.041735 4.952235 36 H 7.520908 8.960856 9.060403 7.742180 6.276243 37 H 7.168908 7.889058 6.823832 4.478778 3.341707 38 H 6.796370 8.034379 7.454961 5.304557 2.641413 39 H 4.648692 6.030686 5.942908 4.406690 2.504890 40 H 5.244771 5.917808 5.234106 3.504178 3.364069 16 17 18 19 20 16 C 0.000000 17 C 1.524784 0.000000 18 H 2.172935 1.094514 0.000000 19 H 2.163900 1.093553 1.768788 0.000000 20 H 2.171517 1.096632 1.774880 1.776684 0.000000 21 H 1.097000 2.169875 3.083190 2.508285 2.523726 22 H 1.106423 2.157557 2.525192 3.070690 2.482089 23 C 4.099258 4.766317 5.116687 4.347774 5.736324 24 C 5.570704 6.105336 6.341508 5.584639 7.105757 25 C 6.296680 6.566792 6.869084 5.826514 7.495335 26 H 7.347975 7.611067 7.855629 6.868007 8.555032 27 H 6.309795 6.630632 7.095222 5.854003 7.466236 28 H 6.057698 6.081312 6.310934 5.258192 6.998996 29 O 6.029035 6.444753 6.435051 5.999436 7.514304 30 C 6.794864 7.416386 7.373781 7.111606 8.491514 31 C 7.355896 8.105073 8.245992 7.735920 9.130684 32 O 6.424373 7.189199 7.485220 6.760172 8.159085 33 H 7.744977 8.649393 8.808138 8.381969 9.654386 34 H 8.251406 8.895787 9.033157 8.431420 9.921253 35 H 6.345521 7.098937 7.014240 6.953840 8.165546 36 H 7.659312 8.172774 8.022872 7.855784 9.263098 37 H 4.187423 4.941524 5.499083 4.484363 5.786318 38 H 3.650479 4.002545 4.305895 3.457178 4.995075 39 H 3.897679 4.736327 4.723265 4.743544 5.775224 40 H 4.555834 5.686192 5.951558 5.653783 6.616624 21 22 23 24 25 21 H 0.000000 22 H 1.772888 0.000000 23 C 4.101595 4.956885 0.000000 24 C 5.615082 6.420550 1.522893 0.000000 25 C 6.242972 7.273156 2.529737 1.525194 0.000000 26 H 7.318896 8.302856 3.472851 2.160788 1.092155 27 H 6.068297 7.314381 2.743872 2.156383 1.091076 28 H 6.102099 7.075338 2.807119 2.157602 1.091524 29 O 6.317312 6.790312 2.471750 1.446295 2.388997 30 C 7.088469 7.411804 3.309206 2.322945 3.460229 31 C 7.431869 8.018448 3.491955 2.326907 3.275997 32 O 6.353364 7.171902 2.428988 1.443962 2.424327 33 H 7.788548 8.301539 4.112185 3.208566 4.260140 34 H 8.307268 8.974668 4.255888 2.872517 3.346074 35 H 6.704261 6.827298 3.352313 2.834721 4.205993 36 H 8.032412 8.257868 4.297326 3.217883 4.091316 37 H 3.898052 5.071293 1.093692 2.139079 2.768993 38 H 3.779471 4.613927 1.093005 2.129740 2.694749 39 H 4.341848 4.376604 2.167256 2.908636 4.276295 40 H 4.604559 5.015463 2.156842 2.813184 4.246121 26 27 28 29 30 26 H 0.000000 27 H 1.779397 0.000000 28 H 1.775513 1.774144 0.000000 29 O 2.633793 3.344103 2.635162 0.000000 30 C 3.457239 4.303496 3.947158 1.419057 0.000000 31 C 3.108753 3.850952 4.113899 2.295966 1.522214 32 O 2.634975 2.727054 3.367939 2.298826 2.301276 33 H 4.128756 4.699244 5.139261 3.240915 2.201309 34 H 2.819218 3.938873 4.196620 2.773077 2.177001 35 H 4.393444 4.959212 4.643941 2.080838 1.095248 36 H 3.867024 5.034292 4.462460 2.046444 1.092391 37 H 3.741909 2.533906 3.182063 3.393935 4.142328 38 H 3.716369 2.976532 2.525066 2.760981 3.882212 39 H 4.998276 4.783142 4.414597 2.806482 3.078119 40 H 4.911231 4.466986 4.767994 3.308056 3.230375 31 32 33 34 35 31 C 0.000000 32 O 1.416413 0.000000 33 H 1.092124 2.045009 0.000000 34 H 1.099817 2.082754 1.785744 0.000000 35 H 2.175340 2.775888 2.427245 3.063581 0.000000 36 H 2.200476 3.242850 2.795825 2.422758 1.787457 37 H 3.971690 2.665334 4.486491 4.677288 4.215491 38 H 4.318728 3.356043 5.049830 4.981390 3.962792 39 H 3.890468 3.500699 4.234203 4.868458 2.462439 40 H 3.315767 2.693449 3.350054 4.379450 2.684779 36 37 38 39 40 36 H 0.000000 37 H 5.167454 0.000000 38 H 4.734117 1.755054 0.000000 39 H 3.929406 3.045333 2.469629 0.000000 40 H 4.276815 2.510370 3.052716 1.773512 0.000000 Stoichiometry C15H21O4(1-) Framework group C1[X(C15H21O4)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470536 -0.124560 -0.049522 2 6 0 -0.871709 0.505095 -0.551206 3 8 0 -0.866903 0.909768 -1.774251 4 6 0 -2.039657 -0.468239 -0.201539 5 6 0 -2.757273 -1.045562 -1.247837 6 6 0 -3.795608 -1.941182 -1.002001 7 6 0 -4.138418 -2.274852 0.306051 8 6 0 -3.433445 -1.699065 1.361585 9 6 0 -2.394957 -0.806543 1.106890 10 1 0 -1.864250 -0.341230 1.929107 11 1 0 -3.700139 -1.941898 2.386226 12 1 0 -4.948805 -2.969896 0.502468 13 1 0 -4.342871 -2.378639 -1.832229 14 1 0 -2.475229 -0.749609 -2.252057 15 8 0 -1.038536 1.667989 0.506563 16 6 0 -1.948783 2.649523 0.093323 17 6 0 -1.660346 3.952709 0.830532 18 1 0 -1.728245 3.814641 1.914178 19 1 0 -0.651394 4.305676 0.599686 20 1 0 -2.375211 4.731575 0.539090 21 1 0 -1.862704 2.791185 -0.991080 22 1 0 -2.990389 2.338846 0.299984 23 6 0 1.654432 0.761648 -0.413314 24 6 0 3.040602 0.184709 -0.158604 25 6 0 4.147916 1.183199 -0.479684 26 1 0 5.126390 0.715912 -0.349175 27 1 0 4.049923 1.528016 -1.510191 28 1 0 4.077929 2.044790 0.186791 29 8 0 3.229048 -0.228341 1.214584 30 6 0 3.184351 -1.645823 1.264265 31 6 0 3.712972 -2.042341 -0.107036 32 8 0 3.227604 -1.010403 -0.947123 33 1 0 3.323155 -2.996327 -0.468545 34 1 0 4.812239 -2.076002 -0.115683 35 1 0 2.159761 -2.002082 1.415468 36 1 0 3.814833 -1.982751 2.090273 37 1 0 1.570016 1.008850 -1.475354 38 1 0 1.576599 1.703053 0.136555 39 1 0 0.429371 -0.292993 1.030277 40 1 0 0.565643 -1.095517 -0.545391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164903 0.2233532 0.1823014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 677 symmetry adapted cartesian basis functions of A symmetry. There are 639 symmetry adapted basis functions of A symmetry. 639 basis functions, 966 primitive gaussians, 677 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1497.2443901122 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 639 RedAO= T EigKep= 1.22D-06 NBF= 639 NBsUse= 638 1.00D-06 EigRej= 7.13D-07 NBFU= 638 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385348/Gau-547521.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -885.424119285 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 638 NBasis= 639 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 638 NOA= 72 NOB= 72 NVA= 566 NVB= 566 **** Warning!!: The largest alpha MO coefficient is 0.12387249D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 1.95D+02 3.70D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.61D+01 1.04D+00. 120 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.14D-01 8.34D-02. 120 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.28D-03 5.04D-03. 120 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.81D-06 2.11D-04. 114 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 8.47D-09 6.27D-06. 39 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.22D-11 2.61D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 1.69D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 756 with 123 vectors. Isotropic polarizability for W= 0.000000 208.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.02642 -19.02607 -18.93737 -18.86298 -10.16381 Alpha occ. eigenvalues -- -10.12765 -10.12429 -10.09071 -10.05955 -10.05265 Alpha occ. eigenvalues -- -10.05220 -10.05115 -10.04963 -10.03974 -10.03290 Alpha occ. eigenvalues -- -10.03163 -10.03046 -10.02428 -10.01112 -0.98327 Alpha occ. eigenvalues -- -0.89146 -0.84863 -0.77658 -0.72651 -0.69944 Alpha occ. eigenvalues -- -0.62990 -0.61773 -0.61727 -0.60887 -0.59957 Alpha occ. eigenvalues -- -0.53729 -0.52644 -0.48152 -0.47602 -0.46038 Alpha occ. eigenvalues -- -0.45386 -0.41724 -0.40821 -0.39185 -0.37739 Alpha occ. eigenvalues -- -0.36846 -0.33722 -0.33032 -0.32373 -0.32235 Alpha occ. eigenvalues -- -0.32052 -0.31737 -0.30068 -0.29448 -0.29169 Alpha occ. eigenvalues -- -0.29040 -0.28969 -0.26640 -0.26472 -0.24755 Alpha occ. eigenvalues -- -0.24385 -0.24141 -0.23775 -0.23169 -0.22209 Alpha occ. eigenvalues -- -0.21565 -0.21083 -0.19804 -0.18894 -0.17104 Alpha occ. eigenvalues -- -0.15784 -0.15113 -0.12969 -0.11937 -0.09212 Alpha occ. eigenvalues -- -0.06295 -0.04435 Alpha virt. eigenvalues -- 0.08394 0.09589 0.09910 0.10855 0.11118 Alpha virt. eigenvalues -- 0.11353 0.11503 0.11807 0.11999 0.12719 Alpha virt. eigenvalues -- 0.13267 0.13859 0.14070 0.14296 0.14803 Alpha virt. eigenvalues -- 0.15467 0.15976 0.16209 0.16594 0.16888 Alpha virt. eigenvalues -- 0.17358 0.17712 0.18123 0.18768 0.18899 Alpha virt. eigenvalues -- 0.19673 0.20407 0.20560 0.21091 0.21807 Alpha virt. eigenvalues -- 0.22128 0.22277 0.22721 0.23058 0.23724 Alpha virt. eigenvalues -- 0.23887 0.24277 0.24510 0.24877 0.25011 Alpha virt. eigenvalues -- 0.25665 0.26134 0.26325 0.26667 0.26971 Alpha virt. eigenvalues -- 0.27253 0.27490 0.27685 0.27823 0.28286 Alpha virt. eigenvalues -- 0.28454 0.29443 0.29624 0.29978 0.30162 Alpha virt. eigenvalues -- 0.30254 0.30775 0.30925 0.31209 0.31992 Alpha virt. eigenvalues -- 0.32318 0.32497 0.32725 0.32804 0.33457 Alpha virt. eigenvalues -- 0.33588 0.34102 0.34404 0.34753 0.35056 Alpha virt. eigenvalues -- 0.35109 0.35834 0.35935 0.35989 0.36413 Alpha virt. eigenvalues -- 0.36953 0.37487 0.37575 0.38022 0.38245 Alpha virt. eigenvalues -- 0.38806 0.39201 0.39712 0.39926 0.40388 Alpha virt. eigenvalues -- 0.41110 0.41375 0.41412 0.41765 0.42017 Alpha virt. eigenvalues -- 0.42779 0.43402 0.43626 0.44055 0.44481 Alpha virt. eigenvalues -- 0.45102 0.45638 0.46005 0.46448 0.46850 Alpha virt. eigenvalues -- 0.47609 0.48287 0.48430 0.48498 0.49607 Alpha virt. eigenvalues -- 0.50129 0.50581 0.52076 0.52764 0.53203 Alpha virt. eigenvalues -- 0.53643 0.54395 0.55434 0.56179 0.56502 Alpha virt. eigenvalues -- 0.57327 0.57844 0.58645 0.59064 0.59417 Alpha virt. eigenvalues -- 0.59770 0.60326 0.61579 0.62050 0.62248 Alpha virt. eigenvalues -- 0.62789 0.63722 0.63896 0.64231 0.64516 Alpha virt. eigenvalues -- 0.65640 0.66370 0.66667 0.67344 0.67841 Alpha virt. eigenvalues -- 0.67994 0.68517 0.69419 0.70134 0.70193 Alpha virt. eigenvalues -- 0.70627 0.71754 0.71863 0.72439 0.73176 Alpha virt. eigenvalues -- 0.73360 0.73925 0.74505 0.75185 0.75443 Alpha virt. eigenvalues -- 0.75701 0.76116 0.76646 0.76917 0.77394 Alpha virt. eigenvalues -- 0.77635 0.77949 0.78180 0.79493 0.79987 Alpha virt. eigenvalues -- 0.80673 0.81263 0.81663 0.82284 0.82636 Alpha virt. eigenvalues -- 0.83086 0.83577 0.84061 0.84428 0.85475 Alpha virt. eigenvalues -- 0.85800 0.86715 0.87541 0.87800 0.88291 Alpha virt. eigenvalues -- 0.88545 0.88940 0.90060 0.90269 0.90815 Alpha virt. eigenvalues -- 0.91015 0.91643 0.92255 0.92748 0.93475 Alpha virt. eigenvalues -- 0.94699 0.94924 0.95358 0.96071 0.96672 Alpha virt. eigenvalues -- 0.97841 0.98681 0.98858 0.99958 1.00902 Alpha virt. eigenvalues -- 1.01665 1.02920 1.03181 1.04485 1.06144 Alpha virt. eigenvalues -- 1.06736 1.07180 1.07902 1.09859 1.10015 Alpha virt. eigenvalues -- 1.10840 1.11586 1.12227 1.13566 1.13818 Alpha virt. eigenvalues -- 1.14564 1.15451 1.16227 1.17595 1.18576 Alpha virt. eigenvalues -- 1.19712 1.21371 1.21531 1.22653 1.23220 Alpha virt. eigenvalues -- 1.23889 1.25245 1.25898 1.26278 1.27739 Alpha virt. eigenvalues -- 1.28651 1.29322 1.29748 1.31078 1.32086 Alpha virt. eigenvalues -- 1.32603 1.33118 1.34724 1.35164 1.35279 Alpha virt. eigenvalues -- 1.35959 1.36737 1.37219 1.37837 1.38419 Alpha virt. eigenvalues -- 1.39053 1.40073 1.40744 1.40912 1.41264 Alpha virt. eigenvalues -- 1.42607 1.43582 1.44337 1.45317 1.46121 Alpha virt. eigenvalues -- 1.46235 1.46706 1.47745 1.48110 1.48646 Alpha virt. eigenvalues -- 1.49568 1.49881 1.50220 1.50971 1.52161 Alpha virt. eigenvalues -- 1.52679 1.55656 1.56117 1.57463 1.58252 Alpha virt. eigenvalues -- 1.58688 1.59665 1.60282 1.60793 1.61397 Alpha virt. eigenvalues -- 1.61748 1.62996 1.64987 1.65702 1.66390 Alpha virt. eigenvalues -- 1.66456 1.68025 1.69395 1.69794 1.70446 Alpha virt. eigenvalues -- 1.71520 1.74410 1.75913 1.76462 1.77226 Alpha virt. eigenvalues -- 1.79260 1.79858 1.81153 1.82198 1.82247 Alpha virt. eigenvalues -- 1.85070 1.85663 1.86064 1.88662 1.89855 Alpha virt. eigenvalues -- 1.91352 1.91620 1.92390 1.93372 1.94557 Alpha virt. eigenvalues -- 1.94916 1.96112 1.96216 1.97323 1.99306 Alpha virt. eigenvalues -- 1.99784 2.01169 2.02340 2.03288 2.03862 Alpha virt. eigenvalues -- 2.04294 2.06736 2.07675 2.08622 2.10633 Alpha virt. eigenvalues -- 2.12385 2.14172 2.17615 2.19564 2.21705 Alpha virt. eigenvalues -- 2.23389 2.23672 2.26809 2.27825 2.29360 Alpha virt. eigenvalues -- 2.30718 2.31547 2.32220 2.33099 2.33509 Alpha virt. eigenvalues -- 2.34332 2.35690 2.36135 2.37191 2.37773 Alpha virt. eigenvalues -- 2.38313 2.39340 2.40483 2.41475 2.43132 Alpha virt. eigenvalues -- 2.43618 2.45290 2.46213 2.46839 2.47783 Alpha virt. eigenvalues -- 2.48212 2.48557 2.48810 2.49396 2.52076 Alpha virt. eigenvalues -- 2.53258 2.54733 2.55504 2.55901 2.57082 Alpha virt. eigenvalues -- 2.58333 2.60673 2.61904 2.62555 2.64030 Alpha virt. eigenvalues -- 2.64172 2.65472 2.66617 2.66815 2.70281 Alpha virt. eigenvalues -- 2.75087 2.76460 2.77740 2.78362 2.79547 Alpha virt. eigenvalues -- 2.81555 2.81922 2.83907 2.84777 2.84893 Alpha virt. eigenvalues -- 2.86364 2.87236 2.87600 2.88866 2.88962 Alpha virt. eigenvalues -- 2.89885 2.90797 2.93087 2.94809 2.96972 Alpha virt. eigenvalues -- 2.97677 2.98089 2.98423 3.00070 3.01126 Alpha virt. eigenvalues -- 3.02716 3.05115 3.05199 3.06029 3.07384 Alpha virt. eigenvalues -- 3.08984 3.11353 3.13850 3.15771 3.20182 Alpha virt. eigenvalues -- 3.21563 3.22960 3.24925 3.26232 3.26814 Alpha virt. eigenvalues -- 3.29788 3.30258 3.32423 3.36008 3.36925 Alpha virt. eigenvalues -- 3.37963 3.38588 3.39156 3.39970 3.41051 Alpha virt. eigenvalues -- 3.42623 3.42845 3.43954 3.44324 3.44821 Alpha virt. eigenvalues -- 3.45675 3.46589 3.47448 3.47956 3.49377 Alpha virt. eigenvalues -- 3.50621 3.51025 3.51216 3.52773 3.54182 Alpha virt. eigenvalues -- 3.55208 3.56846 3.57672 3.58481 3.58844 Alpha virt. eigenvalues -- 3.59526 3.60554 3.61060 3.62305 3.63064 Alpha virt. eigenvalues -- 3.63605 3.64778 3.65737 3.66467 3.67461 Alpha virt. eigenvalues -- 3.68602 3.69704 3.70555 3.71029 3.71842 Alpha virt. eigenvalues -- 3.72634 3.73950 3.74066 3.74694 3.75635 Alpha virt. eigenvalues -- 3.76751 3.77798 3.78284 3.78633 3.80030 Alpha virt. eigenvalues -- 3.81498 3.83526 3.84408 3.85648 3.86728 Alpha virt. eigenvalues -- 3.88065 3.88450 3.89012 3.89451 3.91584 Alpha virt. eigenvalues -- 3.93744 3.94616 3.95542 3.98067 3.99120 Alpha virt. eigenvalues -- 4.01065 4.02177 4.03551 4.05525 4.06138 Alpha virt. eigenvalues -- 4.07053 4.10348 4.11118 4.12257 4.13615 Alpha virt. eigenvalues -- 4.16152 4.17362 4.19083 4.22370 4.23511 Alpha virt. eigenvalues -- 4.24018 4.25263 4.28193 4.31604 4.34277 Alpha virt. eigenvalues -- 4.35369 4.35797 4.35903 4.39161 4.39230 Alpha virt. eigenvalues -- 4.42538 4.44113 4.46387 4.50253 4.51307 Alpha virt. eigenvalues -- 4.59653 4.61892 4.63171 4.66478 4.70451 Alpha virt. eigenvalues -- 4.74786 4.78756 4.97112 5.00240 5.29374 Alpha virt. eigenvalues -- 5.36085 5.40973 5.43246 5.46275 5.53775 Alpha virt. eigenvalues -- 5.54548 5.58499 5.62755 5.67198 5.92325 Alpha virt. eigenvalues -- 5.93177 6.23234 7.08694 7.08915 7.13495 Alpha virt. eigenvalues -- 7.20574 7.21586 7.22340 7.25103 7.25904 Alpha virt. eigenvalues -- 7.27862 7.30397 7.31417 7.32111 7.43594 Alpha virt. eigenvalues -- 7.46766 7.49051 7.54539 7.59171 7.62373 Alpha virt. eigenvalues -- 7.67512 7.75169 23.82632 23.94763 24.03066 Alpha virt. eigenvalues -- 24.06585 24.08655 24.10414 24.13759 24.17366 Alpha virt. eigenvalues -- 24.18378 24.19981 24.20948 24.25953 24.26242 Alpha virt. eigenvalues -- 24.28499 24.35458 50.14022 50.20882 50.25092 Alpha virt. eigenvalues -- 50.33732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.271077 -2.473854 -0.166778 -3.762591 2.491584 -0.196943 2 C -2.473854 9.692427 0.853143 0.423720 -1.608684 0.880935 3 O -0.166778 0.853143 8.510912 -0.160517 -0.202153 0.097740 4 C -3.762591 0.423720 -0.160517 12.601036 -2.133780 -0.065376 5 C 2.491584 -1.608684 -0.202153 -2.133780 15.236909 -2.470046 6 C -0.196943 0.880935 0.097740 -0.065376 -2.470046 7.897234 7 C 0.108645 -0.360884 0.000888 -0.846922 1.050533 -0.238499 8 C -0.726212 0.008392 -0.026280 -0.062842 -0.163250 0.383413 9 C -1.668819 -0.290682 0.061237 0.089985 -4.857334 -0.511447 10 H 0.048261 -0.017845 0.000993 -0.080850 -0.003998 0.002444 11 H 0.003198 0.013985 0.000052 0.038956 -0.013845 0.024196 12 H -0.000959 -0.000253 0.000011 -0.001652 -0.004939 -0.042123 13 H 0.002257 0.004355 0.000337 -0.000404 -0.037504 0.420387 14 H 0.046624 0.077797 0.006173 -0.110325 0.414452 -0.079299 15 O -0.726628 0.355541 -0.082102 -0.158824 -0.359878 0.023187 16 C 0.008650 -0.253332 -0.137374 -0.239875 -0.287071 0.073782 17 C -0.396747 0.131962 0.011461 0.350588 0.012784 -0.013484 18 H -0.006154 -0.021332 -0.000796 -0.003913 -0.001147 -0.000129 19 H 0.012606 0.013503 0.000417 -0.009448 -0.002265 -0.000093 20 H 0.001579 0.005476 0.000518 0.004485 0.003259 0.000206 21 H 0.036412 -0.022149 -0.012945 -0.034067 -0.009253 -0.007045 22 H -0.019689 -0.050341 0.002938 0.061759 -0.038497 -0.006106 23 C -4.095624 -0.842420 -0.012368 0.047284 -0.708187 0.086043 24 C 1.147270 -0.647926 -0.038306 -0.434173 -0.191884 -0.019834 25 C -0.944226 0.170796 0.009822 0.028503 -0.048577 -0.000510 26 H 0.005150 0.000250 -0.000004 0.000006 0.000045 -0.000001 27 H -0.002372 0.001049 -0.000191 -0.000150 0.000235 0.000019 28 H -0.003997 -0.004353 0.000010 -0.000223 -0.000021 -0.000004 29 O 0.008634 0.022597 -0.000856 -0.000417 -0.000970 -0.000206 30 C -0.006440 -0.079264 -0.002893 0.000144 0.042558 0.003821 31 C 0.292246 0.083121 -0.000493 0.003468 -0.018088 -0.001938 32 O 0.101697 0.028726 -0.000298 0.003217 0.012008 0.001395 33 H -0.020011 -0.006266 0.000018 -0.000302 0.000993 -0.000004 34 H 0.018632 0.003667 0.000013 0.000682 0.000177 0.000033 35 H -0.027155 -0.017984 0.000018 0.002581 0.005535 0.000225 36 H 0.019987 0.004192 0.000006 0.000199 -0.000385 0.000006 37 H -0.123402 0.113346 -0.009516 0.034476 -0.023309 -0.000997 38 H -0.015799 -0.064082 0.007888 0.012994 0.016836 0.000606 39 H 0.304304 0.070411 0.007521 -0.062682 -0.074812 -0.007251 40 H 0.392216 -0.082433 0.001627 0.035840 0.030609 -0.009162 7 8 9 10 11 12 1 C 0.108645 -0.726212 -1.668819 0.048261 0.003198 -0.000959 2 C -0.360884 0.008392 -0.290682 -0.017845 0.013985 -0.000253 3 O 0.000888 -0.026280 0.061237 0.000993 0.000052 0.000011 4 C -0.846922 -0.062842 0.089985 -0.080850 0.038956 -0.001652 5 C 1.050533 -0.163250 -4.857334 -0.003998 -0.013845 -0.004939 6 C -0.238499 0.383413 -0.511447 0.002444 0.024196 -0.042123 7 C 5.802068 0.349282 0.004793 0.026961 -0.100974 0.415467 8 C 0.349282 7.214106 -1.000574 -0.154743 0.400715 -0.056720 9 C 0.004793 -1.000574 12.910267 0.501329 -0.045381 0.015247 10 H 0.026961 -0.154743 0.501329 0.586443 -0.005122 -0.000485 11 H -0.100974 0.400715 -0.045381 -0.005122 0.641649 -0.006577 12 H 0.415467 -0.056720 0.015247 -0.000485 -0.006577 0.642694 13 H -0.068197 0.015850 -0.015950 0.000143 -0.000519 -0.006887 14 H 0.016745 -0.009256 -0.010761 -0.000318 0.000134 -0.000409 15 O 0.005825 0.102215 0.351506 -0.001619 0.000077 0.000020 16 C -0.021313 0.008795 0.047532 -0.000423 0.000628 -0.000036 17 C 0.002882 0.036946 0.055404 -0.003528 -0.000286 -0.000013 18 H 0.000346 0.001178 0.009205 -0.000038 0.000000 -0.000000 19 H 0.000000 -0.000407 0.003061 0.000023 0.000000 0.000000 20 H -0.000202 -0.000225 -0.007579 -0.000009 -0.000000 0.000000 21 H 0.000871 0.002030 0.014865 -0.000197 -0.000001 0.000000 22 H -0.000672 -0.003659 0.067868 0.000681 -0.000064 0.000000 23 C -0.029355 0.003989 0.325930 -0.001989 -0.000201 0.000020 24 C 0.004148 -0.074214 0.216193 0.002794 0.000012 -0.000010 25 C 0.000072 -0.002181 0.054785 0.000052 -0.000006 -0.000000 26 H 0.000001 -0.000007 -0.000059 0.000000 0.000000 -0.000000 27 H -0.000001 0.000007 -0.000068 -0.000000 0.000000 0.000000 28 H 0.000001 -0.000004 -0.000046 0.000000 0.000000 -0.000000 29 O -0.000076 0.000117 -0.003026 0.000038 0.000000 0.000000 30 C -0.001009 0.000078 -0.057616 0.000201 0.000026 -0.000001 31 C 0.000152 -0.002244 0.014850 0.000440 -0.000002 -0.000001 32 O -0.000244 0.000531 -0.011442 0.000046 0.000000 -0.000000 33 H 0.000022 0.000030 -0.000899 -0.000001 0.000000 0.000000 34 H -0.000005 0.000048 -0.000034 -0.000000 -0.000000 0.000000 35 H 0.000138 0.000408 -0.005936 -0.000065 0.000001 -0.000000 36 H -0.000006 0.000086 0.000453 0.000004 -0.000000 0.000000 37 H -0.000119 0.000845 0.015263 -0.000009 -0.000000 0.000000 38 H -0.000113 0.000044 -0.027980 0.000053 0.000000 -0.000000 39 H 0.003131 0.016694 0.154306 0.002471 -0.000031 0.000001 40 H 0.005333 0.000472 0.002809 0.000380 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.002257 0.046624 -0.726628 0.008650 -0.396747 -0.006154 2 C 0.004355 0.077797 0.355541 -0.253332 0.131962 -0.021332 3 O 0.000337 0.006173 -0.082102 -0.137374 0.011461 -0.000796 4 C -0.000404 -0.110325 -0.158824 -0.239875 0.350588 -0.003913 5 C -0.037504 0.414452 -0.359878 -0.287071 0.012784 -0.001147 6 C 0.420387 -0.079299 0.023187 0.073782 -0.013484 -0.000129 7 C -0.068197 0.016745 0.005825 -0.021313 0.002882 0.000346 8 C 0.015850 -0.009256 0.102215 0.008795 0.036946 0.001178 9 C -0.015950 -0.010761 0.351506 0.047532 0.055404 0.009205 10 H 0.000143 -0.000318 -0.001619 -0.000423 -0.003528 -0.000038 11 H -0.000519 0.000134 0.000077 0.000628 -0.000286 0.000000 12 H -0.006887 -0.000409 0.000020 -0.000036 -0.000013 -0.000000 13 H 0.640764 -0.005840 0.000052 -0.000104 -0.000014 0.000000 14 H -0.005840 0.550284 0.001258 0.001947 -0.001863 0.000002 15 O 0.000052 0.001258 8.580358 0.216109 -0.055062 -0.003826 16 C -0.000104 0.001947 0.216109 5.703907 -0.238730 -0.013253 17 C -0.000014 -0.001863 -0.055062 -0.238730 5.616635 0.402513 18 H 0.000000 0.000002 -0.003826 -0.013253 0.402513 0.612400 19 H -0.000000 -0.000001 -0.001506 -0.054540 0.418714 -0.038456 20 H -0.000000 0.000000 0.011059 -0.109068 0.466574 -0.037865 21 H 0.000001 0.000197 -0.043849 0.476308 -0.064694 0.008736 22 H -0.000016 -0.000572 -0.055768 0.324303 0.012387 -0.012488 23 C -0.000147 -0.006904 0.154814 0.117751 -0.121462 0.008853 24 C 0.000013 0.000498 -0.010580 0.046047 -0.031382 0.000146 25 C -0.000001 -0.000331 0.012649 -0.026244 0.003951 -0.000022 26 H 0.000000 0.000000 -0.000003 0.000008 0.000004 -0.000000 27 H 0.000000 0.000000 0.000042 -0.000107 0.000043 0.000000 28 H 0.000000 0.000000 -0.000080 0.000265 -0.000217 0.000001 29 O -0.000000 0.000003 -0.000462 0.004009 -0.000145 -0.000001 30 C 0.000004 0.000175 -0.003647 -0.002722 -0.000506 0.000017 31 C 0.000002 0.000013 0.001424 0.005851 0.000250 0.000000 32 O 0.000000 0.000026 -0.000765 0.001385 -0.000172 -0.000000 33 H -0.000000 0.000001 -0.000004 -0.000009 -0.000006 0.000000 34 H -0.000000 -0.000000 0.000007 -0.000010 0.000004 -0.000000 35 H 0.000000 0.000001 -0.000103 -0.000375 -0.000035 0.000000 36 H -0.000000 -0.000000 0.000029 0.000083 0.000003 -0.000000 37 H -0.000000 -0.000014 0.003641 0.002819 0.002689 -0.000000 38 H -0.000000 0.000022 -0.006563 0.002845 -0.003084 -0.000084 39 H 0.000001 -0.000075 0.013306 0.012900 0.000916 0.000034 40 H 0.000008 -0.000351 0.007684 -0.004472 0.000358 0.000001 19 20 21 22 23 24 1 C 0.012606 0.001579 0.036412 -0.019689 -4.095624 1.147270 2 C 0.013503 0.005476 -0.022149 -0.050341 -0.842420 -0.647926 3 O 0.000417 0.000518 -0.012945 0.002938 -0.012368 -0.038306 4 C -0.009448 0.004485 -0.034067 0.061759 0.047284 -0.434173 5 C -0.002265 0.003259 -0.009253 -0.038497 -0.708187 -0.191884 6 C -0.000093 0.000206 -0.007045 -0.006106 0.086043 -0.019834 7 C 0.000000 -0.000202 0.000871 -0.000672 -0.029355 0.004148 8 C -0.000407 -0.000225 0.002030 -0.003659 0.003989 -0.074214 9 C 0.003061 -0.007579 0.014865 0.067868 0.325930 0.216193 10 H 0.000023 -0.000009 -0.000197 0.000681 -0.001989 0.002794 11 H 0.000000 -0.000000 -0.000001 -0.000064 -0.000201 0.000012 12 H 0.000000 0.000000 0.000000 0.000000 0.000020 -0.000010 13 H -0.000000 -0.000000 0.000001 -0.000016 -0.000147 0.000013 14 H -0.000001 0.000000 0.000197 -0.000572 -0.006904 0.000498 15 O -0.001506 0.011059 -0.043849 -0.055768 0.154814 -0.010580 16 C -0.054540 -0.109068 0.476308 0.324303 0.117751 0.046047 17 C 0.418714 0.466574 -0.064694 0.012387 -0.121462 -0.031382 18 H -0.038456 -0.037865 0.008736 -0.012488 0.008853 0.000146 19 H 0.597505 -0.034421 -0.009892 0.010655 -0.009669 -0.000045 20 H -0.034421 0.621466 -0.004124 -0.003041 -0.001806 -0.000033 21 H -0.009892 -0.004124 0.578144 -0.062961 0.018001 0.001097 22 H 0.010655 -0.003041 -0.062961 0.722647 -0.010458 -0.000086 23 C -0.009669 -0.001806 0.018001 -0.010458 14.156228 -3.422259 24 C -0.000045 -0.000033 0.001097 -0.000086 -3.422259 11.023560 25 C 0.000921 -0.000039 -0.000107 0.000457 0.000744 -1.430466 26 H -0.000000 0.000000 -0.000000 -0.000000 0.061635 -0.127646 27 H -0.000000 -0.000000 0.000001 -0.000000 0.015127 -0.079744 28 H -0.000000 -0.000000 0.000000 -0.000000 -0.005573 0.021851 29 O -0.000011 0.000000 0.000001 -0.000010 0.010133 0.330137 30 C -0.000064 0.000006 0.000091 -0.000061 0.494506 -0.549378 31 C -0.000008 -0.000000 0.000025 -0.000026 -0.557712 -0.126522 32 O 0.000000 0.000000 0.000001 -0.000005 -0.287733 0.538770 33 H 0.000000 -0.000000 -0.000000 -0.000000 0.071242 -0.016819 34 H -0.000000 0.000000 0.000000 -0.000000 -0.019602 -0.056788 35 H -0.000000 -0.000000 0.000000 0.000000 0.125673 -0.062556 36 H 0.000000 -0.000000 -0.000000 -0.000000 -0.035870 0.001835 37 H -0.000020 -0.000002 0.000084 0.000009 0.401393 -0.057022 38 H 0.001198 -0.000043 -0.000086 -0.000027 0.480458 -0.101686 39 H 0.000005 -0.000007 -0.000126 0.000105 -0.131402 0.021550 40 H 0.000006 -0.000002 -0.000002 0.000038 -0.053114 0.019430 25 26 27 28 29 30 1 C -0.944226 0.005150 -0.002372 -0.003997 0.008634 -0.006440 2 C 0.170796 0.000250 0.001049 -0.004353 0.022597 -0.079264 3 O 0.009822 -0.000004 -0.000191 0.000010 -0.000856 -0.002893 4 C 0.028503 0.000006 -0.000150 -0.000223 -0.000417 0.000144 5 C -0.048577 0.000045 0.000235 -0.000021 -0.000970 0.042558 6 C -0.000510 -0.000001 0.000019 -0.000004 -0.000206 0.003821 7 C 0.000072 0.000001 -0.000001 0.000001 -0.000076 -0.001009 8 C -0.002181 -0.000007 0.000007 -0.000004 0.000117 0.000078 9 C 0.054785 -0.000059 -0.000068 -0.000046 -0.003026 -0.057616 10 H 0.000052 0.000000 -0.000000 0.000000 0.000038 0.000201 11 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000026 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 13 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000004 14 H -0.000331 0.000000 0.000000 0.000000 0.000003 0.000175 15 O 0.012649 -0.000003 0.000042 -0.000080 -0.000462 -0.003647 16 C -0.026244 0.000008 -0.000107 0.000265 0.004009 -0.002722 17 C 0.003951 0.000004 0.000043 -0.000217 -0.000145 -0.000506 18 H -0.000022 -0.000000 0.000000 0.000001 -0.000001 0.000017 19 H 0.000921 -0.000000 -0.000000 -0.000000 -0.000011 -0.000064 20 H -0.000039 0.000000 -0.000000 -0.000000 0.000000 0.000006 21 H -0.000107 -0.000000 0.000001 0.000000 0.000001 0.000091 22 H 0.000457 -0.000000 -0.000000 -0.000000 -0.000010 -0.000061 23 C 0.000744 0.061635 0.015127 -0.005573 0.010133 0.494506 24 C -1.430466 -0.127646 -0.079744 0.021851 0.330137 -0.549378 25 C 7.926801 0.435883 0.433275 0.360411 -0.191778 -0.038569 26 H 0.435883 0.590663 -0.029068 -0.029147 -0.006452 -0.002310 27 H 0.433275 -0.029068 0.556302 -0.030249 0.010892 0.002247 28 H 0.360411 -0.029147 -0.030249 0.556190 -0.002894 -0.000823 29 O -0.191778 -0.006452 0.010892 -0.002894 8.092605 0.273934 30 C -0.038569 -0.002310 0.002247 -0.000823 0.273934 5.418822 31 C -0.135821 0.003829 -0.001508 0.001298 -0.106496 -0.155372 32 O -0.213339 -0.006510 -0.005622 0.010813 -0.029877 -0.093747 33 H -0.014512 -0.000107 -0.000025 0.000075 0.009442 -0.028386 34 H 0.051413 0.001048 0.000298 -0.000417 -0.003158 -0.049761 35 H -0.026699 -0.000069 0.000100 0.000055 -0.045403 0.483342 36 H 0.009494 0.000083 -0.000009 -0.000085 -0.046065 0.344343 37 H -0.030628 -0.000113 0.000728 0.000030 0.009740 -0.012682 38 H 0.018761 0.000164 0.000402 0.000096 -0.008185 0.004489 39 H -0.008310 0.000011 -0.000026 -0.000024 0.010737 -0.022948 40 H 0.010598 0.000008 0.000011 0.000020 -0.006882 -0.007768 31 32 33 34 35 36 1 C 0.292246 0.101697 -0.020011 0.018632 -0.027155 0.019987 2 C 0.083121 0.028726 -0.006266 0.003667 -0.017984 0.004192 3 O -0.000493 -0.000298 0.000018 0.000013 0.000018 0.000006 4 C 0.003468 0.003217 -0.000302 0.000682 0.002581 0.000199 5 C -0.018088 0.012008 0.000993 0.000177 0.005535 -0.000385 6 C -0.001938 0.001395 -0.000004 0.000033 0.000225 0.000006 7 C 0.000152 -0.000244 0.000022 -0.000005 0.000138 -0.000006 8 C -0.002244 0.000531 0.000030 0.000048 0.000408 0.000086 9 C 0.014850 -0.011442 -0.000899 -0.000034 -0.005936 0.000453 10 H 0.000440 0.000046 -0.000001 -0.000000 -0.000065 0.000004 11 H -0.000002 0.000000 0.000000 -0.000000 0.000001 -0.000000 12 H -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000013 0.000026 0.000001 -0.000000 0.000001 -0.000000 15 O 0.001424 -0.000765 -0.000004 0.000007 -0.000103 0.000029 16 C 0.005851 0.001385 -0.000009 -0.000010 -0.000375 0.000083 17 C 0.000250 -0.000172 -0.000006 0.000004 -0.000035 0.000003 18 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 19 H -0.000008 0.000000 0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000025 0.000001 -0.000000 0.000000 0.000000 -0.000000 22 H -0.000026 -0.000005 -0.000000 -0.000000 0.000000 -0.000000 23 C -0.557712 -0.287733 0.071242 -0.019602 0.125673 -0.035870 24 C -0.126522 0.538770 -0.016819 -0.056788 -0.062556 0.001835 25 C -0.135821 -0.213339 -0.014512 0.051413 -0.026699 0.009494 26 H 0.003829 -0.006510 -0.000107 0.001048 -0.000069 0.000083 27 H -0.001508 -0.005622 -0.000025 0.000298 0.000100 -0.000009 28 H 0.001298 0.010813 0.000075 -0.000417 0.000055 -0.000085 29 O -0.106496 -0.029877 0.009442 -0.003158 -0.045403 -0.046065 30 C -0.155372 -0.093747 -0.028386 -0.049761 0.483342 0.344343 31 C 5.566417 0.276090 0.393392 0.437830 -0.093454 0.022114 32 O 0.276090 8.088097 -0.041199 -0.084870 -0.010975 0.011145 33 H 0.393392 -0.041199 0.621215 -0.061120 -0.004462 0.004527 34 H 0.437830 -0.084870 -0.061120 0.688140 0.007138 -0.009789 35 H -0.093454 -0.010975 -0.004462 0.007138 0.609092 -0.056597 36 H 0.022114 0.011145 0.004527 -0.009789 -0.056597 0.647613 37 H 0.012807 -0.003827 -0.000135 0.000013 -0.000180 0.000092 38 H -0.002252 0.008955 -0.000004 0.000087 -0.000220 0.000013 39 H 0.010701 -0.002903 -0.000065 0.000008 -0.000376 0.000492 40 H -0.007745 -0.002677 0.000639 0.000007 -0.001256 0.000079 37 38 39 40 1 C -0.123402 -0.015799 0.304304 0.392216 2 C 0.113346 -0.064082 0.070411 -0.082433 3 O -0.009516 0.007888 0.007521 0.001627 4 C 0.034476 0.012994 -0.062682 0.035840 5 C -0.023309 0.016836 -0.074812 0.030609 6 C -0.000997 0.000606 -0.007251 -0.009162 7 C -0.000119 -0.000113 0.003131 0.005333 8 C 0.000845 0.000044 0.016694 0.000472 9 C 0.015263 -0.027980 0.154306 0.002809 10 H -0.000009 0.000053 0.002471 0.000380 11 H -0.000000 0.000000 -0.000031 -0.000003 12 H 0.000000 -0.000000 0.000001 -0.000001 13 H -0.000000 -0.000000 0.000001 0.000008 14 H -0.000014 0.000022 -0.000075 -0.000351 15 O 0.003641 -0.006563 0.013306 0.007684 16 C 0.002819 0.002845 0.012900 -0.004472 17 C 0.002689 -0.003084 0.000916 0.000358 18 H -0.000000 -0.000084 0.000034 0.000001 19 H -0.000020 0.001198 0.000005 0.000006 20 H -0.000002 -0.000043 -0.000007 -0.000002 21 H 0.000084 -0.000086 -0.000126 -0.000002 22 H 0.000009 -0.000027 0.000105 0.000038 23 C 0.401393 0.480458 -0.131402 -0.053114 24 C -0.057022 -0.101686 0.021550 0.019430 25 C -0.030628 0.018761 -0.008310 0.010598 26 H -0.000113 0.000164 0.000011 0.000008 27 H 0.000728 0.000402 -0.000026 0.000011 28 H 0.000030 0.000096 -0.000024 0.000020 29 O 0.009740 -0.008185 0.010737 -0.006882 30 C -0.012682 0.004489 -0.022948 -0.007768 31 C 0.012807 -0.002252 0.010701 -0.007745 32 O -0.003827 0.008955 -0.002903 -0.002677 33 H -0.000135 -0.000004 -0.000065 0.000639 34 H 0.000013 0.000087 0.000008 0.000007 35 H -0.000180 -0.000220 -0.000376 -0.001256 36 H 0.000092 0.000013 0.000492 0.000079 37 H 0.547775 -0.043124 0.009437 -0.007191 38 H -0.043124 0.591956 -0.008895 0.008969 39 H 0.009437 -0.008895 0.643312 -0.050816 40 H -0.007191 0.008969 -0.050816 0.612111 Mulliken charges: 1 1 C 0.063367 2 C -0.115306 3 O -0.719874 4 C 0.429410 5 C -0.058638 6 C -0.225177 7 C -0.129710 8 C -0.263456 9 C -0.401258 10 H 0.097481 11 H 0.049383 12 H 0.047604 13 H 0.051409 14 H 0.109967 15 O -0.329535 16 C 0.333132 17 C -0.595638 18 H 0.096074 19 H 0.102231 20 H 0.083837 21 H 0.134631 22 H 0.060698 23 C -0.225970 24 C 0.104009 25 C -0.417021 26 H 0.102707 27 H 0.128362 28 H 0.127038 29 O -0.329649 30 C 0.047163 31 C 0.083362 32 O -0.286700 33 H 0.092740 34 H 0.076307 35 H 0.119591 36 H 0.081924 37 H 0.157103 38 H 0.125387 39 H 0.088393 40 H 0.104621 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256381 2 C -0.115306 3 O -0.719874 4 C 0.429410 5 C 0.051329 6 C -0.173768 7 C -0.082107 8 C -0.214073 9 C -0.303776 15 O -0.329535 16 C 0.528462 17 C -0.313497 23 C 0.056520 24 C 0.104009 25 C -0.058914 29 O -0.329649 30 C 0.248678 31 C 0.252409 32 O -0.286700 APT charges: 1 1 C -0.122414 2 C 1.246553 3 O -0.985010 4 C -0.113618 5 C -0.092645 6 C 0.006986 7 C -0.089345 8 C -0.009031 9 C -0.081758 10 H 0.044938 11 H -0.019128 12 H -0.009183 13 H -0.020333 14 H 0.086137 15 O -1.024029 16 C 0.516018 17 C 0.082463 18 H -0.042269 19 H -0.035034 20 H -0.078011 21 H -0.009328 22 H -0.131498 23 C -0.038585 24 C 0.902370 25 C -0.047571 26 H -0.045854 27 H -0.002840 28 H -0.006411 29 O -0.736081 30 C 0.419226 31 C 0.457085 32 O -0.751325 33 H -0.032475 34 H -0.102755 35 H -0.048299 36 H -0.053098 37 H 0.033986 38 H -0.005722 39 H -0.031003 40 H -0.031108 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184525 2 C 1.246553 3 O -0.985010 4 C -0.113618 5 C -0.006508 6 C -0.013347 7 C -0.098528 8 C -0.028160 9 C -0.036819 15 O -1.024029 16 C 0.375191 17 C -0.072852 23 C -0.010321 24 C 0.902370 25 C -0.102677 29 O -0.736081 30 C 0.317829 31 C 0.321855 32 O -0.751325 Electronic spatial extent (au): = 6316.9803 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2664 Y= -3.6470 Z= 3.2261 Tot= 6.4738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.6086 YY= -131.4876 ZZ= -133.3757 XY= -1.1450 XZ= -1.1654 YZ= -0.7788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4513 YY= 4.6697 ZZ= 2.7816 XY= -1.1450 XZ= -1.1654 YZ= -0.7788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.9942 YYY= -22.2476 ZZZ= 18.7990 XYY= 47.9739 XXY= -5.0419 XXZ= -0.7387 XZZ= 7.4456 YZZ= -13.6102 YYZ= -3.7701 XYZ= -10.7593 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6128.8450 YYYY= -2542.4750 ZZZZ= -829.2650 XXXY= -96.8376 XXXZ= 35.2886 YYYX= -45.9291 YYYZ= -32.6726 ZZZX= -4.4744 ZZZY= 6.4744 XXYY= -1363.8499 XXZZ= -1134.7637 YYZZ= -549.9974 XXYZ= -28.8935 YYXZ= 27.3613 ZZXY= 9.2866 N-N= 1.497244390112D+03 E-N=-5.081360247574D+03 KE= 8.817927702427D+02 Exact polarizability: 228.507 21.439 211.963 -1.356 -2.177 185.865 Approx polarizability: 291.562 33.136 289.398 2.414 -2.752 317.237 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5691 -2.3842 -0.1932 -0.0004 0.0005 0.0006 Low frequencies --- 23.7423 31.9903 36.4937 Diagonal vibrational polarizability: 102.4481361 57.8316733 53.3577105 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 23.6311 31.9884 36.4904 Red. masses -- 3.8581 3.5304 3.4567 Frc consts -- 0.0013 0.0021 0.0027 IR Inten -- 0.0639 0.7514 1.0439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.04 -0.01 -0.06 -0.06 -0.03 0.03 0.03 2 6 0.00 -0.01 0.01 -0.02 -0.06 -0.02 -0.03 0.03 0.05 3 8 0.01 -0.04 -0.00 -0.05 -0.03 -0.01 -0.04 0.06 0.06 4 6 0.00 -0.00 0.02 -0.03 -0.04 -0.01 -0.01 -0.00 0.01 5 6 0.03 -0.06 0.03 -0.13 0.06 -0.00 0.08 -0.07 -0.02 6 6 0.03 -0.06 0.05 -0.15 0.10 0.01 0.12 -0.13 -0.05 7 6 0.01 -0.00 0.06 -0.08 0.02 0.01 0.07 -0.12 -0.06 8 6 -0.02 0.05 0.05 0.02 -0.08 -0.00 -0.03 -0.04 -0.04 9 6 -0.02 0.05 0.03 0.04 -0.11 -0.01 -0.07 0.01 -0.00 10 1 -0.05 0.09 0.02 0.11 -0.19 -0.01 -0.14 0.06 0.01 11 1 -0.04 0.10 0.05 0.08 -0.14 0.00 -0.08 -0.03 -0.05 12 1 0.01 0.00 0.07 -0.10 0.05 0.02 0.10 -0.16 -0.09 13 1 0.06 -0.10 0.06 -0.23 0.18 0.01 0.20 -0.19 -0.07 14 1 0.05 -0.10 0.03 -0.18 0.11 -0.00 0.11 -0.08 -0.01 15 8 -0.02 0.02 -0.03 0.01 -0.07 0.01 -0.04 -0.00 0.08 16 6 -0.01 0.01 -0.07 0.05 -0.02 0.04 0.02 0.06 0.08 17 6 0.02 0.05 -0.16 0.23 0.01 -0.09 0.24 0.11 -0.09 18 1 0.04 0.12 -0.15 0.34 0.09 -0.07 0.37 0.23 -0.07 19 1 0.02 0.03 -0.20 0.23 -0.08 -0.22 0.25 -0.02 -0.26 20 1 0.02 0.04 -0.19 0.26 0.04 -0.06 0.28 0.15 -0.08 21 1 -0.02 -0.06 -0.08 -0.04 -0.10 0.02 -0.08 -0.07 0.06 22 1 -0.01 0.04 -0.04 0.05 0.08 0.16 0.01 0.19 0.23 23 6 -0.01 0.03 0.09 -0.03 -0.03 -0.03 -0.03 0.02 0.02 24 6 -0.00 0.02 0.07 -0.02 0.03 0.02 -0.03 0.01 -0.01 25 6 -0.01 0.07 0.21 -0.05 0.08 0.06 -0.03 -0.02 -0.07 26 1 -0.01 0.06 0.17 -0.03 0.12 0.10 -0.03 -0.02 -0.08 27 1 0.01 0.20 0.26 -0.03 0.09 0.06 -0.05 -0.04 -0.07 28 1 -0.03 -0.02 0.32 -0.11 0.07 0.07 0.00 0.00 -0.09 29 8 -0.03 -0.14 0.02 -0.05 0.03 0.02 0.01 0.03 -0.01 30 6 -0.02 -0.14 -0.14 0.04 0.03 0.01 -0.04 0.03 0.01 31 6 0.02 0.02 -0.18 0.12 0.07 0.03 -0.09 -0.01 0.00 32 8 0.03 0.12 -0.07 0.07 0.04 0.02 -0.07 -0.01 -0.00 33 1 0.04 0.06 -0.30 0.20 0.05 0.01 -0.14 -0.01 0.03 34 1 0.02 0.04 -0.15 0.12 0.16 0.07 -0.09 -0.06 -0.03 35 1 -0.03 -0.17 -0.21 0.05 -0.04 -0.03 -0.04 0.06 0.05 36 1 -0.04 -0.24 -0.17 0.03 0.07 0.04 -0.02 0.03 0.00 37 1 0.00 0.09 0.11 -0.00 -0.03 -0.04 -0.05 0.03 0.03 38 1 -0.01 0.00 0.14 -0.09 -0.03 -0.04 -0.01 0.02 0.03 39 1 -0.03 -0.02 0.03 0.00 -0.10 -0.07 -0.03 0.02 0.03 40 1 0.02 0.02 0.02 -0.00 -0.04 -0.10 -0.03 0.03 0.03 4 5 6 A A A Frequencies -- 47.1192 50.2493 72.7676 Red. masses -- 3.7128 4.1413 2.3155 Frc consts -- 0.0049 0.0062 0.0072 IR Inten -- 0.7676 1.4887 3.