Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133850/Gau-89413.inp" -scrdir="/scratch/webmo-1704971/133850/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 89415. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C22H20O4 trans isomer terphenyl synthesis ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 C 7 B7 1 A6 2 D5 0 C 8 B8 7 A7 1 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 7 A11 1 D10 0 H 13 B13 8 A12 7 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 12 A14 13 D13 0 H 10 B16 11 A15 12 D14 0 H 9 B17 8 A16 7 D15 0 H 6 B18 7 A17 1 D16 0 C 3 B19 4 A18 5 D17 0 C 20 B20 3 A19 4 D18 0 C 21 B21 20 A20 3 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 20 B24 3 A23 4 D22 0 H 25 B25 20 A24 3 D23 0 H 24 B26 25 A25 20 D24 0 H 23 B27 24 A26 25 D25 0 H 22 B28 23 A27 24 D26 0 H 21 B29 20 A28 3 D27 0 H 2 B30 3 A29 4 D28 0 C 2 B31 3 A30 4 D29 0 O 32 B32 2 A31 3 D30 0 O 32 B33 2 A32 3 D31 0 C 34 B34 32 A33 2 D32 0 H 35 B35 34 A34 32 D33 0 H 35 B36 34 A35 32 D34 0 H 35 B37 34 A36 32 D35 0 C 1 B38 2 A37 3 D36 0 O 39 B39 1 A38 2 D37 0 O 39 B40 1 A39 2 D38 0 C 41 B41 39 A40 1 D39 0 H 42 B42 41 A41 39 D40 0 H 42 B43 41 A42 39 D41 0 H 42 B44 41 A43 39 D42 0 H 1 B45 2 A44 3 D43 0 Variables: B1 1.54123 B2 1.51987 B3 1.34879 B4 1.10008 B5 1.34485 B6 1.52116 B7 1.36073 B8 1.35211 B9 1.34324 B10 1.33858 B11 1.33852 B12 1.35175 B13 1.09913 B14 1.10451 B15 1.1037 B16 1.10445 B17 1.09984 B18 1.10003 B19 1.36017 B20 1.3518 B21 1.34261 B22 1.33851 B23 1.33861 B24 1.35213 B25 1.09997 B26 1.10453 B27 1.10379 B28 1.1044 B29 1.10006 B30 1.11516 B31 1.5286 B32 1.21074 B33 1.36323 B34 1.41261 B35 1.1162 B36 1.11515 B37 1.11603 B38 1.53032 B39 1.21064 B40 1.3639 B41 1.41259 B42 1.11523 B43 1.11626 B44 1.11636 B45 1.11472 A1 113.06891 A2 114.48531 A3 120.82314 A4 125.46748 A5 112.74076 A6 122.09355 A7 123.61224 A8 123.11512 A9 120.3588 A10 118.38781 A11 121.76145 A12 122.64915 A13 120.28895 A14 120.7936 A15 119.33665 A16 122.9829 A17 120.889 A18 123.53195 A19 121.55983 A20 123.18139 A21 120.24508 A22 118.41687 A23 123.67505 A24 122.96347 A25 120.25421 A26 120.80073 A27 119.47827 A28 122.58521 A29 110.57395 A30 111.22976 A31 124.2149 A32 111.21012 A33 116.27945 A34 110.07882 A35 107.92961 A36 110.02344 A37 110.31233 A38 124.15926 A39 111.26169 A40 116.27685 A41 107.96208 A42 110.04659 A43 110.03447 A44 104.13351 D1 30.31019 D2 172.50639 D3 -3.74309 D4 -44.02212 D5 -152.56512 D6 177.15273 D7 179.88985 D8 0.05482 D9 0.13975 D10 -2.71222 D11 -0.78243 D12 179.72508 D13 -179.99641 D14 -179.54275 D15 -1.16584 D16 171.85735 D17 -3.223 D18 171.83631 D19 179.9553 D20 0.00759 D21 0.09302 D22 -8.09449 D23 -1.0881 D24 179.68519 D25 -179.98854 D26 -179.56835 D27 -1.13641 D28 145.97342 D29 -95.85858 D30 -128.03644 D31 52.57992 D32 178.57963 D33 60.94575 D34 179.70113 D35 -61.68274 D36 77.68958 D37 -64.07546 D38 113.74649 D39 -177.54444 D40 179.40828 D41 -61.89004 D42 60.72564 D43 -164.96502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5412 estimate D2E/DX2 ! ! R2 R(1,7) 1.5212 estimate D2E/DX2 ! ! R3 R(1,39) 1.5303 estimate D2E/DX2 ! ! R4 R(1,46) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.5199 estimate D2E/DX2 ! ! R6 R(2,31) 1.1152 estimate D2E/DX2 ! ! R7 R(2,32) 1.5286 estimate D2E/DX2 ! ! R8 R(3,4) 1.3488 estimate D2E/DX2 ! ! R9 R(3,20) 1.3602 estimate D2E/DX2 ! ! R10 R(4,5) 1.1001 estimate D2E/DX2 ! ! R11 R(4,6) 1.3449 estimate D2E/DX2 ! ! R12 R(6,7) 1.349 estimate D2E/DX2 ! ! R13 R(6,19) 1.1 estimate D2E/DX2 ! ! R14 R(7,8) 1.3607 estimate D2E/DX2 ! ! R15 R(8,9) 1.3521 estimate D2E/DX2 ! ! R16 R(8,13) 1.3518 estimate D2E/DX2 ! ! R17 R(9,10) 1.3432 estimate D2E/DX2 ! ! R18 R(9,18) 1.0998 estimate D2E/DX2 ! ! R19 R(10,11) 1.3386 estimate D2E/DX2 ! ! R20 R(10,17) 1.1044 estimate D2E/DX2 ! ! R21 R(11,12) 1.3385 estimate D2E/DX2 ! ! R22 R(11,16) 1.1037 estimate D2E/DX2 ! ! R23 R(12,13) 1.3427 estimate D2E/DX2 ! ! R24 R(12,15) 1.1045 estimate D2E/DX2 ! ! R25 R(13,14) 1.0991 estimate D2E/DX2 ! ! R26 R(20,21) 1.3518 estimate D2E/DX2 ! ! R27 R(20,25) 1.3521 estimate D2E/DX2 ! ! R28 R(21,22) 1.3426 estimate D2E/DX2 ! ! R29 R(21,30) 1.1001 estimate D2E/DX2 ! ! R30 R(22,23) 1.3385 estimate D2E/DX2 ! ! R31 R(22,29) 1.1044 estimate D2E/DX2 ! ! R32 R(23,24) 1.3386 estimate D2E/DX2 ! ! R33 R(23,28) 1.1038 estimate D2E/DX2 ! ! R34 R(24,25) 1.343 estimate D2E/DX2 ! ! R35 R(24,27) 1.1045 estimate D2E/DX2 ! ! R36 R(25,26) 1.1 estimate D2E/DX2 ! ! R37 R(32,33) 1.2107 estimate D2E/DX2 ! ! R38 R(32,34) 1.3632 estimate D2E/DX2 ! ! R39 R(34,35) 1.4126 estimate D2E/DX2 ! ! R40 R(35,36) 1.1162 estimate D2E/DX2 ! ! R41 R(35,37) 1.1152 estimate D2E/DX2 ! ! R42 R(35,38) 1.116 estimate D2E/DX2 ! ! R43 R(39,40) 1.2106 estimate D2E/DX2 ! ! R44 R(39,41) 1.3639 estimate D2E/DX2 ! ! R45 R(41,42) 1.4126 estimate D2E/DX2 ! ! R46 R(42,43) 1.1152 estimate D2E/DX2 ! ! R47 R(42,44) 1.1163 estimate D2E/DX2 ! ! R48 R(42,45) 1.1164 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.7408 estimate D2E/DX2 ! ! A2 A(2,1,39) 110.3123 estimate D2E/DX2 ! ! A3 A(2,1,46) 104.1335 estimate D2E/DX2 ! ! A4 A(7,1,39) 108.6899 estimate D2E/DX2 ! ! A5 A(7,1,46) 111.4363 estimate D2E/DX2 ! ! A6 A(39,1,46) 109.4499 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0689 estimate D2E/DX2 ! ! A8 A(1,2,31) 103.6115 estimate D2E/DX2 ! ! A9 A(1,2,32) 111.3606 estimate D2E/DX2 ! ! A10 A(3,2,31) 110.574 estimate D2E/DX2 ! ! A11 A(3,2,32) 111.2298 estimate D2E/DX2 ! ! A12 A(31,2,32) 106.5413 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.4853 estimate D2E/DX2 ! ! A14 A(2,3,20) 121.8406 estimate D2E/DX2 ! ! A15 A(4,3,20) 123.5319 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.8231 estimate D2E/DX2 ! ! A17 A(3,4,6) 125.4675 estimate D2E/DX2 ! ! A18 A(5,4,6) 113.6157 estimate D2E/DX2 ! ! A19 A(4,6,7) 125.6469 estimate D2E/DX2 ! ! A20 A(4,6,19) 113.4184 estimate D2E/DX2 ! ! A21 A(7,6,19) 120.889 estimate D2E/DX2 ! ! A22 A(1,7,6) 114.2916 estimate D2E/DX2 ! ! A23 A(1,7,8) 122.0936 estimate D2E/DX2 ! ! A24 A(6,7,8) 123.458 estimate D2E/DX2 ! ! A25 A(7,8,9) 123.6122 estimate D2E/DX2 ! ! A26 A(7,8,13) 121.7614 estimate D2E/DX2 ! ! A27 A(9,8,13) 114.6262 estimate D2E/DX2 ! ! A28 A(8,9,10) 123.1151 estimate D2E/DX2 ! ! A29 A(8,9,18) 122.9829 estimate D2E/DX2 ! ! A30 A(10,9,18) 113.8945 estimate D2E/DX2 ! ! A31 A(9,10,11) 120.3588 estimate D2E/DX2 ! ! A32 A(9,10,17) 120.3038 estimate D2E/DX2 ! ! A33 A(11,10,17) 119.3367 estimate D2E/DX2 ! ! A34 A(10,11,12) 118.3878 estimate D2E/DX2 ! ! A35 A(10,11,16) 120.8184 estimate D2E/DX2 ! ! A36 A(12,11,16) 120.7936 estimate D2E/DX2 ! ! A37 A(11,12,13) 120.2417 estimate D2E/DX2 ! ! A38 A(11,12,15) 119.469 estimate D2E/DX2 ! ! A39 A(13,12,15) 120.289 estimate D2E/DX2 ! ! A40 A(8,13,12) 123.2698 estimate D2E/DX2 ! ! A41 A(8,13,14) 122.6492 estimate D2E/DX2 ! ! A42 A(12,13,14) 114.0756 estimate D2E/DX2 ! ! A43 A(3,20,21) 121.5598 estimate D2E/DX2 ! ! A44 A(3,20,25) 123.6751 estimate D2E/DX2 ! ! A45 A(21,20,25) 114.7651 estimate D2E/DX2 ! ! A46 A(20,21,22) 123.1814 estimate D2E/DX2 ! ! A47 A(20,21,30) 122.5852 estimate D2E/DX2 ! ! A48 A(22,21,30) 114.2254 estimate D2E/DX2 ! ! A49 A(21,22,23) 120.2451 estimate D2E/DX2 ! ! A50 A(21,22,29) 120.2758 estimate D2E/DX2 ! ! A51 A(23,22,29) 119.4783 estimate D2E/DX2 ! ! A52 A(22,23,24) 118.4169 estimate D2E/DX2 ! ! A53 A(22,23,28) 120.7823 estimate D2E/DX2 ! ! A54 A(24,23,28) 120.8007 estimate D2E/DX2 ! ! A55 A(23,24,25) 120.3887 estimate D2E/DX2 ! ! A56 A(23,24,27) 119.3565 estimate D2E/DX2 ! ! A57 A(25,24,27) 120.2542 estimate D2E/DX2 ! ! A58 A(20,25,24) 123.0027 estimate D2E/DX2 ! ! A59 A(20,25,26) 122.9635 estimate D2E/DX2 ! ! A60 A(24,25,26) 114.0251 estimate D2E/DX2 ! ! A61 A(2,32,33) 124.2149 estimate D2E/DX2 ! ! A62 A(2,32,34) 111.2101 estimate D2E/DX2 ! ! A63 A(33,32,34) 124.5719 estimate D2E/DX2 ! ! A64 A(32,34,35) 116.2794 estimate D2E/DX2 ! ! A65 A(34,35,36) 110.0788 estimate D2E/DX2 ! ! A66 A(34,35,37) 107.9296 estimate D2E/DX2 ! ! A67 A(34,35,38) 110.0234 estimate D2E/DX2 ! ! A68 A(36,35,37) 108.9172 estimate D2E/DX2 ! ! A69 A(36,35,38) 110.9931 estimate D2E/DX2 ! ! A70 A(37,35,38) 108.8279 estimate D2E/DX2 ! ! A71 A(1,39,40) 124.1593 estimate D2E/DX2 ! ! A72 A(1,39,41) 111.2617 estimate D2E/DX2 ! ! A73 A(40,39,41) 124.5403 estimate D2E/DX2 ! ! A74 A(39,41,42) 116.2769 estimate D2E/DX2 ! ! A75 A(41,42,43) 107.9621 estimate D2E/DX2 ! ! A76 A(41,42,44) 110.0466 estimate D2E/DX2 ! ! A77 A(41,42,45) 110.0345 estimate D2E/DX2 ! ! A78 A(43,42,44) 108.8719 estimate D2E/DX2 ! ! A79 A(43,42,45) 108.8619 estimate D2E/DX2 ! ! A80 A(44,42,45) 110.9941 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -44.0221 estimate D2E/DX2 ! ! D2 D(7,1,2,31) -163.766 estimate D2E/DX2 ! ! D3 D(7,1,2,32) 82.0768 estimate D2E/DX2 ! ! D4 D(39,1,2,3) 77.6896 estimate D2E/DX2 ! ! D5 D(39,1,2,31) -42.0543 estimate D2E/DX2 ! ! D6 D(39,1,2,32) -156.2115 estimate D2E/DX2 ! ! D7 D(46,1,2,3) -164.965 estimate D2E/DX2 ! ! D8 D(46,1,2,31) 75.2911 estimate D2E/DX2 ! ! D9 D(46,1,2,32) -38.8661 estimate D2E/DX2 ! ! D10 D(2,1,7,6) 31.8398 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -152.5651 estimate D2E/DX2 ! ! D12 D(39,1,7,6) -90.7855 estimate D2E/DX2 ! ! D13 D(39,1,7,8) 84.8096 estimate D2E/DX2 ! ! D14 D(46,1,7,6) 148.5198 estimate D2E/DX2 ! ! D15 D(46,1,7,8) -35.8851 estimate D2E/DX2 ! ! D16 D(2,1,39,40) -64.0755 estimate D2E/DX2 ! ! D17 D(2,1,39,41) 113.7465 estimate D2E/DX2 ! ! D18 D(7,1,39,40) 60.0052 estimate D2E/DX2 ! ! D19 D(7,1,39,41) -122.1728 estimate D2E/DX2 ! ! D20 D(46,1,39,40) -178.0824 estimate D2E/DX2 ! ! D21 D(46,1,39,41) -0.2604 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 30.3102 estimate D2E/DX2 ! ! D23 D(1,2,3,20) -153.8801 estimate D2E/DX2 ! ! D24 D(31,2,3,4) 145.9734 estimate D2E/DX2 ! ! D25 D(31,2,3,20) -38.2169 estimate D2E/DX2 ! ! D26 D(32,2,3,4) -95.8586 estimate D2E/DX2 ! ! D27 D(32,2,3,20) 79.9511 estimate D2E/DX2 ! ! D28 D(1,2,32,33) 104.8566 estimate D2E/DX2 ! ! D29 D(1,2,32,34) -74.527 estimate D2E/DX2 ! ! D30 D(3,2,32,33) -128.0364 estimate D2E/DX2 ! ! D31 D(3,2,32,34) 52.5799 estimate D2E/DX2 ! ! D32 D(31,2,32,33) -7.4623 estimate D2E/DX2 ! ! D33 D(31,2,32,34) 173.154 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 172.5064 estimate D2E/DX2 ! ! D35 D(2,3,4,6) -3.7431 estimate D2E/DX2 ! ! D36 D(20,3,4,5) -3.223 estimate D2E/DX2 ! ! D37 D(20,3,4,6) -179.4725 estimate D2E/DX2 ! ! D38 D(2,3,20,21) -3.5881 estimate D2E/DX2 ! ! D39 D(2,3,20,25) 176.4811 estimate D2E/DX2 ! ! D40 D(4,3,20,21) 171.8363 estimate D2E/DX2 ! ! D41 D(4,3,20,25) -8.0945 estimate D2E/DX2 ! ! D42 D(3,4,6,7) -10.1258 estimate D2E/DX2 ! ! D43 D(3,4,6,19) 172.3273 estimate D2E/DX2 ! ! D44 D(5,4,6,7) 173.3891 estimate D2E/DX2 ! ! D45 D(5,4,6,19) -4.1578 estimate D2E/DX2 ! ! D46 D(4,6,7,1) -5.5195 estimate D2E/DX2 ! ! D47 D(4,6,7,8) 178.9536 estimate D2E/DX2 ! ! D48 D(19,6,7,1) 171.8574 estimate D2E/DX2 ! ! D49 D(19,6,7,8) -3.6696 estimate D2E/DX2 ! ! D50 D(1,7,8,9) 177.1527 estimate D2E/DX2 ! ! D51 D(1,7,8,13) -2.7122 estimate D2E/DX2 ! ! D52 D(6,7,8,9) -7.6605 estimate D2E/DX2 ! ! D53 D(6,7,8,13) 172.4745 estimate D2E/DX2 ! ! D54 D(7,8,9,10) 179.8898 estimate D2E/DX2 ! ! D55 D(7,8,9,18) -1.1658 estimate D2E/DX2 ! ! D56 D(13,8,9,10) -0.2365 estimate D2E/DX2 ! ! D57 D(13,8,9,18) 178.7078 estimate D2E/DX2 ! ! D58 D(7,8,13,12) -179.8842 estimate D2E/DX2 ! ! D59 D(7,8,13,14) -0.7824 estimate D2E/DX2 ! ! D60 D(9,8,13,12) 0.2396 estimate D2E/DX2 ! ! D61 D(9,8,13,14) 179.3413 estimate D2E/DX2 ! ! D62 D(8,9,10,11) 0.0548 estimate D2E/DX2 ! ! D63 D(8,9,10,17) 179.7342 estimate D2E/DX2 ! ! D64 D(18,9,10,11) -178.9766 estimate D2E/DX2 ! ! D65 D(18,9,10,17) 0.7028 estimate D2E/DX2 ! ! D66 D(9,10,11,12) 0.1397 estimate D2E/DX2 ! ! D67 D(9,10,11,16) 179.9991 estimate D2E/DX2 ! ! D68 D(17,10,11,12) -179.5428 estimate D2E/DX2 ! ! D69 D(17,10,11,16) 0.3166 estimate D2E/DX2 ! ! D70 D(10,11,12,13) -0.137 estimate D2E/DX2 ! ! D71 D(10,11,12,15) -179.9244 estimate D2E/DX2 ! ! D72 D(16,11,12,13) -179.9964 estimate D2E/DX2 ! ! D73 D(16,11,12,15) 0.2162 estimate D2E/DX2 ! ! D74 D(11,12,13,8) -0.0605 estimate D2E/DX2 ! ! D75 D(11,12,13,14) -179.2321 estimate D2E/DX2 ! ! D76 D(15,12,13,8) 179.7251 estimate D2E/DX2 ! ! D77 D(15,12,13,14) 0.5535 estimate D2E/DX2 ! ! D78 D(3,20,21,22) 179.9553 estimate D2E/DX2 ! ! D79 D(3,20,21,30) -1.1364 estimate D2E/DX2 ! ! D80 D(25,20,21,22) -0.1081 estimate D2E/DX2 ! ! D81 D(25,20,21,30) 178.8002 estimate D2E/DX2 ! ! D82 D(3,20,25,24) -179.9508 estimate D2E/DX2 ! ! D83 D(3,20,25,26) -1.0881 estimate D2E/DX2 ! ! D84 D(21,20,25,24) 0.1142 estimate D2E/DX2 ! ! D85 D(21,20,25,26) 178.9768 estimate D2E/DX2 ! ! D86 D(20,21,22,23) 0.0076 estimate D2E/DX2 ! ! D87 D(20,21,22,29) 179.6663 estimate D2E/DX2 ! ! D88 D(30,21,22,23) -178.9837 estimate D2E/DX2 ! ! D89 D(30,21,22,29) 0.6749 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.093 estimate D2E/DX2 ! ! D91 D(21,22,23,28) 179.9945 estimate D2E/DX2 ! ! D92 D(29,22,23,24) -179.5684 estimate D2E/DX2 ! ! D93 D(29,22,23,28) 0.3331 estimate D2E/DX2 ! ! D94 D(22,23,24,25) -0.0871 estimate D2E/DX2 ! ! D95 D(22,23,24,27) -179.795 estimate D2E/DX2 ! ! D96 D(28,23,24,25) -179.9885 estimate D2E/DX2 ! ! D97 D(28,23,24,27) 0.3036 estimate D2E/DX2 ! ! D98 D(23,24,25,20) -0.02 estimate D2E/DX2 ! ! D99 D(23,24,25,26) -178.9753 estimate D2E/DX2 ! ! D100 D(27,24,25,20) 179.6852 estimate D2E/DX2 ! ! D101 D(27,24,25,26) 0.7299 estimate D2E/DX2 ! ! D102 D(2,32,34,35) 178.5796 estimate D2E/DX2 ! ! D103 D(33,32,34,35) -0.8014 estimate D2E/DX2 ! ! D104 D(32,34,35,36) 60.9458 estimate D2E/DX2 ! ! D105 D(32,34,35,37) 179.7011 estimate D2E/DX2 ! ! D106 D(32,34,35,38) -61.6827 estimate D2E/DX2 ! ! D107 D(1,39,41,42) -177.5444 estimate D2E/DX2 ! ! D108 D(40,39,41,42) 0.2676 estimate D2E/DX2 ! ! D109 D(39,41,42,43) 179.4083 estimate D2E/DX2 ! ! D110 D(39,41,42,44) -61.89 estimate D2E/DX2 ! ! D111 D(39,41,42,45) 60.7256 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= 249 maximum allowed number of steps= 276. 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 1.541231 3 6 0 1.398332 0.000000 2.136774 4 6 0 2.327879 0.619491 1.380860 5 1 0 3.344899 0.788829 1.764497 6 6 0 2.117904 1.144783 0.160772 7 6 0 1.008795 0.974935 -0.588024 8 6 0 0.834741 1.545362 -1.811095 9 6 0 1.682257 2.456905 -2.339299 10 6 0 1.501835 3.012199 -3.549004 11 6 0 0.444800 2.674460 -4.297598 12 6 0 -0.420616 1.777821 -3.809002 13 6 0 -0.220472 1.235509 -2.597067 14 1 0 -0.984677 0.502695 -2.302005 15 1 0 -1.298413 1.485223 -4.412168 16 1 0 0.289142 3.125993 -5.292609 17 1 0 2.221754 3.756218 -3.933651 18 1 0 2.573569 2.823420 -1.809323 19 1 0 2.974696 1.719259 -0.221253 20 6 0 1.651992 -0.508704 3.372465 21 6 0 0.659619 -0.975594 4.162755 22 6 0 0.872918 -1.485002 5.386526 23 6 0 2.114379 -1.550375 5.882609 24 6 0 3.125175 -1.096197 5.131690 25 6 0 2.889996 -0.590264 3.910010 26 1 0 3.796081 -0.264719 3.378075 27 1 0 4.156326 -1.145802 5.524433 28 1 0 2.299872 -1.967363 6.887628 29 1 0 0.025098 -1.848160 5.994000 30 1 0 -0.398058 -0.953320 3.861157 31 1 0 -0.537716 -0.941044 1.803670 32 6 0 -0.838757 1.150269 2.098004 33 8 0 -1.939159 1.016845 2.585052 34 8 0 -0.192485 2.342826 1.961885 35 6 0 -0.887470 3.486113 2.415036 36 1 0 -1.099451 3.397779 3.507359 37 1 0 -0.235424 4.374449 2.243976 38 1 0 -1.831395 3.614885 1.833703 39 6 0 0.305986 -1.402153 -0.531230 40 8 0 1.354575 -1.981435 -0.356473 41 8 0 -0.769706 -1.929783 -1.182938 42 6 0 -0.620736 -3.246883 -1.671256 43 1 0 -1.576582 -3.540828 -2.164907 44 1 0 0.201546 -3.284724 -2.425211 45 1 0 -0.420723 -3.947900 -0.825777 46 1 0 -1.043970 0.280414 -0.272194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541231 0.000000 3 C 2.553651 1.519870 0.000000 4 C 2.776610 2.414230 1.348789 0.000000 5 H 3.863166 3.443900 2.133064 1.100083 0.000000 6 C 2.412860 2.775196 2.394346 1.344855 2.050403 7 C 1.521163 2.549881 2.920062 2.396420 3.320599 8 C 2.522896 3.784578 4.276851 3.643525 4.433746 9 C 3.786647 4.891307 5.113924 4.199107 4.731596 10 C 4.891246 6.102405 6.435226 5.541747 6.047608 11 C 5.081332 6.437586 7.033001 6.325644 6.979627 12 C 4.224460 5.653544 6.466952 5.985868 6.798610 13 C 2.884415 4.324420 5.153277 4.764186 5.651074 14 H 2.553726 3.999094 5.063022 4.954812 5.946725 15 H 4.833114 6.271740 7.236502 6.889025 7.758641 16 H 6.153628 7.520426 8.136207 7.414458 8.037583 17 H 5.875285 7.001407 7.185907 6.172062 6.521944 18 H 4.227127 5.081453 4.992450 3.885220 4.184101 19 H 3.442909 3.861479 3.316785 2.048079 2.223951 20 C 3.789641 2.518189 1.360167 2.386658 2.671158 21 C 4.326131 2.873895 2.366872 3.614738 4.009434 22 C 5.655252 4.213491 3.611396 4.753016 4.939645 23 C 6.440447 5.071669 4.116755 5.001964 4.893352 24 C 6.107586 4.884646 3.626728 4.200952 3.865176 25 C 4.897823 3.783068 2.391200 2.859385 2.590764 26 H 5.088388 4.225435 2.712951 2.631789 1.979181 27 H 7.007658 5.869736 4.516152 4.860934 4.305616 28 H 7.523254 6.143605 5.220527 6.084167 5.910596 29 H 6.272509 4.821149 4.492178 5.716045 5.988613 30 H 3.996974 2.539552 2.666334 4.007037 4.630420 31 H 2.104264 1.115157 2.178258 3.290239 4.250729 32 C 2.535400 1.528603 2.515789 3.289925 4.212463 33 O 3.387744 2.425670 3.517638 4.451470 5.352249 34 O 3.061842 2.388061 2.837273 3.108008 3.868716 35 C 4.332781 3.701908 4.177955 4.430069 5.060780 36 H 5.005523 4.076684 4.434222 4.897701 5.440261 37 H 4.922058 4.436787 4.670809 4.627656 5.089723 38 H 4.447906 4.062873 4.856993 5.145582 5.897915 39 C 1.530316 2.520864 3.205854 3.439649 4.393832 40 O 2.426527 3.059778 3.185009 3.275738 4.016748 41 O 2.390785 3.426019 4.409641 4.760975 5.745276 42 C 3.704141 4.609516 5.396293 5.740957 6.619489 43 H 4.439583 5.362698 6.316014 6.717554 7.642455 44 H 4.087992 5.153901 5.747470 5.852380 6.635371 45 H 4.055222 4.622299 5.260378 5.769325 6.582251 46 H 1.114717 2.111164 3.441889 3.770533 4.865056 6 7 8 9 10 6 C 0.000000 7 C 1.348951 0.000000 8 C 2.386469 1.360730 0.000000 9 C 2.856888 2.390973 1.352107 0.000000 10 C 4.198718 3.627801 2.370011 1.343239 0.000000 11 C 5.001626 4.119153 2.758553 2.326708 1.338575 12 C 4.754359 3.614213 2.370989 2.653914 2.299370 13 C 3.616893 2.369652 1.351752 2.275661 2.651255 14 H 4.012924 2.671080 2.153701 3.306488 3.746379 15 H 5.718296 4.495295 3.364453 3.758371 3.304254 16 H 6.083497 5.222841 3.862254 3.333240 2.126906 17 H 4.857436 4.516639 3.364065 2.126319 1.104446 18 H 2.628065 2.712376 2.157998 1.099838 2.052010 19 H 1.100026 2.133848 2.671562 2.588559 3.861987 20 C 3.642260 4.277892 5.635280 6.435837 7.766984 21 C 4.757989 5.147465 6.486354 7.423244 8.722561 22 C 5.981159 6.462585 7.809630 8.711029 10.023176 23 C 6.324816 7.033392 8.391314 9.156680 10.495124 24 C 5.544962 6.440791 7.773429 8.397751 9.740052 25 C 4.202772 5.120652 6.443293 7.056751 8.398906 26 H 3.892815 5.003563 6.242869 6.675616 7.999136 27 H 6.178252 7.194902 8.490305 8.996599 10.327757 28 H 7.414118 8.136914 9.494927 10.251428 11.591212 29 H 6.882157 7.229147 8.549329 9.524896 10.810771 30 H 4.942160 5.049021 6.319625 7.375839 8.616579 31 H 3.755277 3.432618 4.596997 5.799873 6.959814 32 C 3.534791 3.264803 4.270569 5.268062 6.390138 33 O 4.727924 4.331351 5.224937 6.279941 7.310850 34 O 3.164999 3.133088 3.990805 4.693385 5.804196 35 C 4.426715 4.349737 4.959104 5.501497 6.442294 36 H 5.160137 5.204521 5.954704 6.542672 7.530446 37 H 4.506510 4.596194 5.058912 5.325494 6.199388 38 H 4.949451 4.571737 4.967470 5.576793 6.359811 39 C 3.201374 2.479458 3.256606 4.478344 5.479373 40 O 3.259364 2.985516 3.850254 4.872149 5.928771 41 O 4.426828 3.457509 3.878849 5.156775 5.931387 42 C 5.490283 4.653225 5.010348 6.187347 6.870761 43 H 6.404136 5.437173 5.639946 6.828122 7.371197 44 H 5.475423 4.708672 4.909970 5.930108 6.527243 45 H 5.775233 5.131700 5.720399 6.909038 7.717200 46 H 3.306363 2.189966 2.738223 4.054917 4.968023 11 12 13 14 15 11 C 0.000000 12 C 1.338518 0.000000 13 C 2.324860 1.342738 0.000000 14 H 3.277553 2.053083 1.099130 0.000000 15 H 2.113339 1.104514 2.125772 2.348740 0.000000 16 H 1.103702 2.126596 3.331603 4.177082 2.446964 17 H 2.111924 3.303288 3.755649 4.850657 4.216393 18 H 3.278012 3.749284 3.308876 4.276635 4.853639 19 H 4.891766 4.939991 4.010935 4.635319 5.989825 20 C 8.391646 7.816480 6.494899 6.338341 8.560441 21 C 9.216649 8.502771 7.166501 6.832436 9.133391 22 C 10.548302 9.842610 8.504966 8.155680 10.466677 23 C 11.147796 10.556060 9.225919 8.989280 11.262524 24 C 10.503035 10.038356 8.738644 8.643331 10.831302 25 C 9.165274 8.726461 7.439792 7.402485 9.545107 26 H 8.876137 8.579427 7.354298 7.463771 9.471222 27 H 11.173278 10.798564 9.528156 9.507922 11.636688 28 H 12.251412 11.655271 10.323273 10.066718 12.351251 29 H 11.249322 10.461608 9.131033 8.681582 11.006883 30 H 8.968639 8.141927 6.821376 6.359927 8.672084 31 H 7.159796 6.237629 4.919808 4.375011 6.715807 32 C 6.698836 5.954946 4.736374 4.449801 6.534969 33 O 7.470062 6.615813 5.464070 5.005868 7.042090 34 O 6.300575 5.802966 4.691587 4.711094 6.525881 35 C 6.891530 6.471079 5.534554 5.582178 7.126230 36 H 7.989071 7.524242 6.535445 6.491794 8.149624 37 H 6.793001 6.589029 5.769651 6.018123 7.333609 38 H 6.607444 6.099608 5.280931 5.244687 6.620456 39 C 5.551898 4.624281 3.391475 2.903429 5.096344 40 O 6.167457 5.404005 4.224898 3.927862 5.958585 41 O 5.689920 4.556798 3.510056 2.686164 4.729665 42 C 6.564705 5.464217 4.594472 3.819638 5.510415 43 H 6.874894 5.685713 4.983893 4.088915 5.512599 44 H 6.251150 5.285009 4.543141 3.970749 5.380545 45 H 7.527172 6.456277 5.481359 4.722826 6.568970 46 H 4.914445 3.890990 2.644880 2.042806 4.319224 16 17 18 19 20 16 H 0.000000 17 H 2.445187 0.000000 18 H 4.176534 2.346627 0.000000 19 H 5.908447 4.300933 1.975358 0.000000 20 C 9.494835 8.479005 6.229227 4.430369 0.000000 21 C 10.313301 9.506951 7.332219 5.642814 1.351796 22 C 11.646716 10.777544 8.557742 6.792050 2.369928 23 C 12.250935 11.159320 8.860404 6.977663 2.756756 24 C 11.598965 10.321944 7.990327 6.050077 2.368605 25 C 10.259786 8.992301 6.668143 4.733752 1.352131 26 H 9.948683 8.491630 6.159564 4.191181 2.157933 27 H 12.256090 10.827176 8.487863 6.528226 3.362818 28 H 13.354530 12.241959 9.932948 8.036340 3.860545 29 H 12.336914 11.610022 9.445116 7.749579 3.363536 30 H 10.045122 9.476403 7.432945 5.931629 2.153883 31 H 8.220806 7.911750 6.074948 4.849181 2.728161 32 C 7.732839 7.248349 5.450744 4.499459 3.252734 33 O 8.454074 8.204319 6.552782 5.702167 3.980413 34 O 7.312524 6.525610 4.701493 3.896918 3.677371 35 C 7.805248 7.074324 5.501197 4.998812 4.829504 36 H 8.912996 8.156440 6.487532 5.772231 4.780089 37 H 7.657279 6.677051 5.169658 4.840688 5.355466 38 H 7.451175 7.050558 5.770768 5.560104 5.613000 39 C 6.570778 6.469578 4.962955 4.118411 4.224786 40 O 7.182368 6.816808 5.165593 4.042055 4.020245 41 O 6.600865 6.988982 5.844893 5.316097 5.351241 42 C 7.386178 7.889335 6.860847 6.300175 6.172684 43 H 7.596706 8.414434 7.606171 7.222218 7.090836 44 H 7.023313 7.478736 6.581430 6.130875 6.589622 45 H 8.396216 8.717511 7.468863 6.634079 5.809427 46 H 5.922759 6.012689 4.681477 4.268787 4.601571 21 22 23 24 25 21 C 0.000000 22 C 1.342612 0.000000 23 C 2.324779 1.338506 0.000000 24 C 2.651858 2.299734 1.338606 0.000000 25 C 2.277486 2.655044 2.326917 1.343049 0.000000 26 H 3.310357 3.750714 3.279288 2.053445 1.099966 27 H 3.756341 3.303762 2.112230 1.104526 2.125694 28 H 3.331511 2.126541 1.103789 2.126822 3.333295 29 H 2.125428 1.104404 2.113334 3.304468 3.759383 30 H 1.100063 2.055436 3.279494 3.748045 3.308398 31 H 2.645768 3.888784 4.903330 4.951421 4.038431 32 C 3.320786 4.548501 5.507969 5.473812 4.496267 33 O 3.634915 4.692043 5.821999 6.049611 5.259187 34 O 4.072078 5.245523 5.987546 5.734232 4.679733 35 C 5.035359 6.053156 6.811855 6.669265 5.755089 36 H 4.759229 5.591338 6.360404 6.378224 5.655290 37 H 5.753762 6.740713 7.339262 7.039921 6.098548 38 H 5.718578 6.778252 7.657851 7.592009 6.654762 39 C 4.726575 5.945428 6.665552 6.333254 5.202008 40 O 4.681678 5.784503 6.299941 5.834261 4.742969 41 O 5.615147 6.786302 7.640932 7.465888 6.412943 42 C 6.390129 7.426137 8.210960 8.058373 7.108684 43 H 7.184729 8.200647 9.074559 9.017931 8.096960 44 H 6.995942 8.044437 8.699814 8.393093 7.390730 45 H 5.906538 6.806767 7.561568 7.496467 6.682982 46 H 4.914117 6.229949 7.156015 6.962671 5.807323 26 27 28 29 30 26 H 0.000000 27 H 2.347965 0.000000 28 H 4.177871 2.445339 0.000000 29 H 4.854963 4.216734 2.446912 0.000000 30 H 4.277657 4.852417 4.179310 2.351344 0.000000 31 H 4.660254 5.993333 5.912011 4.324175 2.062258 32 C 5.012235 6.477902 6.520055 4.991553 2.779930 33 O 5.929947 7.104360 6.736990 4.866979 2.808022 34 O 4.971272 6.616225 7.003750 5.819764 3.809734 35 C 6.077157 7.520829 7.739743 6.488161 4.694610 36 H 6.115296 7.234356 7.194885 5.913364 4.421447 37 H 6.249887 7.779591 8.258923 7.269898 5.570175 38 H 7.007489 8.493434 8.589005 7.113332 5.199377 39 C 5.362573 7.180661 7.702889 6.546484 4.471039 40 O 4.780681 6.567583 7.305531 6.489513 4.681575 41 O 6.664959 8.358782 8.634683 7.221275 5.151164 42 C 7.341479 8.888914 9.133543 7.818547 5.993130 43 H 8.385884 9.885764 9.972516 8.485179 6.663149 44 H 7.464531 9.133023 9.636772 8.542714 6.731522 45 H 7.001402 8.314222 8.415508 7.149617 5.561957 46 H 6.086684 7.916947 8.215645 6.703650 4.361639 31 32 33 34 35 31 H 0.000000 32 C 2.133271 0.000000 33 O 2.531389 1.210744 0.000000 34 O 3.305755 1.363227 2.279787 0.000000 35 C 4.482835 2.357764 2.689282 1.412606 0.000000 36 H 4.695049 2.665623 2.687862 2.079423 1.116202 37 H 5.342257 3.283391 3.780548 2.051563 1.115153 38 H 4.736136 2.670115 2.706648 2.078603 1.116031 39 C 2.525116 3.839032 4.539102 4.526474 5.830949 40 O 3.054406 4.543428 5.337691 5.144649 6.527030 41 O 3.154560 4.500674 4.924225 5.336505 6.503170 42 C 4.171198 5.795671 6.167153 6.680416 7.880493 43 H 4.856719 6.381472 6.592872 7.318710 8.415976 44 H 4.891091 6.419569 6.941819 7.146411 8.393937 45 H 3.996106 5.891907 6.211932 6.884503 8.123132 46 H 2.461191 2.533101 3.083432 3.157480 4.185953 36 37 38 39 40 36 H 0.000000 37 H 1.815644 0.000000 38 H 1.839565 1.814493 0.000000 39 C 6.428437 6.431487 5.944071 0.000000 40 O 7.063101 7.048950 6.801917 1.210639 0.000000 41 O 7.105669 7.195313 6.400832 1.363902 2.279974 42 C 8.437935 8.576841 7.799634 2.358283 2.689213 43 H 8.974771 9.159070 8.201099 3.284341 3.780717 44 H 9.030162 8.980822 8.359174 2.672479 2.703278 45 H 8.555451 8.872384 8.139935 2.663773 2.690523 46 H 4.899598 4.872985 4.021634 2.172674 3.297890 41 42 43 44 45 41 O 0.000000 42 C 1.412586 0.000000 43 H 2.052018 1.115230 0.000000 44 H 2.079047 1.116256 1.815238 0.000000 45 H 2.078978 1.116362 1.815210 1.839894 0.000000 46 H 2.406168 3.818157 4.297433 4.347068 4.309701 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.696282 0.536493 0.544012 2 6 0 -0.761403 0.087748 0.765768 3 6 0 -1.524606 -0.119867 -0.532085 4 6 0 -0.761936 -0.514977 -1.572016 5 1 0 -1.220819 -0.813511 -2.526210 6 6 0 0.575213 -0.656967 -1.549523 7 6 0 1.392479 -0.249372 -0.556744 8 6 0 2.740475 -0.434537 -0.571056 9 6 0 3.384670 -1.173248 -1.502461 10 6 0 4.716522 -1.347677 -1.508269 11 6 0 5.477194 -0.780850 -0.563880 12 6 0 4.877365 -0.044424 0.379260 13 6 0 3.544369 0.116459 0.365636 14 1 0 3.160884 0.750082 1.177761 15 1 0 5.488027 0.432503 1.166397 16 1 0 6.572192 -0.919162 -0.561381 17 1 0 5.194337 -1.964849 -2.289673 18 1 0 2.862853 -1.699886 -2.314866 19 1 0 0.981538 -1.116108 -2.462840 20 6 0 -2.877922 0.000647 -0.595862 21 6 0 -3.619622 0.241344 0.508355 22 6 0 -4.956098 0.366989 0.482810 23 6 0 -5.621865 0.254692 -0.672933 24 6 0 -4.923743 0.014238 -1.789479 25 6 0 -3.587129 -0.108157 -1.741919 26 1 0 -3.118657 -0.286789 -2.720975 27 1 0 -5.457102 -0.077904 -2.752295 28 1 0 -6.720522 0.356322 -0.704149 29 1 0 -5.515313 0.558172 1.415781 30 1 0 -3.176644 0.333736 1.511038 31 1 0 -1.207138 0.924471 1.352956 32 6 0 -0.832643 -1.153911 1.654495 33 8 0 -1.174853 -1.141193 2.815801 34 8 0 -0.448561 -2.270608 0.973425 35 6 0 -0.444390 -3.478937 1.705120 36 1 0 -1.472948 -3.707312 2.073657 37 1 0 -0.116796 -4.294656 1.018933 38 1 0 0.277950 -3.409731 2.553036 39 6 0 0.746094 2.024644 0.190753 40 8 0 0.261956 2.502107 -0.810889 41 8 0 1.362426 2.745322 1.171052 42 6 0 1.418905 4.143479 0.977750 43 1 0 1.936756 4.591717 1.857893 44 1 0 2.003381 4.379069 0.056385 45 1 0 0.386241 4.562840 0.914464 46 1 0 1.184764 0.373114 1.532590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3426142 0.1383511 0.1256241 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2321.1941114910 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 2.77D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.19408226 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19911 -19.19499 -19.14333 -19.14116 -10.31992 Alpha occ. eigenvalues -- -10.31965 -10.24792 -10.24608 -10.21710 -10.21588 Alpha occ. eigenvalues -- -10.18916 -10.18816 -10.18068 -10.17826 -10.17716 Alpha occ. eigenvalues -- -10.17636 -10.17626 -10.17605 -10.17532 -10.17498 Alpha occ. eigenvalues -- -10.17447 -10.17445 -10.17415 -10.17385 -10.17322 Alpha occ. eigenvalues -- -10.17231 -1.10598 -1.10446 -1.02134 -1.02124 Alpha occ. eigenvalues -- -0.89598 -0.88662 -0.86173 -0.81225 -0.78954 Alpha occ. eigenvalues -- -0.76829 -0.75465 -0.75077 -0.74553 -0.71623 Alpha occ. eigenvalues -- -0.71213 -0.65624 -0.65349 -0.61364 -0.60720 Alpha occ. eigenvalues -- -0.59471 -0.58310 -0.56695 -0.56374 -0.54668 Alpha occ. eigenvalues -- -0.53438 -0.51950 -0.50076 -0.48951 -0.48593 Alpha occ. eigenvalues -- -0.48078 -0.47932 -0.47368 -0.47010 -0.46507 Alpha occ. eigenvalues -- -0.45552 -0.43872 -0.43229 -0.42646 -0.42491 Alpha occ. eigenvalues -- -0.42188 -0.41923 -0.41376 -0.40842 -0.39895 Alpha occ. eigenvalues -- -0.39371 -0.38785 -0.38420 -0.38277 -0.36081 Alpha occ. eigenvalues -- -0.35713 -0.35384 -0.35009 -0.34458 -0.33799 Alpha occ. eigenvalues -- -0.33126 -0.33070 -0.31078 -0.30772 -0.30432 Alpha occ. eigenvalues -- -0.29722 -0.28002 -0.26837 -0.25663 -0.25513 Alpha occ. eigenvalues -- -0.25262 -0.18091 Alpha virt. eigenvalues -- -0.07275 -0.00489 0.00347 0.01549 0.01889 Alpha virt. eigenvalues -- 0.02195 0.05752 0.08226 0.08762 0.09698 Alpha virt. eigenvalues -- 0.10500 0.10641 0.11643 0.11673 0.12515 Alpha virt. eigenvalues -- 0.13145 0.13541 0.14402 0.15182 0.15402 Alpha virt. eigenvalues -- 0.16046 0.16486 0.16621 0.16956 0.17149 Alpha virt. eigenvalues -- 0.17964 0.19264 0.20242 0.20512 0.20539 Alpha virt. eigenvalues -- 0.22482 0.22584 0.24481 0.24934 0.25220 Alpha virt. eigenvalues -- 0.26689 0.27966 0.30185 0.30399 0.31152 Alpha virt. eigenvalues -- 0.31996 0.32173 0.33183 0.33569 0.35466 Alpha virt. eigenvalues -- 0.37620 0.38539 0.39162 0.41431 0.42285 Alpha virt. eigenvalues -- 0.42923 0.44508 0.46344 0.47644 0.48766 Alpha virt. eigenvalues -- 0.49560 0.50028 0.51063 0.51664 0.52796 Alpha virt. eigenvalues -- 0.53095 0.53639 0.53981 0.54948 0.55740 Alpha virt. eigenvalues -- 0.55987 0.56687 0.57106 0.57361 0.57709 Alpha virt. eigenvalues -- 0.58252 0.59697 0.60246 0.60571 0.60595 Alpha virt. eigenvalues -- 0.61198 0.61471 0.61984 0.62066 0.62375 Alpha virt. eigenvalues -- 0.62601 0.63104 0.63364 0.63502 0.63864 Alpha virt. eigenvalues -- 0.64061 0.64900 0.64951 0.65695 0.65970 Alpha virt. eigenvalues -- 0.67888 0.68368 0.69116 0.71412 0.72227 Alpha virt. eigenvalues -- 0.72718 0.73241 0.74202 0.75157 0.76089 Alpha virt. eigenvalues -- 0.76834 0.77204 0.78231 0.79472 0.79772 Alpha virt. eigenvalues -- 0.80465 0.81364 0.81750 0.82593 0.82706 Alpha virt. eigenvalues -- 0.82920 0.83448 0.83932 0.84169 0.84941 Alpha virt. eigenvalues -- 0.85151 0.85578 0.85968 0.87726 0.87958 Alpha virt. eigenvalues -- 0.88565 0.89258 0.89979 0.90479 0.91154 Alpha virt. eigenvalues -- 0.91232 0.92111 0.92661 0.95640 0.96046 Alpha virt. eigenvalues -- 0.97415 0.97890 0.98100 0.98686 1.00916 Alpha virt. eigenvalues -- 1.01948 1.03261 1.03804 1.04960 1.05324 Alpha virt. eigenvalues -- 1.05591 1.06971 1.07209 1.07439 1.09970 Alpha virt. eigenvalues -- 1.11576 1.11877 1.12851 1.13855 1.14473 Alpha virt. eigenvalues -- 1.16143 1.16571 1.18188 1.20204 1.21134 Alpha virt. eigenvalues -- 1.21598 1.23268 1.23539 1.24442 1.24928 Alpha virt. eigenvalues -- 1.25913 1.27123 1.27402 1.29855 1.30497 Alpha virt. eigenvalues -- 1.32219 1.32843 1.33961 1.36397 1.38189 Alpha virt. eigenvalues -- 1.40720 1.41733 1.42745 1.43065 1.43655 Alpha virt. eigenvalues -- 1.47015 1.47471 1.47754 1.48578 1.50384 Alpha virt. eigenvalues -- 1.50862 1.51163 1.51289 1.51848 1.52415 Alpha virt. eigenvalues -- 1.53219 1.53332 1.53685 1.54497 1.55179 Alpha virt. eigenvalues -- 1.59833 1.60062 1.61205 1.63108 1.65067 Alpha virt. eigenvalues -- 1.67611 1.69406 1.70782 1.71772 1.75149 Alpha virt. eigenvalues -- 1.76126 1.77540 1.78680 1.80793 1.81504 Alpha virt. eigenvalues -- 1.82955 1.83407 1.84507 1.85156 1.85916 Alpha virt. eigenvalues -- 1.87265 1.89270 1.89980 1.91288 1.91767 Alpha virt. eigenvalues -- 1.92455 1.93648 1.94758 1.95120 1.95975 Alpha virt. eigenvalues -- 1.97569 1.98169 1.98844 1.99508 2.00571 Alpha virt. eigenvalues -- 2.01388 2.02322 2.04047 2.05220 2.07457 Alpha virt. eigenvalues -- 2.08365 2.09452 2.09708 2.10385 2.12550 Alpha virt. eigenvalues -- 2.13253 2.14255 2.14887 2.15444 2.15768 Alpha virt. eigenvalues -- 2.16345 2.17132 2.18296 2.18959 2.19486 Alpha virt. eigenvalues -- 2.21076 2.22517 2.23573 2.24245 2.26417 Alpha virt. eigenvalues -- 2.26623 2.29263 2.29558 2.30055 2.31064 Alpha virt. eigenvalues -- 2.31769 2.32825 2.33111 2.34210 2.34742 Alpha virt. eigenvalues -- 2.37279 2.37471 2.37758 2.40865 2.43294 Alpha virt. eigenvalues -- 2.44881 2.46097 2.48492 2.50373 2.54493 Alpha virt. eigenvalues -- 2.55266 2.56609 2.58866 2.60403 2.61072 Alpha virt. eigenvalues -- 2.62260 2.62481 2.64475 2.65738 2.67141 Alpha virt. eigenvalues -- 2.68665 2.70114 2.71381 2.73541 2.74591 Alpha virt. eigenvalues -- 2.75803 2.76739 2.78100 2.80240 2.80472 Alpha virt. eigenvalues -- 2.84885 2.85312 2.86533 2.86855 2.87652 Alpha virt. eigenvalues -- 2.88067 2.91512 2.95295 2.95448 2.97750 Alpha virt. eigenvalues -- 3.00451 3.02171 3.03831 3.07793 3.11196 Alpha virt. eigenvalues -- 3.13945 3.16319 3.30841 3.35225 3.44627 Alpha virt. eigenvalues -- 3.58990 3.61715 3.99136 4.03317 4.13431 Alpha virt. eigenvalues -- 4.13559 4.13666 4.13877 4.16799 4.16979 Alpha virt. eigenvalues -- 4.17704 4.21903 4.22301 4.25209 4.26235 Alpha virt. eigenvalues -- 4.29884 4.32440 4.35660 4.36022 4.36920 Alpha virt. eigenvalues -- 4.45550 4.48809 4.56193 4.58975 4.67565 Alpha virt. eigenvalues -- 4.72381 4.82663 4.90353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437198 0.298099 -0.013556 -0.022570 0.000198 -0.098717 2 C 0.298099 5.436225 0.281899 -0.090774 0.007148 -0.023120 3 C -0.013556 0.281899 5.055971 0.527235 -0.036854 -0.000011 4 C -0.022570 -0.090774 0.527235 5.099973 0.344594 0.380659 5 H 0.000198 0.007148 -0.036854 0.344594 0.621486 -0.047928 6 C -0.098717 -0.023120 -0.000011 0.380659 -0.047928 5.100315 7 C 0.305115 -0.015971 -0.044701 -0.002747 0.005766 0.529152 8 C -0.043580 0.004252 0.000571 0.008491 -0.000248 -0.023843 9 C 0.014091 -0.000149 -0.000059 0.001468 -0.000001 -0.041325 10 C -0.000224 0.000002 0.000001 -0.000025 -0.000000 0.000740 11 C -0.000039 0.000000 -0.000000 0.000000 0.000000 0.000004 12 C 0.000780 -0.000013 0.000000 0.000005 -0.000000 -0.000463 13 C -0.029561 0.000625 -0.000001 -0.000425 0.000005 0.019127 14 H 0.004908 0.000543 -0.000026 0.000008 0.000000 -0.000176 15 H 0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000004 16 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000003 -0.000000 -0.000000 -0.000000 0.000000 0.000009 18 H -0.000144 0.000001 -0.000015 0.000633 0.000012 0.007403 19 H 0.007318 0.000176 0.005671 -0.047595 -0.010319 0.344578 20 C 0.005183 -0.050855 0.341751 -0.028930 -0.022625 0.008928 21 C 0.000603 -0.026987 -0.056782 0.018981 -0.000271 -0.000441 22 C -0.000014 0.000847 0.010819 -0.000467 0.000010 0.000005 23 C 0.000001 -0.000046 0.001043 0.000005 -0.000020 0.000000 24 C 0.000001 -0.000201 0.013415 0.000724 0.000651 -0.000025 25 C -0.000139 0.013807 -0.082082 -0.041051 0.007440 0.001476 26 H 0.000001 -0.000155 -0.023525 0.007212 0.005332 0.000644 27 H -0.000000 0.000003 -0.000332 0.000009 0.000007 -0.000000 28 H -0.000000 -0.000000 0.000017 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000007 -0.000313 0.000004 0.000000 -0.000000 30 H 0.000676 0.002318 -0.021926 -0.000206 -0.000004 0.000010 31 H -0.047398 0.357169 -0.025086 0.006050 -0.000136 0.000396 32 C -0.020961 0.332515 -0.039933 -0.010693 0.000072 0.000134 33 O -0.001331 -0.062481 0.001079 -0.000050 0.000001 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0.003534 -0.000129 43 44 45 46 1 C -0.000069 -0.000058 -0.000091 0.348527 2 C 0.000004 -0.000022 0.000102 -0.051754 3 C -0.000000 0.000001 -0.000004 0.005545 4 C -0.000000 0.000001 0.000000 0.000173 5 H -0.000000 -0.000000 -0.000000 0.000013 6 C 0.000000 -0.000003 -0.000001 0.006278 7 C -0.000001 0.000094 -0.000015 -0.025935 8 C 0.000002 -0.000003 0.000003 -0.012532 9 C 0.000000 0.000000 0.000000 -0.000400 10 C 0.000000 -0.000000 -0.000000 -0.000003 11 C -0.000000 0.000000 0.000000 -0.000013 12 C -0.000001 -0.000001 0.000000 0.000227 13 C 0.000012 0.000020 -0.000007 0.005710 14 H -0.000062 0.000029 0.000036 0.002718 15 H 0.000000 -0.000000 -0.000000 0.000007 16 H -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 0.000000 -0.000001 19 H 0.000000 0.000000 -0.000000 -0.000126 20 C 0.000000 0.000000 -0.000000 -0.000149 21 C -0.000000 -0.000000 0.000000 -0.000001 22 C -0.000000 -0.000000 0.000000 0.000000 23 C 0.000000 0.000000 -0.000000 0.000000 24 C -0.000000 0.000000 0.000000 -0.000000 25 C 0.000000 0.000000 -0.000000 0.000002 26 H -0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 0.000019 31 H 0.000001 0.000007 -0.000017 0.001157 32 C -0.000000 -0.000000 0.000001 -0.003971 33 O 0.000000 0.000000 -0.000000 0.002736 34 O 0.000000 -0.000000 0.000000 0.000373 35 C -0.000000 -0.000000 0.000000 -0.000165 36 H 0.000000 -0.000000 -0.000000 -0.000003 37 H -0.000000 -0.000000 0.000000 -0.000003 38 H -0.000000 0.000000 -0.000000 0.000045 39 C 0.004550 -0.004951 -0.005374 -0.038700 40 O 0.000467 0.005268 0.005587 0.002879 41 O -0.031368 -0.033657 -0.033507 0.003534 42 C 0.374291 0.371612 0.371383 -0.000129 43 H 0.554996 -0.032972 -0.032852 -0.000062 44 H -0.032972 0.559501 -0.033065 0.000014 45 H -0.032852 -0.033065 0.561397 -0.000019 46 H -0.000062 0.000014 -0.000019 0.583728 Mulliken charges: 1 1 C -0.307298 2 C -0.297247 3 C 0.095943 4 C -0.152656 5 H 0.125675 6 C -0.158045 7 C 0.081631 8 C 0.213352 9 C -0.191763 10 C -0.127065 11 C -0.120702 12 C -0.125532 13 C -0.233095 14 H 0.139429 15 H 0.123171 16 H 0.121096 17 H 0.123138 18 H 0.125056 19 H 0.126719 20 C 0.205909 21 C -0.232324 22 C -0.126046 23 C -0.119440 24 C -0.127525 25 C -0.188243 26 H 0.126857 27 H 0.122882 28 H 0.121113 29 H 0.125193 30 H 0.145467 31 H 0.170637 32 C 0.657855 33 O -0.478900 34 O -0.436565 35 C -0.216889 36 H 0.166348 37 H 0.163609 38 H 0.163469 39 C 0.653739 40 O -0.463670 41 O -0.444724 42 C -0.218537 43 H 0.163063 44 H 0.168185 45 H 0.166444 46 H 0.170284 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.137014 2 C -0.126610 3 C 0.095943 4 C -0.026981 6 C -0.031326 7 C 0.081631 8 C 0.213352 9 C -0.066708 10 C -0.003926 11 C 0.000394 12 C -0.002361 13 C -0.093666 20 C 0.205909 21 C -0.086857 22 C -0.000853 23 C 0.001673 24 C -0.004643 25 C -0.061386 32 C 0.657855 33 O -0.478900 34 O -0.436565 35 C 0.276537 39 C 0.653739 40 O -0.463670 41 O -0.444724 42 C 0.279155 Electronic spatial extent (au): = 9267.2645 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1447 Y= -0.7008 Z= -0.2618 Tot= 1.3675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.3207 YY= -136.2194 ZZ= -149.8831 XY= 1.5824 XZ= 3.9104 YZ= 8.6411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4870 YY= 4.5883 ZZ= -9.0754 XY= 1.5824 XZ= 3.9104 YZ= 8.6411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2233 YYY= 17.5298 ZZZ= -25.3994 XYY= 24.4410 XXY= 8.2961 XXZ= -1.8514 XZZ= 4.4690 YZZ= -5.7840 YYZ= 40.5559 XYZ= 7.4825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7710.0741 YYYY= -2118.2051 ZZZZ= -1624.3991 XXXY= -48.8442 XXXZ= 23.1822 YYYX= 148.4253 YYYZ= 14.4737 ZZZX= 62.8770 ZZZY= 41.4542 XXYY= -1844.8156 XXZZ= -1591.9969 YYZZ= -645.8269 XXYZ= 70.2521 YYXZ= -15.4022 ZZXY= -14.4690 N-N= 2.321194111491D+03 E-N=-7.322434966961D+03 KE= 1.142804844766D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017759676 0.012974790 -0.007892195 2 6 -0.003090823 -0.023350841 0.006065017 3 6 -0.016056192 0.030005948 -0.072150354 4 6 0.034778098 -0.018976637 0.062955287 5 1 -0.008987661 -0.005909542 0.001639004 6 6 0.012737026 0.036320933 -0.062450876 7 6 0.008321116 -0.033225926 0.069866924 8 6 -0.008182093 0.007245245 -0.024223594 9 6 0.065029038 0.036456071 0.021453566 10 6 0.045825069 0.042908341 -0.017864774 11 6 -0.013178995 0.029050587 -0.068175299 12 6 -0.052340193 -0.017503780 -0.036672952 13 6 -0.060536918 -0.047406298 0.006774438 14 1 0.009499352 0.004055904 0.003809787 15 1 0.007512640 0.001355155 0.007363463 16 1 0.001327589 -0.003860034 0.008866282 17 1 -0.005250278 -0.007249585 0.005763297 18 1 -0.008667339 -0.007200660 0.002015073 19 1 -0.010588385 -0.001905534 -0.002077529 20 6 -0.001131973 -0.010539729 0.024596142 21 6 -0.076654493 -0.005860202 -0.007372617 22 6 -0.051052012 -0.021716293 0.037072591 23 6 0.009600834 -0.028739162 0.068627562 24 6 0.063102262 -0.000048094 0.018392092 25 6 0.072130579 0.017077914 -0.021746468 26 1 -0.011247015 -0.000889890 -0.001976882 27 1 -0.008793790 0.001517667 -0.005833449 28 1 -0.001598972 0.003518999 -0.009023602 29 1 0.006486587 0.003864019 -0.007454382 30 1 0.010019957 0.002956770 -0.003527054 31 1 0.004112973 0.014440938 0.002849280 32 6 0.003530688 0.005232288 -0.001204175 33 8 0.000146600 0.003744734 -0.000475830 34 8 0.000401984 -0.015707233 -0.002490668 35 6 -0.011738979 0.020001432 0.008055988 36 1 -0.001457038 0.002024670 -0.014094995 37 1 -0.005722318 -0.014253693 0.000694836 38 1 0.009091617 -0.001067793 0.010699893 39 6 -0.003725670 -0.003868127 0.002774212 40 8 -0.005978400 -0.001924099 -0.005110185 41 8 0.000629929 0.014696070 0.006926489 42 6 0.002607852 -0.023823569 -0.009481293 43 1 0.011068223 0.007592792 0.007433423 44 1 -0.008321347 -0.002829534 0.011398747 45 1 0.000978116 0.007196090 -0.012491351 46 1 0.013122432 -0.006381107 -0.002302870 ------------------------------------------------------------------- Cartesian Forces: Max 0.076654493 RMS 0.024611624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099989123 RMS 0.018607421 Search for a local minimum. Step number 1 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.00388 0.00532 0.00824 0.00839 Eigenvalues --- 0.01239 0.01525 0.01525 0.01677 0.01830 Eigenvalues --- 0.02169 0.02178 0.02608 0.02616 0.02624 Eigenvalues --- 0.02691 0.02693 0.02745 0.02745 0.02774 Eigenvalues --- 0.02775 0.02785 0.02785 0.02786 0.02798 Eigenvalues --- 0.02830 0.02832 0.02867 0.02868 0.02874 Eigenvalues --- 0.02875 0.02887 0.02887 0.02902 0.02902 Eigenvalues --- 0.04107 0.04930 0.05281 0.05797 0.06114 Eigenvalues --- 0.06254 0.10284 0.10286 0.10608 0.10610 Eigenvalues --- 0.13297 0.15946 0.15980 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16097 Eigenvalues --- 0.18053 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22024 0.22502 0.23450 0.23451 0.24893 Eigenvalues --- 0.24911 0.24988 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27248 Eigenvalues --- 0.29394 0.29553 0.29578 0.29748 0.31936 Eigenvalues --- 0.31946 0.31952 0.31970 0.32053 0.32060 Eigenvalues --- 0.32060 0.32106 0.33186 0.33188 0.33195 Eigenvalues --- 0.33200 0.33267 0.33276 0.33673 0.33675 Eigenvalues --- 0.33679 0.33686 0.33700 0.33779 0.43594 Eigenvalues --- 0.43597 0.49379 0.49404 0.49925 0.49939 Eigenvalues --- 0.51234 0.52167 0.52301 0.52625 0.52800 Eigenvalues --- 0.52914 0.55091 0.55094 0.55610 0.56326 Eigenvalues --- 0.56329 0.56541 0.56576 0.57358 0.57362 Eigenvalues --- 0.99605 0.99654 RFO step: Lambda=-1.28058694D-01 EMin= 3.64926923D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.07203219 RMS(Int)= 0.00029841 Iteration 2 RMS(Cart)= 0.00091788 RMS(Int)= 0.00001864 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91250 0.01900 0.00000 0.02396 0.02393 2.93643 R2 2.87458 0.01053 0.00000 0.01277 0.01277 2.88735 R3 2.89188 0.00166 0.00000 0.00263 0.00263 2.89450 R4 2.10651 -0.01333 0.00000 -0.01981 -0.01981 2.08670 R5 2.87214 0.00999 0.00000 0.01204 0.01203 2.88417 R6 2.10734 -0.01350 0.00000 -0.02008 -0.02008 2.08727 R7 2.88864 0.00357 0.00000 0.00562 0.00562 2.89426 R8 2.54884 0.01863 0.00000 0.02091 0.02092 2.56977 R9 2.57034 0.09992 0.00000 0.10145 0.10145 2.67179 R10 2.07886 -0.00865 0.00000 -0.01241 -0.01241 2.06644 R11 2.54141 0.08370 0.00000 0.08543 0.08545 2.62686 R12 2.54915 0.01892 0.00000 0.02112 0.02114 2.57028 R13 2.07875 -0.00852 0.00000 -0.01223 -0.01223 2.06652 R14 2.57141 0.09999 0.00000 0.10170 0.10170 2.67310 R15 2.55511 0.06929 0.00000 0.06863 0.06863 2.62375 R16 2.55444 0.06998 0.00000 0.06933 0.06934 2.62379 R17 2.53835 0.05359 0.00000 0.05152 0.05152 2.58987 R18 2.07839 -0.00845 0.00000 -0.01213 -0.01213 2.06626 R19 2.52954 0.06741 0.00000 0.06385 0.06384 2.59338 R20 2.08710 -0.01031 0.00000 -0.01496 -0.01496 2.07214 R21 2.52943 0.06359 0.00000 0.06031 0.06030 2.58973 R22 2.08569 -0.00976 0.00000 -0.01413 -0.01413 2.07156 R23 2.53741 0.05765 0.00000 0.05552 0.05553 2.59293 R24 2.08723 -0.01035 0.00000 -0.01502 -0.01502 2.07221 R25 2.07705 -0.00829 0.00000 -0.01187 -0.01187 2.06519 R26 2.55452 0.07006 0.00000 0.06941 0.06942 2.62394 R27 2.55516 0.06893 0.00000 0.06827 0.06828 2.62343 R28 2.53717 0.05758 0.00000 0.05543 0.05543 2.59260 R29 2.07882 -0.00861 0.00000 -0.01236 -0.01236 2.06646 R30 2.52941 0.06365 0.00000 0.06037 0.06037 2.58978 R31 2.08702 -0.01035 0.00000 -0.01501 -0.01501 2.07201 R32 2.52960 0.06744 0.00000 0.06389 0.06388 2.59348 R33 2.08586 -0.00981 0.00000 -0.01421 -0.01421 2.07164 R34 2.53799 0.05369 0.00000 0.05158 0.05158 2.58957 R35 2.08725 -0.01035 0.00000 -0.01502 -0.01502 2.07223 R36 2.07864 -0.00857 0.00000 -0.01230 -0.01230 2.06633 R37 2.28797 -0.00074 0.00000 -0.00044 -0.00044 2.28754 R38 2.57613 -0.01263 0.00000 -0.01295 -0.01295 2.56318 R39 2.66944 0.01198 0.00000 0.01417 0.01417 2.68361 R40 2.10932 -0.01368 0.00000 -0.02039 -0.02039 2.08893 R41 2.10733 -0.01481 0.00000 -0.02202 -0.02202 2.08531 R42 2.10899 -0.01339 0.00000 -0.01995 -0.01995 2.08904 R43 2.28778 -0.00500 0.00000 -0.00296 -0.00296 2.28481 R44 2.57740 -0.00840 0.00000 -0.00862 -0.00862 2.56878 R45 2.66940 0.01282 0.00000 0.01516 0.01516 2.68456 R46 2.10748 -0.01478 0.00000 -0.02198 -0.02198 2.08550 R47 2.10942 -0.01373 0.00000 -0.02048 -0.02048 2.08894 R48 2.10962 -0.01380 0.00000 -0.02059 -0.02059 2.08903 A1 1.96770 0.00969 0.00000 0.01234 0.01230 1.98000 A2 1.92531 -0.00586 0.00000 -0.00682 -0.00684 1.91848 A3 1.81747 0.00118 0.00000 0.00727 0.00723 1.82470 A4 1.89700 0.00071 0.00000 0.00368 0.00370 1.90070 A5 1.94493 -0.00427 0.00000 -0.00501 -0.00507 1.93986 A6 1.91026 -0.00182 0.00000 -0.01236 -0.01236 1.89790 A7 1.97342 0.00847 0.00000 0.00929 0.00925 1.98267 A8 1.80836 0.00223 0.00000 0.00975 0.00971 1.81807 A9 1.94361 -0.00642 0.00000 -0.00710 -0.00713 1.93648 A10 1.92988 -0.00401 0.00000 -0.00442 -0.00446 1.92542 A11 1.94133 0.00176 0.00000 0.00617 0.00619 1.94751 A12 1.85950 -0.00280 0.00000 -0.01524 -0.01522 1.84427 A13 1.99815 0.00097 0.00000 -0.00078 -0.00079 1.99735 A14 2.12652 -0.00891 0.00000 -0.01449 -0.01448 2.11204 A15 2.15604 0.00799 0.00000 0.01539 0.01540 2.17144 A16 2.10876 -0.00238 0.00000 -0.01197 -0.01198 2.09678 A17 2.18982 -0.00825 0.00000 -0.00639 -0.00637 2.18345 A18 1.98297 0.01067 0.00000 0.01845 0.01844 2.00141 A19 2.19295 -0.00807 0.00000 -0.00619 -0.00616 2.18679 A20 1.97953 0.01097 0.00000 0.01924 0.01923 1.99875 A21 2.10991 -0.00288 0.00000 -0.01299 -0.01300 2.09691 A22 1.99477 -0.00010 0.00000 -0.00306 -0.00306 1.99170 A23 2.13093 -0.00784 0.00000 -0.01247 -0.01247 2.11847 A24 2.15475 0.00797 0.00000 0.01555 0.01555 2.17030 A25 2.15744 -0.00301 0.00000 -0.00547 -0.00548 2.15196 A26 2.12514 -0.00003 0.00000 -0.00020 -0.00021 2.12492 A27 2.00060 0.00305 0.00000 0.00567 0.00569 2.00630 A28 2.14876 -0.00307 0.00000 -0.00596 -0.00595 2.14281 A29 2.14646 -0.00648 0.00000 -0.01560 -0.01560 2.13086 A30 1.98783 0.00955 0.00000 0.02155 0.02154 2.00938 A31 2.10066 0.00161 0.00000 0.00279 0.00278 2.10344 A32 2.09970 -0.00356 0.00000 -0.00778 -0.00777 2.09193 A33 2.08282 0.00195 0.00000 0.00498 0.00499 2.08781 A34 2.06626 0.00105 0.00000 0.00186 0.00184 2.06810 A35 2.10868 -0.00056 0.00000 -0.00102 -0.00101 2.10767 A36 2.10825 -0.00048 0.00000 -0.00084 -0.00083 2.10742 A37 2.09861 0.00071 0.00000 0.00159 0.00158 2.10020 A38 2.08513 0.00206 0.00000 0.00480 0.00480 2.08993 A39 2.09944 -0.00277 0.00000 -0.00639 -0.00638 2.09305 A40 2.15146 -0.00334 0.00000 -0.00596 -0.00594 2.14552 A41 2.14063 -0.00584 0.00000 -0.01442 -0.01443 2.12620 A42 1.99100 0.00918 0.00000 0.02036 0.02035 2.01135 A43 2.12162 0.00011 0.00000 0.00007 0.00006 2.12168 A44 2.15854 -0.00312 0.00000 -0.00564 -0.00565 2.15289 A45 2.00303 0.00301 0.00000 0.00556 0.00558 2.00861 A46 2.14992 -0.00321 0.00000 -0.00573 -0.00571 2.14421 A47 2.13952 -0.00555 0.00000 -0.01372 -0.01373 2.12578 A48 1.99361 0.00876 0.00000 0.01943 0.01942 2.01303 A49 2.09867 0.00051 0.00000 0.00123 0.00122 2.09990 A50 2.09921 -0.00269 0.00000 -0.00624 -0.00624 2.09297 A51 2.08529 0.00218 0.00000 0.00502 0.00502 2.09031 A52 2.06676 0.00120 0.00000 0.00219 0.00217 2.06893 A53 2.10805 -0.00057 0.00000 -0.00103 -0.00102 2.10703 A54 2.10837 -0.00063 0.00000 -0.00116 -0.00115 2.10722 A55 2.10118 0.00143 0.00000 0.00247 0.00245 2.10363 A56 2.08316 0.00194 0.00000 0.00493 0.00494 2.08810 A57 2.09883 -0.00338 0.00000 -0.00740 -0.00739 2.09144 A58 2.14680 -0.00294 0.00000 -0.00572 -0.00571 2.14109 A59 2.14612 -0.00642 0.00000 -0.01541 -0.01541 2.13071 A60 1.99011 0.00935 0.00000 0.02111 0.02111 2.01123 A61 2.16796 0.00059 0.00000 0.00105 0.00104 2.16900 A62 1.94098 0.00706 0.00000 0.01245 0.01245 1.95343 A63 2.17419 -0.00765 0.00000 -0.01352 -0.01352 2.16067 A64 2.02946 -0.00362 0.00000 -0.00639 -0.00639 2.02307 A65 1.92124 0.00382 0.00000 0.00870 0.00871 1.92995 A66 1.88373 -0.00677 0.00000 -0.01543 -0.01540 1.86832 A67 1.92027 0.00415 0.00000 0.00950 0.00951 1.92978 A68 1.90096 0.00199 0.00000 0.00482 0.00485 1.90581 A69 1.93719 -0.00527 0.00000 -0.01268 -0.01269 1.92450 A70 1.89940 0.00200 0.00000 0.00491 0.00494 1.90435 A71 2.16699 0.00772 0.00000 0.01367 0.01366 2.18065 A72 1.94188 -0.00116 0.00000 -0.00201 -0.00201 1.93987 A73 2.17364 -0.00651 0.00000 -0.01145 -0.01146 2.16218 A74 2.02941 -0.00386 0.00000 -0.00682 -0.00682 2.02260 A75 1.88429 -0.00662 0.00000 -0.01505 -0.01503 1.86927 A76 1.92068 0.00387 0.00000 0.00882 0.00883 1.92951 A77 1.92046 0.00370 0.00000 0.00842 0.00843 1.92890 A78 1.90017 0.00208 0.00000 0.00512 0.00515 1.90532 A79 1.90000 0.00214 0.00000 0.00524 0.00526 1.90526 A80 1.93721 -0.00525 0.00000 -0.01270 -0.01271 1.92451 D1 -0.76833 -0.00207 0.00000 0.00084 0.00092 -0.76741 D2 -2.85826 -0.00306 0.00000 -0.00481 -0.00482 -2.86307 D3 1.43251 0.00182 0.00000 0.01076 0.01081 1.44332 D4 1.35594 0.00135 0.00000 0.00923 0.00928 1.36522 D5 -0.73399 0.00035 0.00000 0.00358 0.00354 -0.73044 D6 -2.72640 0.00523 0.00000 0.01916 0.01917 -2.70724 D7 -2.87918 -0.00292 0.00000 -0.00445 -0.00445 -2.88363 D8 1.31408 -0.00392 0.00000 -0.01011 -0.01018 1.30390 D9 -0.67834 0.00097 0.00000 0.00547 0.00544 -0.67290 D10 0.55571 -0.00257 0.00000 -0.00504 -0.00499 0.55071 D11 -2.66276 -0.00170 0.00000 -0.00401 -0.00397 -2.66673 D12 -1.58451 -0.00210 0.00000 -0.00725 -0.00726 -1.59176 D13 1.48021 -0.00123 0.00000 -0.00622 -0.00623 1.47398 D14 2.59216 0.00238 0.00000 0.00884 0.00881 2.60097 D15 -0.62631 0.00324 0.00000 0.00987 0.00984 -0.61647 D16 -1.11833 -0.00480 0.00000 -0.00991 -0.00988 -1.12821 D17 1.98525 -0.00371 0.00000 -0.00431 -0.00426 1.98099 D18 1.04729 0.00397 0.00000 0.00356 0.00353 1.05082 D19 -2.13232 0.00505 0.00000 0.00916 0.00915 -2.12317 D20 -3.10812 -0.00196 0.00000 -0.00792 -0.00796 -3.11608 D21 -0.00455 -0.00087 0.00000 -0.00233 -0.00234 -0.00689 D22 0.52901 -0.00335 0.00000 -0.00764 -0.00761 0.52141 D23 -2.68572 -0.00213 0.00000 -0.00505 -0.00503 -2.69074 D24 2.54772 0.00209 0.00000 0.00745 0.00743 2.55515 D25 -0.66701 0.00331 0.00000 0.01004 0.01001 -0.65700 D26 -1.67305 -0.00286 0.00000 -0.01046 -0.01047 -1.68352 D27 1.39541 -0.00164 0.00000 -0.00787 -0.00790 1.38751 D28 1.83009 -0.00355 0.00000 -0.00567 -0.00562 1.82447 D29 -1.30074 -0.00316 0.00000 -0.00378 -0.00373 -1.30447 D30 -2.23466 0.00406 0.00000 0.00596 0.00594 -2.22872 D31 0.91769 0.00446 0.00000 0.00784 0.00783 0.92552 D32 -0.13024 -0.00156 0.00000 -0.00542 -0.00546 -0.13571 D33 3.02211 -0.00117 0.00000 -0.00354 -0.00357 3.01853 D34 3.01080 0.00202 0.00000 0.00575 0.00574 3.01654 D35 -0.06533 0.00094 0.00000 0.00326 0.00325 -0.06208 D36 -0.05625 0.00159 0.00000 0.00454 0.00451 -0.05174 D37 -3.13239 0.00051 0.00000 0.00205 0.00202 -3.13036 D38 -0.06262 -0.00208 0.00000 -0.00795 -0.00795 -0.07057 D39 3.08018 -0.00208 0.00000 -0.00796 -0.00796 3.07222 D40 2.99911 -0.00114 0.00000 -0.00596 -0.00597 2.99314 D41 -0.14128 -0.00114 0.00000 -0.00598 -0.00598 -0.14726 D42 -0.17673 0.00119 0.00000 0.00019 0.00018 -0.17654 D43 3.00768 0.00065 0.00000 -0.00116 -0.00117 3.00651 D44 3.02621 0.00055 0.00000 -0.00121 -0.00124 3.02497 D45 -0.07257 0.00001 0.00000 -0.00256 -0.00259 -0.07516 D46 -0.09633 0.00082 0.00000 0.00185 0.00185 -0.09448 D47 3.12333 0.00074 0.00000 0.00221 0.00222 3.12555 D48 2.99948 0.00169 0.00000 0.00403 0.00401 3.00349 D49 -0.06405 0.00161 0.00000 0.00440 0.00438 -0.05967 D50 3.09190 -0.00173 0.00000 -0.00649 -0.00648 3.08541 D51 -0.04734 -0.00177 0.00000 -0.00666 -0.00665 -0.05399 D52 -0.13370 -0.00123 0.00000 -0.00634 -0.00635 -0.14005 D53 3.01025 -0.00127 0.00000 -0.00651 -0.00652 3.00373 D54 3.13967 -0.00007 0.00000 -0.00030 -0.00030 3.13937 D55 -0.02035 -0.00011 0.00000 -0.00057 -0.00057 -0.02091 D56 -0.00413 -0.00003 0.00000 -0.00015 -0.00014 -0.00427 D57 3.11904 -0.00007 0.00000 -0.00042 -0.00041 