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.01 0.01 0.17 0.00 -0.02 0.05 2 6 0.01 0.04 0.00 0.02 -0.03 0.09 0.00 -0.04 0.01 3 8 0.02 0.03 0.00 0.09 -0.05 0.08 0.03 -0.07 0.00 4 6 0.03 0.02 0.01 0.00 -0.03 0.03 -0.01 -0.03 0.01 5 6 -0.06 0.12 0.01 -0.01 0.05 -0.00 -0.02 -0.01 0.01 6 6 -0.03 0.08 0.02 -0.06 0.10 -0.06 -0.03 -0.00 0.00 7 6 0.11 -0.07 0.01 -0.10 0.07 -0.08 -0.02 -0.02 -0.00 8 6 0.20 -0.17 0.01 -0.09 -0.02 -0.05 -0.01 -0.04 0.00 9 6 0.16 -0.12 0.00 -0.04 -0.06 0.01 0.00 -0.05 0.01 10 1 0.22 -0.20 0.01 -0.04 -0.12 0.04 0.01 -0.07 0.01 11 1 0.30 -0.29 0.01 -0.12 -0.05 -0.06 0.00 -0.05 0.00 12 1 0.14 -0.10 0.02 -0.15 0.10 -0.13 -0.03 -0.01 -0.00 13 1 -0.10 0.17 0.02 -0.07 0.17 -0.09 -0.04 0.02 -0.00 14 1 -0.14 0.22 0.02 0.03 0.08 0.01 -0.02 -0.00 0.01 15 8 -0.03 0.05 -0.01 -0.06 -0.01 0.06 -0.02 -0.02 -0.01 16 6 -0.07 0.01 -0.02 -0.07 -0.05 -0.01 0.14 0.08 -0.14 17 6 -0.06 0.06 -0.12 -0.07 0.03 -0.16 0.07 -0.02 0.07 18 1 0.00 0.13 -0.11 -0.03 0.14 -0.14 -0.24 -0.12 0.04 19 1 -0.08 0.07 -0.20 -0.08 0.02 -0.22 0.16 -0.09 0.38 20 1 -0.10 0.02 -0.14 -0.09 -0.01 -0.21 0.22 0.08 -0.04 21 1 -0.12 -0.06 -0.04 -0.10 -0.16 -0.03 0.40 0.18 -0.10 22 1 -0.05 -0.00 0.05 -0.07 -0.04 0.04 0.07 0.13 -0.41 23 6 0.03 0.04 0.02 0.00 0.01 0.14 -0.02 0.01 0.06 24 6 0.01 -0.00 0.02 0.02 -0.00 0.00 0.00 0.04 0.01 25 6 0.04 -0.05 0.02 -0.00 -0.01 -0.12 -0.03 0.07 -0.03 26 1 0.03 -0.08 0.03 0.01 -0.01 -0.21 -0.02 0.09 -0.05 27 1 0.06 -0.04 0.02 -0.10 -0.02 -0.11 -0.07 0.06 -0.02 28 1 0.07 -0.04 0.02 0.07 -0.00 -0.12 -0.04 0.07 -0.03 29 8 -0.01 -0.02 0.01 0.16 0.00 -0.01 0.07 0.03 -0.01 30 6 -0.12 -0.02 0.00 0.19 0.00 -0.00 -0.05 0.03 -0.01 31 6 -0.15 -0.06 0.00 0.04 0.01 -0.06 -0.12 -0.01 -0.02 32 8 -0.04 -0.01 0.00 -0.07 -0.00 -0.01 0.00 0.05 -0.01 33 1 -0.25 -0.02 -0.00 0.02 -0.00 -0.01 -0.24 0.03 -0.02 34 1 -0.16 -0.18 0.01 0.04 0.02 -0.18 -0.12 -0.15 -0.03 35 1 -0.15 0.06 0.00 0.21 -0.01 0.11 -0.08 0.12 0.02 36 1 -0.15 -0.07 0.00 0.28 0.01 -0.07 -0.06 -0.02 -0.02 37 1 0.03 0.05 0.02 -0.08 0.05 0.15 -0.05 0.04 0.07 38 1 0.05 0.04 0.02 0.05 -0.01 0.18 -0.03 -0.00 0.09 39 1 0.01 0.09 0.03 -0.01 0.05 0.17 -0.02 -0.01 0.05 40 1 0.02 0.05 0.04 0.04 -0.01 0.21 0.03 -0.02 0.06 7 8 9 A A A Frequencies -- 74.3433 122.5274 148.2509 Red. masses -- 2.9966 2.9776 4.0029 Frc consts -- 0.0098 0.0263 0.0518 IR Inten -- 7.3572 1.5048 10.9038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.03 0.01 0.03 0.10 -0.09 -0.12 0.01 2 6 -0.04 0.04 0.01 0.00 0.01 0.09 -0.03 0.04 -0.01 3 8 -0.02 0.03 0.00 0.01 -0.01 0.09 0.02 0.00 -0.02 4 6 -0.04 0.04 0.00 0.00 -0.00 0.07 -0.10 0.12 -0.00 5 6 -0.04 0.04 0.00 0.03 0.03 0.03 -0.09 0.11 -0.00 6 6 0.01 -0.02 -0.00 0.02 0.02 -0.03 0.01 -0.01 -0.01 7 6 0.07 -0.08 -0.00 -0.02 -0.01 -0.05 0.10 -0.11 -0.01 8 6 0.06 -0.08 -0.00 -0.06 -0.04 -0.01 0.03 -0.03 -0.01 9 6 0.00 -0.01 0.00 -0.04 -0.04 0.05 -0.08 0.10 -0.00 10 1 0.00 -0.01 0.01 -0.07 -0.06 0.08 -0.10 0.13 -0.00 11 1 0.10 -0.13 -0.00 -0.09 -0.07 -0.03 0.08 -0.09 -0.01 12 1 0.11 -0.14 -0.01 -0.03 -0.01 -0.10 0.20 -0.23 -0.01 13 1 0.02 -0.02 -0.00 0.05 0.05 -0.06 0.05 -0.05 -0.01 14 1 -0.06 0.07 0.01 0.07 0.06 0.05 -0.11 0.14 -0.00 15 8 -0.05 0.06 -0.02 -0.04 0.03 0.07 0.10 0.07 -0.06 16 6 0.06 0.13 -0.10 0.01 0.03 -0.02 0.00 0.02 0.02 17 6 -0.00 0.06 0.03 -0.05 0.05 -0.03 -0.04 0.04 -0.01 18 1 -0.21 0.00 0.01 -0.18 0.10 -0.04 0.12 0.01 0.00 19 1 0.06 0.02 0.24 -0.02 0.03 0.07 -0.11 0.15 -0.13 20 1 0.10 0.12 -0.06 0.00 0.06 -0.15 -0.16 -0.04 0.10 21 1 0.23 0.19 -0.08 0.10 0.01 -0.02 -0.09 0.03 0.01 22 1 0.01 0.16 -0.29 -0.01 0.05 -0.10 0.04 -0.06 0.10 23 6 -0.03 -0.01 0.00 0.02 -0.09 -0.17 -0.05 -0.15 0.07 24 6 -0.05 -0.05 0.01 0.03 -0.02 -0.06 0.00 -0.04 0.03 25 6 -0.02 -0.08 0.00 -0.00 0.04 0.01 -0.16 0.12 -0.03 26 1 -0.03 -0.12 -0.02 0.01 0.07 0.03 -0.08 0.28 -0.06 27 1 -0.03 -0.06 0.01 0.02 0.07 0.02 -0.26 0.09 -0.03 28 1 0.02 -0.09 0.02 -0.07 0.01 0.03 -0.28 0.12 -0.04 29 8 -0.08 -0.04 0.02 -0.05 -0.00 -0.05 0.15 -0.03 0.00 30 6 0.15 -0.05 0.01 -0.10 -0.00 -0.04 0.04 -0.03 0.02 31 6 0.17 0.04 -0.01 0.07 -0.02 0.03 0.01 -0.07 0.02 32 8 -0.10 -0.06 0.02 0.16 -0.02 -0.04 0.13 -0.02 0.01 33 1 0.35 -0.03 0.01 0.12 -0.02 -0.01 -0.09 -0.03 0.02 34 1 0.18 0.28 -0.06 0.07 -0.00 0.17 0.01 -0.18 0.03 35 1 0.20 -0.21 0.03 -0.14 0.03 -0.18 0.01 0.05 0.02 36 1 0.22 0.04 -0.01 -0.23 -0.01 0.04 0.01 -0.06 0.02 37 1 -0.03 -0.03 -0.00 -0.01 -0.35 -0.23 -0.05 -0.11 0.08 38 1 0.00 0.01 -0.02 0.03 0.05 -0.41 -0.08 -0.16 0.08 39 1 -0.05 0.06 0.04 0.09 0.23 0.13 -0.13 -0.17 -0.00 40 1 -0.07 0.01 0.06 -0.07 -0.07 0.27 -0.15 -0.10 -0.05 10 11 12 A A A Frequencies -- 183.2585 198.4251 203.5560 Red. masses -- 4.4447 3.6268 2.3149 Frc consts -- 0.0879 0.0841 0.0565 IR Inten -- 6.1765 2.5952 3.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.11 -0.04 0.02 0.16 -0.00 0.10 0.07 2 6 0.07 -0.04 0.05 0.02 -0.02 -0.04 -0.03 0.01 -0.03 3 8 0.12 -0.18 -0.01 0.18 0.02 -0.02 -0.03 -0.08 -0.06 4 6 0.02 0.04 0.07 0.03 -0.01 -0.13 -0.03 -0.02 -0.00 5 6 0.05 0.08 0.03 -0.00 -0.04 -0.08 -0.04 -0.02 0.01 6 6 0.06 0.06 -0.04 -0.01 -0.01 0.03 -0.04 -0.03 0.00 7 6 0.04 -0.01 -0.06 0.05 0.07 0.06 -0.04 -0.04 0.00 8 6 -0.01 -0.03 -0.01 0.12 0.09 0.00 -0.04 -0.04 -0.00 9 6 -0.01 0.01 0.05 0.11 0.06 -0.10 -0.04 -0.03 -0.00 10 1 -0.04 -0.03 0.09 0.16 0.11 -0.17 -0.05 -0.03 0.01 11 1 -0.03 -0.08 -0.03 0.17 0.15 0.03 -0.03 -0.04 -0.00 12 1 0.06 -0.04 -0.11 0.04 0.10 0.14 -0.03 -0.05 0.00 13 1 0.10 0.07 -0.07 -0.07 -0.04 0.09 -0.04 -0.03 -0.00 14 1 0.11 0.12 0.06 -0.05 -0.11 -0.12 -0.05 -0.03 0.00 15 8 0.20 0.04 -0.09 -0.14 -0.05 0.03 -0.05 0.06 -0.10 16 6 0.07 -0.05 0.00 -0.08 -0.00 0.04 -0.07 0.08 -0.00 17 6 0.03 -0.06 0.03 0.06 -0.03 0.05 0.06 0.01 0.09 18 1 0.35 -0.19 0.03 0.10 -0.06 0.05 0.44 -0.19 0.09 19 1 -0.10 0.16 -0.21 0.08 -0.13 0.01 -0.05 0.13 -0.18 20 1 -0.20 -0.17 0.30 0.12 0.04 0.10 -0.11 -0.00 0.47 21 1 -0.05 -0.01 -0.00 -0.09 -0.00 0.04 -0.16 0.15 -0.00 22 1 0.12 -0.16 0.10 -0.10 0.08 0.07 -0.06 0.10 0.08 23 6 -0.07 0.01 -0.02 -0.05 -0.06 -0.00 0.05 0.02 -0.02 24 6 -0.10 0.03 -0.02 -0.05 -0.02 -0.00 0.05 0.00 0.01 25 6 -0.07 -0.00 -0.02 -0.12 0.05 -0.03 0.09 -0.02 0.04 26 1 -0.08 -0.04 -0.08 -0.08 0.09 -0.18 0.06 -0.10 -0.09 27 1 -0.10 0.05 0.00 -0.25 0.14 0.02 0.04 0.12 0.09 28 1 -0.02 -0.03 0.02 -0.10 -0.02 0.06 0.20 -0.10 0.15 29 8 -0.16 0.03 -0.01 -0.02 -0.02 -0.01 0.07 -0.00 0.00 30 6 -0.07 0.03 -0.02 -0.04 -0.02 -0.01 0.03 0.00 0.01 31 6 -0.03 0.08 -0.02 0.02 0.00 0.01 -0.00 -0.02 -0.00 32 8 -0.16 0.02 -0.01 -0.01 -0.02 -0.00 0.04 0.01 0.00 33 1 0.09 0.04 -0.02 0.09 -0.02 -0.00 -0.05 0.00 0.00 34 1 -0.02 0.22 -0.02 0.02 0.07 0.05 -0.00 -0.08 -0.02 35 1 -0.04 -0.04 -0.04 -0.05 -0.01 -0.07 0.03 0.03 0.03 36 1 -0.05 0.06 -0.02 -0.08 -0.02 0.02 0.04 -0.01 -0.01 37 1 -0.14 -0.08 -0.03 -0.10 -0.21 -0.04 0.06 -0.08 -0.05 38 1 -0.08 0.05 -0.08 -0.02 0.02 -0.14 0.08 0.09 -0.13 39 1 0.04 0.09 0.12 -0.09 0.25 0.19 -0.02 0.25 0.09 40 1 0.04 -0.06 0.19 -0.03 -0.09 0.36 0.01 0.02 0.22 13 14 15 A A A Frequencies -- 221.0194 226.6212 247.0692 Red. masses -- 1.5355 1.2390 2.5834 Frc consts -- 0.0442 0.0375 0.0929 IR Inten -- 0.9152 0.3691 0.2449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.03 -0.01 -0.04 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 0.01 3 8 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.09 0.04 0.01 4 6 0.01 0.00 0.00 0.01 -0.01 -0.00 0.08 -0.06 0.03 5 6 0.02 0.00 -0.00 0.01 -0.01 -0.00 0.13 -0.08 0.01 6 6 0.01 0.01 -0.00 0.01 0.00 -0.00 0.05 0.02 -0.01 7 6 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.06 0.11 -0.02 8 6 0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 -0.01 -0.00 9 6 0.01 0.00 0.00 0.01 -0.01 -0.00 0.11 -0.11 0.02 10 1 0.01 -0.00 0.00 0.02 -0.01 -0.00 0.15 -0.18 0.04 11 1 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.02 0.01 -0.01 12 1 -0.00 0.02 -0.01 -0.01 0.02 -0.00 -0.17 0.25 -0.03 13 1 0.01 0.01 -0.01 0.00 0.01 -0.00 0.04 0.05 -0.02 14 1 0.02 0.01 0.00 0.02 -0.01 -0.00 0.18 -0.09 0.02 15 8 0.02 -0.01 0.02 -0.02 0.01 -0.00 -0.02 0.04 -0.02 16 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.02 0.08 -0.05 17 6 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 0.06 0.01 18 1 -0.09 0.05 -0.01 0.06 -0.02 0.01 0.31 -0.10 0.01 19 1 0.01 -0.03 0.05 -0.01 0.02 -0.03 -0.16 0.31 -0.22 20 1 0.03 0.00 -0.10 -0.02 0.00 0.06 -0.27 -0.06 0.30 21 1 0.02 -0.03 0.01 -0.01 0.02 0.00 0.08 0.10 -0.04 22 1 0.02 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.08 -0.12 23 6 -0.01 -0.03 -0.09 -0.01 -0.01 -0.04 -0.02 -0.03 0.03 24 6 -0.02 -0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.03 0.01 25 6 -0.03 0.04 0.08 -0.02 0.01 0.03 -0.12 0.05 -0.03 26 1 -0.02 -0.05 -0.25 -0.01 0.17 0.51 -0.07 0.14 -0.13 27 1 -0.19 0.39 0.21 0.27 -0.36 -0.12 -0.23 0.08 -0.01 28 1 0.13 -0.19 0.38 -0.33 0.24 -0.30 -0.15 0.02 0.01 29 8 -0.03 0.01 -0.01 -0.04 -0.01 0.00 0.02 -0.03 0.01 30 6 0.11 0.02 0.05 0.08 -0.01 0.02 -0.01 -0.03 0.01 31 6 -0.08 -0.04 -0.02 -0.05 -0.03 -0.03 0.02 -0.03 0.02 32 8 -0.02 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.03 0.01 33 1 -0.26 0.00 0.05 -0.18 0.01 -0.00 0.05 -0.04 0.01 34 1 -0.09 -0.21 -0.15 -0.05 -0.16 -0.12 0.02 0.00 0.04 35 1 0.17 -0.06 0.27 0.13 -0.08 0.17 -0.02 -0.02 -0.02 36 1 0.30 0.10 -0.05 0.21 0.05 -0.06 -0.03 -0.04 0.03 37 1 0.02 -0.15 -0.12 0.00 -0.08 -0.05 -0.01 0.04 0.04 38 1 -0.04 0.03 -0.20 -0.02 0.02 -0.10 -0.02 -0.06 0.08 39 1 0.04 0.03 -0.02 0.01 0.07 0.03 -0.03 -0.10 -0.06 40 1 -0.02 -0.03 0.01 -0.01 -0.02 0.07 -0.06 0.02 -0.12 16 17 18 A A A Frequencies -- 269.7385 272.0004 330.5387 Red. masses -- 2.1448 3.1384 4.3634 Frc consts -- 0.0919 0.1368 0.2809 IR Inten -- 0.6696 17.5686 6.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.03 -0.04 0.00 -0.01 0.10 0.08 2 6 -0.00 0.03 0.05 0.04 -0.07 -0.04 0.01 0.13 0.02 3 8 0.03 0.11 0.07 0.10 -0.00 0.01 -0.00 0.23 0.04 4 6 -0.02 0.03 0.01 -0.03 -0.04 -0.09 -0.02 -0.01 -0.04 5 6 -0.03 0.05 0.01 -0.09 -0.09 -0.05 -0.04 -0.09 -0.00 6 6 -0.00 0.01 0.01 -0.09 -0.08 0.02 -0.06 -0.08 0.04 7 6 0.03 -0.03 0.01 -0.06 -0.05 0.04 -0.11 -0.03 0.04 8 6 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.04 -0.05 0.00 9 6 -0.04 0.05 0.01 -0.01 -0.03 -0.08 -0.01 -0.08 -0.04 10 1 -0.06 0.08 0.00 0.01 -0.00 -0.11 0.02 -0.13 -0.03 11 1 0.00 0.01 0.01 0.04 0.03 0.01 0.00 -0.02 0.02 12 1 0.08 -0.08 0.01 -0.05 -0.04 0.09 -0.15 0.03 0.06 13 1 -0.00 0.00 0.02 -0.12 -0.11 0.05 -0.06 -0.09 0.04 14 1 -0.05 0.06 0.01 -0.14 -0.16 -0.09 -0.08 -0.15 -0.03 15 8 -0.08 -0.09 0.04 0.07 0.04 0.13 0.20 0.02 -0.10 16 6 0.04 -0.05 -0.13 0.14 0.07 0.07 0.06 -0.08 -0.04 17 6 0.02 -0.11 -0.05 -0.10 0.18 -0.00 0.01 -0.10 -0.04 18 1 0.43 -0.33 -0.05 0.10 0.21 0.02 -0.08 -0.07 -0.04 19 1 -0.14 0.16 -0.33 -0.25 0.53 -0.16 0.05 -0.14 0.04 20 1 -0.26 -0.21 0.35 -0.41 -0.08 0.07 0.07 -0.08 -0.12 21 1 0.25 -0.06 -0.11 0.22 0.05 0.07 -0.01 -0.08 -0.04 22 1 -0.00 -0.00 -0.31 0.12 0.06 -0.04 0.12 -0.21 0.03 23 6 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.02 -0.01 -0.06 24 6 0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 0.04 25 6 0.04 -0.02 0.01 0.04 -0.02 0.01 -0.03 0.04 0.03 26 1 0.02 -0.05 0.01 0.02 -0.07 0.01 -0.00 0.13 0.14 27 1 0.06 0.01 0.02 0.07 -0.00 0.01 0.01 -0.03 0.01 28 1 0.06 -0.03 0.03 0.08 -0.03 0.02 -0.15 0.08 -0.03 29 8 -0.02 0.01 -0.01 -0.03 0.02 -0.01 0.13 -0.02 0.03 30 6 0.01 0.02 0.00 -0.00 0.02 -0.00 -0.02 -0.02 -0.01 31 6 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.02 -0.01 32 8 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.12 -0.01 0.04 33 1 -0.03 0.01 0.01 -0.02 0.02 -0.00 0.09 -0.01 -0.03 34 1 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.01 0.14 -0.02 35 1 0.02 0.00 0.02 0.00 0.01 0.01 -0.06 0.07 -0.09 36 1 0.03 0.03 -0.01 0.01 0.03 -0.01 -0.09 -0.11 0.01 37 1 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.08 -0.27 -0.12 38 1 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 0.01 0.14 -0.31 39 1 0.05 -0.07 -0.02 0.02 -0.02 0.00 -0.04 0.32 0.11 40 1 -0.01 0.01 -0.06 0.06 -0.05 0.02 -0.03 -0.00 0.27 19 20 21 A A A Frequencies -- 341.8055 366.2945 376.8386 Red. masses -- 4.0705 3.6906 3.3228 Frc consts -- 0.2802 0.2917 0.2780 IR Inten -- 9.8180 4.3081 8.6376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 -0.12 -0.12 0.13 0.15 -0.10 2 6 -0.03 -0.09 -0.03 0.04 0.04 0.02 0.08 -0.02 -0.04 3 8 -0.17 -0.12 -0.03 0.24 0.02 0.01 0.07 -0.03 -0.04 4 6 0.01 -0.00 -0.01 -0.00 0.02 0.05 0.04 -0.03 0.02 5 6 0.01 0.06 -0.03 0.03 -0.02 0.06 -0.04 0.03 0.04 6 6 0.04 0.05 -0.04 0.00 -0.01 0.03 -0.04 0.01 0.02 7 6 0.09 0.03 -0.03 -0.05 -0.01 0.01 0.00 -0.09 0.00 8 6 0.04 0.06 -0.01 -0.04 -0.05 0.02 -0.06 -0.01 0.00 9 6 0.02 0.07 0.00 -0.03 -0.05 0.05 -0.07 0.02 0.02 10 1 0.02 0.12 -0.03 -0.04 -0.09 0.08 -0.13 0.06 0.04 11 1 0.02 0.06 -0.02 -0.03 -0.08 0.02 -0.08 0.01 0.00 12 1 0.13 -0.01 -0.02 -0.08 0.01 -0.02 0.06 -0.15 -0.01 13 1 0.02 0.05 -0.02 0.03 0.01 -0.00 -0.04 0.05 -0.00 14 1 0.02 0.12 -0.01 0.06 -0.05 0.05 -0.08 0.06 0.04 15 8 -0.05 -0.06 0.10 -0.09 0.05 -0.05 -0.04 -0.02 0.05 16 6 0.06 -0.02 0.02 -0.11 0.07 -0.01 0.01 -0.00 0.01 17 6 -0.02 0.02 -0.01 0.01 0.04 0.03 -0.00 0.01 0.00 18 1 0.04 0.04 -0.00 0.01 0.00 0.03 0.02 0.01 0.00 19 1 -0.08 0.15 -0.06 0.05 -0.07 0.04 -0.01 0.03 -0.01 20 1 -0.13 -0.07 0.01 0.09 0.13 0.07 -0.02 -0.01 0.01 21 1 0.16 -0.04 0.02 -0.16 0.10 -0.01 0.05 -0.01 0.01 22 1 0.02 0.04 -0.08 -0.10 0.10 0.06 -0.01 0.03 -0.03 23 6 -0.00 -0.05 -0.10 -0.01 -0.07 -0.06 0.12 0.14 -0.05 24 6 0.01 0.01 0.05 -0.00 -0.01 -0.05 0.03 -0.03 0.00 25 6 0.01 0.02 0.09 0.02 0.02 0.12 -0.13 0.13 -0.05 26 1 0.01 0.07 0.27 0.01 0.04 0.32 0.02 0.41 -0.13 27 1 0.15 -0.03 0.06 0.23 0.10 0.13 -0.31 0.13 -0.03 28 1 -0.12 0.04 0.05 -0.14 -0.05 0.19 -0.32 0.12 -0.05 29 8 0.23 -0.00 0.03 0.11 0.04 -0.05 -0.02 -0.07 0.01 30 6 -0.03 -0.01 -0.02 -0.02 0.06 -0.01 -0.00 -0.09 0.02 31 6 0.00 0.04 -0.01 -0.00 0.02 0.01 0.01 -0.06 0.03 32 8 -0.19 -0.01 0.04 -0.13 -0.05 -0.02 -0.06 -0.08 0.05 33 1 0.14 -0.00 -0.03 0.08 -0.03 0.05 0.07 -0.08 0.02 34 1 0.01 0.22 -0.02 -0.00 0.14 -0.00 0.02 0.01 0.03 35 1 -0.10 0.16 -0.15 -0.05 0.14 -0.06 -0.00 -0.10 0.01 36 1 -0.16 -0.14 0.02 -0.08 0.03 0.02 -0.01 -0.06 0.03 37 1 0.12 -0.32 -0.17 -0.00 -0.05 -0.05 0.20 0.18 -0.05 38 1 -0.11 0.09 -0.35 -0.08 -0.08 -0.04 0.19 0.13 -0.01 39 1 -0.01 0.12 -0.00 0.10 -0.38 -0.16 0.18 0.11 -0.10 40 1 0.01 -0.07 0.10 -0.10 0.00 -0.37 0.21 0.17 -0.12 22 23 24 A A A Frequencies -- 396.1419 419.8739 494.5291 Red. masses -- 2.5661 2.9049 4.4927 Frc consts -- 0.2373 0.3017 0.6474 IR Inten -- 4.6169 0.3352 2.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.07 0.00 -0.01 0.00 0.13 -0.13 0.04 2 6 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.03 -0.05 0.17 3 8 0.07 0.01 -0.01 0.01 -0.00 0.00 -0.11 -0.02 0.21 4 6 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.08 -0.14 -0.08 5 6 0.01 0.00 0.02 -0.14 0.17 0.00 -0.05 -0.03 -0.10 6 6 0.01 0.00 0.01 0.13 -0.15 -0.00 -0.09 0.02 -0.02 7 6 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.09 -0.06 0.01 8 6 -0.01 -0.02 0.01 -0.13 0.15 0.01 0.01 0.09 -0.02 9 6 -0.01 -0.01 0.02 0.13 -0.16 -0.00 0.01 0.03 -0.09 10 1 -0.02 -0.02 0.04 0.30 -0.35 -0.00 -0.03 0.20 -0.16 11 1 -0.02 -0.03 0.00 -0.29 0.34 0.01 -0.05 0.22 -0.01 12 1 -0.02 -0.00 -0.02 0.02 -0.02 0.00 0.14 -0.10 0.07 13 1 0.02 0.01 -0.00 0.30 -0.36 -0.01 -0.24 0.10 0.03 14 1 0.02 0.00 0.03 -0.28 0.33 0.02 -0.16 0.06 -0.10 15 8 -0.04 0.00 -0.01 -0.01 0.00 -0.00 0.04 0.15 -0.06 16 6 -0.03 0.02 0.00 -0.01 0.00 -0.00 -0.11 0.07 -0.07 17 6 -0.00 0.02 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 18 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.04 -0.14 -0.00 19 1 0.01 -0.00 0.01 0.00 -0.01 0.00 0.06 -0.16 0.03 20 1 0.01 0.04 0.02 0.01 0.01 0.01 0.13 0.16 0.14 21 1 -0.03 0.03 0.00 -0.01 0.01 -0.00 -0.19 0.07 -0.08 22 1 -0.03 0.04 0.01 -0.01 0.01 -0.00 -0.06 0.00 0.03 23 6 0.00 -0.06 -0.08 0.00 -0.00 -0.00 0.07 -0.05 -0.00 24 6 0.00 0.05 0.14 0.00 0.00 -0.00 0.06 0.01 -0.01 25 6 0.01 -0.04 -0.13 0.00 0.00 -0.00 0.04 0.07 -0.03 26 1 -0.00 -0.12 -0.33 0.00 0.00 -0.00 0.10 0.18 -0.06 27 1 -0.23 -0.22 -0.17 -0.00 0.00 0.00 -0.02 0.07 -0.02 28 1 0.27 0.10 -0.27 -0.00 0.00 0.00 -0.03 0.07 -0.03 29 8 -0.01 -0.04 0.14 -0.00 0.00 -0.00 -0.06 -0.01 0.01 30 6 0.00 -0.07 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 31 6 -0.03 0.05 -0.05 -0.00 0.00 0.00 -0.02 0.01 -0.00 32 8 0.01 0.13 0.07 -0.00 -0.00 0.00 -0.07 -0.01 0.01 33 1 -0.07 0.10 -0.14 0.00 -0.00 0.00 0.02 -0.00 -0.01 34 1 -0.03 0.00 -0.07 -0.00 0.00 0.00 -0.01 0.06 -0.01 35 1 0.00 -0.08 -0.02 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 36 1 0.01 -0.16 -0.05 -0.00 0.00 0.00 0.01 -0.00 -0.01 37 1 0.17 -0.34 -0.16 -0.00 -0.00 -0.00 0.02 -0.08 -0.00 38 1 -0.17 0.09 -0.35 -0.00 -0.00 0.00 0.01 -0.05 -0.02 39 1 0.05 -0.12 -0.08 0.02 -0.01 0.00 0.28 -0.33 0.01 40 1 -0.04 -0.02 -0.14 0.01 -0.00 -0.00 0.06 -0.03 -0.16 25 26 27 A A A Frequencies -- 509.4970 550.0000 570.6791 Red. masses -- 3.6147 4.1642 4.3206 Frc consts -- 0.5528 0.7422 0.8290 IR Inten -- 4.9229 18.9569 127.5821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.04 0.04 -0.13 0.08 0.00 -0.05 -0.01 2 6 0.06 -0.03 -0.12 -0.01 0.01 -0.07 0.09 -0.10 -0.19 3 8 -0.01 0.14 -0.07 -0.05 0.06 -0.06 -0.04 0.05 -0.09 4 6 0.19 -0.19 0.04 -0.06 0.09 0.02 0.05 0.04 0.03 5 6 0.03 0.02 0.07 0.00 0.02 0.03 0.01 -0.00 0.09 6 6 -0.04 0.10 0.02 0.05 -0.03 0.01 -0.01 -0.01 0.02 7 6 0.09 -0.14 -0.01 -0.05 0.05 -0.00 -0.05 -0.04 -0.02 8 6 -0.10 0.05 0.02 0.02 -0.05 0.01 -0.01 -0.02 -0.05 9 6 -0.02 -0.01 0.06 -0.02 0.01 0.03 0.01 0.00 0.02 10 1 -0.22 0.16 0.09 0.05 -0.10 0.05 -0.05 -0.03 0.08 11 1 -0.30 0.25 0.01 0.10 -0.17 0.00 -0.01 -0.01 -0.05 12 1 0.13 -0.20 -0.05 -0.06 0.06 -0.02 -0.05 -0.03 -0.01 13 1 -0.19 0.34 -0.01 0.15 -0.12 -0.01 0.05 0.03 -0.04 14 1 -0.12 0.23 0.09 0.08 -0.05 0.03 -0.02 -0.05 0.07 15 8 -0.02 -0.08 -0.10 -0.05 -0.10 -0.07 0.03 0.25 0.24 16 6 0.02 0.02 0.03 0.02 0.00 0.03 -0.08 -0.01 -0.07 17 6 -0.01 0.07 0.02 -0.01 0.05 0.01 0.01 -0.12 -0.04 18 1 -0.06 0.16 0.03 -0.04 0.13 0.02 0.14 -0.36 -0.07 19 1 -0.04 0.16 0.03 -0.04 0.13 0.01 0.10 -0.39 -0.07 20 1 -0.07 -0.02 -0.07 -0.07 -0.04 -0.07 0.19 0.15 0.22 21 1 -0.04 0.07 0.03 -0.00 0.05 0.03 0.05 -0.10 -0.08 22 1 0.02 0.06 0.07 0.00 0.06 0.04 -0.09 -0.08 -0.18 23 6 -0.02 -0.08 0.05 0.11 -0.13 0.06 0.03 -0.09 0.04 24 6 -0.02 -0.01 0.00 0.17 0.02 -0.03 0.02 -0.01 0.00 25 6 -0.02 -0.04 0.02 0.19 0.20 -0.07 0.01 0.00 -0.00 26 1 -0.05 -0.09 0.04 0.29 0.41 -0.11 0.02 0.02 -0.01 27 1 0.02 -0.04 0.02 0.09 0.22 -0.05 0.00 0.01 0.00 28 1 0.00 -0.05 0.02 0.05 0.19 -0.06 -0.00 -0.00 0.00 29 8 -0.01 0.03 -0.00 -0.13 -0.01 -0.00 -0.03 0.02 0.01 30 6 -0.00 0.04 -0.01 -0.02 -0.03 0.01 -0.01 0.02 -0.00 31 6 -0.01 0.03 -0.01 -0.02 0.00 -0.00 -0.01 0.02 -0.01 32 8 0.01 0.01 -0.03 -0.12 -0.03 0.02 -0.02 0.00 -0.02 33 1 -0.01 0.02 0.01 0.04 -0.02 -0.01 0.00 0.01 0.00 34 1 -0.01 0.02 -0.01 -0.02 0.09 -0.02 -0.01 0.04 -0.02 35 1 -0.00 0.03 0.00 0.01 -0.10 0.05 0.00 0.01 0.01 36 1 0.00 0.03 -0.01 0.04 0.02 -0.02 0.01 0.02 -0.02 37 1 -0.06 -0.06 0.06 0.02 -0.08 0.08 0.04 -0.01 0.06 38 1 -0.04 -0.09 0.06 0.06 -0.16 0.10 -0.03 -0.13 0.10 39 1 -0.19 0.16 0.06 -0.09 0.04 0.10 -0.22 0.20 0.01 40 1 0.02 -0.14 0.23 -0.01 -0.21 0.23 0.06 -0.18 0.24 28 29 30 A A A Frequencies -- 626.0346 635.3508 650.6582 Red. masses -- 4.1421 6.3507 2.3664 Frc consts -- 0.9565 1.5104 0.5903 IR Inten -- 10.3219 0.6388 2.6071 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.04 0.03 -0.01 0.01 -0.01 0.02 -0.02 -0.00 2 6 0.08 -0.01 0.00 0.02 0.03 -0.00 0.00 -0.04 -0.02 3 8 -0.08 0.01 0.02 -0.02 -0.03 -0.04 -0.00 0.02 0.01 4 6 -0.01 0.09 -0.01 0.00 -0.00 -0.15 -0.02 -0.01 0.00 5 6 -0.03 0.04 0.03 0.15 0.13 -0.24 -0.00 0.01 -0.02 6 6 0.02 -0.05 0.02 0.21 0.19 0.20 0.01 0.00 -0.01 7 6 -0.09 0.03 0.01 0.01 -0.01 0.14 0.01 0.02 -0.00 8 6 0.04 -0.04 -0.04 -0.15 -0.13 0.26 0.00 -0.01 0.02 9 6 -0.03 0.05 -0.03 -0.20 -0.17 -0.19 -0.01 0.00 0.01 10 1 0.04 -0.09 -0.00 -0.13 -0.09 -0.28 0.01 -0.00 0.00 11 1 0.22 -0.18 -0.03 -0.02 0.01 0.32 0.01 -0.05 0.02 12 1 -0.04 -0.02 0.03 -0.05 -0.05 -0.27 0.01 0.01 -0.02 13 1 0.19 -0.19 -0.02 0.12 0.11 0.30 0.02 -0.04 0.01 14 1 0.02 -0.10 0.01 0.02 0.02 -0.30 0.02 0.00 -0.01 15 8 -0.04 -0.06 -0.06 0.01 0.03 0.05 0.00 0.01 -0.01 16 6 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 17 6 -0.00 0.04 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.00 18 1 -0.02 0.06 0.02 0.02 -0.04 -0.01 -0.00 -0.00 0.00 19 1 -0.01 0.07 0.02 0.01 -0.05 -0.01 0.00 -0.00 0.01 20 1 -0.02 0.01 -0.01 0.02 0.02 0.02 0.01 0.02 0.01 21 1 -0.05 0.04 0.00 0.03 -0.02 -0.00 -0.02 0.01 -0.01 22 1 -0.02 0.06 0.03 -0.01 -0.01 -0.03 -0.01 0.01 0.01 23 6 0.17 -0.07 0.04 0.03 -0.04 0.02 -0.02 0.02 -0.03 24 6 -0.00 -0.10 0.03 0.01 -0.02 0.01 -0.01 -0.01 -0.08 25 6 -0.19 -0.17 0.06 -0.01 -0.01 0.00 0.00 -0.01 -0.01 26 1 -0.15 -0.08 0.03 0.01 0.02 -0.01 -0.01 -0.02 0.01 27 1 -0.28 -0.19 0.06 -0.02 -0.01 0.00 0.04 0.01 -0.01 28 1 -0.28 -0.19 0.07 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 29 8 -0.00 0.07 0.07 -0.01 0.02 0.01 0.06 -0.12 -0.05 30 6 -0.01 0.11 -0.01 -0.00 0.02 -0.01 -0.05 -0.09 0.15 31 6 -0.03 0.09 -0.06 -0.00 0.01 -0.01 -0.09 0.12 0.08 32 8 0.02 0.02 -0.11 -0.01 -0.00 -0.02 0.03 0.07 -0.08 33 1 -0.01 0.05 0.03 -0.01 0.00 0.01 0.27 0.07 -0.14 34 1 -0.03 0.10 -0.05 -0.00 0.01 -0.02 -0.08 0.42 0.38 35 1 -0.02 0.13 -0.01 -0.00 0.02 -0.01 0.02 -0.12 0.57 36 1 -0.00 0.01 -0.06 -0.00 0.01 -0.01 0.30 -0.04 -0.08 37 1 0.23 -0.06 0.04 0.05 -0.03 0.02 -0.06 0.06 -0.01 38 1 0.22 -0.08 0.05 0.04 -0.04 0.01 -0.02 -0.01 0.02 39 1 0.23 0.01 0.04 -0.05 0.00 -0.01 0.03 0.06 0.01 40 1 0.23 -0.06 0.07 -0.05 0.00 -0.01 0.07 -0.05 0.07 31 32 33 A A A Frequencies -- 659.6400 683.5176 710.9171 Red. masses -- 4.1031 4.8178 1.5706 Frc consts -- 1.0519 1.3262 0.4677 IR Inten -- 58.7108 1.6977 52.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.00 -0.10 0.10 -0.06 0.00 0.00 0.00 2 6 -0.01 0.24 0.11 -0.09 0.04 -0.00 0.00 0.00 0.00 3 8 -0.01 -0.13 -0.07 0.08 -0.01 -0.02 0.00 -0.01 -0.00 4 6 0.12 0.08 -0.02 -0.15 -0.13 0.04 0.04 -0.04 -0.00 5 6 0.04 -0.03 0.09 -0.04 -0.07 -0.14 -0.04 0.05 0.00 6 6 -0.04 0.02 0.07 -0.06 -0.03 -0.15 0.09 -0.10 0.00 7 6 -0.06 -0.14 0.02 0.18 0.09 -0.04 -0.04 0.03 0.00 8 6 -0.01 0.06 -0.14 -0.01 0.01 0.16 0.09 -0.10 -0.01 9 6 0.06 -0.02 -0.12 0.02 -0.04 0.17 -0.03 0.04 -0.00 10 1 -0.07 -0.02 -0.03 0.05 0.14 0.05 -0.29 0.35 -0.01 11 1 -0.02 0.29 -0.08 -0.29 -0.00 0.08 -0.17 0.21 0.00 12 1 -0.10 -0.07 0.09 0.09 0.19 -0.03 -0.43 0.50 0.02 13 1 -0.09 0.23 -0.01 -0.30 -0.02 0.00 -0.15 0.18 0.01 14 1 -0.12 -0.03 0.05 0.05 0.13 -0.05 -0.27 0.32 0.02 15 8 -0.01 -0.03 0.06 0.03 0.04 0.04 0.00 0.00 0.00 16 6 0.03 -0.02 0.03 0.02 -0.01 0.01 0.00 -0.00 0.00 17 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.00 -0.00 0.00 18 1 0.00 0.03 -0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 19 1 -0.01 0.00 -0.03 0.00 -0.05 -0.03 0.00 -0.00 -0.00 20 1 -0.03 -0.08 -0.06 0.01 -0.02 -0.01 0.00 0.00 0.00 21 1 0.12 -0.06 0.03 0.06 -0.03 0.01 0.00 -0.00 0.00 22 1 0.03 -0.03 -0.05 0.02 -0.05 -0.03 0.00 -0.00 -0.00 23 6 0.06 -0.11 0.04 0.15 -0.10 0.03 -0.00 -0.00 0.00 24 6 0.05 -0.05 -0.02 0.09 -0.09 0.02 -0.00 0.00 0.00 25 6 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 26 1 0.07 0.10 -0.02 0.09 0.18 -0.05 -0.00 -0.00 0.00 27 1 -0.01 0.02 -0.01 -0.14 -0.02 0.02 0.00 0.00 -0.00 28 1 -0.04 0.01 -0.00 -0.16 -0.04 0.01 0.00 0.00 -0.00 29 8 -0.02 -0.01 0.03 -0.04 0.05 0.11 0.00 -0.00 -0.00 30 6 -0.02 0.01 0.05 -0.01 0.07 0.01 0.00 -0.00 -0.00 31 6 -0.05 0.08 -0.00 -0.04 0.07 -0.05 0.00 -0.00 0.00 32 8 -0.01 0.01 -0.08 -0.02 -0.02 -0.12 -0.00 0.00 0.00 33 1 0.09 0.03 -0.02 0.03 0.01 0.04 0.00 0.00 -0.00 34 1 -0.04 0.20 0.09 -0.03 0.13 -0.03 0.00 -0.00 0.00 35 1 0.01 -0.01 0.19 -0.01 0.07 0.04 0.00 -0.00 0.00 36 1 0.12 -0.01 -0.06 0.04 -0.04 -0.07 0.00 0.00 0.00 37 1 0.07 -0.17 0.03 0.28 -0.03 0.04 -0.01 -0.01 -0.00 38 1 0.16 -0.06 -0.03 0.28 -0.10 0.06 -0.00 0.00 -0.01 39 1 -0.08 -0.20 -0.04 -0.13 0.08 -0.06 -0.01 -0.02 -0.00 40 1 -0.38 0.19 -0.26 -0.21 0.08 -0.04 -0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 764.8002 766.9181 774.3814 Red. masses -- 2.1049 2.8673 2.6078 Frc consts -- 0.7254 0.9936 0.9214 IR Inten -- 14.4961 11.6525 7.5735 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.01 -0.07 -0.00 -0.07 -0.05 0.03 -0.06 2 6 -0.03 0.01 0.00 -0.02 -0.06 0.03 0.02 0.06 0.05 3 8 -0.00 -0.00 0.00 0.02 -0.01 0.07 0.01 -0.03 0.01 4 6 -0.12 0.15 0.00 0.04 -0.01 -0.01 0.07 -0.10 -0.00 5 6 0.05 -0.06 -0.00 0.01 0.02 0.03 -0.03 0.02 -0.01 6 6 -0.02 0.02 0.00 0.03 0.01 0.04 -0.00 -0.02 -0.01 7 6 0.09 -0.10 -0.00 -0.04 -0.01 0.01 -0.04 0.07 0.00 8 6 -0.02 0.02 -0.00 0.01 0.00 -0.05 0.01 -0.01 0.01 9 6 0.05 -0.06 -0.00 -0.00 0.02 -0.04 -0.03 0.04 -0.00 10 1 0.04 -0.05 -0.00 -0.02 0.00 -0.02 -0.02 0.05 -0.01 11 1 -0.30 0.35 0.00 0.09 0.01 -0.03 0.17 -0.21 0.00 12 1 -0.27 0.32 0.01 -0.00 -0.06 0.01 0.18 -0.19 0.01 13 1 -0.28 0.33 0.01 0.09 0.01 -0.00 0.13 -0.20 -0.01 14 1 0.05 -0.07 -0.01 -0.02 0.00 0.02 -0.05 0.07 -0.01 15 8 -0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.00 0.00 0.01 16 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 18 1 0.00 0.01 0.00 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.01 0.00 0.04 0.04 -0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 21 1 0.00 0.01 0.00 -0.06 -0.01 -0.02 0.01 -0.01 0.00 22 1 -0.01 0.01 -0.01 0.01 0.02 0.06 0.01 -0.01 0.00 23 6 0.03 -0.01 -0.06 -0.06 0.02 -0.12 0.06 -0.11 -0.06 24 6 0.00 -0.02 -0.03 0.01 -0.01 -0.08 0.01 -0.05 -0.05 25 6 -0.03 -0.03 0.00 0.04 0.03 -0.03 -0.03 -0.03 -0.01 26 1 -0.03 -0.03 0.02 0.07 0.10 -0.01 -0.04 -0.04 0.03 27 1 -0.02 -0.00 0.01 0.08 0.11 -0.01 0.02 0.01 0.01 28 1 -0.06 -0.06 0.03 -0.05 -0.02 0.03 -0.06 -0.07 0.04 29 8 0.01 -0.01 -0.02 0.02 0.03 0.25 0.00 -0.02 -0.10 30 6 0.00 -0.01 -0.01 0.02 -0.02 0.02 -0.00 -0.00 -0.02 31 6 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.00 0.04 -0.01 32 8 -0.01 0.05 0.09 0.00 -0.05 -0.10 -0.02 0.11 0.18 33 1 -0.06 0.07 -0.07 -0.02 -0.03 0.06 -0.10 0.14 -0.16 34 1 0.00 -0.03 -0.04 -0.01 -0.01 -0.07 -0.01 -0.04 -0.07 35 1 -0.00 -0.01 -0.04 -0.02 0.02 -0.09 -0.00 -0.02 -0.04 36 1 -0.02 -0.00 0.01 -0.05 -0.28 -0.03 -0.02 0.06 0.02 37 1 0.02 0.28 0.01 -0.09 0.49 -0.01 0.09 0.34 0.05 38 1 0.02 -0.16 0.21 -0.07 -0.23 0.32 0.12 -0.33 0.33 39 1 0.17 0.21 0.04 0.04 0.39 -0.01 0.00 0.30 -0.02 40 1 0.04 -0.16 0.21 -0.13 -0.18 0.27 -0.29 -0.11 0.18 37 38 39 A A A Frequencies -- 811.6593 830.3444 852.8918 Red. masses -- 1.1577 2.7282 1.6169 Frc consts -- 0.4494 1.1083 0.6930 IR Inten -- 6.9045 17.1727 56.9833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.10 0.04 -0.11 -0.05 0.03 0.02 2 6 -0.01 -0.03 -0.00 -0.05 -0.14 0.00 -0.04 -0.09 -0.03 3 8 0.01 0.00 0.02 0.03 -0.00 0.12 0.01 0.02 0.04 4 6 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.01 0.01 -0.00 5 6 0.00 0.00 0.01 0.02 0.02 0.04 -0.01 0.03 0.02 6 6 0.01 0.01 0.01 0.03 0.03 0.05 -0.03 0.08 0.03 7 6 -0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.02 -0.01 -0.00 8 6 0.00 0.00 -0.01 0.02 0.01 -0.06 0.05 -0.05 -0.03 9 6 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.04 -0.04 -0.01 10 1 0.00 -0.01 -0.00 0.00 -0.01 -0.04 -0.22 0.27 -0.02 11 1 -0.01 0.03 -0.01 0.03 0.10 -0.03 -0.29 0.39 -0.01 12 1 -0.03 0.02 -0.00 -0.07 0.03 0.00 0.01 -0.04 -0.02 13 1 0.01 0.02 0.00 0.08 0.07 0.00 0.36 -0.33 -0.02 14 1 0.01 -0.02 0.00 0.05 -0.04 0.03 0.20 -0.25 0.00 15 8 -0.01 -0.00 0.01 0.01 0.00 -0.06 -0.00 0.01 -0.02 16 6 0.04 0.01 -0.04 -0.01 -0.02 0.02 0.01 -0.01 0.01 17 6 0.03 0.01 -0.04 -0.01 0.00 0.03 0.00 -0.01 0.00 18 1 -0.24 -0.41 -0.11 0.10 0.22 0.06 0.01 0.04 0.01 19 1 0.02 0.30 0.37 -0.01 -0.11 -0.16 -0.01 -0.00 -0.03 20 1 -0.12 -0.06 0.13 0.04 0.01 -0.08 -0.01 -0.04 -0.04 21 1 -0.32 -0.32 -0.11 0.09 0.19 0.04 0.00 0.05 0.01 22 1 0.07 0.20 0.45 -0.03 -0.08 -0.17 -0.00 0.00 -0.01 23 6 0.02 -0.01 0.01 0.05 -0.01 0.02 0.02 0.01 0.02 24 6 0.01 -0.00 0.03 0.02 0.01 0.18 0.03 -0.05 -0.07 25 6 0.00 0.00 0.01 0.01 0.01 0.05 0.00 -0.03 -0.02 26 1 0.01 0.01 -0.02 0.04 0.02 -0.12 0.06 0.10 0.03 27 1 -0.04 -0.03 0.00 -0.23 -0.21 0.00 0.03 0.09 0.01 28 1 0.02 0.02 -0.02 0.17 0.17 -0.12 -0.18 -0.12 0.07 29 8 -0.00 -0.00 -0.03 -0.01 0.00 -0.12 -0.01 -0.01 0.02 30 6 -0.00 0.01 -0.00 -0.02 0.04 -0.02 0.00 0.01 0.01 31 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.03 -0.00 32 8 -0.00 -0.00 -0.00 -0.01 -0.05 -0.05 0.00 0.04 0.05 33 1 0.02 -0.01 -0.00 0.12 -0.08 0.03 -0.07 0.07 -0.04 34 1 -0.00 0.02 0.02 -0.00 0.09 0.10 -0.00 -0.02 -0.07 35 1 0.00 0.01 0.03 0.01 0.05 0.15 -0.00 -0.00 -0.06 36 1 0.02 0.05 -0.00 0.09 0.21 -0.04 -0.04 -0.04 0.02 37 1 0.08 -0.02 0.00 0.38 0.07 0.02 -0.05 -0.12 -0.01 38 1 0.01 0.01 -0.01 -0.05 -0.04 0.05 0.16 0.10 -0.11 39 1 -0.06 0.03 -0.02 -0.15 0.31 -0.06 -0.12 -0.16 -0.02 40 1 -0.02 0.00 0.01 -0.09 -0.10 0.17 0.05 0.11 -0.13 40 41 42 A A A Frequencies -- 855.4784 903.6308 910.1826 Red. masses -- 1.7710 2.0424 1.8675 Frc consts -- 0.7637 0.9826 0.9115 IR Inten -- 68.5729 6.8215 11.5756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.01 -0.04 0.03 -0.02 -0.01 -0.02 0.03 2 6 -0.05 -0.11 -0.04 0.05 -0.01 0.02 -0.04 -0.00 -0.00 3 8 0.01 0.02 0.05 -0.01 -0.00 0.00 0.01 0.01 -0.02 4 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 5 6 0.03 -0.01 0.02 -0.02 0.02 0.00 0.02 -0.02 0.01 6 6 0.07 -0.03 0.03 -0.01 0.01 -0.00 0.02 -0.00 0.01 7 6 -0.00 -0.03 0.00 0.03 -0.03 -0.00 -0.03 0.02 0.00 8 6 -0.04 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 -0.03 0.04 -0.02 -0.02 0.02 -0.00 0.02 -0.02 -0.00 10 1 0.23 -0.28 -0.01 0.10 -0.13 0.01 -0.10 0.13 -0.01 11 1 0.32 -0.30 -0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.09 0.07 -0.01 -0.15 0.18 0.01 0.14 -0.17 -0.01 13 1 -0.25 0.41 0.01 0.04 -0.06 -0.00 -0.04 0.08 0.00 14 1 -0.14 0.19 0.04 0.10 -0.13 -0.01 -0.08 0.12 0.02 15 8 -0.00 0.02 -0.02 0.08 -0.12 0.02 0.03 -0.03 0.01 16 6 0.01 -0.01 0.01 -0.08 -0.05 -0.09 -0.02 -0.01 -0.02 17 6 0.00 -0.01 0.00 -0.05 0.18 0.03 -0.01 0.04 0.00 18 1 0.01 0.04 0.01 0.13 -0.11 0.01 0.03 -0.05 -0.00 19 1 -0.01 -0.01 -0.03 0.08 -0.14 0.07 0.02 -0.04 0.02 20 1 -0.01 -0.04 -0.04 0.24 0.58 0.41 0.06 0.15 0.11 21 1 0.00 0.06 0.01 0.01 -0.24 -0.10 0.01 -0.07 -0.03 22 1 -0.00 0.00 -0.01 -0.01 -0.23 -0.10 0.00 -0.06 -0.02 23 6 0.03 0.02 0.03 0.00 -0.01 0.02 -0.01 0.04 -0.02 24 6 0.04 -0.06 -0.08 -0.00 -0.01 -0.02 0.04 0.00 0.02 25 6 0.00 -0.03 -0.03 0.01 0.01 -0.01 -0.00 -0.04 -0.01 26 1 0.07 0.12 0.03 0.00 0.00 0.01 0.07 0.11 0.02 27 1 0.03 0.10 0.02 0.04 0.03 -0.00 -0.04 0.05 0.03 28 1 -0.21 -0.13 0.08 -0.01 -0.01 0.01 -0.17 -0.10 0.06 29 8 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.11 0.03 30 6 0.00 0.01 0.01 0.01 0.01 0.02 -0.05 -0.02 -0.10 31 6 -0.00 0.03 -0.00 0.01 0.01 0.01 -0.05 -0.04 -0.08 32 8 0.00 0.04 0.05 -0.00 0.02 -0.01 0.04 -0.06 0.10 33 1 -0.08 0.08 -0.04 -0.06 0.03 0.04 0.32 -0.11 -0.32 34 1 -0.00 -0.03 -0.07 0.00 -0.03 -0.06 -0.02 0.19 0.29 35 1 -0.00 -0.00 -0.07 -0.00 -0.01 -0.06 0.01 0.04 0.32 36 1 -0.04 -0.04 0.02 -0.06 -0.00 0.06 0.32 -0.02 -0.39 37 1 -0.04 -0.15 -0.01 0.02 -0.07 0.01 -0.08 0.03 -0.01 38 1 0.18 0.11 -0.13 0.04 0.04 -0.05 0.01 0.03 -0.00 39 1 -0.14 -0.17 -0.02 -0.13 0.04 -0.02 0.01 -0.07 0.02 40 1 0.05 0.12 -0.14 -0.02 0.03 -0.00 0.04 0.00 -0.02 43 44 45 A A A Frequencies -- 912.2492 936.8425 947.5850 Red. masses -- 1.6517 1.7299 2.3638 Frc consts -- 0.8099 0.8945 1.2505 IR Inten -- 21.7250 7.0811 8.9569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.02 0.06 -0.03 0.00 0.00 0.00 2 6 0.08 -0.01 -0.00 0.02 -0.04 -0.01 0.00 -0.00 -0.00 3 8 -0.02 -0.00 0.02 -0.00 -0.00 0.04 -0.00 0.00 0.00 4 6 0.04 -0.02 -0.00 -0.05 0.05 0.00 -0.00 0.00 -0.00 5 6 -0.05 0.04 -0.01 0.02 -0.02 0.00 0.00 -0.00 -0.00 6 6 -0.03 0.01 -0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.00 7 6 0.07 -0.06 -0.00 -0.04 0.04 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 -0.05 0.06 0.00 0.03 -0.04 -0.01 0.00 -0.00 0.00 10 1 0.24 -0.32 0.02 -0.13 0.17 -0.02 -0.00 0.00 -0.00 11 1 0.00 -0.04 0.01 -0.05 0.07 -0.00 -0.00 -0.00 0.00 12 1 -0.34 0.43 0.02 0.21 -0.25 -0.01 0.00 -0.00 0.00 13 1 0.11 -0.18 -0.00 -0.13 0.17 0.01 -0.01 0.00 -0.00 14 1 0.21 -0.30 -0.04 -0.09 0.11 0.01 -0.00 0.00 -0.00 15 8 -0.02 0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 16 6 0.02 0.00 0.02 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 17 6 0.01 -0.04 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 18 1 -0.02 0.06 0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.02 0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.13 -0.10 0.02 0.04 0.02 0.00 0.00 0.00 21 1 -0.01 0.07 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 22 1 -0.00 0.05 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 23 6 -0.00 -0.05 0.02 0.07 -0.08 0.05 -0.00 -0.00 -0.00 24 6 -0.04 0.02 -0.01 -0.10 0.03 -0.04 0.00 -0.01 0.00 25 6 -0.01 0.03 -0.03 -0.05 0.09 -0.05 -0.00 0.00 -0.00 26 1 -0.11 -0.14 0.09 -0.31 -0.40 0.19 -0.00 -0.01 0.01 27 1 0.19 0.10 -0.02 0.43 0.17 -0.07 0.01 0.00 -0.00 28 1 0.08 -0.01 0.04 0.27 0.03 0.06 0.01 -0.00 0.00 29 8 0.00 0.06 0.03 -0.00 0.02 0.02 0.00 0.07 -0.00 30 6 -0.02 -0.03 -0.04 0.00 -0.04 -0.01 -0.07 -0.02 0.22 31 6 -0.02 -0.03 -0.03 -0.00 -0.02 0.02 0.09 -0.14 -0.18 32 8 0.02 -0.03 0.04 -0.00 -0.00 -0.00 -0.02 0.04 -0.02 33 1 0.15 -0.06 -0.14 0.02 -0.02 -0.01 0.20 -0.02 -0.62 34 1 -0.01 0.08 0.13 -0.00 -0.01 0.03 0.09 -0.02 -0.19 35 1 0.01 -0.00 0.14 0.00 -0.04 -0.00 -0.10 0.08 0.20 36 1 0.14 -0.04 -0.17 0.01 -0.06 -0.02 -0.22 0.29 0.47 37 1 -0.01 -0.04 0.02 0.19 -0.11 0.04 -0.02 -0.00 -0.00 38 1 0.05 -0.04 0.01 0.20 -0.03 -0.02 0.02 -0.00 0.00 39 1 -0.06 -0.00 -0.03 -0.04 0.04 -0.04 -0.01 -0.01 -0.00 40 1 -0.05 0.07 -0.06 0.06 0.06 -0.03 0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 974.8455 981.5811 997.2473 Red. masses -- 1.5199 1.8781 1.5209 Frc consts -- 0.8510 1.0661 0.8911 IR Inten -- 18.3455 25.0001 16.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.02 0.02 -0.05 -0.01 -0.01 -0.05 2 6 0.12 -0.00 0.00 0.17 0.00 0.01 0.09 0.01 0.01 3 8 -0.02 -0.01 0.03 -0.03 -0.02 0.05 -0.01 -0.02 0.03 4 6 0.01 0.04 -0.00 0.01 0.08 -0.00 -0.01 0.06 0.00 5 6 0.00 -0.01 -0.01 -0.04 0.05 -0.02 0.09 -0.08 -0.03 6 6 0.00 -0.05 -0.03 0.00 -0.07 -0.04 -0.08 0.04 -0.03 7 6 -0.03 0.06 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 8 6 0.06 -0.08 0.02 -0.06 0.04 0.04 -0.00 0.00 0.03 9 6 -0.05 0.05 -0.00 0.08 -0.08 0.01 0.00 0.00 -0.00 10 1 0.27 -0.40 0.04 -0.37 0.46 -0.00 -0.01 0.00 0.01 11 1 -0.39 0.44 0.03 0.20 -0.31 0.03 0.06 -0.03 0.04 12 1 0.29 -0.31 0.02 -0.01 0.02 0.02 -0.11 0.11 0.06 13 1 -0.25 0.20 0.01 -0.23 0.17 -0.01 0.25 -0.39 -0.03 14 1 0.01 -0.04 -0.02 0.21 -0.34 -0.06 -0.39 0.62 0.04 15 8 -0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 16 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 0.01 18 1 -0.01 0.04 0.01 -0.01 0.07 0.02 -0.01 0.04 0.01 19 1 -0.01 0.03 -0.00 -0.01 0.05 -0.00 -0.01 0.03 -0.00 20 1 -0.02 -0.04 -0.03 -0.02 -0.06 -0.05 -0.01 -0.04 -0.03 21 1 -0.02 0.03 -0.00 -0.03 0.03 -0.00 -0.02 0.02 -0.00 22 1 -0.01 0.01 -0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.00 23 6 -0.04 0.01 0.01 -0.05 0.01 0.02 -0.01 0.02 0.04 24 6 0.02 -0.01 0.00 0.02 -0.02 0.00 0.01 0.00 -0.00 25 6 0.02 -0.02 -0.00 0.03 -0.03 -0.01 0.01 -0.02 -0.03 26 1 0.09 0.11 -0.02 0.11 0.14 -0.01 0.04 0.07 0.05 27 1 -0.05 0.01 0.02 -0.05 0.04 0.02 0.06 0.11 0.01 28 1 -0.10 -0.04 0.01 -0.14 -0.07 0.03 -0.14 -0.11 0.07 29 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 30 6 -0.00 0.01 -0.00 -0.00 0.01 -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 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.00 33 1 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 36 1 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 37 1 -0.06 -0.04 0.00 -0.06 -0.07 0.00 0.07 -0.10 0.01 38 1 -0.11 0.02 -0.03 -0.15 0.04 -0.04 -0.14 0.08 -0.07 39 1 -0.14 0.06 -0.03 -0.24 0.10 -0.05 -0.17 0.14 -0.04 40 1 -0.05 -0.00 0.00 -0.05 -0.01 0.02 0.01 -0.07 0.08 49 50 51 A A A Frequencies -- 1015.1753 1017.5046 1044.2385 Red. masses -- 3.1227 2.4506 2.1419 Frc consts -- 1.8961 1.4949 1.3761 IR Inten -- 14.8384 24.5246 9.8601 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.06 -0.00 0.08 0.06 -0.02 -0.02 0.01 2 6 -0.05 0.07 0.03 0.10 -0.05 -0.04 -0.03 -0.01 -0.00 3 8 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.01 -0.01 4 6 -0.00 -0.05 0.01 -0.02 0.05 -0.00 0.01 -0.00 -0.00 5 6 -0.08 -0.04 0.19 -0.01 -0.08 0.14 0.02 0.04 0.11 6 6 0.02 0.00 0.03 -0.02 0.01 -0.00 -0.04 -0.04 -0.17 7 6 0.18 0.15 -0.04 0.13 0.10 -0.03 -0.06 -0.05 0.02 8 6 0.00 0.00 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.18 9 6 -0.11 -0.09 -0.15 -0.06 -0.07 -0.10 -0.01 0.00 -0.12 10 1 -0.13 -0.11 -0.14 -0.14 0.01 -0.11 0.21 0.14 -0.33 11 1 -0.03 -0.04 -0.07 -0.02 -0.07 -0.01 0.27 0.25 0.31 12 1 0.18 0.16 -0.04 0.10 0.13 -0.05 -0.06 -0.06 0.03 13 1 -0.04 0.02 0.07 0.06 -0.11 0.01 0.12 0.17 -0.40 14 1 -0.02 -0.21 0.16 -0.28 0.13 0.13 0.41 0.19 0.25 15 8 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.00 0.00 16 6 -0.01 0.05 0.01 0.01 -0.05 -0.01 -0.00 0.02 0.01 17 6 -0.01 -0.02 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.01 18 1 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.00 -0.03 -0.01 19 1 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.00 -0.02 -0.01 20 1 -0.01 -0.03 -0.02 0.01 0.02 0.01 0.00 0.01 0.01 21 1 0.00 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 22 1 0.00 0.04 0.01 -0.00 -0.04 -0.02 