3.11863 D58 -3.13957 0.00015 0.00000 0.00061 0.00061 -3.13896 D59 -0.01366 -0.00019 0.00000 -0.00089 -0.00088 -0.01453 D60 0.00418 0.00011 0.00000 0.00046 0.00046 0.00464 D61 3.13010 -0.00022 0.00000 -0.00104 -0.00102 3.12907 D62 0.00096 0.00001 0.00000 0.00006 0.00006 0.00102 D63 3.13695 -0.00002 0.00000 -0.00004 -0.00004 3.13691 D64 -3.12373 0.00018 0.00000 0.00064 0.00065 -3.12308 D65 0.01227 0.00016 0.00000 0.00054 0.00055 0.01281 D66 0.00244 -0.00006 0.00000 -0.00029 -0.00029 0.00215 D67 3.14158 -0.00006 0.00000 -0.00026 -0.00026 3.14132 D68 -3.13361 -0.00002 0.00000 -0.00014 -0.00014 -3.13375 D69 0.00553 -0.00002 0.00000 -0.00012 -0.00011 0.00541 D70 -0.00239 0.00014 0.00000 0.00059 0.00059 -0.00180 D71 -3.14027 0.00007 0.00000 0.00024 0.00025 -3.14002 D72 -3.14153 0.00014 0.00000 0.00056 0.00057 -3.14096 D73 0.00377 0.00006 0.00000 0.00022 0.00022 0.00400 D74 -0.00106 -0.00017 0.00000 -0.00070 -0.00070 -0.00176 D75 -3.12819 0.00025 0.00000 0.00095 0.00097 -3.12723 D76 3.13679 -0.00008 0.00000 -0.00033 -0.00033 3.13646 D77 0.00966 0.00034 0.00000 0.00132 0.00133 0.01099 D78 3.14081 0.00027 0.00000 0.00112 0.00112 -3.14125 D79 -0.01983 -0.00004 0.00000 -0.00030 -0.00029 -0.02012 D80 -0.00189 0.00027 0.00000 0.00113 0.00113 -0.00076 D81 3.12065 -0.00004 0.00000 -0.00029 -0.00028 3.12037 D82 -3.14073 -0.00014 0.00000 -0.00062 -0.00062 -3.14135 D83 -0.01899 -0.00023 0.00000 -0.00111 -0.00110 -0.02009 D84 0.00199 -0.00014 0.00000 -0.00063 -0.00063 0.00137 D85 3.12374 -0.00023 0.00000 -0.00112 -0.00111 3.12262 D86 0.00013 -0.00024 0.00000 -0.00099 -0.00099 -0.00086 D87 3.13577 -0.00009 0.00000 -0.00037 -0.00037 3.13540 D88 -3.12386 0.00018 0.00000 0.00063 0.00064 -3.12321 D89 0.01178 0.00033 0.00000 0.00125 0.00127 0.01305 D90 0.00162 0.00007 0.00000 0.00027 0.00027 0.00190 D91 3.14150 0.00020 0.00000 0.00085 0.00086 -3.14083 D92 -3.13406 -0.00006 0.00000 -0.00031 -0.00031 -3.13437 D93 0.00581 0.00008 0.00000 0.00027 0.00027 0.00609 D94 -0.00152 0.00005 0.00000 0.00021 0.00021 -0.00131 D95 -3.13801 0.00012 0.00000 0.00046 0.00046 -3.13755 D96 -3.14139 -0.00008 0.00000 -0.00037 -0.00037 3.14142 D97 0.00530 -0.00002 0.00000 -0.00013 -0.00012 0.00518 D98 -0.00035 -0.00001 0.00000 -0.00001 -0.00001 -0.00036 D99 -3.12371 0.00022 0.00000 0.00079 0.00080 -3.12291 D100 3.13610 -0.00006 0.00000 -0.00023 -0.00023 3.13587 D101 0.01274 0.00017 0.00000 0.00058 0.00059 0.01333 D102 3.11680 0.00018 0.00000 0.00064 0.00065 3.11745 D103 -0.01399 0.00051 0.00000 0.00243 0.00242 -0.01157 D104 1.06370 -0.00060 0.00000 -0.00170 -0.00166 1.06204 D105 3.13638 -0.00005 0.00000 -0.00010 -0.00010 3.13628 D106 -1.07657 0.00071 0.00000 0.00209 0.00205 -1.07452 D107 -3.09873 -0.00139 0.00000 -0.00609 -0.00605 -3.10479 D108 0.00467 0.00007 0.00000 0.00019 0.00015 0.00482 D109 3.13127 -0.00001 0.00000 -0.00003 -0.00003 3.13123 D110 -1.08019 0.00077 0.00000 0.00223 0.00220 -1.07798 D111 1.05986 -0.00077 0.00000 -0.00222 -0.00219 1.05767 Item Value Threshold Converged? Maximum Force 0.099989 0.000450 NO RMS Force 0.018607 0.000300 NO Maximum Displacement 0.271515 0.001800 NO RMS Displacement 0.072147 0.001200 NO Predicted change in Energy=-6.286139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033619 0.019406 -0.006652 2 6 0 0.039169 0.009570 1.547201 3 6 0 1.439935 0.002342 2.153167 4 6 0 2.384045 0.621512 1.395204 5 1 0 3.392015 0.774439 1.790657 6 6 0 2.166665 1.165240 0.134484 7 6 0 1.042666 0.994024 -0.612029 8 6 0 0.834911 1.572451 -1.886077 9 6 0 1.691529 2.510702 -2.446093 10 6 0 1.481146 3.062441 -3.682861 11 6 0 0.389178 2.700131 -4.430991 12 6 0 -0.482692 1.779152 -3.911655 13 6 0 -0.259191 1.235639 -2.671753 14 1 0 -0.998514 0.500053 -2.345202 15 1 0 -1.361207 1.473743 -4.492514 16 1 0 0.216898 3.139113 -5.420597 17 1 0 2.186756 3.803309 -4.077331 18 1 0 2.577697 2.875467 -1.919576 19 1 0 3.008753 1.737789 -0.264184 20 6 0 1.674124 -0.534377 3.440048 21 6 0 0.633991 -0.998162 4.234431 22 6 0 0.830827 -1.523389 5.486479 23 6 0 2.094743 -1.611239 6.008909 24 6 0 3.149028 -1.161713 5.253979 25 6 0 2.937894 -0.638704 4.005089 26 1 0 3.839789 -0.324159 3.472837 27 1 0 4.168401 -1.226929 5.652867 28 1 0 2.259797 -2.030399 7.008341 29 1 0 -0.026784 -1.870289 6.075026 30 1 0 -0.407792 -0.950262 3.905510 31 1 0 -0.498748 -0.917611 1.813611 32 6 0 -0.810180 1.155428 2.105178 33 8 0 -1.912058 1.015512 2.586457 34 8 0 -0.187129 2.353961 1.982363 35 6 0 -0.914432 3.481937 2.446475 36 1 0 -1.133830 3.385609 3.525606 37 1 0 -0.276560 4.367539 2.283567 38 1 0 -1.852645 3.601442 1.874156 39 6 0 0.322298 -1.387698 -0.538484 40 8 0 1.360606 -1.987320 -0.382851 41 8 0 -0.760448 -1.901055 -1.180301 42 6 0 -0.618136 -3.225165 -1.674882 43 1 0 -1.574478 -3.497265 -2.153733 44 1 0 0.190899 -3.273797 -2.426582 45 1 0 -0.414035 -3.928298 -0.846627 46 1 0 -1.000166 0.296310 -0.278584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553894 0.000000 3 C 2.577370 1.526235 0.000000 4 C 2.802184 2.428172 1.359862 0.000000 5 H 3.883196 3.447589 2.130296 1.093514 0.000000 6 C 2.425435 2.803137 2.440400 1.390075 2.096931 7 C 1.527918 2.576514 2.964383 2.442754 3.367574 8 C 2.566370 3.855283 4.375705 3.751121 4.549063 9 C 3.860841 4.993231 5.244842 4.336379 4.884292 10 C 4.986974 6.225180 6.589775 5.706146 6.232637 11 C 5.185314 6.565090 7.192586 6.499592 7.171766 12 C 4.314201 5.762193 6.605727 6.141748 6.967006 13 C 2.944099 4.403616 5.261930 4.889170 5.784212 14 H 2.600988 4.058098 5.140922 5.044511 6.037993 15 H 4.917682 6.370480 7.360469 7.029825 7.909513 16 H 6.251157 7.640408 8.288369 7.582215 8.226496 17 H 5.960230 7.116175 7.336498 6.333356 6.712673 18 H 4.276528 5.164884 5.112395 4.013176 4.340882 19 H 3.445371 3.884106 3.364009 2.095210 2.301588 20 C 3.857159 2.559653 1.413851 2.453865 2.717469 21 C 4.402576 2.930962 2.445856 3.707727 4.089112 22 C 5.761098 4.300535 3.716159 4.873563 5.049633 23 C 6.564618 5.172934 4.230740 5.133727 5.016775 24 C 6.226962 4.978286 3.727071 4.319171 3.975214 25 C 4.996197 3.855396 2.466665 2.950660 2.665879 26 H 5.168347 4.273659 2.758157 2.707405 2.058433 27 H 7.118983 5.952812 4.604729 4.972761 4.418701 28 H 7.639875 6.238326 5.326999 6.209298 6.031025 29 H 6.368783 4.903001 4.586827 5.824251 6.085933 30 H 4.054640 2.585086 2.718870 4.070192 4.678218 31 H 2.115366 1.104533 2.172580 3.294611 4.242829 32 C 2.542119 1.531576 2.528820 3.315449 4.231137 33 O 3.391475 2.428839 3.528471 4.475580 5.368855 34 O 3.074908 2.395151 2.864721 3.155483 3.916876 35 C 4.348075 3.711521 4.211491 4.490785 5.128950 36 H 5.017082 4.085053 4.467030 4.955228 5.505591 37 H 4.924183 4.431006 4.692367 4.679821 5.158660 38 H 4.463901 4.072764 4.885945 5.201819 5.958639 39 C 1.531705 2.526381 3.228979 3.467979 4.418472 40 O 2.435029 3.075527 3.224351 3.318872 4.059319 41 O 2.386664 3.424784 4.424547 4.783765 5.764357 42 C 3.706079 4.612741 5.413540 5.765019 6.639888 43 H 4.422998 5.347772 6.315325 6.725265 7.646681 44 H 4.089741 5.156983 5.767779 5.881273 6.664868 45 H 4.060827 4.630616 5.280710 5.792739 6.599774 46 H 1.104235 2.120360 3.457445 3.789486 4.878690 6 7 8 9 10 6 C 0.000000 7 C 1.360136 0.000000 8 C 2.453988 1.414546 0.000000 9 C 2.948796 2.466806 1.388426 0.000000 10 C 4.317572 3.728354 2.422007 1.370500 0.000000 11 C 5.134093 4.233476 2.819029 2.381559 1.372356 12 C 4.875164 3.718962 2.425236 2.722182 2.357082 13 C 3.710080 2.448606 1.388448 2.341371 2.718146 14 H 4.075496 2.722923 2.173081 3.359943 3.808395 15 H 5.826677 4.589870 3.409720 3.818681 3.355365 16 H 6.209403 5.329693 3.915252 3.378922 2.150333 17 H 4.969828 4.605361 3.406729 2.139397 1.096530 18 H 2.704253 2.757867 2.176298 1.093420 2.084840 19 H 1.093554 2.130653 2.717252 2.663306 3.971855 20 C 3.749407 4.376537 5.788836 6.627177 7.981865 21 C 4.882516 5.255852 6.641463 7.619705 8.938102 22 C 6.136534 6.601064 7.996176 8.940940 10.272758 23 C 6.497914 7.192432 8.605456 9.414884 10.777300 24 C 5.708676 6.594999 7.988191 8.654597 10.024591 25 C 4.339423 5.251235 6.634575 7.286284 8.655932 26 H 4.020231 5.123244 6.429960 6.905446 8.260524 27 H 6.338925 7.345187 8.705421 9.257318 10.619597 28 H 7.580943 8.288460 9.701624 10.503849 11.867818 29 H 7.022513 7.352871 8.716315 9.734226 11.037302 30 H 5.032277 5.127594 6.438235 7.531818 8.789382 31 H 3.776528 3.451671 4.654755 5.890308 7.069087 32 C 3.570061 3.292765 4.337091 5.367438 6.510627 33 O 4.761362 4.354442 5.278218 6.367731 7.416745 34 O 3.219947 3.176900 4.076782 4.813018 5.948096 35 C 4.495058 4.401635 5.047509 5.627749 6.594205 36 H 5.227142 5.251365 6.037367 6.664031 7.674929 37 H 4.565372 4.637395 5.141383 5.448936 6.355398 38 H 5.011625 4.621966 5.047685 5.693456 6.502701 39 C 3.220570 2.489365 3.292607 4.550966 5.570796 40 O 3.294845 3.006995 3.899745 4.959705 6.033628 41 O 4.438335 3.457692 3.886970 5.203655 5.993650 42 C 5.504960 4.657196 5.017277 6.231332 6.926251 43 H 6.400863 5.421990 5.619504 6.844556 7.396270 44 H 5.492519 4.715125 4.918640 5.976010 6.587176 45 H 5.793679 5.138702 5.735726 6.960776 7.778583 46 H 3.309755 2.184296 2.753194 4.104491 5.039592 11 12 13 14 15 11 C 0.000000 12 C 1.370426 0.000000 13 C 2.379084 1.372122 0.000000 14 H 3.334148 2.087089 1.092849 0.000000 15 H 2.138144 1.096568 2.141566 2.385491 0.000000 16 H 1.096223 2.148447 3.377280 4.230829 2.474916 17 H 2.138543 3.354193 3.814608 4.904866 4.264656 18 H 3.335801 3.812646 3.361955 4.314282 4.909155 19 H 5.015033 5.049351 4.089987 4.681966 6.086464 20 C 8.606183 8.003238 6.650171 6.456172 8.727619 21 C 9.424799 8.678662 7.313207 6.942714 9.287125 22 C 10.788392 10.047738 8.680848 8.293132 10.647447 23 C 11.423151 10.796089 9.433961 9.155161 11.477831 24 C 10.785604 10.288194 8.954355 8.815392 11.058119 25 C 9.423971 8.956633 7.636408 7.557663 9.754690 26 H 9.139122 8.811270 7.549211 7.611707 9.681407 27 H 11.462483 11.052116 9.745106 9.677220 11.865874 28 H 12.519403 11.886137 10.522192 10.222942 12.556288 29 H 11.464648 10.642372 9.284769 8.801308 11.164056 30 H 9.135522 8.280301 6.932577 6.443893 8.792702 31 H 7.271281 6.328622 4.981200 4.422133 6.799237 32 C 6.822468 6.057934 4.809271 4.502318 6.628311 33 O 7.574840 6.697141 5.516266 5.041976 7.115142 34 O 6.448493 5.929351 4.787131 4.777357 6.639072 35 C 7.043448 6.596339 5.627739 5.644366 7.237543 36 H 8.129998 7.636592 6.617750 6.543021 8.246040 37 H 6.950449 6.717367 5.862107 6.074880 7.447536 38 H 6.752260 6.218772 5.366694 5.305765 6.730758 39 C 5.645036 4.696300 3.430869 2.927862 5.162983 40 O 6.269234 5.480558 4.272034 3.950100 6.023002 41 O 5.749742 4.591446 3.509207 2.679364 4.766648 42 C 6.612107 5.483128 4.584907 3.804112 5.529100 43 H 6.888365 5.667704 4.939505 4.043136 5.497846 44 H 6.304347 5.309564 4.538469 3.957685 5.405206 45 H 7.578184 6.478742 5.479170 4.711437 6.585718 46 H 4.995109 3.958005 2.675563 2.076638 4.390206 16 17 18 19 20 16 H 0.000000 17 H 2.475048 0.000000 18 H 4.230843 2.381099 0.000000 19 H 6.028827 4.413858 2.054371 0.000000 20 C 9.702014 8.694211 6.416311 4.545911 0.000000 21 C 10.512400 9.723712 7.526937 5.776024 1.388530 22 C 11.877716 11.030808 8.789263 6.960515 2.424288 23 C 12.519016 11.448058 9.122755 7.169596 2.817020 24 C 11.876071 10.613706 8.251372 6.235136 2.420586 25 C 10.512815 9.253173 6.897884 4.886659 1.388261 26 H 10.208465 8.762051 6.395983 4.348284 2.176091 27 H 12.541862 11.131350 8.757961 6.719065 3.405526 28 H 13.615278 12.527155 10.191971 8.224950 3.913286 29 H 12.542043 11.838911 9.655008 7.900525 3.408937 30 H 10.202425 9.646443 7.581620 6.023682 2.173474 31 H 8.324837 8.012628 6.147246 4.865279 2.741084 32 C 7.850298 7.363173 5.534879 4.531806 3.287718 33 O 8.553072 8.305309 6.627342 5.732557 3.998934 34 O 7.455435 6.667520 4.810546 3.954782 3.732507 35 C 7.955392 7.230539 5.623626 5.077510 4.880430 36 H 9.050954 8.306949 6.609514 5.851394 4.822678 37 H 7.817076 6.844509 5.295231 4.919340 5.401056 38 H 7.596721 7.195673 5.877701 5.628400 5.656423 39 C 6.658690 6.553335 5.016853 4.130490 4.287692 40 O 7.277861 6.918315 5.243046 4.075157 4.101694 41 O 6.658724 7.044044 5.874087 5.318583 5.398387 42 C 7.431803 7.939687 6.891367 6.306767 6.217500 43 H 7.610712 8.434779 7.609672 7.209868 7.114950 44 H 7.077444 7.536169 6.615687 6.142659 6.642419 45 H 8.442012 8.773785 7.509520 6.645243 5.852751 46 H 6.000256 6.073384 4.705954 4.260222 4.655115 21 22 23 24 25 21 C 0.000000 22 C 1.371946 0.000000 23 C 2.378747 1.370451 0.000000 24 C 2.718757 2.357736 1.372410 0.000000 25 C 2.343027 2.723401 2.381601 1.370344 0.000000 26 H 3.363249 3.814022 3.336679 2.085933 1.093456 27 H 3.815279 3.354843 2.138812 1.096579 2.139001 28 H 3.376883 2.148273 1.096267 2.150147 3.378779 29 H 2.141266 1.096459 2.138306 3.355887 3.819784 30 H 1.093524 2.088568 3.335246 3.809731 3.361636 31 H 2.673940 3.952809 4.980748 5.020159 4.085447 32 C 3.355189 4.615427 5.597513 5.564119 4.569095 33 O 3.640475 4.730705 5.887908 6.121321 5.317046 34 O 4.121017 5.324370 6.094492 5.847511 4.776321 35 C 5.066131 6.110716 6.905543 6.779180 5.852297 36 H 4.779652 5.639430 6.446626 6.481380 5.744905 37 H 5.781498 6.796175 7.432836 7.150569 6.193450 38 H 5.736777 6.820103 7.736285 7.689446 6.743069 39 C 4.798917 6.047908 6.786744 6.449349 5.295884 40 O 4.777625 5.911425 6.444765 5.971092 4.853929 41 O 5.663832 6.864455 7.740856 7.565090 6.493037 42 C 6.437961 7.502042 8.306932 8.152207 7.183119 43 H 7.206351 8.249517 9.145984 9.090683 8.152544 44 H 7.052938 8.129574 8.806034 8.497202 7.473693 45 H 5.958288 6.887779 7.659054 7.587279 6.752481 46 H 4.971260 6.316628 7.262904 7.067595 5.893422 26 27 28 29 30 26 H 0.000000 27 H 2.382333 0.000000 28 H 4.231716 2.475003 0.000000 29 H 4.910427 4.265173 2.474907 0.000000 30 H 4.315223 4.906255 4.232055 2.387136 0.000000 31 H 4.682747 6.051268 5.986075 4.392039 2.094130 32 C 5.067729 6.561097 6.604185 5.052560 2.799471 33 O 5.971945 7.169616 6.799633 4.904306 2.804814 34 O 5.060624 6.728003 7.104261 5.883867 3.829501 35 C 6.175954 7.634760 7.827657 6.526916 4.693597 36 H 6.205002 7.342643 7.278688 5.945550 4.412622 37 H 6.353796 7.899869 8.348066 7.303975 5.561198 38 H 7.097177 8.593301 8.659658 7.135890 5.189605 39 C 5.440088 7.290485 7.818026 6.640275 4.524760 40 O 4.876350 6.700134 7.445812 6.606264 4.753184 41 O 6.730563 8.452229 8.728830 7.292392 5.185928 42 C 7.401888 8.977738 9.225417 7.889642 6.029942 43 H 8.428594 9.953798 10.039769 8.529648 6.675538 44 H 7.537765 9.235133 9.738796 8.619429 6.771457 45 H 7.052844 8.398781 8.511869 7.231504 5.608167 46 H 6.154941 8.013516 8.315059 6.783066 4.405847 31 32 33 34 35 31 H 0.000000 32 C 2.116481 0.000000 33 O 2.516287 1.210512 0.000000 34 O 3.290710 1.356377 2.265338 0.000000 35 C 4.464229 2.353720 2.664227 1.420105 0.000000 36 H 4.674608 2.663845 2.665520 2.083780 1.105413 37 H 5.310654 3.261017 3.742015 2.037944 1.103499 38 H 4.717896 2.668911 2.682897 2.083713 1.105474 39 C 2.535241 3.839133 4.531337 4.540286 5.844042 40 O 3.070166 4.558450 5.342670 5.180390 6.564576 41 O 3.162144 4.487643 4.901126 5.332570 6.492598 42 C 4.184333 5.789243 6.149520 6.684898 7.877728 43 H 4.853002 6.353742 6.553513 7.298553 8.384918 44 H 4.899638 6.415376 6.924678 7.159145 8.402879 45 H 4.018492 5.891889 6.202532 6.893580 8.124438 46 H 2.470284 2.540965 3.091482 3.163359 4.193032 36 37 38 39 40 36 H 0.000000 37 H 1.800488 0.000000 38 H 1.813991 1.799602 0.000000 39 C 6.435961 6.437807 5.953379 0.000000 40 O 7.096944 7.083384 6.830324 1.209071 0.000000 41 O 7.087580 7.178287 6.387494 1.359339 2.267650 42 C 8.426942 8.569431 7.792448 2.356290 2.667775 43 H 8.934373 9.123014 8.166573 3.264516 3.745755 44 H 9.029459 8.988550 8.363093 2.671994 2.683295 45 H 8.551477 8.867803 8.134448 2.663041 2.670549 46 H 4.902397 4.864476 4.035456 2.156928 3.286195 41 42 43 44 45 41 O 0.000000 42 C 1.420609 0.000000 43 H 2.039143 1.103597 0.000000 44 H 2.083914 1.105421 1.800261 0.000000 45 H 2.083519 1.105467 1.800262 1.813993 0.000000 46 H 2.387252 3.807412 4.270507 4.333381 4.302735 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.701020 0.518115 0.518859 2 6 0 -0.771160 0.069252 0.732857 3 6 0 -1.545439 -0.126520 -0.567742 4 6 0 -0.781381 -0.510755 -1.625004 5 1 0 -1.253653 -0.790734 -2.570701 6 6 0 0.601019 -0.654768 -1.601773 7 6 0 1.416208 -0.251814 -0.590307 8 6 0 2.820044 -0.425213 -0.579379 9 6 0 3.503370 -1.171160 -1.530354 10 6 0 4.864494 -1.330009 -1.510876 11 6 0 5.620425 -0.744559 -0.526408 12 6 0 4.982799 -0.002857 0.433477 13 6 0 3.619264 0.146984 0.401246 14 1 0 3.199505 0.766137 1.197972 15 1 0 5.566993 0.475252 1.228832 16 1 0 6.709363 -0.869211 -0.506857 17 1 0 5.354797 -1.933604 -2.283956 18 1 0 2.986906 -1.690086 -2.342480 19 1 0 1.026331 -1.098653 -2.506172 20 6 0 -2.952895 0.002795 -0.604097 21 6 0 -3.691979 0.229483 0.549325 22 6 0 -5.057815 0.358729 0.544726 23 6 0 -5.757380 0.266959 -0.630145 24 6 0 -5.061791 0.042018 -1.791639 25 6 0 -3.697557 -0.085795 -1.772386 26 1 0 -3.230428 -0.244825 -2.748166 27 1 0 -5.603117 -0.030758 -2.742509 28 1 0 -6.848742 0.369901 -0.641669 29 1 0 -5.593972 0.531312 1.485456 30 1 0 -3.218680 0.298556 1.532693 31 1 0 -1.219136 0.885734 1.326716 32 6 0 -0.840394 -1.175457 1.622594 33 8 0 -1.179492 -1.164810 2.784592 34 8 0 -0.460409 -2.294984 0.957742 35 6 0 -0.463576 -3.497022 1.713913 36 1 0 -1.480526 -3.719422 2.085783 37 1 0 -0.139884 -4.306011 1.036808 38 1 0 0.246070 -3.426365 2.558593 39 6 0 0.748520 2.014312 0.194424 40 8 0 0.277154 2.523502 -0.795724 41 8 0 1.358223 2.712566 1.188660 42 6 0 1.415781 4.120997 1.012193 43 1 0 1.924455 4.538539 1.898103 44 1 0 1.996670 4.375240 0.106718 45 1 0 0.397080 4.545046 0.945198 46 1 0 1.186700 0.351461 1.496446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3416493 0.1326016 0.1210808 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2290.6532286797 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 3.56D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004184 0.000345 -0.001334 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 11 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.25366334 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0087 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 -0.010059479 0.010958377 -0.004569584 2 6 0.000215119 -0.015765335 0.003501377 3 6 -0.003879480 0.018441028 -0.038743547 4 6 0.014995188 -0.012009601 0.036040805 5 1 -0.004365055 -0.003847605 0.000427441 6 6 0.003045825 0.018350285 -0.035743528 7 6 0.009143988 -0.015659758 0.037685881 8 6 -0.006098142 0.004779890 -0.017743877 9 6 0.029514766 0.017028846 0.009892362 10 6 0.017201173 0.017294852 -0.008813725 11 6 -0.006076185 0.011605256 -0.028156185 12 6 -0.020175851 -0.006121894 -0.015597237 13 6 -0.026843554 -0.022025284 0.004531622 14 1 0.006096729 0.002215234 0.002759883 15 1 0.004423116 0.000802159 0.004393174 16 1 0.000951126 -0.002229945 0.005398404 17 1 -0.002955800 -0.004266111 0.003473922 18 1 -0.005021244 -0.004977236 0.002421681 19 1 -0.005790207 -0.000211846 -0.000709295 20 6 -0.001298842 -0.007320491 0.018072494 21 6 -0.034683329 -0.001508308 -0.004809249 22 6 -0.019339848 -0.008585077 0.015934434 23 6 0.003237518 -0.011875791 0.028373622 24 6 0.024609204 -0.001033913 0.008977654 25 6 0.033006988 0.007045971 -0.010138100 26 1 -0.007037438 0.000047857 -0.002401504 27 1 -0.005087967 0.000988459 -0.003500275 28 1 -0.000784428 0.002135527 -0.005480074 29 1 0.003826035 0.002222136 -0.004471383 30 1 0.006117340 0.002087907 -0.002646100 31 1 0.001799273 0.008295692 0.002517555 32 6 0.003399372 0.004856346 -0.000854149 33 8 -0.002026494 0.000421501 0.000215595 34 8 0.001145818 -0.010641141 -0.002246911 35 6 -0.007161630 0.013692738 0.005160027 36 1 -0.001142107 0.000363749 -0.007830252 37 1 -0.002362420 -0.008124024 -0.000012878 38 1 0.004735403 -0.001401966 0.006063015 39 6 -0.003289797 -0.002829284 0.001862392 40 8 -0.002063853 -0.001038543 -0.002714286 41 8 -0.000683279 0.009546681 0.004296002 42 6 0.000581550 -0.015614909 -0.006772911 43 1 0.005686708 0.004688523 0.004113059 44 1 -0.003920834 -0.001144172 0.006842886 45 1 0.001196493 0.004452961 -0.006551624 46 1 0.007218527 -0.004089739 -0.002448615 ------------------------------------------------------------------- Cartesian Forces: Max 0.038743547 RMS 0.011946602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040927777 RMS 0.007672919 Search for a local minimum. Step number 2 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.96D-02 DEPred=-6.29D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1235D-01 Trust test= 9.48D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00388 0.00526 0.00811 0.00832 Eigenvalues --- 0.01230 0.01525 0.01525 0.01695 0.01843 Eigenvalues --- 0.02169 0.02178 0.02609 0.02616 0.02617 Eigenvalues --- 0.02691 0.02694 0.02745 0.02745 0.02775 Eigenvalues --- 0.02776 0.02785 0.02786 0.02787 0.02798 Eigenvalues --- 0.02831 0.02832 0.02867 0.02869 0.02874 Eigenvalues --- 0.02875 0.02887 0.02887 0.02902 0.02902 Eigenvalues --- 0.04031 0.04856 0.05246 0.05837 0.06209 Eigenvalues --- 0.06250 0.10214 0.10223 0.10645 0.10649 Eigenvalues --- 0.13457 0.15869 0.15965 0.15988 0.15997 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16194 Eigenvalues --- 0.18102 0.21984 0.22000 0.22000 0.22001 Eigenvalues --- 0.22036 0.22518 0.23268 0.23451 0.24910 Eigenvalues --- 0.24935 0.24952 0.24995 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25080 0.27316 Eigenvalues --- 0.29394 0.29554 0.29604 0.29756 0.31868 Eigenvalues --- 0.31940 0.31950 0.31965 0.32034 0.32056 Eigenvalues --- 0.32060 0.32100 0.33099 0.33187 0.33192 Eigenvalues --- 0.33198 0.33252 0.33272 0.33657 0.33674 Eigenvalues --- 0.33680 0.33684 0.33698 0.33772 0.43446 Eigenvalues --- 0.43595 0.49673 0.49698 0.50109 0.50126 Eigenvalues --- 0.51599 0.52144 0.52199 0.52678 0.52855 Eigenvalues --- 0.53370 0.54796 0.55095 0.55100 0.56340 Eigenvalues --- 0.56494 0.56562 0.57359 0.57363 0.63993 Eigenvalues --- 0.99624 0.99668 RFO step: Lambda=-9.94719373D-03 EMin= 3.64932220D-03 Quartic linear search produced a step of 0.84723. Iteration 1 RMS(Cart)= 0.12516341 RMS(Int)= 0.00215625 Iteration 2 RMS(Cart)= 0.00505588 RMS(Int)= 0.00027618 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00027616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93643 0.00720 0.02027 0.00040 0.02020 2.95664 R2 2.88735 0.00297 0.01082 -0.00456 0.00633 2.89368 R3 2.89450 0.00094 0.00222 0.00187 0.00409 2.89859 R4 2.08670 -0.00718 -0.01678 -0.01154 -0.02832 2.05838 R5 2.88417 0.00262 0.01019 -0.00482 0.00531 2.88948 R6 2.08727 -0.00723 -0.01701 -0.01149 -0.02850 2.05877 R7 2.89426 0.00145 0.00476 0.00057 0.00533 2.89959 R8 2.56977 0.00239 0.01773 -0.01733 0.00052 2.57028 R9 2.67179 0.04093 0.08595 0.00278 0.08873 2.76052 R10 2.06644 -0.00441 -0.01052 -0.00572 -0.01624 2.05020 R11 2.62686 0.03942 0.07240 0.01663 0.08921 2.71608 R12 2.57028 0.00263 0.01791 -0.01731 0.00081 2.57109 R13 2.06652 -0.00431 -0.01036 -0.00547 -0.01583 2.05068 R14 2.67310 0.04081 0.08616 0.00230 0.08847 2.76157 R15 2.62375 0.02517 0.05815 -0.00925 0.04892 2.67267 R16 2.62379 0.02500 0.05875 -0.01069 0.04810 2.67189 R17 2.58987 0.02065 0.04365 -0.00316 0.04048 2.63035 R18 2.06626 -0.00456 -0.01028 -0.00695 -0.01722 2.04904 R19 2.59338 0.02676 0.05408 -0.00131 0.05273 2.64611 R20 2.07214 -0.00603 -0.01267 -0.01115 -0.02382 2.04832 R21 2.58973 0.02526 0.05109 -0.00114 0.04991 2.63964 R22 2.07156 -0.00592 -0.01197 -0.01162 -0.02360 2.04796 R23 2.59293 0.02266 0.04704 -0.00194 0.04512 2.63806 R24 2.07221 -0.00609 -0.01272 -0.01140 -0.02412 2.04810 R25 2.06519 -0.00479 -0.01006 -0.00847 -0.01853 2.04666 R26 2.62394 0.02504 0.05881 -0.01066 0.04819 2.67213 R27 2.62343 0.02504 0.05785 -0.00919 0.04868 2.67212 R28 2.59260 0.02267 0.04696 -0.00179 0.04519 2.63779 R29 2.06646 -0.00494 -0.01047 -0.00864 -0.01911 2.04735 R30 2.58978 0.02529 0.05114 -0.00113 0.04998 2.63976 R31 2.07201 -0.00610 -0.01272 -0.01140 -0.02412 2.04789 R32 2.59348 0.02676 0.05412 -0.00134 0.05274 2.64622 R33 2.07164 -0.00593 -0.01204 -0.01159 -0.02364 2.04801 R34 2.58957 0.02074 0.04370 -0.00300 0.04069 2.63026 R35 2.07223 -0.00606 -0.01272 -0.01122 -0.02394 2.04829 R36 2.06633 -0.00462 -0.01042 -0.00702 -0.01744 2.04889 R37 2.28754 0.00188 -0.00037 0.00401 0.00364 2.29118 R38 2.56318 -0.00770 -0.01097 -0.00911 -0.02008 2.54310 R39 2.68361 0.00774 0.01201 0.01244 0.02444 2.70805 R40 2.08893 -0.00745 -0.01727 -0.01237 -0.02964 2.05929 R41 2.08531 -0.00788 -0.01866 -0.01233 -0.03098 2.05433 R42 2.08904 -0.00731 -0.01690 -0.01220 -0.02910 2.05994 R43 2.28481 -0.00161 -0.00251 0.00088 -0.00163 2.28318 R44 2.56878 -0.00392 -0.00731 -0.00191 -0.00921 2.55957 R45 2.68456 0.00828 0.01285 0.01330 0.02614 2.71071 R46 2.08550 -0.00787 -0.01862 -0.01231 -0.03093 2.05456 R47 2.08894 -0.00747 -0.01735 -0.01238 -0.02973 2.05921 R48 2.08903 -0.00752 -0.01744 -0.01250 -0.02994 2.05909 A1 1.98000 0.00224 0.01042 0.00120 0.01045 1.99045 A2 1.91848 -0.00198 -0.00579 -0.00383 -0.00973 1.90875 A3 1.82470 0.00179 0.00613 0.03181 0.03810 1.86280 A4 1.90070 0.00106 0.00313 0.01131 0.01526 1.91596 A5 1.93986 -0.00095 -0.00429 0.00310 -0.00194 1.93792 A6 1.89790 -0.00240 -0.01047 -0.04601 -0.05646 1.84145 A7 1.98267 0.00175 0.00784 0.00097 0.00752 1.99020 A8 1.81807 0.00227 0.00823 0.03389 0.04223 1.86030 A9 1.93648 -0.00225 -0.00604 -0.00470 -0.01079 1.92569 A10 1.92542 -0.00076 -0.00378 0.00555 0.00106 1.92648 A11 1.94751 0.00150 0.00524 0.01066 0.01679 1.96431 A12 1.84427 -0.00283 -0.01290 -0.04873 -0.06155 1.78272 A13 1.99735 0.00472 -0.00067 0.04157 0.04043 2.03778 A14 2.11204 -0.00551 -0.01227 -0.02053 -0.03268 2.07936 A15 2.17144 0.00080 0.01305 -0.01991 -0.00666 2.16478 A16 2.09678 -0.00045 -0.01015 -0.00314 -0.01322 2.08356 A17 2.18345 -0.00587 -0.00540 -0.01683 -0.02247 2.16098 A18 2.00141 0.00633 0.01562 0.02063 0.03636 2.03777 A19 2.18679 -0.00571 -0.00522 -0.01690 -0.02233 2.16446 A20 1.99875 0.00651 0.01629 0.02204 0.03834 2.03709 A21 2.09691 -0.00079 -0.01102 -0.00444 -0.01545 2.08146 A22 1.99170 0.00414 -0.00260 0.03903 0.03628 2.02798 A23 2.11847 -0.00476 -0.01056 -0.01773 -0.02825 2.09021 A24 2.17030 0.00061 0.01318 -0.02082 -0.00753 2.16277 A25 2.15196 -0.00513 -0.00464 -0.02819 -0.03287 2.11909 A26 2.12492 -0.00031 -0.00018 -0.00190 -0.00212 2.12281 A27 2.00630 0.00543 0.00482 0.03009 0.03499 2.04129 A28 2.14281 -0.00326 -0.00504 -0.01707 -0.02210 2.12072 A29 2.13086 -0.00448 -0.01322 -0.02726 -0.04048 2.09038 A30 2.00938 0.00774 0.01825 0.04432 0.06256 2.07194 A31 2.10344 0.00038 0.00235 -0.00055 0.00176 2.10519 A32 2.09193 -0.00186 -0.00658 -0.00732 -0.01387 2.07806 A33 2.08781 0.00147 0.00423 0.00786 0.01212 2.09992 A34 2.06810 0.00084 0.00156 0.00544 0.00693 2.07502 A35 2.10767 -0.00052 -0.00086 -0.00368 -0.00450 2.10317 A36 2.10742 -0.00032 -0.00070 -0.00176 -0.00242 2.10499 A37 2.10020 0.00047 0.00134 0.00303 0.00435 2.10455 A38 2.08993 0.00136 0.00407 0.00658 0.01065 2.10058 A39 2.09305 -0.00183 -0.00541 -0.00960 -0.01500 2.07805 A40 2.14552 -0.00387 -0.00503 -0.02093 -0.02593 2.11959 A41 2.12620 -0.00338 -0.01223 -0.01868 -0.03094 2.09526 A42 2.01135 0.00725 0.01724 0.03948 0.05668 2.06802 A43 2.12168 -0.00039 0.00005 -0.00288 -0.00286 2.11882 A44 2.15289 -0.00498 -0.00478 -0.02687 -0.03169 2.12120 A45 2.00861 0.00537 0.00473 0.02975 0.03455 2.04316 A46 2.14421 -0.00379 -0.00484 -0.02071 -0.02552 2.11869 A47 2.12578 -0.00320 -0.01163 -0.01770 -0.02937 2.09641 A48 2.01303 0.00698 0.01645 0.03826 0.05466 2.06769 A49 2.09990 0.00039 0.00104 0.00293 0.00395 2.10385 A50 2.09297 -0.00180 -0.00529 -0.00961 -0.01489 2.07808 A51 2.09031 0.00141 0.00425 0.00669 0.01094 2.10125 A52 2.06893 0.00091 0.00184 0.00553 0.00730 2.07624 A53 2.10703 -0.00036 -0.00086 -0.00182 -0.00265 2.10438 A54 2.10722 -0.00055 -0.00098 -0.00371 -0.00466 2.10256 A55 2.10363 0.00029 0.00208 -0.00078 0.00124 2.10487 A56 2.08810 0.00145 0.00418 0.00757 0.01178 2.09988 A57 2.09144 -0.00174 -0.00626 -0.00679 -0.01303 2.07841 A58 2.14109 -0.00317 -0.00484 -0.01672 -0.02155 2.11954 A59 2.13071 -0.00443 -0.01306 -0.02688 -0.03994 2.09077 A60 2.01123 0.00759 0.01789 0.04356 0.06144 2.07266 A61 2.16900 -0.00107 0.00089 -0.00922 -0.00842 2.16059 A62 1.95343 0.00341 0.01055 0.00548 0.01594 1.96938 A63 2.16067 -0.00234 -0.01145 0.00350 -0.00804 2.15264 A64 2.02307 -0.00196 -0.00541 -0.00435 -0.00976 2.01331 A65 1.92995 0.00145 0.00738 -0.00015 0.00728 1.93723 A66 1.86832 -0.00430 -0.01305 -0.01857 -0.03153 1.83680 A67 1.92978 0.00163 0.00806 0.00063 0.00875 1.93853 A68 1.90581 0.00211 0.00411 0.01758 0.02178 1.92759 A69 1.92450 -0.00298 -0.01075 -0.01673 -0.02746 1.89704 A70 1.90435 0.00213 0.00419 0.01795 0.02224 1.92658 A71 2.18065 0.00419 0.01158 0.00991 0.02079 2.20144 A72 1.93987 -0.00159 -0.00171 -0.00759 -0.00998 1.92989 A73 2.16218 -0.00258 -0.00971 -0.00048 -0.01085 2.15133 A74 2.02260 -0.00232 -0.00578 -0.00622 -0.01200 2.01059 A75 1.86927 -0.00420 -0.01273 -0.01790 -0.03054 1.83873 A76 1.92951 0.00145 0.00748 -0.00038 0.00715 1.93666 A77 1.92890 0.00139 0.00714 -0.00036 0.00684 1.93573 A78 1.90532 0.00218 0.00436 0.01819 0.02264 1.92796 A79 1.90526 0.00219 0.00446 0.01816 0.02271 1.92797 A80 1.92451 -0.00297 -0.01077 -0.01699 -0.02773 1.89677 D1 -0.76741 0.00079 0.00078 0.08550 0.08600 -0.68142 D2 -2.86307 -0.00071 -0.00408 0.05615 0.05150 -2.81157 D3 1.44332 0.00237 0.00915 0.09682 0.10585 1.54916 D4 1.36522 0.00227 0.00786 0.09817 0.10593 1.47115 D5 -0.73044 0.00077 0.00300 0.06882 0.07144 -0.65900 D6 -2.70724 0.00385 0.01624 0.10949 0.12578 -2.58146 D7 -2.88363 -0.00049 -0.00377 0.05986 0.05560 -2.82803 D8 1.30390 -0.00199 -0.00863 0.03051 0.02111 1.32500 D9 -0.67290 0.00108 0.00461 0.07118 0.07545 -0.59745 D10 0.55071 -0.00091 -0.00423 -0.04338 -0.04809 0.50262 D11 -2.66673 -0.00096 -0.00336 -0.03744 -0.04101 -2.70774 D12 -1.59176 -0.00067 -0.00615 -0.04761 -0.05427 -1.64603 D13 1.47398 -0.00072 -0.00528 -0.04166 -0.04719 1.42679 D14 2.60097 0.00219 0.00747 0.00011 0.00681 2.60779 D15 -0.61647 0.00215 0.00834 0.00606 0.01389 -0.60258 D16 -1.12821 -0.00160 -0.00837 -0.06374 -0.07165 -1.19986 D17 1.98099 -0.00073 -0.00361 -0.00230 -0.00509 1.97590 D18 1.05082 0.00061 0.00299 -0.05710 -0.05463 0.99618 D19 -2.12317 0.00148 0.00775 0.00434 0.01193 -2.11124 D20 -3.11608 -0.00136 -0.00674 -0.07438 -0.08159 3.08551 D21 -0.00689 -0.00049 -0.00198 -0.01294 -0.01503 -0.02192 D22 0.52141 -0.00149 -0.00644 -0.06328 -0.07029 0.45112 D23 -2.69074 -0.00128 -0.00426 -0.04703 -0.05157 -2.74231 D24 2.55515 0.00197 0.00630 -0.01620 -0.01071 2.54444 D25 -0.65700 0.00218 0.00848 0.00005 0.00801 -0.64900 D26 -1.68352 -0.00110 -0.00887 -0.06655 -0.07598 -1.75950 D27 1.38751 -0.00089 -0.00669 -0.05030 -0.05727 1.33025 D28 1.82447 -0.00081 -0.00476 -0.01965 -0.02371 1.80076 D29 -1.30447 -0.00050 -0.00316 0.00177 -0.00069 -1.30516 D30 -2.22872 0.00092 0.00503 -0.01368 -0.00897 -2.23768 D31 0.92552 0.00123 0.00663 0.00775 0.01406 0.93958 D32 -0.13571 -0.00093 -0.00463 -0.03120 -0.03621 -0.17192 D33 3.01853 -0.00062 -0.00303 -0.00978 -0.01319 3.00535 D34 3.01654 0.00114 0.00486 0.04471 0.04969 3.06623 D35 -0.06208 0.00075 0.00275 0.03042 0.03320 -0.02888 D36 -0.05174 0.00121 0.00382 0.02773 0.03102 -0.02072 D37 -3.13036 0.00081 0.00171 0.01344 0.01453 -3.11583 D38 -0.07057 -0.00150 -0.00673 -0.05523 -0.06186 -0.13243 D39 3.07222 -0.00147 -0.00674 -0.05351 -0.06022 3.01200 D40 2.99314 -0.00114 -0.00505 -0.03475 -0.03984 2.95330 D41 -0.14726 -0.00111 -0.00507 -0.03303 -0.03820 -0.18546 D42 -0.17654 -0.00020 0.00015 -0.00332 -0.00267 -0.17922 D43 3.00651 -0.00042 -0.00099 -0.02275 -0.02375 2.98276 D44 3.02497 -0.00039 -0.00105 -0.01624 -0.01724 3.00773 D45 -0.07516 -0.00061 -0.00219 -0.03567 -0.03832 -0.11348 D46 -0.09448 0.00045 0.00157 0.00940 0.01101 -0.08347 D47 3.12555 0.00076 0.00188 0.00298 0.00452 3.13007 D48 3.00349 0.00083 0.00340 0.03040 0.03377 3.03725 D49 -0.05967 0.00114 0.00371 0.02398 0.02727 -0.03239 D50 3.08541 -0.00118 -0.00549 -0.04267 -0.04826 3.03715 D51 -0.05399 -0.00122 -0.00564 -0.04373 -0.04942 -0.10341 D52 -0.14005 -0.00111 -0.00538 -0.03343 -0.03876 -0.17881 D53 3.00373 -0.00115 -0.00552 -0.03449 -0.03992 2.96381 D54 3.13937 -0.00003 -0.00025 -0.00037 -0.00055 3.13882 D55 -0.02091 -0.00002 -0.00048 -0.00048 -0.00089 -0.02180 D56 -0.00427 0.00000 -0.00012 0.00059 0.00051 -0.00376 D57 3.11863 0.00001 -0.00035 0.00049 0.00018 3.11880 D58 -3.13896 0.00007 0.00051 0.00135 0.00183 -3.13714 D59 -0.01453 -0.00019 -0.00074 -0.00773 -0.00825 -0.02278 D60 0.00464 0.00005 0.00039 0.00044 0.00080 0.00544 D61 3.12907 -0.00021 -0.00087 -0.00865 -0.00927 3.11980 D62 0.00102 -0.00001 0.00005 0.00021 0.00023 0.00125 D63 3.13691 -0.00001 -0.00003 0.00032 0.00025 3.13716 D64 -3.12308 0.00010 0.00055 0.00097 0.00157 -3.12151 D65 0.01281 0.00009 0.00046 0.00108 0.00159 0.01440 D66 0.00215 -0.00006 -0.00024 -0.00214 -0.00239 -0.00024 D67 3.14132 -0.00004 -0.00022 -0.00138 -0.00156 3.13976 D68 -3.13375 -0.00004 -0.00012 -0.00219 -0.00232 -3.13608 D69 0.00541 -0.00003 -0.00010 -0.00143 -0.00149 0.00392 D70 -0.00180 0.00011 0.00050 0.00314 0.00371 0.00191 D71 -3.14002 0.00007 0.00021 0.00174 0.00204 -3.13798 D72 -3.14096 0.00009 0.00048 0.00238 0.00288 -3.13808 D73 0.00400 0.00005 0.00019 0.00098 0.00122 0.00521 D74 -0.00176 -0.00010 -0.00059 -0.00229 -0.00290 -0.00465 D75 -3.12723 0.00023 0.00082 0.00672 0.00781 -3.11942 D76 3.13646 -0.00005 -0.00028 -0.00086 -0.00121 3.13526 D77 0.01099 0.00029 0.00113 0.00816 0.00950 0.02049 D78 -3.14125 0.00021 0.00095 0.00625 0.00718 -3.13407 D79 -0.02012 -0.00005 -0.00024 -0.00295 -0.00294 -0.02306 D80 -0.00076 0.00017 0.00096 0.00463 0.00557 0.00481 D81 3.12037 -0.00008 -0.00024 -0.00457 -0.00455 3.11582 D82 -3.14135 -0.00011 -0.00052 -0.00393 -0.00440 3.13744 D83 -0.02009 -0.00015 -0.00093 -0.00553 -0.00637 -0.02646 D84 0.00137 -0.00008 -0.00053 -0.00230 -0.00281 -0.00144 D85 3.12262 -0.00011 -0.00094 -0.00390 -0.00478 3.11784 D86 -0.00086 -0.00016 -0.00084 -0.00431 -0.00512 -0.00598 D87 3.13540 -0.00006 -0.00031 -0.00128 -0.00164 3.13376 D88 -3.12321 0.00018 0.00054 0.00490 0.00573 -3.11748 D89 0.01305 0.00028 0.00107 0.00793 0.00922 0.02226 D90 0.00190 0.00005 0.00023 0.00134 0.00166 0.00356 D91 -3.14083 0.00015 0.00073 0.00419 0.00496 -3.13588 D92 -3.13437 -0.00004 -0.00026 -0.00164 -0.00179 -3.13616 D93 0.00609 0.00006 0.00023 0.00121 0.00150 0.00759 D94 -0.00131 0.00004 0.00018 0.00093 0.00110 -0.00022 D95 -3.13755 0.00008 0.00039 0.00160 0.00197 -3.13558 D96 3.14142 -0.00006 -0.00032 -0.00193 -0.00220 3.13922 D97 0.00518 -0.00002 -0.00010 -0.00126 -0.00132 0.00386 D98 -0.00036 -0.00002 -0.00001 -0.00037 -0.00044 -0.00080 D99 -3.12291 0.00013 0.00068 0.00185 0.00259 -3.12031 D100 3.13587 -0.00005 -0.00019 -0.00099 -0.00123 3.13464 D101 0.01333 0.00010 0.00050 0.00122 0.00180 0.01513 D102 3.11745 0.00017 0.00055 0.00247 0.00302 3.12048 D103 -0.01157 0.00047 0.00205 0.02388 0.02593 0.01437 D104 1.06204 -0.00079 -0.00141 -0.00858 -0.00994 1.05210 D105 3.13628 -0.00001 -0.00008 0.00142 0.00135 3.13763 D106 -1.07452 0.00089 0.00174 0.01230 0.01397 -1.06054 D107 -3.10479 -0.00108 -0.00513 -0.05412 -0.05866 3.11974 D108 0.00482 -0.00008 0.00013 0.00678 0.00633 0.01115 D109 3.13123 -0.00000 -0.00003 0.00010 0.00007 3.13130 D110 -1.07798 0.00092 0.00187 0.01111 0.01292 -1.06506 D111 1.05767 -0.00091 -0.00186 -0.01090 -0.01271 1.04496 Item Value Threshold Converged? Maximum Force 0.040928 0.000450 NO RMS Force 0.007673 0.000300 NO Maximum Displacement 0.474065 0.001800 NO RMS Displacement 0.125580 0.001200 NO Predicted change in Energy=-1.578791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075943 0.040592 -0.007372 2 6 0 0.104721 -0.011750 1.556071 3 6 0 1.511451 0.021424 2.154394 4 6 0 2.480967 0.614117 1.406919 5 1 0 3.478315 0.724379 1.819458 6 6 0 2.257297 1.165616 0.098633 7 6 0 1.116074 0.983159 -0.619318 8 6 0 0.885387 1.556371 -1.943623 9 6 0 1.758517 2.525842 -2.489571 10 6 0 1.542462 3.070698 -3.752067 11 6 0 0.443698 2.671258 -4.522711 12 6 0 -0.433071 1.715768 -4.003600 13 6 0 -0.219298 1.169540 -2.736814 14 1 0 -0.908513 0.415952 -2.376155 15 1 0 -1.289238 1.386961 -4.581092 16 1 0 0.276333 3.097956 -5.504751 17 1 0 2.234600 3.814265 -4.130146 18 1 0 2.608445 2.871254 -1.911617 19 1 0 3.068010 