0.00 0.01 0.01 23 6 0.03 0.06 0.07 -0.04 -0.06 -0.08 0.02 0.01 -0.01 24 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.00 25 6 -0.02 -0.04 -0.08 0.02 0.04 0.08 -0.01 0.00 0.00 26 1 -0.01 0.03 0.16 0.03 -0.02 -0.17 -0.03 -0.03 0.00 27 1 0.19 0.25 0.01 -0.22 -0.27 -0.00 -0.00 -0.02 -0.00 28 1 -0.26 -0.24 0.16 0.26 0.25 -0.17 0.02 0.01 -0.00 29 8 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 30 6 0.01 -0.03 0.00 -0.01 0.04 -0.01 0.00 -0.01 -0.00 31 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 -0.01 0.01 32 8 0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.00 0.00 -0.00 33 1 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.00 0.00 34 1 0.00 -0.02 0.02 -0.00 0.02 -0.02 0.00 -0.00 0.01 35 1 0.00 -0.03 -0.02 -0.00 0.03 0.02 0.00 -0.01 -0.00 36 1 -0.02 -0.00 0.04 0.02 -0.00 -0.04 -0.00 -0.01 0.00 37 1 0.29 -0.14 0.01 -0.33 0.14 -0.01 0.03 0.02 -0.01 38 1 -0.23 0.15 -0.12 0.22 -0.15 0.13 0.05 0.01 -0.00 39 1 -0.07 0.22 -0.01 0.02 -0.21 0.01 0.01 -0.03 0.01 40 1 0.05 -0.19 0.19 -0.06 0.20 -0.21 -0.01 -0.01 0.01 52 53 54 A A A Frequencies -- 1055.0587 1065.6113 1072.5710 Red. masses -- 3.8804 3.7336 3.3283 Frc consts -- 2.5449 2.4979 2.2560 IR Inten -- 61.0053 30.6809 53.6203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.13 0.08 -0.02 -0.04 -0.04 -0.04 0.01 0.02 2 6 0.07 -0.00 -0.00 0.02 0.01 0.02 0.07 -0.04 -0.00 3 8 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 4 6 0.03 0.02 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.01 5 6 0.00 0.00 -0.02 0.01 0.02 -0.02 0.02 0.01 -0.02 6 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 6 0.01 0.01 0.00 0.01 0.01 0.02 0.01 0.01 0.02 8 6 -0.00 -0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.03 9 6 -0.00 -0.00 0.02 -0.02 -0.02 -0.00 -0.01 -0.02 0.00 10 1 -0.06 -0.06 0.09 -0.10 -0.06 0.07 -0.12 -0.06 0.09 11 1 -0.04 -0.03 -0.03 0.04 0.03 -0.02 0.02 0.01 -0.03 12 1 0.02 0.01 0.04 0.03 0.02 0.13 0.03 0.02 0.13 13 1 -0.05 -0.05 0.05 -0.07 -0.05 0.06 -0.08 -0.07 0.07 14 1 -0.04 -0.02 -0.04 0.11 0.07 0.02 0.06 0.10 0.01 15 8 -0.02 0.03 -0.01 0.05 -0.07 0.02 0.08 -0.12 0.02 16 6 0.00 -0.06 -0.02 -0.02 0.16 0.04 -0.02 0.26 0.07 17 6 0.02 0.02 0.03 -0.05 -0.06 -0.06 -0.10 -0.09 -0.11 18 1 -0.00 0.09 0.04 -0.00 -0.17 -0.07 0.02 -0.32 -0.13 19 1 0.00 0.09 0.03 -0.01 -0.19 -0.08 -0.01 -0.36 -0.14 20 1 -0.01 -0.03 -0.02 0.01 0.01 0.01 0.04 0.08 0.05 21 1 -0.00 -0.06 -0.02 -0.03 0.18 0.05 -0.05 0.32 0.09 22 1 -0.01 -0.04 -0.03 -0.00 0.17 0.06 0.01 0.27 0.12 23 6 0.19 0.11 -0.08 0.03 0.03 0.02 0.02 0.01 -0.03 24 6 0.10 0.15 -0.08 -0.01 -0.04 -0.12 0.00 0.01 0.02 25 6 -0.10 -0.05 0.07 -0.01 0.03 0.05 -0.01 0.01 0.03 26 1 -0.17 -0.21 -0.03 -0.05 -0.10 -0.10 -0.01 -0.02 -0.03 27 1 -0.21 -0.24 0.01 -0.07 -0.17 -0.02 -0.07 -0.08 0.01 28 1 0.03 0.04 -0.04 0.18 0.16 -0.11 0.07 0.06 -0.04 29 8 -0.00 0.11 -0.00 0.00 -0.14 0.09 0.00 0.09 -0.04 30 6 0.03 -0.15 -0.03 -0.03 0.24 -0.08 0.02 -0.14 0.05 31 6 0.02 -0.12 0.13 0.05 -0.20 0.05 -0.03 0.13 -0.04 32 8 -0.06 0.09 -0.06 -0.04 0.12 0.00 0.03 -0.08 0.01 33 1 0.05 -0.08 0.02 0.22 -0.20 -0.10 -0.14 0.15 0.01 34 1 0.01 -0.07 0.16 0.05 0.05 0.16 -0.03 -0.04 -0.11 35 1 0.03 -0.13 -0.06 0.04 0.11 0.18 -0.03 -0.06 -0.10 36 1 0.00 -0.11 0.01 0.17 0.19 -0.24 -0.08 -0.16 0.11 37 1 0.02 0.17 -0.05 -0.05 -0.09 -0.01 -0.13 0.05 -0.01 38 1 0.24 0.09 -0.03 0.15 0.10 -0.09 0.18 0.00 0.01 39 1 -0.39 -0.21 0.05 -0.22 0.09 -0.03 -0.22 -0.06 -0.01 40 1 -0.37 -0.11 -0.00 0.12 -0.09 0.09 0.02 0.04 -0.04 55 56 57 A A A Frequencies -- 1077.0406 1086.9398 1115.2108 Red. masses -- 1.6367 4.0604 1.8123 Frc consts -- 1.1186 2.8264 1.3280 IR Inten -- 6.4616 82.3441 20.3638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.12 0.17 -0.06 0.04 -0.03 -0.10 2 6 -0.01 -0.00 0.00 -0.04 -0.02 -0.02 -0.05 0.06 0.04 3 8 0.00 0.01 -0.03 0.01 0.00 0.01 0.02 -0.02 0.01 4 6 -0.02 -0.02 0.06 -0.06 -0.03 0.02 -0.02 -0.03 0.00 5 6 0.05 0.06 -0.05 0.01 0.01 0.00 -0.01 -0.01 0.01 6 6 -0.04 -0.04 -0.02 0.01 0.01 0.01 0.01 0.01 0.01 7 6 0.02 0.01 0.08 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 8 6 0.04 0.04 -0.09 0.01 0.01 -0.03 0.00 0.00 -0.00 9 6 -0.08 -0.07 -0.03 -0.01 -0.01 -0.01 0.01 0.01 -0.00 10 1 -0.31 -0.20 0.18 -0.00 0.03 -0.05 0.09 0.03 -0.06 11 1 0.21 0.16 -0.02 0.07 0.06 -0.01 0.00 0.01 0.00 12 1 0.08 0.05 0.49 0.00 -0.01 0.06 -0.02 -0.01 -0.07 13 1 -0.21 -0.14 0.14 0.01 0.02 0.01 0.05 0.04 -0.03 14 1 0.49 0.29 0.12 0.14 0.11 0.06 -0.02 -0.04 -0.00 15 8 -0.02 0.03 0.00 0.00 -0.01 -0.01 0.03 0.00 0.03 16 6 0.00 -0.06 -0.02 0.03 0.02 0.03 -0.07 -0.01 -0.05 17 6 0.03 0.02 0.03 -0.03 -0.00 -0.03 0.06 -0.00 0.04 18 1 -0.01 0.08 0.03 0.03 -0.11 -0.04 -0.07 0.17 0.05 19 1 0.00 0.09 0.03 0.01 -0.13 -0.02 -0.02 0.20 0.03 20 1 -0.01 -0.03 -0.02 0.04 0.09 0.06 -0.07 -0.16 -0.11 21 1 0.01 -0.07 -0.02 0.01 0.03 0.03 -0.02 -0.04 -0.05 22 1 -0.01 -0.05 -0.03 0.04 0.00 0.03 -0.07 0.01 -0.06 23 6 -0.00 0.00 -0.00 -0.11 -0.17 0.06 -0.01 0.00 0.07 24 6 -0.00 -0.01 0.00 0.03 -0.00 -0.01 0.01 -0.03 -0.10 25 6 0.00 0.01 0.00 0.05 -0.06 0.03 -0.00 0.03 0.09 26 1 -0.00 -0.01 -0.00 0.19 0.21 -0.09 -0.01 -0.06 -0.15 27 1 0.01 -0.00 -0.00 -0.22 -0.07 0.05 -0.18 -0.25 0.00 28 1 0.02 0.01 -0.01 -0.17 -0.03 -0.02 0.19 0.20 -0.14 29 8 0.00 -0.00 -0.00 -0.01 0.15 -0.03 -0.00 0.05 -0.00 30 6 -0.00 0.00 0.01 0.06 -0.15 -0.05 0.00 -0.05 0.02 31 6 -0.00 0.03 -0.02 0.00 -0.16 0.16 -0.00 0.04 -0.01 32 8 0.01 -0.02 0.01 -0.06 0.17 -0.08 0.01 -0.04 0.03 33 1 -0.02 0.03 -0.00 0.12 -0.15 0.04 -0.06 0.10 -0.11 34 1 -0.00 -0.00 -0.03 -0.01 0.03 0.21 -0.00 -0.03 -0.04 35 1 -0.01 0.00 -0.00 0.04 -0.07 -0.13 -0.01 -0.01 -0.03 36 1 -0.01 -0.01 0.01 -0.02 -0.10 0.02 0.01 -0.17 -0.04 37 1 -0.02 0.00 -0.00 -0.25 -0.16 0.07 -0.25 -0.21 0.03 38 1 0.02 -0.00 0.00 -0.28 -0.20 0.09 0.14 0.12 -0.12 39 1 -0.01 -0.01 0.00 0.22 0.14 -0.06 -0.31 0.23 -0.07 40 1 0.05 -0.00 0.00 0.12 0.18 -0.09 0.38 -0.12 0.15 58 59 60 A A A Frequencies -- 1135.0856 1139.5794 1152.7483 Red. masses -- 2.6274 2.5818 2.2554 Frc consts -- 1.9945 1.9754 1.7658 IR Inten -- 24.5549 66.6482 21.6501 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 -0.05 -0.01 -0.06 -0.02 -0.00 0.04 -0.00 2 6 -0.04 0.05 -0.02 -0.11 0.01 -0.01 -0.11 -0.06 -0.00 3 8 0.01 -0.02 0.05 0.01 -0.01 0.03 0.01 0.00 0.00 4 6 0.02 -0.00 0.00 0.17 0.11 -0.03 0.14 0.11 -0.03 5 6 -0.00 0.00 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.01 6 6 -0.00 -0.00 -0.01 -0.05 -0.04 -0.06 -0.04 -0.03 -0.05 7 6 -0.00 -0.00 0.00 0.03 0.02 0.01 0.02 0.02 0.01 8 6 -0.00 0.00 0.01 -0.03 -0.02 0.06 -0.02 -0.02 0.05 9 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 10 1 -0.02 -0.03 0.03 -0.22 -0.19 0.25 -0.21 -0.17 0.23 11 1 0.03 0.02 0.02 -0.03 -0.05 0.06 -0.02 -0.03 0.05 12 1 0.00 0.00 0.02 0.04 0.04 0.12 0.04 0.03 0.13 13 1 0.02 0.01 -0.03 -0.07 -0.08 -0.03 -0.04 -0.04 -0.06 14 1 -0.03 -0.05 -0.03 -0.21 -0.17 -0.13 -0.20 -0.14 -0.11 15 8 -0.11 0.06 -0.07 -0.04 0.03 -0.03 0.05 -0.03 0.02 16 6 0.18 -0.07 0.10 0.07 -0.03 0.04 -0.07 0.02 -0.03 17 6 -0.10 0.03 -0.06 -0.03 0.01 -0.02 0.03 -0.01 0.02 18 1 0.15 -0.27 -0.07 0.06 -0.09 -0.02 -0.05 0.08 0.02 19 1 0.05 -0.35 -0.02 0.02 -0.12 -0.00 -0.02 0.12 0.01 20 1 0.14 0.32 0.21 0.05 0.12 0.08 -0.04 -0.10 -0.06 21 1 0.08 -0.08 0.08 0.04 -0.04 0.03 -0.02 0.03 -0.03 22 1 0.20 -0.17 0.12 0.07 -0.07 0.04 -0.08 0.06 -0.05 23 6 0.00 -0.01 0.05 -0.01 0.04 0.01 -0.01 -0.04 0.00 24 6 0.08 0.09 -0.08 -0.08 -0.13 0.01 0.01 0.03 0.01 25 6 -0.04 -0.01 0.04 0.04 0.03 0.01 0.00 -0.02 -0.01 26 1 -0.09 -0.13 -0.02 0.07 0.08 -0.07 0.02 0.03 0.02 27 1 -0.10 -0.13 0.00 0.02 -0.02 -0.01 -0.01 0.03 0.01 28 1 0.03 0.04 -0.03 0.11 0.10 -0.06 -0.06 -0.04 0.02 29 8 0.01 -0.02 0.02 -0.02 0.05 -0.02 0.03 0.02 0.01 30 6 -0.07 0.01 0.01 0.09 -0.02 0.00 -0.12 -0.03 -0.03 31 6 0.06 0.05 -0.02 -0.08 -0.03 0.01 0.12 0.02 0.03 32 8 -0.01 -0.06 0.02 0.02 0.04 0.01 -0.04 0.01 -0.03 33 1 -0.16 0.15 -0.06 0.19 -0.12 -0.05 -0.27 0.17 0.07 34 1 0.06 -0.22 -0.05 -0.08 0.28 0.02 0.11 -0.39 0.00 35 1 -0.00 -0.14 0.14 -0.02 0.22 -0.21 0.02 -0.31 0.27 36 1 0.11 0.05 -0.10 -0.14 -0.22 0.10 0.22 0.22 -0.18 37 1 -0.20 -0.11 0.03 0.19 -0.03 -0.02 0.01 0.00 0.01 38 1 -0.17 0.04 -0.06 0.24 0.08 -0.04 0.02 -0.06 0.03 39 1 -0.16 0.12 -0.04 0.02 0.04 0.01 0.12 -0.01 -0.00 40 1 0.02 -0.05 0.05 0.23 -0.08 0.08 0.12 0.06 -0.02 61 62 63 A A A Frequencies -- 1166.7316 1168.7543 1181.7766 Red. masses -- 1.2258 2.2385 1.4376 Frc consts -- 0.9831 1.8016 1.1829 IR Inten -- 8.5133 46.0757 0.2718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.00 0.03 0.07 -0.01 -0.00 0.00 -0.00 2 6 -0.01 -0.01 -0.00 -0.07 -0.04 -0.01 -0.02 -0.01 -0.01 3 8 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 4 6 -0.00 -0.00 0.01 0.06 0.05 -0.02 0.03 0.02 -0.01 5 6 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.02 0.02 0.01 6 6 0.03 0.03 -0.05 -0.03 -0.03 -0.01 -0.02 -0.02 0.02 7 6 0.01 0.00 0.07 0.00 0.01 -0.04 0.01 0.00 0.01 8 6 -0.02 -0.02 -0.01 0.01 0.01 0.04 -0.04 -0.03 -0.00 9 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.03 0.02 -0.03 10 1 0.03 0.02 -0.04 -0.18 -0.13 0.20 0.18 0.14 -0.19 11 1 -0.22 -0.18 -0.10 0.21 0.17 0.13 -0.32 -0.27 -0.13 12 1 0.10 0.06 0.66 -0.05 -0.03 -0.35 0.02 0.01 0.07 13 1 0.32 0.28 -0.36 -0.17 -0.15 0.14 -0.16 -0.14 0.17 14 1 -0.21 -0.14 -0.10 -0.04 -0.02 -0.02 0.20 0.14 0.09 15 8 0.01 -0.01 0.00 0.04 -0.02 0.01 0.02 0.01 -0.04 16 6 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.07 -0.04 0.11 17 6 0.01 -0.00 0.00 0.02 -0.00 0.01 0.04 0.03 -0.07 18 1 -0.01 0.01 0.00 -0.04 0.03 0.01 -0.13 -0.25 -0.11 19 1 -0.00 0.03 0.00 -0.01 0.08 0.02 0.06 0.16 0.21 20 1 -0.01 -0.02 -0.01 -0.03 -0.06 -0.03 -0.09 -0.01 0.14 21 1 0.00 0.01 -0.00 0.00 0.02 -0.01 0.36 -0.06 0.14 22 1 -0.02 0.02 -0.01 -0.06 0.05 -0.05 -0.22 0.16 -0.33 23 6 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.00 -0.00 0.01 24 6 0.05 0.05 -0.01 0.16 0.14 -0.03 0.01 0.00 -0.01 25 6 -0.02 -0.01 -0.00 -0.07 -0.02 -0.00 -0.00 0.00 0.00 26 1 -0.05 -0.06 0.03 -0.17 -0.21 0.08 -0.01 -0.02 -0.00 27 1 -0.01 -0.01 -0.00 -0.02 -0.06 -0.01 -0.00 -0.01 -0.00 28 1 -0.02 -0.03 0.02 -0.05 -0.08 0.06 0.01 0.00 -0.00 29 8 -0.01 -0.02 0.00 -0.03 -0.07 0.00 -0.00 -0.00 0.00 30 6 0.03 0.01 0.01 0.08 0.04 0.03 0.00 0.00 0.00 31 6 -0.03 -0.00 -0.01 -0.08 -0.01 -0.03 -0.00 0.00 -0.00 32 8 0.01 -0.01 0.01 0.02 -0.04 0.02 0.00 -0.00 0.00 33 1 0.07 -0.04 -0.01 0.19 -0.11 -0.05 0.00 0.00 -0.01 34 1 -0.03 0.09 -0.00 -0.07 0.24 0.00 -0.00 0.00 0.00 35 1 -0.00 0.06 -0.06 0.00 0.17 -0.16 -0.00 0.01 -0.00 36 1 -0.06 -0.02 0.06 -0.16 -0.04 0.18 -0.00 -0.01 0.00 37 1 -0.09 -0.00 0.01 -0.27 -0.01 0.03 0.01 -0.01 0.00 38 1 -0.09 -0.02 0.01 -0.28 -0.08 0.02 -0.02 0.01 -0.01 39 1 -0.01 0.00 -0.01 -0.01 0.02 -0.02 0.03 0.01 -0.00 40 1 -0.03 0.02 -0.02 -0.04 0.08 -0.05 -0.01 -0.00 0.01 64 65 66 A A A Frequencies -- 1183.0445 1202.3335 1231.4835 Red. masses -- 1.4038 1.2927 1.3035 Frc consts -- 1.1576 1.1010 1.1647 IR Inten -- 2.6089 6.9595 11.5069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.01 0.02 0.01 -0.00 0.01 2 6 0.03 0.02 -0.01 0.02 -0.04 -0.01 -0.00 0.01 0.00 3 8 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 4 6 -0.05 -0.04 0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.00 5 6 -0.03 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.03 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.05 0.04 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.03 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.00 10 1 -0.21 -0.16 0.22 -0.05 -0.02 0.04 0.01 -0.00 -0.01 11 1 0.40 0.33 0.16 0.05 0.04 0.02 -0.01 -0.00 -0.00 12 1 -0.02 -0.01 -0.09 0.00 0.00 0.01 -0.00 -0.00 -0.00 13 1 0.20 0.17 -0.21 0.02 0.02 -0.02 0.00 0.00 0.00 14 1 -0.24 -0.17 -0.11 -0.04 -0.02 -0.01 0.01 0.00 0.00 15 8 0.01 0.01 -0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 16 6 -0.05 -0.03 0.09 -0.01 0.01 -0.00 0.00 -0.00 0.00 17 6 0.03 0.02 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.10 -0.20 -0.08 -0.01 -0.00 -0.00 0.00 0.00 0.00 19 1 0.04 0.11 0.17 -0.00 0.02 0.00 0.00 -0.00 -0.00 20 1 -0.07 -0.01 0.11 -0.00 -0.01 -0.00 0.00 0.00 -0.00 21 1 0.28 -0.04 0.11 -0.00 0.02 0.00 0.00 -0.01 -0.00 22 1 -0.17 0.12 -0.25 -0.02 0.03 -0.01 0.00 -0.01 0.00 23 6 0.00 0.01 -0.01 -0.01 0.02 0.07 -0.01 -0.00 -0.04 24 6 -0.03 -0.01 0.02 0.00 -0.03 -0.10 0.04 -0.03 0.08 25 6 0.01 0.00 -0.01 -0.00 0.01 0.05 -0.02 0.01 -0.03 26 1 0.03 0.04 -0.00 -0.00 -0.03 -0.11 -0.05 -0.04 0.09 27 1 0.01 0.03 0.00 -0.07 -0.13 0.00 0.10 0.06 -0.02 28 1 -0.01 -0.00 -0.00 0.07 0.10 -0.07 0.02 -0.06 0.06 29 8 0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.04 -0.02 -0.03 30 6 -0.01 -0.00 -0.00 0.02 0.01 0.02 0.05 0.02 0.02 31 6 0.01 -0.00 0.00 0.02 0.01 0.01 0.06 0.01 0.02 32 8 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.04 0.01 -0.03 33 1 -0.01 -0.01 0.03 -0.06 0.16 -0.28 -0.12 0.20 -0.26 34 1 0.00 -0.01 -0.00 0.02 -0.12 0.10 0.06 -0.32 0.37 35 1 0.00 -0.01 0.01 -0.02 0.12 -0.01 -0.10 0.53 0.11 36 1 0.01 0.02 -0.01 0.01 -0.26 -0.09 0.01 -0.41 -0.13 37 1 -0.01 0.02 -0.01 0.43 -0.07 0.02 -0.15 0.06 -0.02 38 1 0.05 -0.00 0.01 -0.36 0.07 -0.06 0.04 -0.04 0.04 39 1 -0.08 -0.00 -0.00 0.46 0.01 0.04 -0.18 -0.03 -0.01 40 1 -0.01 -0.00 -0.01 -0.38 -0.01 -0.01 0.14 0.02 -0.02 67 68 69 A A A Frequencies -- 1238.7325 1256.7102 1278.1297 Red. masses -- 1.9079 1.5820 1.1609 Frc consts -- 1.7249 1.4721 1.1174 IR Inten -- 110.3823 40.6142 16.6116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 -0.00 0.01 2 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.02 0.03 -0.04 3 8 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.03 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.02 11 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 13 1 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 14 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.02 0.01 15 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.02 -0.05 18 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.11 -0.16 -0.08 19 1 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.04 0.17 0.16 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.07 21 1 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.27 0.67 0.07 22 1 -0.00 0.01 0.00 -0.00 0.02 0.00 0.15 -0.54 -0.07 23 6 -0.05 0.05 -0.00 -0.04 0.04 -0.01 0.01 0.01 -0.01 24 6 0.16 -0.16 0.03 0.11 -0.12 0.04 -0.00 -0.02 0.00 25 6 -0.07 0.06 -0.01 -0.04 0.04 -0.01 -0.00 0.01 -0.00 26 1 -0.20 -0.23 0.07 -0.12 -0.13 0.05 -0.00 -0.00 -0.00 27 1 0.19 -0.06 -0.07 0.16 -0.03 -0.05 0.02 0.00 -0.00 28 1 0.21 -0.00 0.08 0.16 0.00 0.05 0.02 0.01 -0.00 29 8 -0.01 0.04 -0.03 0.01 0.01 0.03 0.00 0.00 0.00 30 6 -0.07 -0.02 0.03 0.03 -0.01 -0.07 -0.00 -0.00 -0.00 31 6 0.04 -0.02 -0.02 -0.05 0.03 0.05 -0.00 0.00 0.00 32 8 -0.00 0.05 0.01 -0.02 -0.01 -0.03 0.00 0.00 -0.00 33 1 0.03 -0.21 0.50 -0.07 0.22 -0.40 -0.01 0.01 -0.02 34 1 0.03 0.17 -0.43 -0.05 -0.04 0.31 -0.00 0.00 0.00 35 1 -0.06 0.04 0.16 0.12 -0.32 -0.22 0.00 -0.02 -0.01 36 1 0.12 -0.24 -0.20 -0.06 0.55 0.21 0.00 0.03 0.00 37 1 -0.09 -0.02 -0.02 -0.07 -0.01 -0.02 -0.00 0.00 -0.01 38 1 -0.23 0.04 -0.01 -0.06 0.03 -0.01 -0.07 -0.00 0.01 39 1 0.08 0.02 0.01 0.08 0.02 0.00 -0.08 -0.01 0.00 40 1 -0.08 -0.01 0.00 0.07 -0.02 0.02 -0.09 0.00 -0.02 70 71 72 A A A Frequencies -- 1286.5831 1306.5883 1319.3310 Red. masses -- 1.5337 1.3580 2.4694 Frc consts -- 1.4958 1.3659 2.5325 IR Inten -- 67.0948 31.2485 2.4891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.00 0.03 0.02 0.07 0.02 0.02 0.03 2 6 0.07 0.02 0.03 -0.02 0.06 -0.07 -0.03 -0.02 0.01 3 8 -0.01 0.01 -0.02 0.00 -0.03 0.06 0.01 0.02 -0.03 4 6 -0.01 -0.01 0.02 -0.01 -0.02 -0.05 0.04 0.03 0.25 5 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.04 -0.04 -0.06 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.06 0.06 -0.11 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.09 8 6 0.00 0.00 -0.01 0.01 0.01 0.01 -0.09 -0.08 -0.06 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.04 -0.08 10 1 0.01 0.03 -0.03 -0.05 -0.06 0.08 0.23 0.17 -0.28 11 1 0.03 0.02 0.01 -0.07 -0.06 -0.02 0.27 0.24 0.10 12 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 13 1 -0.00 -0.00 0.00 0.05 0.05 -0.05 -0.26 -0.24 0.26 14 1 -0.03 -0.02 -0.02 0.10 0.07 0.05 -0.27 -0.21 -0.16 15 8 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 16 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 17 6 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 18 1 -0.02 -0.07 -0.03 0.01 0.05 0.02 -0.01 -0.01 -0.01 19 1 0.02 0.01 0.04 -0.01 -0.00 -0.03 0.00 0.01 0.01 20 1 -0.02 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.01 21 1 -0.04 0.15 0.03 0.02 -0.11 -0.02 -0.01 0.04 0.01 22 1 0.04 -0.14 -0.01 -0.03 0.09 0.00 0.02 -0.06 0.00 23 6 -0.08 -0.05 0.00 -0.03 -0.02 -0.05 0.01 -0.01 -0.03 24 6 0.08 0.06 -0.02 0.01 -0.01 -0.03 -0.01 -0.01 -0.01 25 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 26 1 -0.03 -0.05 0.02 -0.01 -0.02 -0.06 0.01 0.00 -0.03 27 1 -0.06 -0.05 -0.00 0.02 -0.03 -0.00 0.01 -0.00 0.00 28 1 -0.06 -0.04 0.03 0.01 0.03 -0.02 0.00 0.02 -0.02 29 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 30 6 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 31 6 0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.01 32 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 33 1 0.02 -0.03 0.05 0.00 0.03 -0.08 0.00 0.02 -0.05 34 1 0.00 0.00 -0.02 -0.01 0.05 -0.10 -0.00 0.02 -0.06 35 1 -0.00 0.00 0.02 0.02 -0.10 -0.05 0.01 -0.05 -0.03 36 1 -0.02 -0.08 -0.01 0.02 -0.03 -0.04 0.01 -0.02 -0.02 37 1 0.30 0.07 0.01 0.54 0.17 -0.05 0.18 0.07 -0.02 38 1 0.27 -0.01 -0.01 -0.37 -0.13 0.09 -0.25 -0.07 0.05 39 1 0.42 -0.01 0.02 -0.45 -0.15 0.02 -0.28 -0.10 0.00 40 1 0.71 0.04 0.06 0.34 0.14 -0.11 0.10 0.06 -0.03 73 74 75 A A A Frequencies -- 1333.1607 1354.6807 1370.2529 Red. masses -- 1.9795 2.1828 1.3574 Frc consts -- 2.0729 2.3601 1.5017 IR Inten -- 6.2192 90.6526 0.8691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.05 0.04 -0.01 -0.00 0.01 0.01 2 6 0.01 -0.03 0.05 0.02 -0.10 0.18 0.00 -0.02 0.03 3 8 0.00 0.01 -0.02 -0.00 0.04 -0.11 0.00 0.01 -0.02 4 6 0.01 0.01 -0.01 -0.00 0.01 -0.04 0.00 0.00 -0.00 5 6 -0.13 -0.11 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.05 0.04 -0.03 -0.03 -0.03 0.03 -0.00 -0.00 0.00 7 6 0.03 0.02 0.13 -0.00 -0.00 -0.04 -0.00 0.00 -0.01 8 6 -0.06 -0.05 -0.00 0.03 0.02 0.02 0.00 0.00 0.00 9 6 0.10 0.08 -0.08 -0.02 -0.02 0.02 -0.00 -0.00 0.00 10 1 -0.35 -0.27 0.42 0.01 0.01 -0.02 0.00 0.00 -0.01 11 1 -0.16 -0.13 -0.05 -0.05 -0.04 -0.02 -0.01 -0.01 -0.00 12 1 -0.05 -0.03 -0.36 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.18 0.16 -0.17 0.05 0.05 -0.06 0.01 0.01 -0.01 14 1 0.38 0.29 0.21 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 15 8 -0.01 0.01 -0.00 -0.03 0.02 -0.02 -0.01 0.00 -0.01 16 6 0.00 0.00 0.01 -0.00 0.04 0.03 -0.00 0.02 0.01 17 6 0.00 0.00 -0.00 0.02 0.02 -0.00 0.01 0.01 0.01 18 1 -0.00 -0.02 -0.00 -0.05 -0.12 -0.03 -0.03 -0.06 -0.01 19 1 0.00 -0.01 0.00 0.03 -0.03 -0.01 0.01 -0.03 -0.03 20 1 -0.01 -0.00 0.00 -0.06 -0.08 -0.04 -0.04 -0.05 -0.04 21 1 0.02 0.00 0.01 0.11 -0.12 0.02 0.05 -0.09 -0.00 22 1 0.01 -0.02 0.00 0.13 -0.38 -0.01 0.05 -0.15 -0.01 23 6 0.00 -0.00 0.00 0.13 -0.00 -0.02 0.01 0.00 0.00 24 6 -0.00 0.00 -0.00 -0.06 -0.02 0.01 -0.01 -0.03 -0.06 25 6 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.02 26 1 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.03 -0.09 27 1 -0.01 0.00 0.00 -0.00 0.03 0.01 0.01 -0.05 -0.01 28 1 -0.01 -0.00 -0.00 -0.02 0.02 -0.02 -0.01 0.04 -0.03 29 8 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.02 30 6 0.00 0.00 -0.00 -0.01 0.02 0.01 0.03 -0.07 -0.04 31 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 0.01 0.03 -0.11 32 8 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 33 1 0.00 -0.00 -0.00 0.01 0.08 -0.19 -0.05 -0.17 0.48 34 1 -0.00 -0.00 -0.00 -0.01 0.07 -0.22 0.01 -0.15 0.52 35 1 0.00 0.00 0.00 0.02 -0.09 -0.06 -0.06 0.28 0.20 36 1 -0.00 -0.00 0.00 0.04 -0.11 -0.09 -0.13 0.30 0.24 37 1 -0.02 -0.01 0.00 -0.21 -0.02 0.00 0.13 0.01 -0.00 38 1 -0.00 0.00 -0.00 -0.56 -0.13 0.08 -0.20 -0.02 0.01 39 1 0.01 0.01 -0.01 -0.14 -0.11 -0.02 -0.09 -0.04 -0.00 40 1 0.00 -0.01 0.01 0.34 0.03 0.07 0.07 0.02 0.00 76 77 78 A A A Frequencies -- 1377.9111 1379.5240 1387.3311 Red. masses -- 1.3202 1.3432 1.6302 Frc consts -- 1.4769 1.5061 1.8487 IR Inten -- 3.1869 0.7865 31.6623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.05 0.01 -0.00 0.07 -0.00 -0.00 2 6 0.00 0.02 -0.02 0.00 0.02 -0.01 -0.00 -0.07 0.10 3 8 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.03 -0.06 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 10 1 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.01 -0.02 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.03 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.01 15 8 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.02 -0.01 16 6 0.01 -0.03 -0.01 0.02 -0.05 -0.01 0.00 0.04 0.02 17 6 -0.02 -0.03 -0.02 -0.03 -0.07 -0.05 -0.02 -0.11 -0.06 18 1 0.05 0.14 0.01 0.11 0.32 0.03 0.06 0.41 0.02 19 1 -0.03 0.09 0.08 -0.07 0.24 0.20 -0.10 0.37 0.25 20 1 0.08 0.11 0.10 0.20 0.27 0.24 0.23 0.28 0.30 21 1 -0.05 0.11 0.01 -0.09 0.23 0.02 0.05 -0.06 0.02 22 1 -0.05 0.18 0.01 -0.09 0.32 0.03 0.08 -0.19 0.01 23 6 0.05 0.00 0.00 0.08 0.01 -0.00 -0.09 -0.01 -0.00 24 6 -0.02 -0.01 -0.01 -0.03 -0.03 0.00 0.03 0.02 -0.01 25 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 26 1 0.03 0.05 -0.03 -0.02 -0.05 -0.00 0.01 0.02 -0.01 27 1 0.05 0.04 0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.00 28 1 0.05 0.04 -0.05 -0.04 -0.00 0.01 0.00 -0.01 0.00 29 8 -0.01 -0.01 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 30 6 0.01 -0.07 -0.09 -0.00 0.03 0.04 0.00 -0.01 -0.01 31 6 0.01 0.02 0.07 -0.00 -0.00 -0.05 -0.00 0.00 0.01 32 8 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 33 1 -0.05 0.11 -0.12 0.01 -0.08 0.12 0.00 0.01 -0.02 34 1 -0.00 0.13 -0.41 0.00 -0.09 0.29 -0.00 0.01 -0.06 35 1 -0.13 0.54 0.36 0.06 -0.23 -0.15 -0.01 0.04 0.03 36 1 -0.06 0.32 0.12 0.01 -0.12 -0.03 -0.00 0.02 0.01 37 1 -0.10 -0.02 0.01 -0.21 -0.04 0.01 0.29 0.06 -0.01 38 1 -0.16 -0.02 0.01 -0.30 -0.04 0.03 0.28 0.03 -0.02 39 1 0.12 -0.02 0.01 0.13 -0.05 -0.00 -0.28 0.04 -0.01 40 1 0.12 0.01 0.02 0.19 -0.00 0.06 -0.18 0.00 -0.05 79 80 81 A A A Frequencies -- 1397.8305 1399.6743 1469.3887 Red. masses -- 1.2959 1.6520 1.1349 Frc consts -- 1.4919 1.9068 1.4437 IR Inten -- 18.2297 53.5840 1.6343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.04 0.01 -0.00 0.01 0.05 -0.02 2 6 0.00 -0.00 0.01 -0.01 -0.04 0.12 0.00 0.01 0.00 3 8 0.00 0.00 -0.01 0.00 0.03 -0.08 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.04 5 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 6 6 -0.00 -0.00 0.00 -0.02 -0.02 0.02 0.02 0.02 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.03 8 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.02 0.00 9 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 10 1 -0.00 0.00 -0.00 0.02 0.02 -0.03 0.00 -0.00 0.03 11 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 0.08 0.07 0.06 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.03 0.02 0.15 13 1 0.00 0.00 -0.00 0.04 0.03 -0.05 -0.04 -0.03 0.07 14 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.03 0.02 0.04 15 8 0.00 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.00 16 6 0.00 -0.01 -0.00 0.03 -0.14 -0.03 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.03 0.07 0.01 -0.00 0.00 0.00 18 1 0.01 -0.01 -0.00 0.08 -0.20 -0.02 0.03 -0.02 0.00 19 1 0.00 -0.01 0.00 0.07 -0.22 -0.02 -0.00 0.02 0.01 20 1 -0.00 -0.00 -0.00 -0.09 -0.04 -0.08 0.02 0.00 -0.03 21 1 -0.01 0.04 0.00 -0.16 0.54 0.06 -0.00 -0.01 0.00 22 1 -0.01 0.04 0.00 -0.18 0.58 0.08 -0.00 -0.00 -0.01 23 6 0.00 -0.01 0.00 -0.04 -0.01 -0.00 -0.00 -0.05 0.02 24 6 0.03 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 25 6 -0.11 -0.10 0.03 0.01 0.00 0.00 -0.01 0.01 -0.00 26 1 0.20 0.46 -0.13 -0.01 -0.03 -0.01 0.04 0.09 -0.06 27 1 0.45 0.36 0.12 -0.03 -0.03 -0.01 0.08 -0.14 -0.06 28 1 0.44 0.22 -0.31 -0.04 -0.01 0.02 0.04 -0.09 0.12 29 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.03 0.04 0.00 -0.00 0.01 -0.01 0.01 -0.00 34 1 0.00 -0.00 0.07 -0.00 -0.00 0.00 0.00 0.02 -0.00 35 1 0.02 -0.07 -0.04 -0.00 0.01 0.02 0.02 -0.03 0.04 36 1 0.00 -0.06 -0.01 -0.01 0.02 0.01 -0.04 -0.03 0.01 37 1 -0.02 -0.01 0.00 0.19 0.04 -0.01 -0.04 0.48 0.13 38 1 -0.02 -0.01 0.00 0.06 -0.00 -0.00 -0.03 0.22 -0.42 39 1 0.01 -0.00 -0.00 -0.26 -0.01 -0.01 -0.02 -0.43 -0.09 40 1 0.03 0.00 0.01 -0.04 0.00 0.00 -0.03 -0.19 0.40 82 83 84 A A A Frequencies -- 1470.9534 1475.8126 1481.0855 Red. masses -- 1.9505 1.0446 1.0746 Frc consts -- 2.4865 1.3404 1.3889 IR Inten -- 11.2439 3.1503 2.8245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.01 0.04 -0.02 2 6 0.01 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.01 -0.01 3 8 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.02 -0.01 -0.13 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.05 -0.05 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.10 0.08 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.02 -0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.10 -0.08 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.06 0.05 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.02 -0.01 0.14 -0.00 -0.00 -0.00 0.01 0.00 -0.01 11 1 0.28 0.24 0.21 -0.01 -0.01 -0.01 0.00 0.00 -0.00 12 1 0.09 0.06 0.58 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 13 1 -0.17 -0.16 0.30 0.00 0.00 -0.01 0.01 0.01 -0.01 14 1 0.08 0.05 0.14 -0.00 -0.00 -0.00 0.01 0.01 0.00 15 8 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.01 -0.00 0.01 0.01 -0.02 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.01 0.03 0.01 -0.04 0.00 -0.00 0.00 18 1 -0.01 0.03 -0.00 -0.23 0.42 0.01 -0.01 -0.00 -0.00 19 1 0.02 -0.04 0.02 0.20 -0.44 0.10 -0.00 0.01 -0.01 20 1 -0.04 -0.01 0.05 -0.44 -0.20 0.53 0.00 0.00 -0.00 21 1 0.03 0.04 0.01 -0.02 -0.02 -0.02 -0.00 -0.01 -0.00 22 1 0.00 0.03 0.04 0.02 0.02 0.03 -0.00 -0.00 -0.00 23 6 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.02 0.03 -0.01 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 25 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.03 26 1 -0.02 -0.05 0.03 0.00 0.01 -0.00 -0.05 -0.00 0.49 27 1 -0.04 0.08 0.03 0.00 -0.01 -0.01 -0.41 0.24 0.11 28 1 -0.03 0.05 -0.07 0.01 -0.01 0.01 0.23 0.09 -0.13 29 8 -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 -0.01 31 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 34 1 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 35 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.02 0.07 36 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.03 37 1 0.03 -0.22 -0.06 -0.00 0.02 0.01 0.08 -0.23 -0.07 38 1 0.02 -0.10 0.19 -0.01 0.01 -0.02 0.03 -0.10 0.21 39 1 -0.03 0.17 0.03 0.00 -0.03 -0.01 -0.01 -0.38 -0.08 40 1 0.02 0.07 -0.15 -0.00 -0.01 0.03 -0.03 -0.16 0.35 85 86 87 A A A Frequencies -- 1483.0282 1490.1462 1496.3821 Red. masses -- 1.0704 1.0632 1.0433 Frc consts -- 1.3870 1.3909 1.3764 IR Inten -- 4.8315 2.1964 1.8154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 -0.02 0.01 -0.00 0.00 -0.00 2 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.02 18 1 0.02 0.00 0.00 0.05 0.01 0.00 0.63 0.06 0.04 19 1 0.00 -0.00 0.02 0.02 -0.02 0.05 0.16 -0.12 0.58 20 1 -0.00 -0.00 -0.01 -0.02 -0.02 -0.01 -0.15 -0.19 -0.23 21 1 0.00 0.01 0.00 -0.02 -0.01 -0.00 -0.18 -0.12 -0.03 22 1 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.03 -0.06 -0.20 23 6 0.02 -0.03 0.01 0.00 -0.03 0.01 -0.00 0.01 -0.00 24 6 -0.01 -0.01 -0.02 0.02 -0.03 0.01 -0.00 0.00 -0.00 25 6 -0.01 -0.00 -0.04 0.04 -0.03 0.01 -0.00 0.00 -0.00 26 1 0.06 0.27 0.47 -0.13 -0.31 0.09 0.01 0.02 -0.01 27 1 -0.30 -0.11 -0.03 -0.18 0.47 0.19 0.02 -0.03 -0.01 28 1 0.44 -0.14 0.20 -0.20 0.29 -0.41 0.01 -0.02 0.03 29 8 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 32 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.04 0.00 0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 34 1 0.00 0.03 0.04 -0.00 -0.03 -0.01 0.00 0.00 -0.00 35 1 -0.01 0.01 -0.01 -0.02 0.03 -0.06 0.00 -0.00 0.00 36 1 0.01 0.02 0.00 0.05 0.04 -0.02 -0.00 -0.00 0.00 37 1 -0.01 0.23 0.07 -0.04 0.33 0.09 0.01 -0.05 -0.01 38 1 -0.10 0.10 -0.21 -0.05 0.16 -0.30 0.01 -0.02 0.04 39 1 -0.01 0.30 0.06 -0.00 0.13 0.03 0.00 -0.01 -0.00 40 1 0.04 0.14 -0.29 0.01 0.05 -0.12 -0.00 -0.00 0.01 88 89 90 A A A Frequencies -- 1508.9309 1511.0562 1519.4225 Red. masses -- 2.1348 1.0910 1.1042 Frc consts -- 2.8638 1.4678 1.5020 IR Inten -- 9.7236 0.7851 0.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 2 6 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 8 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.10 0.08 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.08 -0.06 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.06 -0.05 0.12 -0.00 -0.00 0.01 0.00 0.00 -0.00 7 6 0.07 0.06 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.08 -0.07 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.06 -0.05 0.11 -0.00 -0.00 0.01 0.00 0.00 -0.00 10 1 0.32 0.25 -0.28 0.01 0.01 -0.01 -0.00 -0.00 0.00 11 1 0.35 0.30 0.10 0.02 0.01 0.00 -0.01 -0.00 -0.00 12 1 0.08 0.07 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.30 0.27 -0.28 0.01 0.01 -0.01 -0.00 -0.00 0.00 14 1 0.31 0.25 0.09 0.01 0.01 0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.03 0.01 0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.01 0.00 -0.02 -0.05 -0.03 -0.00 -0.01 -0.00 27 1 -0.00 -0.00 -0.00 0.01 0.04 0.01 -0.01 -0.01 -0.00 28 1 0.01 -0.00 0.00 -0.06 0.02 -0.04 -0.01 -0.00 0.00 29 8 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 30 6 -0.00 -0.00 0.01 0.01 0.03 -0.04 -0.02 -0.03 0.06 31 6 -0.00 0.00 0.00 0.03 -0.05 -0.02 0.03 -0.05 -0.02 32 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 33 1 0.03 -0.01 0.00 -0.48 0.17 0.01 -0.45 0.13 0.05 34 1 -0.00 -0.03 -0.01 0.03 0.50 0.14 0.03 0.45 0.14 35 1 -0.02 0.03 -0.05 0.15 -0.22 0.39 -0.17 0.24 -0.43 36 1 0.05 0.03 -0.02 -0.36 -0.24 0.15 0.41 0.23 -0.19 37 1 -0.01 0.00 0.00 -0.02 0.02 0.00 0.01 -0.02 -0.01 38 1 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.01 0.02 39 1 0.01 0.03 0.01 -0.00 0.07 0.01 0.01 -0.07 -0.01 40 1 0.01 0.02 -0.03 -0.01 0.03 -0.06 0.00 -0.03 0.06 91 92 93 A A A Frequencies -- 1521.9615 1610.8125 1622.5307 Red. masses -- 1.0938 5.6712 5.4529 Frc consts -- 1.4928 8.6699 8.4578 IR Inten -- 0.7115 0.8131 8.9924 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 -0.02 0.01 -0.01 0.04 0.01 0.01 0.01 3 8 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 4 6 -0.00 -0.00 0.00 -0.03 -0.02 -0.30 -0.15 -0.12 -0.00 5 6 0.00 0.00 -0.00 0.08 0.06 0.17 0.24 0.20 0.04 6 6 -0.00 -0.00 -0.00 0.04 0.04 -0.23 -0.19 -0.17 0.11 7 6 0.00 0.00 0.01 0.04 0.03 0.36 0.11 0.10 0.01 8 6 0.00 0.00 -0.00 -0.05 -0.04 -0.19 -0.23 -0.19 -0.05 9 6 -0.00 -0.00 0.00 -0.07 -0.07 0.22 0.20 0.17 -0.09 10 1 -0.00 0.00 -0.00 0.25 0.19 -0.13 -0.15 -0.12 0.30 11 1 -0.01 -0.00 -0.01 0.14 0.13 -0.11 0.28 0.23 0.19 12 1 -0.00 -0.00 -0.02 -0.09 -0.07 -0.51 0.11 0.10 -0.07 13 1 -0.00 0.00 -0.00 -0.21 -0.18 0.03 0.16 0.15 -0.30 14 1 -0.00 -0.00 -0.00 -0.18 -0.15 0.05 -0.25 -0.19 -0.21 15 8 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 16 6 -0.06 -0.01 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.19 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 19 1 0.04 -0.02 0.18 -0.00 -0.00 -0.01 -0.00 0.00 0.00 20 1 -0.05 -0.05 -0.07 0.00 0.01 0.00 -0.00 -0.00 -0.00 21 1 0.67 0.20 0.05 -0.03 0.01 0.00 0.01 0.00 0.00 22 1 0.13 -0.07 0.63 -0.01 0.02 -0.02 -0.00 -0.00 0.01 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -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 8 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 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 38 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 39 1 0.01 -0.01 -0.00 -0.04 0.02 -0.00 -0.01 -0.00 0.00 40 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 2879.1757 2956.6367 2995.1314 Red. masses -- 1.0731 1.0725 1.0371 Frc consts -- 5.2411 5.5236 5.4815 IR Inten -- 123.0475 109.3349 100.0889 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 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.07 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 17 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.02 18 1 0.00 -0.01 0.04 0.00 0.00 -0.00 -0.03 -0.08 0.52 19 1 -0.04 -0.01 0.01 -0.00 -0.00 0.00 0.40 0.13 -0.10 20 1 -0.03 0.03 -0.02 0.00 -0.00 0.00 -0.47 0.51 -0.20 21 1 -0.03 -0.03 0.09 -0.00 -0.00 0.00 0.01 0.02 -0.13 22 1 0.92 0.30 -0.20 -0.00 -0.00 0.00 -0.02 -0.01 0.01 23 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 29 8 -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 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.07 0.01 0.01 -0.00 -0.00 -0.00 32 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.08 -0.13 -0.04 -0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.98 -0.01 -0.01 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.09 -0.03 0.01 -0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 -0.04 0.02 -0.04 -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 -0.01 40 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 97 98 99 A A A Frequencies -- 2998.3607 3011.1856 3018.0675 Red. masses -- 1.0837 1.0614 1.0566 Frc consts -- 5.7400 5.6703 5.6703 IR Inten -- 13.5486 23.4765 54.8427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.00 0.06 -0.02 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.01 0.02 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.01 19 1 0.11 0.03 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 20 1 -0.13 0.14 -0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.00 21 1 -0.08 -0.13 0.95 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.06 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.04 0.02 -0.01 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 29 8 -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 -0.05 -0.03 0.03 0.02 0.01 -0.02 31 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 32 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 -0.00 -0.05 -0.11 -0.04 0.02 0.05 0.02 34 1 -0.00 0.00 0.00 0.04 0.00 -0.00 -0.02 -0.00 0.00 35 1 0.00 0.00 -0.00 0.79 0.26 -0.10 -0.31 -0.10 0.04 36 1 0.00 -0.00 0.00 -0.22 0.10 -0.26 0.11 -0.05 0.13 37 1 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.11 38 1 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.09 0.05 39 1 0.00 0.00 -0.01 -0.01 -0.03 0.25 -0.03 -0.08 0.61 40 1 -0.00 -0.00 -0.00 0.02 -0.25 -0.13 0.06 -0.59 -0.32 100 101 102 A A A Frequencies -- 3030.5805 3040.2748 3049.6281 Red. masses -- 1.0364 1.0571 1.0967 Frc consts -- 5.6081 5.7572 6.0092 IR Inten -- 12.3888 53.4337 68.3792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.04 -0.06 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.06 -0.09 0.67 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.29 0.11 -0.09 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.41 -0.45 0.16 21 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.18 22 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 23 6 -0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.04 -0.02 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 26 1 0.54 -0.28 0.08 -0.22 0.11 -0.03 -0.00 0.00 -0.00 27 1 -0.05 0.15 -0.47 0.02 -0.04 0.13 0.00 -0.00 0.00 28 1 -0.04 0.41 0.32 0.01 -0.12 -0.09 0.00 -0.00 -0.00 29 8 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 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 34 1 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 1 -0.03 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 -0.00 0.01 0.02 -0.01 0.02 0.00 -0.00 0.00 37 1 0.01 -0.04 0.21 0.04 -0.15 0.68 0.00 -0.00 0.01 38 1 0.02 -0.17 -0.10 0.04 -0.53 -0.33 0.00 0.00 0.00 39 1 -0.00 -0.01 0.07 -0.01 -0.01 0.11 0.00 0.00 -0.03 40 1 0.01 -0.06 -0.03 0.01 -0.06 -0.03 0.00 -0.02 -0.01 103 104 105 A A A Frequencies -- 3055.6139 3061.9485 3067.7080 Red. masses -- 1.1020 1.0913 1.1013 Frc consts -- 6.0622 6.0284 6.1065 IR Inten -- 14.4953 61.1004 52.