1.744324 -0.332001 20 6 0 1.726199 -0.512950 3.496884 21 6 0 0.642630 -0.912370 4.312864 22 6 0 0.847474 -1.414675 5.599000 23 6 0 2.139825 -1.542864 6.113517 24 6 0 3.226900 -1.155456 5.320371 25 6 0 3.024852 -0.650606 4.039114 26 1 0 3.888968 -0.378550 3.443430 27 1 0 4.239333 -1.250694 5.695563 28 1 0 2.299743 -1.937737 7.110028 29 1 0 -0.010841 -1.702695 6.194595 30 1 0 -0.374753 -0.805947 3.955954 31 1 0 -0.409421 -0.927411 1.846120 32 6 0 -0.809857 1.071636 2.142758 33 8 0 -1.908148 0.848936 2.605543 34 8 0 -0.282664 2.306384 2.050490 35 6 0 -1.105063 3.364293 2.558518 36 1 0 -1.317407 3.219551 3.617510 37 1 0 -0.527424 4.272817 2.407810 38 1 0 -2.049625 3.420738 2.017337 39 6 0 0.265242 -1.374874 -0.567175 40 8 0 1.276079 -2.034221 -0.510281 41 8 0 -0.861633 -1.794961 -1.190271 42 6 0 -0.784007 -3.101431 -1.777417 43 1 0 -1.762564 -3.278002 -2.217093 44 1 0 -0.009784 -3.139263 -2.543295 45 1 0 -0.564333 -3.854992 -1.021663 46 1 0 -0.933465 0.334045 -0.292760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564584 0.000000 3 C 2.595050 1.529046 0.000000 4 C 2.848384 2.461809 1.360134 0.000000 5 H 3.921863 3.463004 2.115391 1.084919 0.000000 6 C 2.456669 2.853752 2.468119 1.437286 2.155647 7 C 1.531268 2.597113 2.962218 2.470782 3.405111 8 C 2.588794 3.913605 4.420606 3.828818 4.645026 9 C 3.894719 5.053874 5.282003 4.399916 4.977018 10 C 5.035371 6.304357 6.647203 5.790572 6.347806 11 C 5.238696 6.653197 7.262606 6.598697 7.295365 12 C 4.362929 5.846664 6.676291 6.243314 7.084476 13 C 2.968424 4.464224 5.313903 4.976992 5.884736 14 H 2.592524 4.083133 5.151480 5.083256 6.078039 15 H 4.959369 6.447037 7.421275 7.118147 8.008472 16 H 6.293553 7.717184 8.345841 7.668184 8.338501 17 H 5.991467 7.176897 7.375908 6.400057 6.818505 18 H 4.248807 5.158024 5.085014 4.015420 4.391659 19 H 3.458404 3.928065 3.401972 2.155418 2.416074 20 C 3.912744 2.578206 1.460806 2.491568 2.722986 21 C 4.460237 2.949639 2.507153 3.762202 4.115474 22 C 5.843327 4.343404 3.790588 4.935367 5.077580 23 C 6.650732 5.220754 4.303082 5.188547 5.036953 24 C 6.304278 5.022552 3.788301 4.359234 3.981631 25 C 5.054490 3.885976 2.508820 2.970486 2.650110 26 H 5.159736 4.244666 2.733895 2.667439 2.005585 27 H 7.178072 5.980418 4.647527 4.996183 4.416362 28 H 7.714691 6.274869 5.386839 6.250621 6.038711 29 H 6.442902 4.938477 4.648999 5.873549 6.099732 30 H 4.077709 2.572951 2.736408 4.082805 4.663973 31 H 2.146635 1.089452 2.164503 3.305080 4.224170 32 C 2.543767 1.534398 2.547852 3.402985 4.314340 33 O 3.378958 2.427717 3.547107 4.555894 5.444945 34 O 3.081754 2.401720 2.907006 3.303877 4.086695 35 C 4.361829 3.723727 4.264298 4.663610 5.340666 36 H 5.018662 4.088188 4.513443 5.109075 5.697177 37 H 4.910080 4.413908 4.721819 4.841310 5.383634 38 H 4.476927 4.078719 4.924976 5.364327 6.153668 39 C 1.533870 2.528250 3.302971 3.572474 4.519592 40 O 2.449101 3.119661 3.373658 3.484409 4.229350 41 O 2.376459 3.414100 4.485261 4.870527 5.851555 42 C 3.707409 4.631210 5.520914 5.882631 6.763263 43 H 4.390449 5.328407 6.380853 6.803647 7.731728 44 H 4.068136 5.157446 5.862796 5.991318 6.791773 45 H 4.076067 4.675774 5.424281 5.928305 6.736885 46 H 1.089250 2.148390 3.473314 3.824356 4.906896 6 7 8 9 10 6 C 0.000000 7 C 1.360564 0.000000 8 C 2.491112 1.461360 0.000000 9 C 2.966109 2.508077 1.414316 0.000000 10 C 4.355252 3.788634 2.448551 1.391921 0.000000 11 C 5.187767 4.305606 2.844250 2.425604 1.400260 12 C 4.936504 3.793406 2.450968 2.784163 2.408700 13 C 3.764744 2.510327 1.413902 2.410900 2.783692 14 H 4.087655 2.739918 2.169267 3.402580 3.866276 15 H 5.875946 4.652337 3.422563 3.867858 3.397173 16 H 6.249486 5.389340 3.927984 3.408151 2.162343 17 H 4.989833 4.646738 3.420430 2.139667 1.083923 18 H 2.659626 2.731686 2.167687 1.084305 2.136201 19 H 1.085175 2.114706 2.719650 2.642093 3.972836 20 C 3.827239 4.421958 5.881171 6.713639 8.088485 21 C 4.968392 5.305054 6.730323 7.703222 9.039781 22 C 6.236949 6.670025 8.106770 9.043377 10.394424 23 C 6.597613 7.263603 8.723324 9.524332 10.907408 24 C 5.796038 6.656514 8.099525 8.758043 10.149229 25 C 4.406267 5.292789 6.726158 7.370017 8.760599 26 H 4.029201 5.103833 6.464190 6.940808 8.317366 27 H 6.410355 7.390709 8.802598 9.349497 10.733372 28 H 7.667611 8.347185 9.807028 10.600414 11.985116 29 H 7.108615 7.410342 8.812227 9.819669 11.141550 30 H 5.068892 5.133865 6.478696 7.562833 8.838421 31 H 3.813903 3.472146 4.712521 5.951734 7.150834 32 C 3.687101 3.368398 4.450543 5.492699 6.654219 33 O 4.871941 4.423083 5.385092 6.497433 7.567175 34 O 3.400367 3.291697 4.228452 4.982644 6.130655 35 C 4.710698 4.549933 5.244020 5.863982 6.849749 36 H 5.420300 5.373452 6.208435 6.873062 7.906433 37 H 4.768823 4.763029 5.320722 5.679947 6.608601 38 H 5.226527 4.787003 5.270614 5.967831 6.805266 39 C 3.296312 2.507380 3.297179 4.597941 5.615866 40 O 3.401841 3.023586 3.885803 4.994448 6.053126 41 O 4.489323 3.457638 3.853706 5.217539 6.001426 42 C 5.565679 4.651384 4.950719 6.215931 6.885266 43 H 6.423987 5.384880 5.518840 6.793884 7.320200 44 H 5.536372 4.686534 4.817667 5.934913 6.514155 45 H 5.867126 5.137446 5.677549 6.947333 7.736852 46 H 3.320491 2.174534 2.743658 4.108129 5.058290 11 12 13 14 15 11 C 0.000000 12 C 1.396840 0.000000 13 C 2.425727 1.395999 0.000000 14 H 3.394493 2.136386 1.083045 0.000000 15 H 2.157752 1.083805 2.143224 2.439172 0.000000 16 H 1.083736 2.160359 3.409680 4.287787 2.496330 17 H 2.160533 3.396494 3.867501 4.950169 4.302626 18 H 3.397637 3.868121 3.401898 4.314313 4.951884 19 H 5.030734 5.073365 4.113381 4.664320 6.096565 20 C 8.723411 8.117074 6.743494 6.503626 8.829282 21 C 9.536737 8.787936 7.401029 6.993816 9.387305 22 C 10.922771 10.180835 8.792153 8.368858 10.772603 23 C 11.565683 10.935929 9.552537 9.230594 11.606766 24 C 10.921366 10.419969 9.066428 8.877358 11.175794 25 C 9.539496 9.068749 7.729853 7.600301 9.852462 26 H 9.199490 8.861402 7.580886 7.583839 9.712044 27 H 11.584545 11.167141 9.840828 9.717544 11.963778 28 H 12.649441 12.013705 10.628313 10.286905 12.673464 29 H 11.584418 10.764170 9.384202 8.874246 11.282540 30 H 9.200466 8.349667 6.979960 6.470976 8.861506 31 H 7.364798 6.419204 5.043474 4.458848 6.887631 32 C 6.968406 6.191494 4.916154 4.567300 6.748289 33 O 7.724250 6.827007 5.612109 5.099417 7.233273 34 O 6.623270 6.084690 4.920844 4.853927 6.770260 35 C 7.281673 6.799309 5.800177 5.751725 7.410654 36 H 8.346575 7.818230 6.766521 6.629583 8.400967 37 H 7.179150 6.903158 6.016014 6.156863 7.599558 38 H 7.039220 6.463115 5.569555 5.443680 6.946489 39 C 5.661210 4.674263 3.378780 2.803064 5.114262 40 O 6.239711 5.402489 4.178239 3.775880 5.903968 41 O 5.723300 4.519259 3.404799 2.509313 4.669597 42 C 6.509058 5.318313 4.413675 3.570150 5.316156 43 H 6.751086 5.467805 4.736286 3.794733 5.251133 44 H 6.155151 5.087533 4.318232 3.670858 5.126044 45 H 7.474317 6.320012 5.320406 4.493782 6.377547 46 H 5.025100 3.991227 2.679829 2.085154 4.430012 16 17 18 19 20 16 H 0.000000 17 H 2.497488 0.000000 18 H 4.289610 2.439447 0.000000 19 H 6.031843 4.405126 1.994081 0.000000 20 C 9.806640 8.783783 6.440736 4.642855 0.000000 21 C 10.611430 9.806114 7.544826 5.874969 1.414030 22 C 11.999305 11.132036 8.824940 7.077205 2.450338 23 C 12.648872 11.560296 9.170977 7.294644 2.842284 24 C 11.999193 10.723575 8.300514 6.354784 2.447453 25 C 10.615622 9.343253 6.927344 4.984395 1.414023 26 H 10.257054 8.813381 6.393551 4.408451 2.167600 27 H 12.651607 11.234649 8.804513 6.831812 3.419693 28 H 13.732627 12.626610 10.227990 8.338561 3.926039 29 H 12.649246 11.919695 9.669144 7.997357 3.422053 30 H 10.255209 9.671612 7.539871 6.061605 2.170389 31 H 8.408873 8.074038 6.136608 4.896418 2.730874 32 C 7.985624 7.492667 5.600123 4.649171 3.282704 33 O 8.695224 8.445415 6.700307 5.847481 3.982172 34 O 7.617134 6.841826 4.937194 4.149601 3.751830 35 C 8.185077 7.489596 5.832266 5.328596 4.891788 36 H 9.261233 8.543805 6.790056 6.083322 4.817640 37 H 8.039586 7.112237 5.518651 5.179478 5.400784 38 H 7.880107 7.503399 6.118515 5.875368 5.649762 39 C 6.662282 6.595476 5.032666 4.200025 4.403848 40 O 7.230731 6.944564 5.272820 4.185715 4.309785 41 O 6.621959 7.049322 5.859637 5.357730 5.505439 42 C 7.310933 7.904060 6.870204 6.356777 6.389023 43 H 7.457790 8.362855 7.550654 7.218849 7.243377 44 H 6.910498 7.477092 6.586383 6.181590 6.811382 45 H 8.315545 8.735800 7.490055 6.709836 6.069024 46 H 6.022265 6.072405 4.647930 4.242904 4.706656 21 22 23 24 25 21 C 0.000000 22 C 1.395857 0.000000 23 C 2.425174 1.396901 0.000000 24 C 2.784352 2.409668 1.400321 0.000000 25 C 2.412144 2.785323 2.425396 1.391876 0.000000 26 H 3.402880 3.869202 3.397719 2.136546 1.084228 27 H 3.868150 3.397193 2.160551 1.083909 2.139835 28 H 3.409036 2.160066 1.083758 2.162049 3.407786 29 H 2.143024 1.083695 2.158121 3.398045 3.868905 30 H 1.083411 2.136350 3.394294 3.867260 3.404168 31 H 2.681765 3.987646 5.008804 5.034408 4.084125 32 C 3.279536 4.568817 5.594923 5.599337 4.611645 33 O 3.538871 4.655982 5.866232 6.144640 5.351471 34 O 4.041643 5.264543 6.098635 5.915530 4.861900 35 C 4.941863 5.991283 6.873683 6.842651 5.947081 36 H 4.625801 5.485350 6.392426 6.533847 5.831902 37 H 5.646629 6.664953 7.393824 7.214161 6.286487 38 H 5.594060 6.678526 7.679032 7.726145 6.812763 39 C 4.916412 6.193730 6.940744 6.594146 5.418293 40 O 4.992248 6.155555 6.697925 6.210832 5.066517 41 O 5.772891 7.011410 7.900483 7.714502 6.615194 42 C 6.627126 7.740698 8.558316 8.381694 7.371973 43 H 7.349933 8.448408 9.361539 9.285113 8.304378 44 H 7.238205 8.366963 9.061441 8.732059 7.663585 45 H 6.210714 7.195939 7.973030 7.866533 6.982965 46 H 5.024878 6.398641 7.349033 7.143843 5.950037 26 27 28 29 30 26 H 0.000000 27 H 2.440389 0.000000 28 H 4.289598 2.496948 0.000000 29 H 4.952857 4.303175 2.496410 0.000000 30 H 4.315630 4.951144 4.287431 2.438874 0.000000 31 H 4.618311 6.044306 6.005752 4.434994 2.113611 32 C 5.086623 6.596207 6.587845 4.975210 2.646187 33 O 5.984591 7.193621 6.764782 4.794986 2.629362 34 O 5.152830 6.810860 7.090861 5.772366 3.650462 35 C 6.303355 7.726689 7.773061 6.331884 4.458372 36 H 6.331112 7.428240 7.202713 5.707625 4.148225 37 H 6.497095 8.002529 8.287020 7.093190 5.311675 38 H 7.192720 8.654630 8.577048 6.917781 4.942499 39 C 5.496271 7.418268 7.962126 6.775339 4.603473 40 O 5.019987 6.921510 7.689364 6.835309 4.917434 41 O 6.785692 8.586664 8.883111 7.434287 5.262968 42 C 7.517182 9.192639 9.478944 8.130635 6.189368 43 H 8.508123 10.136216 10.261279 8.735367 6.792907 44 H 7.659156 9.460469 9.998211 8.855194 6.915042 45 H 7.201014 8.659024 8.831942 7.550704 5.840316 46 H 6.141886 8.070269 8.391418 6.861874 4.434333 31 32 33 34 35 31 H 0.000000 32 C 2.060226 0.000000 33 O 2.445059 1.212439 0.000000 34 O 3.242724 1.345752 2.252651 0.000000 35 C 4.405696 2.348677 2.640868 1.433040 0.000000 36 H 4.599951 2.654438 2.644403 2.088090 1.089727 37 H 5.231806 3.224528 3.697088 2.013565 1.087103 38 H 4.650375 2.659143 2.642001 2.089267 1.090074 39 C 2.545464 3.805914 4.442419 4.550168 5.840154 40 O 3.101381 4.586512 5.306623 5.275233 6.650663 41 O 3.190111 4.396492 4.742740 5.259160 6.382052 42 C 4.242252 5.725638 6.006615 6.644447 7.791598 43 H 4.885282 6.231798 6.349065 7.182460 8.207244 44 H 4.931426 6.350660 6.783807 7.129684 8.338128 45 H 4.101087 5.860504 6.090107 6.890575 8.076396 46 H 2.537853 2.547758 3.100851 3.131211 4.164329 36 37 38 39 40 36 H 0.000000 37 H 1.787964 0.000000 38 H 1.771206 1.787625 0.000000 39 C 6.412886 6.432361 5.919139 0.000000 40 O 7.167074 7.179597 6.870644 1.208208 0.000000 41 O 6.961883 7.062281 6.237275 1.354464 2.255980 42 C 8.327338 8.483012 7.651185 2.355124 2.643582 43 H 8.744081 8.940367 7.930064 3.233593 3.700480 44 H 8.949855 8.928624 8.245843 2.663411 2.647207 45 H 8.493422 8.821788 8.023582 2.654382 2.638908 46 H 4.874809 4.792898 4.013731 2.105376 3.246241 41 42 43 44 45 41 O 0.000000 42 C 1.434444 0.000000 43 H 2.016296 1.087229 0.000000 44 H 2.088892 1.089689 1.788266 0.000000 45 H 2.088192 1.089622 1.788220 1.770638 0.000000 46 H 2.311569 3.745536 4.175804 4.240514 4.267973 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.713289 0.493774 0.467212 2 6 0 -0.793983 0.126253 0.669654 3 6 0 -1.551132 -0.136519 -0.632520 4 6 0 -0.813906 -0.557165 -1.695308 5 1 0 -1.316105 -0.823851 -2.619280 6 6 0 0.612774 -0.728160 -1.661636 7 6 0 1.406372 -0.303324 -0.641415 8 6 0 2.855172 -0.490596 -0.602932 9 6 0 3.515986 -1.322686 -1.536335 10 6 0 4.896193 -1.499871 -1.503488 11 6 0 5.675265 -0.854303 -0.535492 12 6 0 5.044307 -0.028338 0.397693 13 6 0 3.659960 0.149141 0.367723 14 1 0 3.208450 0.813446 1.094238 15 1 0 5.624703 0.485470 1.155172 16 1 0 6.749549 -0.994934 -0.510597 17 1 0 5.361171 -2.150038 -2.235586 18 1 0 2.940519 -1.852282 -2.287389 19 1 0 1.066598 -1.211672 -2.520627 20 6 0 -3.004506 0.009337 -0.652112 21 6 0 -3.738702 0.231498 0.535778 22 6 0 -5.128332 0.361999 0.517996 23 6 0 -5.833422 0.282680 -0.685287 24 6 0 -5.124717 0.065820 -1.873398 25 6 0 -3.739435 -0.068573 -1.857629 26 1 0 -3.218943 -0.215672 -2.797311 27 1 0 -5.649126 0.006115 -2.820123 28 1 0 -6.911827 0.389201 -0.700317 29 1 0 -5.653873 0.524193 1.451749 30 1 0 -3.227984 0.275819 1.490232 31 1 0 -1.246580 0.956471 1.210763 32 6 0 -0.931634 -1.026346 1.673121 33 8 0 -1.279501 -0.879458 2.825258 34 8 0 -0.582780 -2.217041 1.151971 35 6 0 -0.665276 -3.328850 2.052348 36 1 0 -1.683483 -3.460816 2.417512 37 1 0 -0.356186 -4.192539 1.468997 38 1 0 -0.002754 -3.191041 2.906944 39 6 0 0.836558 1.995700 0.181236 40 8 0 0.462696 2.563833 -0.817372 41 8 0 1.473430 2.623268 1.198646 42 6 0 1.667853 4.033238 1.020280 43 1 0 2.175311 4.370023 1.920907 44 1 0 2.279027 4.234317 0.140817 45 1 0 0.713235 4.546102 0.906482 46 1 0 1.205445 0.338617 1.426468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394073 0.1276727 0.1192240 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2269.5877724753 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.34D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999757 0.018640 0.002021 0.011560 Ang= 2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27154148 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346282 0.001569485 0.001779143 2 6 0.001581447 -0.000496050 0.001185411 3 6 -0.001341040 0.005383529 -0.011934115 4 6 -0.002250103 -0.003305713 0.007247413 5 1 0.000655676 0.000389489 -0.001081469 6 6 -0.004056635 0.001140864 -0.007175657 7 6 0.003089222 -0.005544847 0.011682760 8 6 -0.002122688 0.002946878 -0.008823013 9 6 -0.002600185 0.000159736 -0.001811364 10 6 -0.001733001 -0.002534938 0.001994430 11 6 0.000184278 -0.002229146 0.004032119 12 6 0.003392794 0.001579311 0.001720836 13 6 0.002662327 0.001496588 -0.000129088 14 1 -0.000585794 -0.000275546 -0.000368597 15 1 -0.001571979 -0.000295233 -0.001499664 16 1 -0.000305876 0.000743361 -0.001599209 17 1 0.001001213 0.001469386 -0.001271726 18 1 0.000069012 0.000742422 -0.000335872 19 1 0.000738398 0.000098713 0.001261507 20 6 0.000670038 -0.003307548 0.009188741 21 6 0.002945336 0.000888781 0.000029419 22 6 0.003586257 0.000992803 -0.001701478 23 6 -0.001351540 0.001623518 -0.004076320 24 6 -0.002990364 0.000708475 -0.001950974 25 6 -0.001932956 -0.001753025 0.001832323 26 1 0.000582092 -0.000485408 0.000215135 27 1 0.001733266 -0.000432742 0.001259991 28 1 0.000266260 -0.000680431 0.001646422 29 1 -0.001376915 -0.000742246 0.001504986 30 1 -0.000820059 -0.000447091 0.000403803 31 1 0.001161417 -0.003564086 -0.000180075 32 6 0.001183115 0.004162697 -0.003211448 33 8 -0.001692098 -0.001471586 0.001113529 34 8 0.001078075 -0.003256054 -0.000265380 35 6 0.000179371 0.002611521 0.000002768 36 1 0.000122887 -0.001195617 0.002320130 37 1 0.000995659 0.002089977 -0.000162777 38 1 -0.001676262 -0.000704962 -0.001707988 39 6 0.003185079 0.001673301 -0.004952330 40 8 0.000548971 -0.000914747 0.002415783 41 8 -0.001035355 0.000348140 0.002498960 42 6 -0.001462370 -0.001425785 -0.000781728 43 1 -0.001990140 -0.000591725 -0.000934474 44 1 0.001996380 0.001051452 -0.001491039 45 1 0.000422191 -0.001032214 0.002255618 46 1 -0.001481681 0.002816313 -0.000145442 ------------------------------------------------------------------- Cartesian Forces: Max 0.011934115 RMS 0.002732938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009197543 RMS 0.001400277 Search for a local minimum. Step number 3 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.79D-02 DEPred=-1.58D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5280D+00 Trust test= 1.13D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00388 0.00507 0.00812 0.00838 Eigenvalues --- 0.01210 0.01525 0.01525 0.01696 0.01832 Eigenvalues --- 0.02170 0.02178 0.02555 0.02599 0.02612 Eigenvalues --- 0.02693 0.02695 0.02743 0.02744 0.02778 Eigenvalues --- 0.02780 0.02784 0.02791 0.02792 0.02798 Eigenvalues --- 0.02831 0.02832 0.02868 0.02869 0.02874 Eigenvalues --- 0.02875 0.02887 0.02887 0.02902 0.02902 Eigenvalues --- 0.03860 0.04585 0.05131 0.05868 0.06363 Eigenvalues --- 0.06481 0.10181 0.10224 0.10738 0.10744 Eigenvalues --- 0.13695 0.15742 0.15987 0.15994 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16222 0.16782 Eigenvalues --- 0.18138 0.21991 0.22000 0.22000 0.22004 Eigenvalues --- 0.22408 0.22542 0.23255 0.23464 0.24878 Eigenvalues --- 0.24941 0.24988 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25078 0.25096 0.27398 Eigenvalues --- 0.29366 0.29532 0.29599 0.29716 0.31939 Eigenvalues --- 0.31949 0.31963 0.32002 0.32055 0.32060 Eigenvalues --- 0.32096 0.32337 0.33187 0.33192 0.33198 Eigenvalues --- 0.33245 0.33272 0.33430 0.33568 0.33674 Eigenvalues --- 0.33680 0.33683 0.33697 0.33768 0.42185 Eigenvalues --- 0.43596 0.46934 0.50008 0.50032 0.50145 Eigenvalues --- 0.50459 0.51850 0.52187 0.52378 0.52671 Eigenvalues --- 0.52857 0.54979 0.55084 0.55129 0.56355 Eigenvalues --- 0.56505 0.56562 0.57360 0.57364 0.62294 Eigenvalues --- 0.99625 0.99701 RFO step: Lambda=-3.03737700D-03 EMin= 3.64281901D-03 Quartic linear search produced a step of -0.03340. Iteration 1 RMS(Cart)= 0.11424644 RMS(Int)= 0.00366842 Iteration 2 RMS(Cart)= 0.00892936 