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 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 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.02 0.05 18 1 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.02 0.07 -0.49 19 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.77 0.26 -0.18 20 1 0.02 -0.02 0.01 0.00 -0.00 0.00 0.09 -0.11 0.05 21 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.01 0.02 -0.13 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.02 -0.01 23 6 -0.00 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 8 -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 0.04 -0.01 0.04 0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.03 -0.05 -0.02 0.00 0.00 0.00 32 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.01 -0.00 0.27 0.64 0.25 -0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.00 0.00 0.00 35 1 0.01 0.00 -0.00 -0.15 -0.05 0.03 -0.01 -0.00 0.00 36 1 -0.00 0.00 -0.00 -0.38 0.19 -0.49 -0.01 0.01 -0.01 37 1 -0.02 0.07 -0.29 0.00 -0.00 0.01 -0.00 0.00 -0.01 38 1 0.02 -0.23 -0.14 -0.00 0.01 0.00 -0.00 0.00 0.00 39 1 -0.03 -0.11 0.66 -0.00 -0.00 0.02 0.00 0.00 -0.01 40 1 -0.05 0.55 0.27 0.00 -0.01 -0.00 0.00 -0.01 -0.00 106 107 108 A A A Frequencies -- 3069.8516 3080.1384 3097.7651 Red. masses -- 1.1024 1.1038 1.1017 Frc consts -- 6.1213 6.1702 6.2291 IR Inten -- 57.9673 13.0557 41.7313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.02 -0.03 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 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.00 -0.04 -0.07 -0.00 0.01 0.01 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.06 0.07 -0.00 26 1 -0.01 0.00 -0.00 0.04 -0.02 0.01 0.65 -0.31 0.09 27 1 -0.00 0.00 -0.01 -0.01 0.04 -0.11 0.02 -0.09 0.32 28 1 -0.00 0.01 0.01 0.01 -0.12 -0.09 0.03 -0.45 -0.37 29 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.06 0.01 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.03 -0.05 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.23 0.56 0.22 -0.00 -0.00 -0.00 0.01 0.01 0.01 34 1 0.16 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 35 1 0.34 0.11 -0.06 0.01 0.00 -0.00 0.01 0.00 -0.00 36 1 0.38 -0.19 0.49 0.01 -0.00 0.01 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.02 0.04 -0.14 0.57 -0.00 0.00 -0.02 38 1 -0.00 0.01 0.00 -0.05 0.58 0.34 0.01 -0.08 -0.05 39 1 0.00 0.00 -0.02 -0.02 -0.04 0.29 0.00 0.00 -0.01 40 1 -0.00 0.02 0.01 -0.02 0.24 0.12 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 3108.7305 3121.6093 3131.6786 Red. masses -- 1.1022 1.0834 1.0885 Frc consts -- 6.2761 6.2199 6.2896 IR Inten -- 22.3157 2.0178 49.6382 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 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 6 6 0.00 0.00 0.00 0.02 0.02 0.04 -0.03 -0.02 -0.05 7 6 -0.00 -0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.01 0.01 -0.04 0.01 0.01 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.00 -0.00 -0.00 -0.05 -0.05 -0.09 -0.07 -0.06 -0.11 11 1 0.00 0.00 -0.00 -0.14 -0.13 0.53 -0.17 -0.16 0.66 12 1 0.00 0.00 0.00 0.42 0.36 -0.10 -0.00 -0.00 -0.01 13 1 -0.00 -0.00 -0.00 -0.29 -0.23 -0.44 0.35 0.28 0.53 14 1 0.00 0.00 -0.00 -0.02 -0.03 0.10 0.03 0.03 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.01 -0.01 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 0.11 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.07 -0.25 0.73 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.04 0.46 0.35 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 8 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 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 0.01 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 0.01 -0.03 0.12 -0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 -0.01 0.11 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 40 1 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 112 113 114 A A A Frequencies -- 3152.1683 3172.2452 3173.3153 Red. masses -- 1.0939 1.0902 1.0917 Frc consts -- 6.4039 6.4637 6.4770 IR Inten -- 71.5661 22.4053 11.3950 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 8 -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 0.01 0.02 0.02 -0.07 -0.01 -0.01 0.03 6 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.01 7 6 -0.05 -0.05 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 8 6 -0.01 -0.01 0.03 0.00 0.00 -0.00 0.01 0.01 -0.02 9 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.04 -0.03 -0.06 10 1 0.09 0.08 0.15 0.17 0.15 0.26 0.44 0.38 0.68 11 1 0.08 0.08 -0.34 -0.01 -0.01 0.05 -0.06 -0.05 0.22 12 1 0.61 0.52 -0.15 0.02 0.02 -0.01 -0.08 -0.07 0.02 13 1 0.19 0.15 0.29 0.09 0.07 0.13 -0.05 -0.04 -0.08 14 1 0.03 0.04 -0.14 -0.23 -0.24 0.86 0.08 0.08 -0.30 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -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 8 -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 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 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 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 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 8 and mass 15.99491 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 8 and mass 15.99491 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 265.14398 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3494.240222 8080.211703 9899.763502 X 0.999975 -0.006299 -0.003073 Y 0.006307 0.999977 0.002467 Z 0.003058 -0.002486 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02479 0.01072 0.00875 Rotational constants (GHZ): 0.51649 0.22335 0.18230 Zero-point vibrational energy 877476.8 (Joules/Mol) 209.72199 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.00 46.02 52.50 67.79 72.30 (Kelvin) 104.70 106.96 176.29 213.30 263.67 285.49 292.87 318.00 326.06 355.48 388.09 391.35 475.57 491.78 527.02 542.19 569.96 604.10 711.52 733.05 791.33 821.08 900.72 914.13 936.15 949.07 983.43 1022.85 1100.38 1103.42 1114.16 1167.80 1194.68 1227.12 1230.84 1300.12 1309.55 1312.52 1347.91 1363.36 1402.59 1412.28 1434.82 1460.61 1463.96 1502.43 1517.99 1533.18 1543.19 1549.62 1563.86 1604.54 1633.14 1639.60 1658.55 1678.67 1681.58 1700.31 1702.14 1729.89 1771.83 1782.26 1808.13 1838.94 1851.11 1879.89 1898.22 1918.12 1949.08 1971.49 1982.51 1984.83 1996.06 2011.17 2013.82 2114.12 2116.37 2123.37 2130.95 2133.75 2143.99 2152.96 2171.01 2174.07 2186.11 2189.76 2317.60 2334.46 4142.49 4253.94 4309.33 4313.97 4332.42 4342.33 4360.33 4374.28 4387.73 4396.35 4405.46 4413.75 4416.83 4431.63 4456.99 4472.77 4491.30 4505.79 4535.27 4564.15 4565.69 Zero-point correction= 0.334213 (Hartree/Particle) Thermal correction to Energy= 0.353583 Thermal correction to Enthalpy= 0.354527 Thermal correction to Gibbs Free Energy= 0.284252 Sum of electronic and zero-point Energies= -885.089906 Sum of electronic and thermal Energies= -885.070536 Sum of electronic and thermal Enthalpies= -885.069592 Sum of electronic and thermal Free Energies= -885.139868 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 221.877 73.036 147.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.625 Rotational 0.889 2.981 33.991 Vibrational 220.099 67.075 71.293 Vibration 1 0.593 1.985 6.303 Vibration 2 0.594 1.983 5.702 Vibration 3 0.594 1.982 5.441 Vibration 4 0.595 1.979 4.935 Vibration 5 0.595 1.977 4.808 Vibration 6 0.599 1.967 4.077 Vibration 7 0.599 1.966 4.035 Vibration 8 0.610 1.930 3.060 Vibration 9 0.618 1.905 2.695 Vibration 10 0.631 1.863 2.295 Vibration 11 0.637 1.842 2.148 Vibration 12 0.639 1.835 2.101 Vibration 13 0.648 1.809 1.951 Vibration 14 0.650 1.800 1.906 Vibration 15 0.661 1.768 1.751 Vibration 16 0.674 1.729 1.598 Vibration 17 0.675 1.725 1.583 Vibration 18 0.713 1.615 1.257 Vibration 19 0.721 1.592 1.204 Vibration 20 0.739 1.542 1.095 Vibration 21 0.747 1.519 1.052 Vibration 22 0.763 1.478 0.977 Vibration 23 0.783 1.427 0.892 Vibration 24 0.850 1.262 0.672 Vibration 25 0.865 1.229 0.635 Vibration 26 0.905 1.140 0.544 Vibration 27 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.179265-130 -130.746505 -301.054953 Total V=0 0.956722D+23 22.980786 52.915215 Vib (Bot) 0.176511-145 -145.753227 -335.609209 Vib (Bot) 1 0.876440D+01 0.942722 2.170698 Vib (Bot) 2 0.647168D+01 0.811017 1.867436 Vib (Bot) 3 0.567155D+01 0.753702 1.735462 Vib (Bot) 4 0.438842D+01 0.642308 1.478970 Vib (Bot) 5 0.411384D+01 0.614248 1.414357 Vib (Bot) 6 0.283318D+01 0.452274 1.041400 Vib (Bot) 7 0.277251D+01 0.442873 1.019752 Vib (Bot) 8 0.166686D+01 0.221900 0.510944 Vib (Bot) 9 0.136843D+01 0.136222 0.313662 Vib (Bot) 10 0.109475D+01 0.039316 0.090529 Vib (Bot) 11 0.100549D+01 0.002378 0.005476 Vib (Bot) 12 0.978217D+00 -0.009565 -0.022024 Vib (Bot) 13 0.894577D+00 -0.048382 -0.111404 Vib (Bot) 14 0.870384D+00 -0.060289 -0.138821 Vib (Bot) 15 0.791038D+00 -0.101803 -0.234409 Vib (Bot) 16 0.716572D+00 -0.144740 -0.333277 Vib (Bot) 17 0.709792D+00 -0.148869 -0.342784 Vib (Bot) 18 0.565090D+00 -0.247882 -0.570771 Vib (Bot) 19 0.542626D+00 -0.265500 -0.611335 Vib (Bot) 20 0.498281D+00 -0.302525 -0.696590 Vib (Bot) 21 0.480853D+00 -0.317988 -0.732194 Vib (Bot) 22 0.451197D+00 -0.345634 -0.795852 Vib (Bot) 23 0.418235D+00 -0.378579 -0.871711 Vib (Bot) 24 0.333952D+00 -0.476316 -1.096757 Vib (Bot) 25 0.319850D+00 -0.495054 -1.139904 Vib (Bot) 26 0.285331D+00 -0.544651 -1.254104 Vib (Bot) 27 0.269507D+00 -0.569430 -1.311162 Vib (V=0) 0.942027D+08 7.974063 18.360960 Vib (V=0) 1 0.927865D+01 0.967485 2.227717 Vib (V=0) 2 0.699097D+01 0.844537 1.944619 Vib (V=0) 3 0.619355D+01 0.791939 1.823508 Vib (V=0) 4 0.491681D+01 0.691684 1.592661 Vib (V=0) 5 0.464412D+01 0.666903 1.535601 Vib (V=0) 6 0.337696D+01 0.528526 1.216977 Vib (V=0) 7 0.331723D+01 0.520776 1.199131 Vib (V=0) 8 0.224024D+01 0.350294 0.806583 Vib (V=0) 9 0.195691D+01 0.291571 0.671368 Vib (V=0) 10 0.170353D+01 0.231350 0.532703 Vib (V=0) 11 0.162295D+01 0.210305 0.484244 Vib (V=0) 12 0.159859D+01 0.203738 0.469124 Vib (V=0) 13 0.152483D+01 0.183220 0.421880 Vib (V=0) 14 0.150378D+01 0.177183 0.407980 Vib (V=0) 15 0.143581D+01 0.157097 0.361729 Vib (V=0) 16 0.137377D+01 0.137914 0.317559 Vib (V=0) 17 0.136822D+01 0.136156 0.313510 Vib (V=0) 18 0.125454D+01 0.098484 0.226767 Vib (V=0) 19 0.123786D+01 0.092673 0.213387 Vib (V=0) 20 0.120589D+01 0.081309 0.187220 Vib (V=0) 21 0.119370D+01 0.076895 0.177058 Vib (V=0) 22 0.117348D+01 0.069477 0.159976 Vib (V=0) 23 0.115186D+01 0.061399 0.141378 Vib (V=0) 24 0.110127D+01 0.041893 0.096463 Vib (V=0) 25 0.109355D+01 0.038839 0.089431 Vib (V=0) 26 0.107569D+01 0.031685 0.072958 Vib (V=0) 27 0.106801D+01 0.028575 0.065796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.169698D+09 8.229677 18.949531 Rotational 0.598475D+07 6.777046 15.604725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005584 0.000012247 -0.000051359 2 6 0.000035456 -0.000020111 0.000047078 3 8 -0.000035368 0.000002751 -0.000011234 4 6 0.000013184 0.000004266 0.000001575 5 6 -0.000000994 -0.000020399 -0.000002013 6 6 -0.000015617 0.000007789 -0.000000045 7 6 0.000014582 0.000012476 0.000009706 8 6 0.000000627 -0.000023554 -0.000012428 9 6 -0.000012136 0.000012501 0.000010342 10 1 -0.000005033 0.000002137 -0.000002207 11 1 -0.000000108 0.000002624 -0.000001073 12 1 -0.000001240 -0.000001361 -0.000001161 13 1 0.000001202 -0.000002583 0.000002653 14 1 0.000002383 0.000007326 -0.000004932 15 8 0.000013177 -0.000000665 0.000029345 16 6 -0.000006762 0.000014273 -0.000044617 17 6 -0.000000681 -0.000005282 0.000006215 18 1 0.000000114 0.000001828 -0.000000308 19 1 -0.000000472 -0.000000565 -0.000000112 20 1 0.000000525 -0.000000431 -0.000000840 21 1 0.000001689 0.000001003 0.000005451 22 1 -0.000001917 -0.000002024 0.000008748 23 6 -0.000004487 0.000005473 0.000015312 24 6 0.000010720 0.000005723 -0.000004105 25 6 -0.000002741 -0.000001163 -0.000000058 26 1 0.000000459 -0.000000080 -0.000000014 27 1 0.000000366 -0.000000162 0.000000296 28 1 0.000000189 -0.000000143 -0.000000693 29 8 -0.000007917 -0.000003050 -0.000004045 30 6 0.000002637 0.000001221 -0.000000825 31 6 -0.000001944 0.000000926 -0.000001148 32 8 -0.000004684 -0.000001118 0.000007561 33 1 0.000002156 -0.000000601 -0.000000373 34 1 -0.000000475 -0.000001366 -0.000000327 35 1 0.000000475 -0.000000477 0.000001375 36 1 -0.000000143 -0.000000438 0.000000424 37 1 0.000000167 -0.000001397 -0.000002981 38 1 0.000000946 -0.000002479 -0.000001600 39 1 0.000005769 -0.000005781 0.000003771 40 1 0.000001481 0.000000666 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051359 RMS 0.000011163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040601 RMS 0.000005141 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 --- 0.00175 0.00181 0.00239 0.00271 0.00272 Eigenvalues --- 0.00307 0.00348 0.00387 0.00534 0.00829 Eigenvalues --- 0.01539 0.01653 0.01741 0.02021 0.02314 Eigenvalues --- 0.02453 0.02534 0.02800 0.02969 0.03108 Eigenvalues --- 0.03226 0.03666 0.03769 0.03951 0.04161 Eigenvalues --- 0.04285 0.04383 0.04392 0.04447 0.04453 Eigenvalues --- 0.04527 0.04972 0.04983 0.05661 0.06080 Eigenvalues --- 0.06437 0.07176 0.08775 0.08903 0.09263 Eigenvalues --- 0.09386 0.09466 0.09793 0.09921 0.10299 Eigenvalues --- 0.10422 0.10847 0.11026 0.11171 0.11368 Eigenvalues --- 0.11734 0.11783 0.11851 0.12200 0.12269 Eigenvalues --- 0.12383 0.12708 0.13055 0.13248 0.14488 Eigenvalues --- 0.15288 0.15948 0.17974 0.18027 0.18851 Eigenvalues --- 0.19398 0.19544 0.19812 0.20185 0.20738 Eigenvalues --- 0.21231 0.21447 0.23325 0.24211 0.24709 Eigenvalues --- 0.25464 0.26186 0.26499 0.26606 0.27422 Eigenvalues --- 0.28158 0.28351 0.29489 0.29859 0.30402 Eigenvalues --- 0.31398 0.32371 0.32445 0.32587 0.32663 Eigenvalues --- 0.32954 0.33121 0.33254 0.33338 0.33399 Eigenvalues --- 0.33492 0.33638 0.33693 0.33898 0.34332 Eigenvalues --- 0.34427 0.34546 0.34701 0.35047 0.35585 Eigenvalues --- 0.35729 0.37201 0.39986 0.40187 0.40473 Eigenvalues --- 0.45232 0.45332 0.49711 0.54133 Angle between quadratic step and forces= 74.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038446 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95775 0.00004 0.00000 0.00022 0.00022 2.95798 R2 2.87792 -0.00001 0.00000 -0.00003 -0.00003 2.87789 R3 2.06666 -0.00001 0.00000 -0.00003 -0.00003 2.06663 R4 2.06810 0.00000 0.00000 -0.00000 -0.00000 2.06809 R5 2.43446 -0.00004 0.00000 -0.00011 -0.00011 2.43436 R6 2.94806 0.00000 0.00000 0.00002 0.00002 2.94809 R7 2.98734 -0.00001 0.00000 -0.00001 -0.00001 2.98733 R8 2.63413 -0.00001 0.00000 -0.00003 -0.00003 2.63410 R9 2.64067 0.00001 0.00000 0.00004 0.00004 2.64071 R10 2.63257 0.00001 0.00000 0.00004 0.00004 2.63261 R11 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R12 2.63199 -0.00001 0.00000 -0.00004 -0.00004 2.63194 R13 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R14 2.63389 0.00001 0.00000 0.00005 0.00005 2.63394 R15 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R16 2.63203 -0.00001 0.00000 -0.00005 -0.00005 2.63198 R17 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R18 2.04772 0.00000 0.00000 0.00001 0.00001 2.04773 R19 2.64746 -0.00003 0.00000 -0.00012 -0.00012 2.64733 R20 2.88142 0.00000 0.00000 0.00003 0.00003 2.88145 R21 2.07303 0.00000 0.00000 0.00002 0.00002 2.07305 R22 2.09084 0.00001 0.00000 0.00004 0.00004 2.09087 R23 2.06833 -0.00000 0.00000 0.00000 0.00000 2.06833 R24 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 R25 2.07233 -0.00000 0.00000 -0.00000 -0.00000 2.07233 R26 2.87785 0.00000 0.00000 0.00001 0.00001 2.87786 R27 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 R28 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R29 2.88220 0.00000 0.00000 0.00000 0.00000 2.88220 R30 2.73310 0.00001 0.00000 0.00007 0.00007 2.73317 R31 2.72869 -0.00000 0.00000 -0.00005 -0.00005 2.72864 R32 2.06387 0.00000 0.00000 0.00000 0.00000 2.06388 R33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 R34 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 R35 2.68163 0.00000 0.00000 0.00001 0.00001 2.68163 R36 2.87657 -0.00000 0.00000 -0.00002 -0.00002 2.87655 R37 2.06972 0.00000 0.00000 0.00001 0.00001 2.06972 R38 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R39 2.67663 0.00000 0.00000 0.00000 0.00000 2.67664 R40 2.06382 -0.00000 0.00000 -0.00001 -0.00001 2.06381 R41 2.07835 0.00000 0.00000 0.00000 0.00000 2.07836 A1 1.93477 -0.00001 0.00000 -0.00009 -0.00009 1.93468 A2 1.92426 0.00000 0.00000 -0.00003 -0.00003 1.92423 A3 1.86107 0.00000 0.00000 0.00004 0.00004 1.86111 A4 1.93343 0.00000 0.00000 -0.00002 -0.00002 1.93341 A5 1.91823 0.00000 0.00000 0.00004 0.00004 1.91827 A6 1.89020 0.00000 0.00000 0.00008 0.00008 1.89028 A7 2.01249 0.00000 0.00000 0.00005 0.00005 2.01254 A8 1.89567 0.00001 0.00000 0.00003 0.00003 1.89570 A9 1.74362 -0.00000 0.00000 -0.00005 -0.00005 1.74356 A10 1.99497 -0.00000 0.00000 0.00000 0.00000 1.99498 A11 1.98730 0.00000 0.00000 0.00001 0.00001 1.98731 A12 1.80285 -0.00000 0.00000 -0.00005 -0.00005 1.80280 A13 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A14 2.15469 0.00001 0.00000 0.00003 0.00003 2.15472 A15 2.06197 -0.00000 0.00000 -0.00003 -0.00003 2.06194 A16 2.11476 0.00000 0.00000 0.00002 0.00002 2.11477 A17 2.03559 0.00000 0.00000 0.00003 0.00003 2.03563 A18 2.13272 -0.00000 0.00000 -0.00005 -0.00005 2.13267 A19 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A20 2.09382 -0.00000 0.00000 -0.00003 -0.00003 2.09379 A21 2.09126 0.00000 0.00000 0.00002 0.00002 2.09128 A22 2.08034 -0.00000 0.00000 -0.00002 -0.00002 2.08032 A23 2.10258 0.00000 0.00000 0.00004 0.00004 2.10261 A24 2.10025 -0.00000 0.00000 -0.00002 -0.00002 2.10024 A25 2.09828 0.00000 0.00000 0.00001 0.00001 2.09828 A26 2.09187 -0.00000 0.00000 -0.00002 -0.00002 2.09185 A27 2.09301 0.00000 0.00000 0.00002 0.00002 2.09302 A28 2.11290 0.00000 0.00000 0.00002 0.00002 2.11292 A29 2.07372 0.00000 0.00000 0.00004 0.00004 2.07376 A30 2.09622 -0.00001 0.00000 -0.00006 -0.00006 2.09617 A31 1.96772 0.00001 0.00000 0.00007 0.00007 1.96779 A32 1.91057 0.00000 0.00000 0.00005 0.00005 1.91062 A33 1.90823 -0.00000 0.00000 0.00005 0.00005 1.90828 A34 1.93889 0.00000 0.00000 0.00007 0.00007 1.93896 A35 1.93127 -0.00000 0.00000 -0.00003 -0.00003 1.93124 A36 1.90473 -0.00001 0.00000 -0.00008 -0.00008 1.90466 A37 1.87001 -0.00000 0.00000 -0.00007 -0.00007 1.86994 A38 1.93814 -0.00000 0.00000 -0.00003 -0.00003 1.93811 A39 1.92659 0.00000 0.00000 0.00002 0.00002 1.92660 A40 1.93394 0.00000 0.00000 0.00000 0.00000 1.93394 A41 1.88279 0.00000 0.00000 -0.00000 -0.00000 1.88278 A42 1.88838 0.00000 0.00000 0.00001 0.00001 1.88840 A43 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A44 2.03441 -0.00000 0.00000 -0.00003 -0.00003 2.03438 A45 1.87915 0.00000 0.00000 0.00006 0.00006 1.87921 A46 1.90251 0.00000 0.00000 0.00002 0.00002 1.90253 A47 1.89473 -0.00000 0.00000 -0.00003 -0.00003 1.89470 A48 1.88281 -0.00000 0.00000 -0.00001 -0.00001 1.88280 A49 1.86330 -0.00000 0.00000 -0.00001 -0.00001 1.86329 A50 1.95801 0.00000 0.00000 0.00002 0.00002 1.95802 A51 1.96665 0.00000 0.00000 -0.00002 -0.00002 1.96663 A52 1.91782 -0.00000 0.00000 -0.00004 -0.00004 1.91778 A53 1.86737 -0.00000 0.00000 -0.00002 -0.00002 1.86735 A54 1.91013 0.00000 0.00000 0.00006 0.00006 1.91019 A55 1.83924 0.00000 0.00000 0.00000 0.00000 1.83924 A56 1.92323 0.00000 0.00000 0.00002 0.00002 1.92325 A57 1.91827 -0.00000 0.00000 0.00001 0.00001 1.91828 A58 1.91949 0.00000 0.00000 -0.00001 -0.00001 1.91948 A59 1.90556 -0.00000 0.00000 -0.00001 -0.00001 1.90555 A60 1.89886 -0.00000 0.00000 -0.00002 -0.00002 1.89884 A61 1.89808 -0.00000 0.00000 0.00000 0.00000 1.89809 A62 1.89063 -0.00000 0.00000 -0.00002 -0.00002 1.89062 A63 1.79028 0.00000 0.00000 -0.00002 -0.00002 1.79026 A64 1.93822 -0.00000 0.00000 -0.00001 -0.00001 1.93821 A65 1.89271 -0.00000 0.00000 0.00001 0.00001 1.89272 A66 1.94390 -0.00000 0.00000 -0.00001 -0.00001 1.94388 A67 1.98276 0.00000 0.00000 0.00002 0.00002 1.98278 A68 1.91262 0.00000 0.00000 0.00001 0.00001 1.91264 A69 1.79828 0.00000 0.00000 -0.00006 -0.00006 1.79822 A70 1.98426 0.00000 0.00000 0.00007 0.00007 1.98433 A71 1.94137 -0.00000 0.00000 -0.00002 -0.00002 1.94135 A72 1.89417 -0.00000 0.00000 -0.00002 -0.00002 1.89414 A73 1.93921 0.00000 0.00000 0.00002 0.00002 1.93924 A74 1.90437 -0.00000 0.00000 0.00001 0.00001 1.90438 A75 1.90021 0.00000 0.00000 -0.00006 -0.00006 1.90016 D1 0.83877 0.00000 0.00000 -0.00009 -0.00009 0.83868 D2 3.10361 