RMS(Int)= 0.00097569 Iteration 3 RMS(Cart)= 0.00003352 RMS(Int)= 0.00097555 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00097555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95664 -0.00185 -0.00067 -0.00333 -0.00398 2.95266 R2 2.89368 -0.00265 -0.00021 -0.00707 -0.00728 2.88639 R3 2.89859 0.00139 -0.00014 0.00498 0.00485 2.90344 R4 2.05838 0.00217 0.00095 0.00334 0.00429 2.06267 R5 2.88948 -0.00268 -0.00018 -0.00728 -0.00745 2.88203 R6 2.05877 0.00240 0.00095 0.00402 0.00497 2.06373 R7 2.89959 0.00073 -0.00018 0.00298 0.00280 2.90240 R8 2.57028 -0.00362 -0.00002 -0.00635 -0.00637 2.56391 R9 2.76052 0.00920 -0.00296 0.02693 0.02396 2.78449 R10 2.05020 0.00023 0.00054 -0.00115 -0.00061 2.04959 R11 2.71608 0.00414 -0.00298 0.01673 0.01374 2.72981 R12 2.57109 -0.00337 -0.00003 -0.00588 -0.00593 2.56517 R13 2.05068 0.00010 0.00053 -0.00147 -0.00094 2.04974 R14 2.76157 0.00908 -0.00295 0.02672 0.02376 2.78534 R15 2.67267 -0.00050 -0.00163 0.00499 0.00336 2.67603 R16 2.67189 -0.00202 -0.00161 0.00220 0.00059 2.67248 R17 2.63035 -0.00224 -0.00135 0.00091 -0.00044 2.62991 R18 2.04904 0.00011 0.00058 -0.00159 -0.00102 2.04802 R19 2.64611 -0.00242 -0.00176 0.00195 0.00018 2.64629 R20 2.04832 0.00209 0.00080 0.00341 0.00420 2.05252 R21 2.63964 -0.00311 -0.00167 0.00043 -0.00124 2.63840 R22 2.04796 0.00179 0.00079 0.00256 0.00334 2.05131 R23 2.63806 -0.00147 -0.00151 0.00270 0.00119 2.63925 R24 2.04810 0.00213 0.00081 0.00349 0.00430 2.05240 R25 2.04666 0.00044 0.00062 -0.00079 -0.00017 2.04649 R26 2.67213 -0.00184 -0.00161 0.00254 0.00093 2.67306 R27 2.67212 -0.00063 -0.00163 0.00473 0.00311 2.67522 R28 2.63779 -0.00142 -0.00151 0.00281 0.00130 2.63908 R29 2.04735 0.00059 0.00064 -0.00042 0.00021 2.04756 R30 2.63976 -0.00308 -0.00167 0.00049 -0.00117 2.63859 R31 2.04789 0.00211 0.00081 0.00345 0.00425 2.05214 R32 2.64622 -0.00238 -0.00176 0.00200 0.00024 2.64646 R33 2.04801 0.00180 0.00079 0.00259 0.00338 2.05138 R34 2.63026 -0.00219 -0.00136 0.00101 -0.00035 2.62992 R35 2.04829 0.00209 0.00080 0.00341 0.00420 2.05250 R36 2.04889 0.00022 0.00058 -0.00130 -0.00071 2.04818 R37 2.29118 0.00223 -0.00012 0.00254 0.00242 2.29360 R38 2.54310 -0.00016 0.00067 -0.00253 -0.00186 2.54125 R39 2.70805 0.00245 -0.00082 0.00809 0.00728 2.71533 R40 2.05929 0.00239 0.00099 0.00389 0.00488 2.06416 R41 2.05433 0.00230 0.00103 0.00344 0.00447 2.05880 R42 2.05994 0.00226 0.00097 0.00357 0.00454 2.06448 R43 2.28318 0.00107 0.00005 0.00084 0.00089 2.28408 R44 2.55957 0.00152 0.00031 0.00176 0.00206 2.56163 R45 2.71071 0.00215 -0.00087 0.00764 0.00677 2.71747 R46 2.05456 0.00226 0.00103 0.00334 0.00438 2.05894 R47 2.05921 0.00243 0.00099 0.00400 0.00499 2.06421 R48 2.05909 0.00236 0.00100 0.00378 0.00478 2.06387 A1 1.99045 0.00033 -0.00035 -0.00153 -0.00184 1.98861 A2 1.90875 -0.00146 0.00033 -0.01058 -0.01025 1.89849 A3 1.86280 -0.00007 -0.00127 0.00137 0.00010 1.86290 A4 1.91596 0.00042 -0.00051 0.00245 0.00185 1.91781 A5 1.93792 -0.00066 0.00006 -0.00728 -0.00724 1.93068 A6 1.84145 0.00150 0.00189 0.01688 0.01878 1.86023 A7 1.99020 0.00083 -0.00025 -0.00079 -0.00104 1.98916 A8 1.86030 -0.00015 -0.00141 0.00254 0.00118 1.86148 A9 1.92569 -0.00215 0.00036 -0.01547 -0.01511 1.91058 A10 1.92648 -0.00100 -0.00004 -0.00849 -0.00856 1.91792 A11 1.96431 0.00053 -0.00056 0.00169 0.00100 1.96530 A12 1.78272 0.00201 0.00206 0.02301 0.02511 1.80783 A13 2.03778 -0.00019 -0.00135 0.00436 0.00302 2.04081 A14 2.07936 -0.00054 0.00109 -0.00599 -0.00491 2.07445 A15 2.16478 0.00073 0.00022 0.00194 0.00215 2.16693 A16 2.08356 0.00154 0.00044 0.00780 0.00824 2.09181 A17 2.16098 -0.00047 0.00075 -0.00555 -0.00481 2.15617 A18 2.03777 -0.00108 -0.00121 -0.00231 -0.00352 2.03424 A19 2.16446 -0.00033 0.00075 -0.00506 -0.00432 2.16014 A20 2.03709 -0.00130 -0.00128 -0.00323 -0.00451 2.03259 A21 2.08146 0.00162 0.00052 0.00830 0.00882 2.09028 A22 2.02798 -0.00007 -0.00121 0.00441 0.00317 2.03115 A23 2.09021 -0.00072 0.00094 -0.00598 -0.00506 2.08515 A24 2.16277 0.00080 0.00025 0.00231 0.00254 2.16532 A25 2.11909 0.00125 0.00110 0.00100 0.00209 2.12118 A26 2.12281 -0.00022 0.00007 -0.00135 -0.00128 2.12153 A27 2.04129 -0.00103 -0.00117 0.00035 -0.00083 2.04046 A28 2.12072 0.00048 0.00074 0.00005 0.00079 2.12151 A29 2.09038 0.00050 0.00135 -0.00115 0.00020 2.09058 A30 2.07194 -0.00098 -0.00209 0.00103 -0.00106 2.07088 A31 2.10519 -0.00021 -0.00006 -0.00103 -0.00109 2.10410 A32 2.07806 0.00076 0.00046 0.00300 0.00346 2.08152 A33 2.09992 -0.00055 -0.00040 -0.00198 -0.00238 2.09754 A34 2.07502 0.00033 -0.00023 0.00140 0.00117 2.07619 A35 2.10317 -0.00016 0.00015 -0.00081 -0.00066 2.10251 A36 2.10499 -0.00016 0.00008 -0.00060 -0.00052 2.10448 A37 2.10455 0.00016 -0.00015 0.00065 0.00051 2.10505 A38 2.10058 -0.00061 -0.00036 -0.00209 -0.00244 2.09814 A39 2.07805 0.00045 0.00050 0.00144 0.00194 2.07999 A40 2.11959 0.00027 0.00087 -0.00144 -0.00057 2.11902 A41 2.09526 0.00048 0.00103 -0.00034 0.00069 2.09595 A42 2.06802 -0.00075 -0.00189 0.00173 -0.00016 2.06786 A43 2.11882 -0.00009 0.00010 -0.00092 -0.00083 2.11799 A44 2.12120 0.00103 0.00106 0.00028 0.00133 2.12253 A45 2.04316 -0.00094 -0.00115 0.00066 -0.00051 2.04266 A46 2.11869 0.00015 0.00085 -0.00184 -0.00099 2.11770 A47 2.09641 0.00074 0.00098 0.00127 0.00226 2.09867 A48 2.06769 -0.00089 -0.00183 0.00058 -0.00124 2.06644 A49 2.10385 0.00019 -0.00013 0.00079 0.00066 2.10451 A50 2.07808 0.00040 0.00050 0.00117 0.00167 2.07975 A51 2.10125 -0.00059 -0.00037 -0.00196 -0.00233 2.09892 A52 2.07624 0.00034 -0.00024 0.00148 0.00123 2.07747 A53 2.10438 -0.00017 0.00009 -0.00064 -0.00055 2.10383 A54 2.10256 -0.00017 0.00016 -0.00084 -0.00069 2.10187 A55 2.10487 -0.00021 -0.00004 -0.00113 -0.00118 2.10370 A56 2.09988 -0.00054 -0.00039 -0.00194 -0.00234 2.09755 A57 2.07841 0.00075 0.00044 0.00306 0.00350 2.08191 A58 2.11954 0.00047 0.00072 0.00004 0.00075 2.12030 A59 2.09077 0.00042 0.00133 -0.00156 -0.00023 2.09054 A60 2.07266 -0.00089 -0.00205 0.00146 -0.00060 2.07207 A61 2.16059 -0.00059 0.00028 -0.00272 -0.00270 2.15789 A62 1.96938 -0.00115 -0.00053 -0.00219 -0.00298 1.96639 A63 2.15264 0.00175 0.00027 0.00625 0.00625 2.15889 A64 2.01331 0.00122 0.00033 0.00361 0.00394 2.01725 A65 1.93723 -0.00148 -0.00024 -0.00847 -0.00874 1.92849 A66 1.83680 0.00109 0.00105 0.00394 0.00499 1.84179 A67 1.93853 -0.00145 -0.00029 -0.00802 -0.00834 1.93019 A68 1.92759 0.00041 -0.00073 0.00550 0.00477 1.93236 A69 1.89704 0.00095 0.00092 0.00122 0.00208 1.89912 A70 1.92658 0.00046 -0.00074 0.00598 0.00524 1.93182 A71 2.20144 -0.00113 -0.00069 0.00017 -0.00912 2.19232 A72 1.92989 0.00058 0.00033 0.00351 -0.00478 1.92511 A73 2.15133 0.00063 0.00036 0.00368 -0.00475 2.14658 A74 2.01059 0.00049 0.00040 0.00056 0.00096 2.01155 A75 1.83873 0.00091 0.00102 0.00282 0.00383 1.84256 A76 1.93666 -0.00169 -0.00024 -0.00963 -0.00990 1.92676 A77 1.93573 -0.00110 -0.00023 -0.00613 -0.00638 1.92935 A78 1.92796 0.00055 -0.00076 0.00630 0.00554 1.93350 A79 1.92797 0.00035 -0.00076 0.00528 0.00452 1.93249 A80 1.89677 0.00096 0.00093 0.00144 0.00232 1.89909 D1 -0.68142 -0.00018 -0.00287 -0.00613 -0.00902 -0.69043 D2 -2.81157 0.00067 -0.00172 0.00329 0.00160 -2.80997 D3 1.54916 -0.00062 -0.00354 -0.01764 -0.02116 1.52801 D4 1.47115 -0.00052 -0.00354 -0.01212 -0.01566 1.45548 D5 -0.65900 0.00033 -0.00239 -0.00270 -0.00505 -0.66406 D6 -2.58146 -0.00095 -0.00420 -0.02363 -0.02780 -2.60926 D7 -2.82803 0.00050 -0.00186 0.00314 0.00128 -2.82675 D8 1.32500 0.00135 -0.00070 0.01256 0.01189 1.33689 D9 -0.59745 0.00006 -0.00252 -0.00837 -0.01086 -0.60831 D10 0.50262 -0.00029 0.00161 0.00181 0.00343 0.50605 D11 -2.70774 -0.00004 0.00137 0.01327 0.01462 -2.69312 D12 -1.64603 0.00107 0.00181 0.01490 0.01674 -1.62929 D13 1.42679 0.00132 0.00158 0.02636 0.02793 1.45472 D14 2.60779 -0.00063 -0.00023 -0.00293 -0.00308 2.60470 D15 -0.60258 -0.00038 -0.00046 0.00853 0.00811 -0.59447 D16 -1.19986 0.00114 0.00239 0.07100 0.07285 -1.12701 D17 1.97590 -0.00163 0.00017 -0.16708 -0.16647 1.80943 D18 0.99618 0.00083 0.00182 0.06338 0.06471 1.06089 D19 -2.11124 -0.00194 -0.00040 -0.17470 -0.17461 -2.28585 D20 3.08551 0.00113 0.00273 0.06569 0.06798 -3.12970 D21 -0.02192 -0.00164 0.00050 -0.17239 -0.17134 -0.19325 D22 0.45112 -0.00027 0.00235 0.00222 0.00458 0.45570 D23 -2.74231 -0.00017 0.00172 0.00853 0.01023 -2.73208 D24 2.54444 -0.00063 0.00036 -0.00123 -0.00079 2.54365 D25 -0.64900 -0.00052 -0.00027 0.00508 0.00486 -0.64413 D26 -1.75950 0.00154 0.00254 0.02287 0.02543 -1.73407 D27 1.33025 0.00165 0.00191 0.02917 0.03109 1.36133 D28 1.80076 0.00029 0.00079 0.02172 0.02239 1.82316 D29 -1.30516 -0.00022 0.00002 -0.01920 -0.01923 -1.32439 D30 -2.23768 0.00006 0.00030 0.00922 0.00948 -2.22820 D31 0.93958 -0.00045 -0.00047 -0.03170 -0.03214 0.90744 D32 -0.17192 0.00031 0.00121 0.01352 0.01480 -0.15712 D33 3.00535 -0.00021 0.00044 -0.02739 -0.02683 2.97852 D34 3.06623 0.00011 -0.00166 0.00506 0.00339 3.06962 D35 -0.02888 0.00033 -0.00111 0.00694 0.00585 -0.02304 D36 -0.02072 0.00004 -0.00104 -0.00134 -0.00237 -0.02309 D37 -3.11583 0.00027 -0.00049 0.00055 0.00009 -3.11574 D38 -0.13243 -0.00093 0.00207 -0.03771 -0.03563 -0.16806 D39 3.01200 -0.00111 0.00201 -0.04349 -0.04147 2.97052 D40 2.95330 -0.00085 0.00133 -0.03086 -0.02954 2.92377 D41 -0.18546 -0.00103 0.00128 -0.03664 -0.03537 -0.22083 D42 -0.17922 -0.00032 0.00009 -0.01289 -0.01282 -0.19204 D43 2.98276 -0.00030 0.00079 -0.01347 -0.01268 2.97008 D44 3.00773 -0.00016 0.00058 -0.01130 -0.01073 2.99700 D45 -0.11348 -0.00015 0.00128 -0.01188 -0.01059 -0.12407 D46 -0.08347 0.00020 -0.00037 0.00733 0.00698 -0.07650 D47 3.13007 0.00001 -0.00015 -0.00430 -0.00446 3.12561 D48 3.03725 0.00016 -0.00113 0.00780 0.00668 3.04393 D49 -0.03239 -0.00004 -0.00091 -0.00384 -0.00476 -0.03715 D50 3.03715 -0.00124 0.00161 -0.04741 -0.04578 2.99137 D51 -0.10341 -0.00102 0.00165 -0.04058 -0.03891 -0.14232 D52 -0.17881 -0.00101 0.00129 -0.03496 -0.03368 -0.21249 D53 2.96381 -0.00079 0.00133 -0.02813 -0.02681 2.93700 D54 3.13882 0.00005 0.00002 0.00176 0.00178 3.14059 D55 -0.02180 -0.00007 0.00003 -0.00202 -0.00199 -0.02379 D56 -0.00376 -0.00015 -0.00002 -0.00477 -0.00479 -0.00855 D57 3.11880 -0.00028 -0.00001 -0.00854 -0.00855 3.11025 D58 -3.13714 -0.00007 -0.00006 -0.00222 -0.00227 -3.13941 D59 -0.02278 -0.00012 0.00028 -0.00428 -0.00401 -0.02679 D60 0.00544 0.00013 -0.00003 0.00432 0.00429 0.00974 D61 3.11980 0.00009 0.00031 0.00225 0.00255 3.12235 D62 0.00125 0.00007 -0.00001 0.00228 0.00227 0.00352 D63 3.13716 0.00001 -0.00001 0.00027 0.00026 3.13743 D64 -3.12151 0.00018 -0.00005 0.00604 0.00598 -3.11553 D65 0.01440 0.00012 -0.00005 0.00403 0.00397 0.01838 D66 -0.00024 0.00003 0.00008 0.00084 0.00092 0.00069 D67 3.13976 -0.00006 0.00005 -0.00184 -0.00178 3.13797 D68 -3.13608 0.00010 0.00008 0.00286 0.00293 -3.13314 D69 0.00392 0.00001 0.00005 0.00018 0.00023 0.00414 D70 0.00191 -0.00005 -0.00012 -0.00127 -0.00140 0.00051 D71 -3.13798 -0.00008 -0.00007 -0.00222 -0.00230 -3.14027 D72 -3.13808 0.00004 -0.00010 0.00141 0.00131 -3.13677 D73 0.00521 0.00001 -0.00004 0.00046 0.00042 0.00563 D74 -0.00465 -0.00003 0.00010 -0.00140 -0.00130 -0.00595 D75 -3.11942 -0.00001 -0.00026 0.00067 0.00040 -3.11902 D76 3.13526 -0.00001 0.00004 -0.00046 -0.00042 3.13484 D77 0.02049 0.00002 -0.00032 0.00161 0.00128 0.02177 D78 -3.13407 -0.00000 -0.00024 0.00056 0.00033 -3.13375 D79 -0.02306 0.00003 0.00010 0.00103 0.00113 -0.02194 D80 0.00481 0.00017 -0.00019 0.00610 0.00591 0.01072 D81 3.11582 0.00021 0.00015 0.00657 0.00671 3.12253 D82 3.13744 -0.00001 0.00015 -0.00063 -0.00049 3.13695 D83 -0.02646 -0.00013 0.00021 -0.00426 -0.00405 -0.03051 D84 -0.00144 -0.00019 0.00009 -0.00617 -0.00608 -0.00752 D85 3.11784 -0.00030 0.00016 -0.00980 -0.00964 3.10820 D86 -0.00598 -0.00005 0.00017 -0.00211 -0.00194 -0.00792 D87 3.13376 0.00001 0.00005 -0.00014 -0.00008 3.13368 D88 -3.11748 -0.00011 -0.00019 -0.00258 -0.00279 -3.12027 D89 0.02226 -0.00006 -0.00031 -0.00061 -0.00093 0.02134 D90 0.00356 -0.00007 -0.00006 -0.00205 -0.00211 0.00145 D91 -3.13588 0.00003 -0.00017 0.00158 0.00141 -3.13446 D92 -3.13616 -0.00013 0.00006 -0.00404 -0.00399 -3.14015 D93 0.00759 -0.00002 -0.00005 -0.00042 -0.00047 0.00712 D94 -0.00022 0.00006 -0.00004 0.00198 0.00195 0.00173 D95 -3.13558 0.00012 -0.00007 0.00413 0.00406 -3.13152 D96 3.13922 -0.00005 0.00007 -0.00164 -0.00156 3.13766 D97 0.00386 0.00002 0.00004 0.00051 0.00055 0.00441 D98 -0.00080 0.00007 0.00001 0.00225 0.00227 0.00146 D99 -3.12031 0.00017 -0.00009 0.00587 0.00578 -3.11453 D100 3.13464 0.00001 0.00004 0.00011 0.00015 3.13479 D101 0.01513 0.00010 -0.00006 0.00373 0.00367 0.01880 D102 3.12048 0.00018 -0.00010 0.01957 0.01956 3.14004 D103 0.01437 -0.00028 -0.00087 -0.02092 -0.02188 -0.00751 D104 1.05210 -0.00037 0.00033 -0.00405 -0.00367 1.04843 D105 3.13763 -0.00002 -0.00004 0.00038 0.00034 3.13796 D106 -1.06054 0.00041 -0.00047 0.00563 0.00512 -1.05543 D107 3.11974 0.00148 0.00196 0.11915 0.12096 -3.04249 D108 0.01115 -0.00115 -0.00021 -0.11073 -0.11080 -0.09965 D109 3.13130 0.00005 -0.00000 0.00138 0.00138 3.13268 D110 -1.06506 0.00034 -0.00043 0.00546 0.00499 -1.06007 D111 1.04496 -0.00033 0.00042 -0.00335 -0.00290 1.04207 Item Value Threshold Converged? Maximum Force 0.009198 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.776492 0.001800 NO RMS Displacement 0.117036 0.001200 NO Predicted change in Energy=-1.750941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099458 0.057584 -0.058495 2 6 0 0.111053 -0.007456 1.502586 3 6 0 1.507908 0.026765 2.113794 4 6 0 2.481432 0.632265 1.388245 5 1 0 3.476211 0.743088 1.805960 6 6 0 2.262212 1.206869 0.081144 7 6 0 1.132092 1.017222 -0.646506 8 6 0 0.893517 1.615878 -1.972093 9 6 0 1.724711 2.643071 -2.481312 10 6 0 1.500512 3.207783 -3.733363 11 6 0 0.433386 2.773585 -4.529426 12 6 0 -0.403273 1.765307 -4.047032 13 6 0 -0.181513 1.197774 -2.790329 14 1 0 -0.838818 0.403361 -2.459199 15 1 0 -1.236249 1.412198 -4.647894 16 1 0 0.257871 3.217421 -5.504375 17 1 0 2.159037 3.996391 -4.085726 18 1 0 2.544662 3.019376 -1.880790 19 1 0 3.070811 1.804362 -0.325914 20 6 0 1.708772 -0.535929 3.460714 21 6 0 0.613056 -0.917561 4.269810 22 6 0 0.803506 -1.442212 5.549967 23 6 0 2.090685 -1.613115 6.063347 24 6 0 3.190202 -1.248887 5.276167 25 6 0 3.003729 -0.722255 4.001532 26 1 0 3.875874 -0.474059 3.407821 27 1 0 4.199951 -1.382551 5.653297 28 1 0 2.238202 -2.027135 7.055936 29 1 0 -0.063346 -1.716705 6.143683 30 1 0 -0.401411 -0.781264 3.914416 31 1 0 -0.393661 -0.935037 1.780970 32 6 0 -0.807374 1.086387 2.067328 33 8 0 -1.908444 0.867679 2.528769 34 8 0 -0.255856 2.311090 2.001494 35 6 0 -1.064082 3.383735 2.512237 36 1 0 -1.294594 3.219964 3.567310 37 1 0 -0.466678 4.285705 2.383777 38 1 0 -2.000507 3.458414 1.954528 39 6 0 0.324834 -1.357045 -0.614070 40 8 0 1.328785 -2.015751 -0.475875 41 8 0 -0.843405 -1.877504 -1.063370 42 6 0 -0.779933 -3.249191 -1.490409 43 1 0 -1.791031 -3.504281 -1.806192 44 1 0 -0.076190 -3.357835 -2.318740 45 1 0 -0.458062 -3.892047 -0.668258 46 1 0 -0.909688 0.350976 -0.353380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562479 0.000000 3 C 2.589115 1.525106 0.000000 4 C 2.845543 2.457848 1.356762 0.000000 5 H 3.917724 3.461161 2.117096 1.084598 0.000000 6 C 2.453132 2.850012 2.468459 1.444555 2.159601 7 C 1.527414 2.590576 2.956603 2.471664 3.403621 8 C 2.592424 3.914187 4.426876 3.844586 4.658944 9 C 3.898235 5.049815 5.292170 4.425995 5.005836 10 C 5.038984 6.299486 6.656439 5.816043 6.376693 11 C 5.241888 6.650057 7.268562 6.618048 7.315656 12 C 4.367777 5.848545 6.680637 6.256799 7.095973 13 C 2.973532 4.468478 5.317502 4.987139 5.891651 14 H 2.600636 4.094725 5.153757 5.087168 6.076716 15 H 4.968066 6.454382 7.427668 7.131930 8.019179 16 H 6.298196 7.714849 8.353405 7.689958 8.361880 17 H 5.997887 7.173163 7.390261 6.433167 6.857908 18 H 4.251116 5.150864 5.097772 4.048318 4.431862 19 H 3.457121 3.922533 3.399220 2.158592 2.415686 20 C 3.914968 2.581909 1.473487 2.501362 2.738235 21 C 4.466421 2.955982 2.518118 3.767786 4.126254 22 C 5.848070 4.349633 3.802810 4.943565 5.092787 23 C 6.650802 5.224712 4.315994 5.201057 5.059319 24 C 6.302236 5.026154 3.802368 4.376875 4.011496 25 C 5.052401 3.888861 2.522313 2.989446 2.681604 26 H 5.153572 4.245176 2.744558 2.692046 2.051130 27 H 7.177228 5.986516 4.664906 5.020305 4.454676 28 H 7.715919 6.280411 5.401537 6.265325 6.063748 29 H 6.453032 4.948912 4.663532 5.882835 6.115135 30 H 4.091278 2.584245 2.746024 4.085388 4.669603 31 H 2.147579 1.092081 2.156803 3.298004 4.218132 32 C 2.529803 1.535882 2.546662 3.388750 4.305260 33 O 3.373702 2.428432 3.542711 4.541722 5.434380 34 O 3.073774 2.399830 2.888185 3.269140 4.052800 35 C 4.361854 3.728339 4.247722 4.626513 5.299633 36 H 5.009041 4.081074 4.490350 5.069801 5.656664 37 H 4.915507 4.420577 4.702175 4.798965 5.332015 38 H 4.475238 4.083526 4.910249 5.328749 6.114696 39 C 1.536435 2.519390 3.279609 3.552117 4.494249 40 O 2.446256 3.070901 3.303081 3.437372 4.174853 41 O 2.375570 3.315449 4.387400 4.833622 5.810304 42 C 3.709242 4.501192 5.381113 5.829996 6.702171 43 H 4.394915 5.176266 6.222344 6.750510 7.670177 44 H 4.099347 5.085532 5.797606 6.016981 6.815443 45 H 4.035124 4.486258 5.192489 5.774014 6.563896 46 H 1.091518 2.148255 3.469414 3.822575 4.904346 6 7 8 9 10 6 C 0.000000 7 C 1.357429 0.000000 8 C 2.501279 1.473936 0.000000 9 C 2.986263 2.522121 1.416092 0.000000 10 C 4.374278 3.803021 2.450444 1.391688 0.000000 11 C 5.201592 4.318572 2.844636 2.424732 1.400358 12 C 4.945553 3.805332 2.451400 2.783930 2.409050 13 C 3.770574 2.520740 1.414217 2.412067 2.785436 14 H 4.088442 2.747211 2.169897 3.404185 3.867911 15 H 5.886017 4.666492 3.425974 3.869938 3.398581 16 H 6.265598 5.404075 3.930140 3.408872 2.163500 17 H 5.015465 4.664579 3.425760 2.143422 1.086148 18 H 2.685916 2.743616 2.168968 1.083766 2.134894 19 H 1.084678 2.116837 2.736064 2.676034 4.005763 20 C 3.842542 4.428780 5.900026 6.738988 8.112551 21 C 4.977735 5.308762 6.742279 7.713076 9.047476 22 C 6.249279 6.674809 8.120431 9.057572 10.406176 23 C 6.615775 7.270468 