0.00000 0.00000 -0.00002 -0.00002 3.10359 D3 -1.29870 0.00000 0.00000 -0.00009 -0.00009 -1.29878 D4 2.98616 -0.00000 0.00000 -0.00021 -0.00021 2.98596 D5 -1.03218 -0.00000 0.00000 -0.00014 -0.00014 -1.03232 D6 0.84870 -0.00000 0.00000 -0.00020 -0.00020 0.84850 D7 -1.24878 0.00000 0.00000 -0.00011 -0.00011 -1.24889 D8 1.01607 0.00000 0.00000 -0.00004 -0.00004 1.01602 D9 2.89695 0.00000 0.00000 -0.00011 -0.00011 2.89684 D10 -2.99930 -0.00000 0.00000 -0.00006 -0.00006 -2.99936 D11 -0.86669 -0.00000 0.00000 -0.00007 -0.00007 -0.86677 D12 1.14835 -0.00000 0.00000 -0.00004 -0.00004 1.14831 D13 1.14180 0.00000 0.00000 0.00006 0.00006 1.14186 D14 -3.00878 0.00000 0.00000 0.00005 0.00005 -3.00873 D15 -0.99374 0.00000 0.00000 0.00008 0.00008 -0.99366 D16 -0.94634 -0.00000 0.00000 -0.00004 -0.00004 -0.94639 D17 1.18626 -0.00000 0.00000 -0.00006 -0.00006 1.18620 D18 -3.08188 0.00000 0.00000 -0.00003 -0.00003 -3.08191 D19 -2.02220 -0.00000 0.00000 -0.00043 -0.00043 -2.02263 D20 1.10456 -0.00000 0.00000 -0.00030 -0.00030 1.10425 D21 0.25228 0.00000 0.00000 -0.00033 -0.00033 0.25194 D22 -2.90415 0.00000 0.00000 -0.00021 -0.00021 -2.90436 D23 2.42090 -0.00000 0.00000 -0.00036 -0.00036 2.42054 D24 -0.73553 -0.00000 0.00000 -0.00023 -0.00023 -0.73576 D25 2.83848 0.00000 0.00000 0.00009 0.00009 2.83858 D26 0.68325 -0.00000 0.00000 0.00007 0.00007 0.68332 D27 -1.49038 0.00000 0.00000 0.00009 0.00009 -1.49029 D28 3.12133 0.00000 0.00000 0.00016 0.00016 3.12148 D29 -0.03639 0.00000 0.00000 0.00029 0.00029 -0.03610 D30 -0.00623 0.00000 0.00000 0.00004 0.00004 -0.00619 D31 3.11924 0.00000 0.00000 0.00017 0.00017 3.11941 D32 -3.12280 -0.00000 0.00000 -0.00012 -0.00012 -3.12291 D33 0.04675 -0.00000 0.00000 -0.00017 -0.00017 0.04659 D34 0.00399 0.00000 0.00000 0.00001 0.00001 0.00400 D35 -3.10964 -0.00000 0.00000 -0.00004 -0.00004 -3.10968 D36 0.00256 -0.00000 0.00000 -0.00005 -0.00005 0.00251 D37 3.14021 -0.00000 0.00000 -0.00008 -0.00008 3.14013 D38 -3.12200 -0.00000 0.00000 -0.00019 -0.00019 -3.12219 D39 0.01565 -0.00000 0.00000 -0.00022 -0.00022 0.01543 D40 0.00347 0.00000 0.00000 0.00001 0.00001 0.00348 D41 3.13826 0.00000 0.00000 0.00001 0.00001 3.13828 D42 -3.13419 0.00000 0.00000 0.00004 0.00004 -3.13415 D43 0.00060 0.00000 0.00000 0.00004 0.00004 0.00065 D44 -0.00566 0.00000 0.00000 0.00003 0.00003 -0.00563 D45 3.12795 0.00000 0.00000 0.00008 0.00008 3.12803 D46 -3.14047 0.00000 0.00000 0.00003 0.00003 -3.14044 D47 -0.00685 0.00000 0.00000 0.00008 0.00008 -0.00678 D48 0.00192 -0.00000 0.00000 -0.00004 -0.00004 0.00188 D49 3.11520 0.00000 0.00000 0.00001 0.00001 3.11521 D50 -3.13169 -0.00000 0.00000 -0.00009 -0.00009 -3.13178 D51 -0.01842 -0.00000 0.00000 -0.00003 -0.00003 -0.01845 D52 -2.74914 -0.00000 0.00000 0.00006 0.00006 -2.74908 D53 -0.63092 0.00000 0.00000 0.00008 0.00008 -0.63084 D54 1.42931 0.00000 0.00000 0.00007 0.00007 1.42939 D55 -1.02097 -0.00000 0.00000 -0.00004 -0.00004 -1.02100 D56 1.06636 -0.00000 0.00000 -0.00005 -0.00005 1.06631 D57 -3.12018 -0.00000 0.00000 -0.00003 -0.00003 -3.12021 D58 -3.12521 -0.00000 0.00000 -0.00011 -0.00011 -3.12533 D59 -1.03789 -0.00000 0.00000 -0.00012 -0.00012 -1.03801 D60 1.05876 -0.00000 0.00000 -0.00011 -0.00011 1.05865 D61 1.10443 0.00000 0.00000 0.00004 0.00004 1.10447 D62 -3.09143 0.00000 0.00000 0.00002 0.00002 -3.09140 D63 -0.99478 0.00000 0.00000 0.00004 0.00004 -0.99474 D64 -3.08239 0.00000 0.00000 0.00017 0.00017 -3.08222 D65 -0.97352 0.00000 0.00000 0.00015 0.00015 -0.97337 D66 1.07170 0.00000 0.00000 0.00011 0.00011 1.07181 D67 1.07636 0.00000 0.00000 0.00014 0.00014 1.07650 D68 -3.09795 -0.00000 0.00000 0.00011 0.00011 -3.09784 D69 -1.05273 -0.00000 0.00000 0.00008 0.00008 -1.05266 D70 -0.93660 0.00000 0.00000 0.00017 0.00017 -0.93643 D71 1.17228 0.00000 0.00000 0.00014 0.00014 1.17242 D72 -3.06569 0.00000 0.00000 0.00011 0.00011 -3.06559 D73 -3.07652 0.00000 0.00000 0.00018 0.00018 -3.07634 D74 -0.97575 0.00000 0.00000 0.00019 0.00019 -0.97556 D75 1.11342 0.00000 0.00000 0.00019 0.00019 1.11361 D76 1.04142 0.00000 0.00000 0.00021 0.00021 1.04163 D77 -3.14099 0.00000 0.00000 0.00022 0.00022 -3.14077 D78 -1.05182 0.00000 0.00000 0.00022 0.00022 -1.05160 D79 -0.94305 -0.00000 0.00000 0.00018 0.00018 -0.94287 D80 1.15773 -0.00000 0.00000 0.00019 0.00019 1.15792 D81 -3.03629 -0.00000 0.00000 0.00019 0.00019 -3.03610 D82 1.84169 -0.00000 0.00000 0.00031 0.00031 1.84200 D83 -2.28156 -0.00000 0.00000 0.00031 0.00031 -2.28125 D84 -0.24954 0.00000 0.00000 0.00037 0.00037 -0.24917 D85 -2.27648 -0.00000 0.00000 -0.00049 -0.00049 -2.27697 D86 1.84936 -0.00000 0.00000 -0.00052 -0.00052 1.84884 D87 -0.15326 -0.00000 0.00000 -0.00053 -0.00053 -0.15379 D88 0.51980 -0.00000 0.00000 -0.00008 -0.00008 0.51972 D89 -1.55854 -0.00000 0.00000 -0.00005 -0.00005 -1.55859 D90 2.62214 0.00000 0.00000 -0.00006 -0.00006 2.62208 D91 -0.59619 -0.00000 0.00000 -0.00025 -0.00025 -0.59644 D92 -2.64245 -0.00000 0.00000 -0.00022 -0.00022 -2.64267 D93 1.48271 -0.00000 0.00000 -0.00027 -0.00027 1.48244 D94 1.47817 -0.00000 0.00000 -0.00028 -0.00028 1.47789 D95 -0.56809 -0.00000 0.00000 -0.00025 -0.00025 -0.56834 D96 -2.72611 -0.00000 0.00000 -0.00030 -0.00030 -2.72641 D97 -2.63513 -0.00000 0.00000 -0.00026 -0.00026 -2.63539 D98 1.60179 0.00000 0.00000 -0.00023 -0.00023 1.60157 D99 -0.55623 -0.00000 0.00000 -0.00027 -0.00027 -0.55651 D100 0.46137 0.00000 0.00000 0.00048 0.00048 0.46185 D101 2.57030 0.00000 0.00000 0.00052 0.00052 2.57081 D102 -1.61903 0.00000 0.00000 0.00053 0.00053 -1.61850 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.172131D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5653 -DE/DX = 0.0 ! ! R2 R(1,23) 1.5229 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2882 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5601 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5808 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3974 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3938 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0855 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3928 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0863 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5248 -DE/DX = 0.0 ! ! R21 R(16,21) 1.097 -DE/DX = 0.0 ! ! R22 R(16,22) 1.1064 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0945 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0966 -DE/DX = 0.0 ! ! R26 R(23,24) 1.5229 -DE/DX = 0.0 ! ! R27 R(23,37) 1.0937 -DE/DX = 0.0 ! ! R28 R(23,38) 1.093 -DE/DX = 0.0 ! ! R29 R(24,25) 1.5252 -DE/DX = 0.0 ! ! R30 R(24,29) 1.4463 -DE/DX = 0.0 ! ! R31 R(24,32) 1.4439 -DE/DX = 0.0 ! ! R32 R(25,26) 1.0922 -DE/DX = 0.0 ! ! R33 R(25,27) 1.0911 -DE/DX = 0.0 ! ! R34 R(25,28) 1.0915 -DE/DX = 0.0 ! ! R35 R(29,30) 1.4191 -DE/DX = 0.0 ! ! R36 R(30,31) 1.5222 -DE/DX = 0.0 ! ! R37 R(30,35) 1.0953 -DE/DX = 0.0 ! ! R38 R(30,36) 1.0924 -DE/DX = 0.0 ! ! R39 R(31,32) 1.4164 -DE/DX = 0.0 ! ! R40 R(31,33) 1.0921 -DE/DX = 0.0 ! ! R41 R(31,34) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,23) 110.8491 -DE/DX = 0.0 ! ! A2 A(2,1,39) 110.2502 -DE/DX = 0.0 ! ! A3 A(2,1,40) 106.6335 -DE/DX = 0.0 ! ! A4 A(23,1,39) 110.776 -DE/DX = 0.0 ! ! A5 A(23,1,40) 109.9087 -DE/DX = 0.0 ! ! A6 A(39,1,40) 108.3048 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3099 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.6156 -DE/DX = 0.0 ! ! A9 A(1,2,15) 99.8989 -DE/DX = 0.0 ! ! A10 A(3,2,4) 114.3037 -DE/DX = 0.0 ! ! A11 A(3,2,15) 113.8643 -DE/DX = 0.0 ! ! A12 A(4,2,15) 103.2931 -DE/DX = 0.0 ! ! A13 A(2,4,5) 118.3977 -DE/DX = 0.0 ! ! A14 A(2,4,9) 123.4564 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1407 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.1676 -DE/DX = 0.0 ! ! A17 A(4,5,14) 116.6328 -DE/DX = 0.0 ! ! A18 A(6,5,14) 122.193 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2126 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.9653 -DE/DX = 0.0 ! ! A21 A(7,6,13) 119.8217 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1934 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.4708 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.3346 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2229 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.8543 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.9213 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.0614 -DE/DX = 0.0 ! ! A29 A(4,9,10) 118.8177 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.1015 -DE/DX = 0.0 ! ! A31 A(2,15,16) 112.746 -DE/DX = 0.0 ! ! A32 A(15,16,17) 109.4705 -DE/DX = 0.0 ! ! A33 A(15,16,21) 109.3366 -DE/DX = 0.0 ! ! A34 A(15,16,22) 111.0944 -DE/DX = 0.0 ! ! A35 A(17,16,21) 110.652 -DE/DX = 0.0 ! ! A36 A(17,16,22) 109.1288 -DE/DX = 0.0 ! ! A37 A(21,16,22) 107.1399 -DE/DX = 0.0 ! ! A38 A(16,17,18) 111.0454 -DE/DX = 0.0 ! ! A39 A(16,17,19) 110.3862 -DE/DX = 0.0 ! ! A40 A(16,17,20) 110.8065 -DE/DX = 0.0 ! ! A41 A(18,17,19) 107.8756 -DE/DX = 0.0 ! ! A42 A(18,17,20) 108.1971 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.4273 -DE/DX = 0.0 ! ! A44 A(1,23,24) 116.5613 -DE/DX = 0.0 ! ! A45 A(1,23,37) 107.6706 -DE/DX = 0.0 ! ! A46 A(1,23,38) 109.0071 -DE/DX = 0.0 ! ! A47 A(24,23,37) 108.5583 -DE/DX = 0.0 ! ! A48 A(24,23,38) 107.8764 -DE/DX = 0.0 ! ! A49 A(37,23,38) 106.7586 -DE/DX = 0.0 ! ! A50 A(23,24,25) 112.1866 -DE/DX = 0.0 ! ! A51 A(23,24,29) 112.6794 -DE/DX = 0.0 ! ! A52 A(23,24,32) 109.8806 -DE/DX = 0.0 ! ! A53 A(25,24,29) 106.9915 -DE/DX = 0.0 ! ! A54 A(25,24,32) 109.4458 -DE/DX = 0.0 ! ! A55 A(29,24,32) 105.3808 -DE/DX = 0.0 ! ! A56 A(24,25,26) 110.1943 -DE/DX = 0.0 ! ! A57 A(24,25,27) 109.9091 -DE/DX = 0.0 ! ! A58 A(24,25,28) 109.9779 -DE/DX = 0.0 ! ! A59 A(26,25,27) 109.1801 -DE/DX = 0.0 ! ! A60 A(26,25,28) 108.7957 -DE/DX = 0.0 ! ! A61 A(27,25,28) 108.7524 -DE/DX = 0.0 ! ! A62 A(24,29,30) 108.3244 -DE/DX = 0.0 ! ! A63 A(29,30,31) 102.5743 -DE/DX = 0.0 ! ! A64 A(29,30,35) 111.0512 -DE/DX = 0.0 ! ! A65 A(29,30,36) 108.4447 -DE/DX = 0.0 ! ! A66 A(31,30,35) 111.3762 -DE/DX = 0.0 ! ! A67 A(31,30,36) 113.6052 -DE/DX = 0.0 ! ! A68 A(35,30,36) 109.586 -DE/DX = 0.0 ! ! A69 A(30,31,32) 103.0304 -DE/DX = 0.0 ! ! A70 A(30,31,33) 113.6936 -DE/DX = 0.0 ! ! A71 A(30,31,34) 111.2313 -DE/DX = 0.0 ! ! A72 A(32,31,33) 108.5265 -DE/DX = 0.0 ! ! A73 A(32,31,34) 111.1101 -DE/DX = 0.0 ! ! A74 A(33,31,34) 109.1128 -DE/DX = 0.0 ! ! A75 A(24,32,31) 108.8709 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) 48.0527 -DE/DX = 0.0 ! ! D2 D(23,1,2,4) 177.8226 -DE/DX = 0.0 ! ! D3 D(23,1,2,15) -74.4148 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 171.0827 -DE/DX = 0.0 ! ! D5 D(39,1,2,4) -59.1474 -DE/DX = 0.0 ! ! D6 D(39,1,2,15) 48.6153 -DE/DX = 0.0 ! ! D7 D(40,1,2,3) -71.556 -DE/DX = 0.0 ! ! D8 D(40,1,2,4) 58.2139 -DE/DX = 0.0 ! ! D9 D(40,1,2,15) 165.9765 -DE/DX = 0.0 ! ! D10 D(2,1,23,24) -171.8505 -DE/DX = 0.0 ! ! D11 D(2,1,23,37) -49.6621 -DE/DX = 0.0 ! ! D12 D(2,1,23,38) 65.7933 -DE/DX = 0.0 ! ! D13 D(39,1,23,24) 65.4238 -DE/DX = 0.0 ! ! D14 D(39,1,23,37) -172.3878 -DE/DX = 0.0 ! ! D15 D(39,1,23,38) -56.9324 -DE/DX = 0.0 ! ! D16 D(40,1,23,24) -54.2241 -DE/DX = 0.0 ! ! D17 D(40,1,23,37) 67.9644 -DE/DX = 0.0 ! ! D18 D(40,1,23,38) -176.5803 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) -115.888 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) 63.269 -DE/DX = 0.0 ! ! D21 D(3,2,4,5) 14.4353 -DE/DX = 0.0 ! ! D22 D(3,2,4,9) -166.4077 -DE/DX = 0.0 ! ! D23 D(15,2,4,5) 138.687 -DE/DX = 0.0 ! ! D24 D(15,2,4,9) -42.156 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 162.6384 -DE/DX = 0.0 ! ! D26 D(3,2,15,16) 39.1515 -DE/DX = 0.0 ! ! D27 D(4,2,15,16) -85.3872 -DE/DX = 0.0 ! ! D28 D(2,4,5,6) 178.8478 -DE/DX = 0.0 ! ! D29 D(2,4,5,14) -2.0685 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) -0.3546 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) 178.7291 -DE/DX = 0.0 ! ! D32 D(2,4,9,8) -178.9297 -DE/DX = 0.0 ! ! D33 D(2,4,9,10) 2.6693 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) 0.2293 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) -178.1717 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.1436 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 179.9162 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) -178.8885 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) 0.8841 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 0.1993 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) 179.81 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) -179.5736 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) 0.037 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) -0.3228 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) 179.2229 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) -179.9339 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) -0.3883 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 0.1076 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) 178.4882 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) -179.4378 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) -1.0572 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -157.5107 -DE/DX = 0.0 ! ! D53 D(2,15,16,21) -36.1444 -DE/DX = 0.0 ! ! D54 D(2,15,16,22) 81.8979 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) -58.4993 -DE/DX = 0.0 ! ! D56 D(15,16,17,19) 61.0951 -DE/DX = 0.0 ! ! D57 D(15,16,17,20) -178.775 -DE/DX = 0.0 ! ! D58 D(21,16,17,18) -179.068 -DE/DX = 0.0 ! ! D59 D(21,16,17,19) -59.4736 -DE/DX = 0.0 ! ! D60 D(21,16,17,20) 60.6563 -DE/DX = 0.0 ! ! D61 D(22,16,17,18) 63.2814 -DE/DX = 0.0 ! ! D62 D(22,16,17,19) -177.1243 -DE/DX = 0.0 ! ! D63 D(22,16,17,20) -56.9943 -DE/DX = 0.0 ! ! D64 D(1,23,24,25) -176.5983 -DE/DX = 0.0 ! ! D65 D(1,23,24,29) -55.77 -DE/DX = 0.0 ! ! D66 D(1,23,24,32) 61.4102 -DE/DX = 0.0 ! ! D67 D(37,23,24,25) 61.6787 -DE/DX = 0.0 ! ! D68 D(37,23,24,29) -177.4929 -DE/DX = 0.0 ! ! D69 D(37,23,24,32) -60.3127 -DE/DX = 0.0 ! ! D70 D(38,23,24,25) -53.6536 -DE/DX = 0.0 ! ! D71 D(38,23,24,29) 67.1747 -DE/DX = 0.0 ! ! D72 D(38,23,24,32) -175.6451 -DE/DX = 0.0 ! ! D73 D(23,24,25,26) -176.2613 -DE/DX = 0.0 ! ! D74 D(23,24,25,27) -55.8953 -DE/DX = 0.0 ! ! D75 D(23,24,25,28) 63.8054 -DE/DX = 0.0 ! ! D76 D(29,24,25,26) 59.681 -DE/DX = 0.0 ! ! D77 D(29,24,25,27) -179.9531 -DE/DX = 0.0 ! ! D78 D(29,24,25,28) -60.2524 -DE/DX = 0.0 ! ! D79 D(32,24,25,26) -54.0222 -DE/DX = 0.0 ! ! D80 D(32,24,25,27) 66.3437 -DE/DX = 0.0 ! ! D81 D(32,24,25,28) -173.9556 -DE/DX = 0.0 ! ! D82 D(23,24,29,30) 105.5387 -DE/DX = 0.0 ! ! D83 D(25,24,29,30) -130.7062 -DE/DX = 0.0 ! ! D84 D(32,24,29,30) -14.2766 -DE/DX = 0.0 ! ! D85 D(23,24,32,31) -130.4605 -DE/DX = 0.0 ! ! D86 D(25,24,32,31) 105.9309 -DE/DX = 0.0 ! ! D87 D(29,24,32,31) -8.8116 -DE/DX = 0.0 ! ! D88 D(24,29,30,31) 29.7779 -DE/DX = 0.0 ! ! D89 D(24,29,30,35) -89.3005 -DE/DX = 0.0 ! ! D90 D(24,29,30,36) 150.2343 -DE/DX = 0.0 ! ! D91 D(29,30,31,32) -34.1736 -DE/DX = 0.0 ! ! D92 D(29,30,31,33) -151.4138 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) 84.9378 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) 84.6768 -DE/DX = 0.0 ! ! D95 D(35,30,31,33) -32.5633 -DE/DX = 0.0 ! ! D96 D(35,30,31,34) -156.2118 -DE/DX = 0.0 ! ! D97 D(36,30,31,32) -150.9968 -DE/DX = 0.0 ! ! D98 D(36,30,31,33) 91.763 -DE/DX = 0.0 ! ! D99 D(36,30,31,34) -31.8855 -DE/DX = 0.0 ! ! D100 D(30,31,32,24) 26.4621 -DE/DX = 0.0 ! ! D101 D(33,31,32,24) 147.2968 -DE/DX = 0.0 ! ! D102 D(34,31,32,24) -92.7334 -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 0.254701D+01 0.647385D+01 0.215944D+02 x -0.613533D+00 -0.155945D+01 -0.520175D+01 y 0.689098D+00 0.175151D+01 0.584242D+01 z -0.237402D+01 -0.603416D+01 -0.201278D+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 0.208778D+03 0.309377D+02 0.344229D+02 aniso 0.527753D+02 0.782049D+01 0.870147D+01 xx 0.197510D+03 0.292679D+02 0.325649D+02 yx -0.180613D+02 -0.267640D+01 -0.297790D+01 yy 0.219261D+03 0.324912D+02 0.361513D+02 zx -0.146264D+02 -0.216740D+01 -0.241156D+01 zy 0.164172D+02 0.243278D+01 0.270683D+01 zz 0.209564D+03 0.310541D+02 0.345524D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.11313327 0.26851567 -0.15666523 6 -0.66969993 -0.19507179 -2.97101624 8 1.17602820 -0.38041000 -4.54758078 6 -2.57212031 -2.44539078 -3.06010920 6 -1.85557467 -4.64230183 -4.32453578 6 -3.45061038 -6.73384669 -4.43271984 6 -5.81198693 -6.66005696 -3.27263261 6 -6.55699775 -4.46979583 -2.01361821 6 -4.94864038 -2.38890955 -1.91028799 1 -5.54977721 -0.67180729 -0.97041268 1 -8.40405149 -4.38152729 -1.12233033 1 -7.06354220 -8.28320655 -3.35699686 1 -2.85579422 -8.42652900 -5.43041271 1 -0.01968063 -4.62124730 -5.23402606 8 -2.40808146 2.19241086 -3.42062429 6 -2.81297492 2.69465972 -5.98827665 6 -3.54168092 5.46235436 -6.32213132 1 -5.24391073 5.91813270 -5.23922857 1 -2.01951192 6.69255964 -5.65874111 1 -3.90888587 5.89152603 -8.31600695 1 -1.08848573 2.25901190 -7.05307682 1 -4.33546403 1.48723722 -6.76012676 6 2.05245298 2.38652933 0.03173556 6 3.25677801 2.80293345 2.61209012 6 5.04714007 5.06158133 2.62581115 1 5.96908874 5.22870928 4.46473784 1 6.48445144 4.82706339 1.16625697 1 3.99635441 6.79610574 2.24907170 8 1.40981830 3.23576108 4.57963780 6 1.24080939 1.01939824 6.07973972 6 3.88933343 -0.08308650 5.86881804 8 4.61510352 0.56258322 3.37467878 1 3.94995916 -2.13727407 6.05847656 1 5.17208120 0.76740765 7.26551598 1 -0.18050975 -0.28234013 5.32537840 1 0.72497092 1.56919904 8.00146944 1 3.54961974 1.98968789 -1.33668830 1 1.16929142 4.16088477 -0.54955178 1 -1.55336325 0.69641549 0.98823092 1 0.93466041 -1.50143790 0.52844519 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.254701D+01 0.647385D+01 0.215944D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.254701D+01 0.647385D+01 0.215944D+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 0.208778D+03 0.309377D+02 0.344229D+02 aniso 0.527753D+02 0.782049D+01 0.870147D+01 xx 0.203620D+03 0.301734D+02 0.335724D+02 yx 0.243298D+02 0.360531D+01 0.401145D+01 yy 0.225634D+03 0.334355D+02 0.372021D+02 zx 0.910063D+01 0.134857D+01 0.150049D+01 zy 0.546438D+01 0.809738D+00 0.900955D+00 zz 0.197080D+03 0.292043D+02 0.324941D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H21O4(1-)\ESSELMAN\3 1-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C15H21O4(-1) conformer 2\\-1,1\C,0.0732467822,-0.15 71194392,0.024408494\C,0.0384515011,-0.3379976471,1.5787088025\O,1.190 1089752,-0.4364073579,2.1475873073\C,-0.8865073329,0.7609915152,2.1873 32853\C,-0.3183240785,1.7112647846,3.0341875623\C,-1.0859076001,2.7321 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PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 10 hours 57 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 41 minutes 15.5 seconds. File lengths (MBytes): RWF= 1357 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 17:29:12 2026.