8.742305 9.553023 10.934573 24 C 5.820667 6.667018 8.125203 8.801902 10.192575 25 C 4.431795 5.304061 6.753077 7.415428 8.805308 26 H 4.061552 5.117600 6.496597 7.001849 8.378234 27 H 6.442733 7.406631 8.835703 9.407673 10.792012 28 H 7.688113 8.355789 9.827768 10.631726 12.014887 29 H 7.121087 7.416880 8.825390 9.828293 11.146850 30 H 5.073612 5.136945 6.486456 7.559882 8.832799 31 H 3.811933 3.468700 4.716935 5.954613 7.152532 32 C 3.658115 3.336347 4.414784 5.433677 6.593533 33 O 4.847711 4.398818 5.354302 6.438381 7.504090 34 O 3.353761 3.257667 4.194493 4.912067 6.064443 35 C 4.659742 4.516771 5.202569 5.767277 6.753934 36 H 5.371850 5.338270 6.168137 6.784898 7.817455 37 H 4.714679 4.735152 5.286938 5.582967 6.515455 38 H 5.172020 4.747417 5.214275 5.849676 6.683716 39 C 3.287919 2.507960 3.317513 4.631110 5.652421 40 O 3.401005 3.044130 3.951816 5.087549 6.158410 41 O 4.524172 3.529278 4.005794 5.389006 6.203463 42 C 5.619689 4.750821 5.167335 6.478726 7.205816 43 H 6.495056 5.507587 5.783627 7.113802 7.720107 44 H 5.662516 4.837089 5.079204 6.267420 6.898875 45 H 5.827559 5.160425 5.819277 7.124566 7.977372 46 H 3.313958 2.167643 2.733451 4.089237 5.039315 11 12 13 14 15 11 C 0.000000 12 C 1.396183 0.000000 13 C 2.426054 1.396629 0.000000 14 H 3.394451 2.136775 1.082953 0.000000 15 H 2.157566 1.086081 2.146857 2.442558 0.000000 16 H 1.085505 2.160925 3.411463 4.288911 2.494952 17 H 2.161017 3.397744 3.871497 4.954048 4.303726 18 H 3.396052 3.867248 3.402576 4.315788 4.953299 19 H 5.056176 5.090923 4.125397 4.668930 6.114252 20 C 8.741957 8.131584 6.756807 6.512899 8.844087 21 C 9.543762 8.797759 7.412931 7.009447 9.400700 22 C 10.931793 10.190529 8.803427 8.381534 10.784463 23 C 11.584326 10.947754 9.563030 9.234823 11.616871 24 C 10.951254 10.436497 9.078710 8.876870 11.187575 25 C 9.571039 9.087078 7.743490 7.600870 9.866401 26 H 9.241093 8.882606 7.594371 7.577606 9.725550 27 H 11.625331 11.189059 9.856476 9.715517 11.978206 28 H 12.669841 12.026466 10.639736 10.291412 12.683866 29 H 11.589853 10.774536 9.398123 8.894134 11.297073 30 H 9.199582 8.358808 6.994180 6.497510 8.878141 31 H 7.366069 6.423204 5.048828 4.468614 6.895633 32 C 6.921220 6.165195 4.899075 4.577878 6.736787 33 O 7.676898 6.805324 5.602148 5.122453 7.228613 34 O 6.583454 6.074889 4.920016 4.886416 6.781116 35 C 7.224936 6.788224 5.802978 5.800737 7.428598 36 H 8.291098 7.803121 6.763710 6.667819 8.411956 37 H 7.133652 6.907368 6.032248 6.218159 7.635030 38 H 6.959489 6.437118 5.561735 5.492164 6.954356 39 C 5.692442 4.697281 3.394052 2.803144 5.135896 40 O 6.338040 5.481750 4.238447 3.805809 5.977957 41 O 5.939391 4.729273 3.588568 2.674080 4.881114 42 C 6.854313 5.641222 4.671552 3.779307 5.648583 43 H 7.195529 5.892011 5.066399 4.074653 5.705683 44 H 6.537668 5.416692 4.581164 3.840303 5.433591 45 H 7.754608 6.589747 5.521408 4.669366 6.676683 46 H 5.011211 3.987462 2.680676 2.107663 4.435728 16 17 18 19 20 16 H 0.000000 17 H 2.496756 0.000000 18 H 4.289405 2.442337 0.000000 19 H 6.060183 4.446629 2.042237 0.000000 20 C 9.826778 8.814387 6.470747 4.655176 0.000000 21 C 10.618801 9.815904 7.553837 5.879635 1.414523 22 C 12.008679 11.147307 8.840449 7.085683 2.450681 23 C 12.669075 11.596332 9.207354 7.311802 2.842514 24 C 12.031898 10.780598 8.358040 6.381215 2.449248 25 C 10.650025 9.401216 6.986577 5.011495 1.415668 26 H 10.302631 8.893014 6.476544 4.447483 2.168631 27 H 12.696195 11.311362 8.881408 6.868940 3.424933 28 H 13.754581 12.665929 10.267729 8.358548 3.928055 29 H 12.654092 11.925572 9.675967 8.004783 3.425340 30 H 10.253671 9.663548 7.530513 6.059884 2.172305 31 H 8.410925 8.077956 6.138372 4.893449 2.720487 32 C 7.937679 7.424810 5.528131 4.613396 3.302184 33 O 8.645555 8.371666 6.626022 5.815461 3.990349 34 O 7.577824 6.762115 4.839080 4.091493 3.754277 35 C 8.126579 7.368647 5.696883 5.258029 4.894088 36 H 9.203566 8.432045 6.667977 6.018130 4.810228 37 H 7.993069 6.988030 5.371992 5.100326 5.398197 38 H 7.797024 7.353632 5.963303 5.801256 5.655273 39 C 6.696664 6.638974 5.068064 4.197370 4.381025 40 O 7.336126 7.061600 5.366995 4.201238 4.222677 41 O 6.847890 7.256165 6.010541 5.424119 5.364771 42 C 7.681539 8.238427 7.106354 6.459310 6.170013 43 H 7.940771 8.778348 7.833384 7.349179 6.985702 44 H 7.313949 7.886895 6.908652 6.365787 6.674678 45 H 8.628159 8.986420 7.632454 6.709637 5.745181 46 H 6.009364 6.052812 4.624486 4.237625 4.710652 21 22 23 24 25 21 C 0.000000 22 C 1.396543 0.000000 23 C 2.425687 1.396280 0.000000 24 C 2.786434 2.410116 1.400447 0.000000 25 C 2.413594 2.785134 2.424533 1.391693 0.000000 26 H 3.403778 3.868535 3.396493 2.135702 1.083851 27 H 3.872476 3.398541 2.161089 1.086134 2.143657 28 H 3.410975 2.160655 1.085545 2.163227 3.408537 29 H 2.146520 1.085945 2.158016 3.399560 3.871006 30 H 1.083525 2.136283 3.394175 3.869460 3.406765 31 H 2.684792 3.986951 4.997051 5.015873 4.064287 32 C 3.299145 4.595380 5.626208 5.633006 4.640779 33 O 3.546304 4.670964 5.885628 6.166380 5.369019 34 O 4.040353 5.272683 6.115904 5.939043 4.881211 35 C 4.939940 6.000455 6.894306 6.870184 5.968605 36 H 4.609962 5.483506 6.406946 6.557760 5.848523 37 H 5.638876 6.666870 7.407794 7.236740 6.304008 38 H 5.598249 6.693713 7.703288 7.754703 6.834514 39 C 4.912077 6.183182 6.911707 6.551101 5.374310 40 O 4.923395 6.075825 6.595759 6.094173 4.952347 41 O 5.611202 6.829204 7.711607 7.540217 6.464384 42 C 6.368441 7.439042 8.244781 8.096279 7.131824 43 H 7.027699 8.068261 8.976295 8.947586 8.028639 44 H 7.059673 8.146166 8.831691 8.532267 7.508529 45 H 5.863394 6.801439 7.550109 7.458707 6.621066 46 H 5.030092 6.403129 7.350801 7.145660 5.952471 26 27 28 29 30 26 H 0.000000 27 H 2.443879 0.000000 28 H 4.289844 2.496266 0.000000 29 H 4.954449 4.304398 2.495135 0.000000 30 H 4.318123 4.955582 4.288228 2.441100 0.000000 31 H 4.592176 6.024654 5.995386 4.444477 2.138994 32 C 5.115147 6.635370 6.622368 5.002756 2.657943 33 O 6.002611 7.220714 6.787479 4.811552 2.628722 34 O 5.177452 6.843454 7.112518 5.780824 3.639109 35 C 6.331494 7.764908 7.799218 6.340613 4.444374 36 H 6.356491 7.464885 7.223794 5.703014 4.114376 37 H 6.523939 8.037183 8.306467 7.094258 5.293515 38 H 7.218604 8.692612 8.607105 6.934224 4.936916 39 C 5.437385 7.368655 7.933410 6.778441 4.622352 40 O 4.893626 6.797888 7.586524 6.770968 4.877724 41 O 6.650775 8.413919 8.685725 7.250928 5.116195 42 C 7.305516 8.905960 9.145631 7.819295 5.953661 43 H 8.275385 9.799877 9.846522 8.329516 6.486233 44 H 7.531831 9.259616 9.747395 8.620097 6.752534 45 H 6.861492 8.243587 8.391121 7.161736 5.539051 46 H 6.142388 8.074261 8.394200 6.870475 4.444592 31 32 33 34 35 31 H 0.000000 32 C 2.083102 0.000000 33 O 2.470538 1.213720 0.000000 34 O 3.256526 1.344769 2.256657 0.000000 35 C 4.431254 2.354072 2.654008 1.436891 0.000000 36 H 4.611586 2.653203 2.643601 2.087297 1.092308 37 H 5.255935 3.232932 3.712494 2.022299 1.089469 38 H 4.681291 2.657593 2.655209 2.088627 1.092477 39 C 2.535851 3.800282 4.451333 4.542420 5.846184 40 O 3.037781 4.544702 5.274629 5.231634 6.618843 41 O 3.029981 4.311290 4.644761 5.223306 6.365085 42 C 4.025722 5.608519 5.863101 6.586711 7.752266 43 H 4.628325 6.086540 6.157898 7.118551 8.162233 44 H 4.772668 6.286758 6.686589 7.129755 8.352427 45 H 3.840153 5.691244 5.914355 6.756284 7.963656 46 H 2.544713 2.532020 3.093749 3.132886 4.175312 36 37 38 39 40 36 H 0.000000 37 H 1.794992 0.000000 38 H 1.776580 1.794797 0.000000 39 C 6.407456 6.438494 5.932414 0.000000 40 O 7.116332 7.149101 6.852556 1.208681 0.000000 41 O 6.901519 7.071768 6.238479 1.355555 2.254478 42 C 8.227720 8.478332 7.638675 2.359809 2.645250 43 H 8.621859 8.943916 7.916187 3.241707 3.703879 44 H 8.910529 8.982753 8.271944 2.658925 2.677927 45 H 8.319888 8.728724 7.955339 2.653696 2.598138 46 H 4.873506 4.813563 4.021504 2.123520 3.259933 41 42 43 44 45 41 O 0.000000 42 C 1.438025 0.000000 43 H 2.023903 1.089545 0.000000 44 H 2.087091 1.092332 1.795782 0.000000 45 H 2.088776 1.092152 1.795010 1.776316 0.000000 46 H 2.339787 3.777681 4.213126 4.279326 4.278593 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.732491 0.525036 0.434256 2 6 0 -0.761336 0.123120 0.653991 3 6 0 -1.513865 -0.192997 -0.634309 4 6 0 -0.775288 -0.625629 -1.686990 5 1 0 -1.268356 -0.927865 -2.604536 6 6 0 0.661616 -0.769045 -1.648576 7 6 0 1.441126 -0.289923 -0.645870 8 6 0 2.905364 -0.449341 -0.590377 9 6 0 3.587101 -1.337250 -1.457654 10 6 0 4.969736 -1.487209 -1.406390 11 6 0 5.731010 -0.759547 -0.483367 12 6 0 5.081057 0.118705 0.385862 13 6 0 3.693502 0.270151 0.337620 14 1 0 3.227325 0.976496 1.013300 15 1 0 5.651617 0.694120 1.109002 16 1 0 6.809016 -0.880159 -0.442403 17 1 0 5.454014 -2.181818 -2.086618 18 1 0 3.025653 -1.933696 -2.167287 19 1 0 1.119348 -1.276440 -2.490929 20 6 0 -2.982259 -0.071388 -0.648285 21 6 0 -3.715266 0.132244 0.544237 22 6 0 -5.107727 0.238193 0.531706 23 6 0 -5.815713 0.154437 -0.668851 24 6 0 -5.109179 -0.039400 -1.862370 25 6 0 -3.721854 -0.149165 -1.852886 26 1 0 -3.202749 -0.273253 -2.796213 27 1 0 -5.640301 -0.097897 -2.807978 28 1 0 -6.897556 0.243475 -0.678631 29 1 0 -5.635539 0.386932 1.469026 30 1 0 -3.203216 0.182131 1.497831 31 1 0 -1.238615 0.960741 1.167058 32 6 0 -0.838874 -1.018695 1.678286 33 8 0 -1.193698 -0.866698 2.828987 34 8 0 -0.477986 -2.205700 1.159457 35 6 0 -0.525740 -3.319383 2.066146 36 1 0 -1.539983 -3.459489 2.446696 37 1 0 -0.210035 -4.183868 1.483102 38 1 0 0.147994 -3.156532 2.910580 39 6 0 0.796328 2.020318 0.086854 40 8 0 0.331711 2.533055 -0.904177 41 8 0 1.217780 2.734675 1.159049 42 6 0 1.195037 4.162798 0.992123 43 1 0 1.550267 4.573367 1.936767 44 1 0 1.849420 4.460404 0.169685 45 1 0 0.181115 4.507520 0.777825 46 1 0 1.234522 0.407003 1.396257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3367175 0.1286906 0.1192063 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2269.1866453077 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.39D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999822 0.009827 0.001388 -0.016043 Ang= 2.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27121639 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002931263 0.003965319 -0.007734658 2 6 0.000224964 -0.001436015 -0.000780340 3 6 0.000212405 0.002112419 -0.003441734 4 6 -0.001552856 -0.000921482 0.003196312 5 1 0.000838962 0.000103439 -0.000230604 6 6 -0.001775416 -0.000050795 -0.003505051 7 6 0.001253805 -0.000426251 0.004806672 8 6 -0.000783213 0.001751362 -0.003905009 9 6 -0.003056105 -0.001464293 -0.000449659 10 6 -0.001369588 -0.001816391 0.000913855 11 6 0.000294507 -0.001467622 0.002900263 12 6 0.001840259 0.000837124 0.001067196 13 6 0.003860321 0.001570812 0.000255583 14 1 -0.001007851 -0.000833026 0.000075845 15 1 -0.000367555 -0.000042982 -0.000464340 16 1 -0.000136790 0.000219930 -0.000510324 17 1 0.000179666 0.000404810 -0.000401829 18 1 0.000547196 0.000484032 0.000416479 19 1 0.000859586 0.000381495 0.000193721 20 6 0.000530145 -0.001954896 0.004331454 21 6 0.003523054 0.001110074 -0.000248100 22 6 0.002267223 0.000550585 -0.001173979 23 6 -0.000630930 0.001147348 -0.002876829 24 6 -0.002272379 0.000398109 -0.000872917 25 6 -0.003273339 -0.000880468 0.000273908 26 1 0.000748509 -0.000065778 -0.000384646 27 1 0.000407327 -0.000183347 0.000398867 28 1 0.000070606 -0.000205552 0.000560576 29 1 -0.000339093 -0.000214012 0.000471886 30 1 -0.000794702 -0.000157991 0.000090511 31 1 -0.000058999 -0.000491893 -0.000157403 32 6 0.001509731 0.000278642 0.003566687 33 8 -0.000717031 0.000411230 -0.001420953 34 8 -0.000289226 -0.000932982 -0.001266909 35 6 -0.000595798 0.000060690 0.000158561 36 1 0.000198267 -0.000177488 0.000602745 37 1 0.000257867 0.000269146 -0.000106572 38 1 -0.000321928 0.000083815 -0.000516908 39 6 -0.007635077 -0.008824426 0.021602951 40 8 0.004603373 0.003407469 -0.008429661 41 8 0.000211755 0.002656819 -0.006409084 42 6 0.000216580 -0.000039115 0.000063189 43 1 -0.000382486 -0.000021312 -0.000310936 44 1 0.000115550 -0.000228574 -0.000636513 45 1 0.000058006 -0.000048523 0.000724198 46 1 -0.000400565 0.000680545 -0.000436501 ------------------------------------------------------------------- Cartesian Forces: Max 0.021602951 RMS 0.002803404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005135991 RMS 0.001107817 Search for a local minimum. Step number 4 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 3.25D-04 DEPred=-1.75D-03 R=-1.86D-01 Trust test=-1.86D-01 RLast= 3.92D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00388 0.00511 0.00839 0.01207 Eigenvalues --- 0.01525 0.01525 0.01673 0.01831 0.02068 Eigenvalues --- 0.02178 0.02186 0.02595 0.02612 0.02686 Eigenvalues --- 0.02694 0.02740 0.02744 0.02777 0.02780 Eigenvalues --- 0.02783 0.02790 0.02791 0.02798 0.02831 Eigenvalues --- 0.02832 0.02868 0.02869 0.02874 0.02875 Eigenvalues --- 0.02887 0.02887 0.02902 0.02902 0.03913 Eigenvalues --- 0.04019 0.04734 0.05162 0.05905 0.06232 Eigenvalues --- 0.06403 0.10263 0.10314 0.10743 0.10744 Eigenvalues --- 0.13188 0.15367 0.15760 0.15986 0.15994 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16042 0.16734 Eigenvalues --- 0.18025 0.21969 0.21994 0.22000 0.22001 Eigenvalues --- 0.22447 0.22546 0.23260 0.23465 0.24316 Eigenvalues --- 0.24793 0.24929 0.24978 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25082 0.25121 0.27020 Eigenvalues --- 0.28762 0.29442 0.29569 0.29667 0.31017 Eigenvalues --- 0.31939 0.31949 0.31964 0.32014 0.32055 Eigenvalues --- 0.32060 0.32098 0.32926 0.33187 0.33192 Eigenvalues --- 0.33198 0.33250 0.33272 0.33639 0.33674 Eigenvalues --- 0.33680 0.33684 0.33697 0.33786 0.40318 Eigenvalues --- 0.43595 0.45480 0.50008 0.50035 0.50147 Eigenvalues --- 0.50415 0.51668 0.52127 0.52321 0.52650 Eigenvalues --- 0.52862 0.54579 0.55083 0.55086 0.56354 Eigenvalues --- 0.56505 0.56563 0.57355 0.57364 0.60060 Eigenvalues --- 0.99527 0.99652 RFO step: Lambda=-2.33729545D-03 EMin= 3.45742153D-03 Quartic linear search produced a step of -0.54831. Iteration 1 RMS(Cart)= 0.06000786 RMS(Int)= 0.00135974 Iteration 2 RMS(Cart)= 0.00313912 RMS(Int)= 0.00014356 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00014354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95266 -0.00048 0.00218 -0.00691 -0.00473 2.94793 R2 2.88639 -0.00127 0.00399 -0.01186 -0.00787 2.87853 R3 2.90344 0.00005 -0.00266 0.00657 0.00391 2.90735 R4 2.06267 0.00067 -0.00235 0.00869 0.00634 2.06901 R5 2.88203 -0.00053 0.00408 -0.01101 -0.00693 2.87511 R6 2.06373 0.00040 -0.00272 0.00927 0.00655 2.07028 R7 2.90240 0.00034 -0.00154 0.00411 0.00258 2.90497 R8 2.56391 -0.00183 0.00349 -0.01046 -0.00696 2.55695 R9 2.78449 0.00073 -0.01314 0.02853 0.01539 2.79988 R10 2.04959 0.00069 0.00033 0.00109 0.00142 2.05102 R11 2.72981 0.00093 -0.00753 0.01383 0.00629 2.73611 R12 2.56517 -0.00216 0.00325 -0.01009 -0.00685 2.55832 R13 2.04974 0.00078 0.00051 0.00072 0.00123 2.05098 R14 2.78534 -0.00005 -0.01303 0.02761 0.01458 2.79992 R15 2.67603 -0.00317 -0.00184 -0.00089 -0.00273 2.67330 R16 2.67248 -0.00328 -0.00033 -0.00478 -0.00510 2.66738 R17 2.62991 -0.00201 0.00024 -0.00469 -0.00445 2.62546 R18 2.04802 0.00081 0.00056 0.00075 0.00131 2.04933 R19 2.64629 -0.00213 -0.00010 -0.00465 -0.00475 2.64154 R20 2.05252 0.00053 -0.00231 0.00810 0.00579 2.05831 R21 2.63840 -0.00258 0.00068 -0.00682 -0.00614 2.63226 R22 2.05131 0.00057 -0.00183 0.00694 0.00511 2.05641 R23 2.63925 -0.00197 -0.00065 -0.00270 -0.00335 2.63590 R24 2.05240 0.00055 -0.00236 0.00828 0.00592 2.05831 R25 2.04649 0.00125 0.00010 0.00259 0.00269 2.04917 R26 2.67306 -0.00324 -0.00051 -0.00427 -0.00478 2.66828 R27 2.67522 -0.00308 -0.00170 -0.00115 -0.00285 2.67237 R28 2.63908 -0.00184 -0.00071 -0.00244 -0.00315 2.63593 R29 2.04756 0.00069 -0.00012 0.00244 0.00232 2.04989 R30 2.63859 -0.00259 0.00064 -0.00674 -0.00610 2.63249 R31 2.05214 0.00058 -0.00233 0.00825 0.00592 2.05806 R32 2.64646 -0.00235 -0.00013 -0.00475 -0.00488 2.64158 R33 2.05138 0.00060 -0.00185 0.00703 0.00518 2.05656 R34 2.62992 -0.00199 0.00019 -0.00456 -0.00437 2.62554 R35 2.05250 0.00054 -0.00231 0.00811 0.00581 2.05830 R36 2.04818 0.00080 0.00039 0.00117 0.00156 2.04974 R37 2.29360 0.00004 -0.00133 0.00314 0.00181 2.29541 R38 2.54125 -0.00089 0.00102 -0.00203 -0.00101 2.54024 R39 2.71533 0.00049 -0.00399 0.00903 0.00504 2.72037 R40 2.06416 0.00057 -0.00267 0.00945 0.00678 2.07094 R41 2.05880 0.00038 -0.00245 0.00870 0.00624 2.06504 R42 2.06448 0.00055 -0.00249 0.00892 0.00643 2.07091 R43 2.28408 0.00100 -0.00049 0.00180 0.00131 2.28539 R44 2.56163 0.00110 -0.00113 0.00441 0.00328 2.56490 R45 2.71747 0.00037 -0.00371 0.00809 0.00438 2.72186 R46 2.05894 0.00045 -0.00240 0.00866 0.00626 2.06521 R47 2.06421 0.00058 -0.00274 0.00964 0.00690 2.07111 R48 2.06387 0.00059 -0.00262 0.00937 0.00675 2.07062 A1 1.98861 -0.00060 0.00101 -0.00192 -0.00090 1.98771 A2 1.89849 -0.00110 0.00562 -0.01683 -0.01119 1.88730 A3 1.86290 0.00044 -0.00006 -0.00281 -0.00286 1.86004 A4 1.91781 0.00146 -0.00101 0.00676 0.00573 1.92354 A5 1.93068 -0.00008 0.00397 -0.01163 -0.00771 1.92298 A6 1.86023 -0.00016 -0.01030 0.02819 0.01788 1.87811 A7 1.98916 -0.00048 0.00057 -0.00072 -0.00015 1.98901 A8 1.86148 -0.00012 -0.00065 -0.00227 -0.00291 1.85857 A9 1.91058 0.00024 0.00828 -0.02076 -0.01247 1.89812 A10 1.91792 0.00047 0.00469 -0.01191 -0.00725 1.91067 A11 1.96530 -0.00003 -0.00055 0.00113 0.00057 1.96587 A12 1.80783 -0.00003 -0.01377 0.03797 0.02420 1.83203 A13 2.04081 0.00084 -0.00166 0.00443 0.00277 2.04358 A14 2.07445 0.00021 0.00269 -0.00508 -0.00240 2.07205 A15 2.16693 -0.00104 -0.00118 0.00110 -0.00009 2.16684 A16 2.09181 0.00070 -0.00452 0.01384 0.00932 2.10112 A17 2.15617 -0.00041 0.00264 -0.00570 -0.00305 2.15312 A18 2.03424 -0.00029 0.00193 -0.00814 -0.00621 2.02803 A19 2.16014 -0.00091 0.00237 -0.00598 -0.00362 2.15652 A20 2.03259 -0.00012 0.00247 -0.00946 -0.00699 2.02560 A21 2.09028 0.00103 -0.00484 0.01537 0.01053 2.10081 A22 2.03115 0.00151 -0.00174 0.00622 0.00448 2.03563 A23 2.08515 -0.00155 0.00277 -0.00895 -0.00617 2.07898 A24 2.16532 0.00003 -0.00139 0.00336 0.00197 2.16729 A25 2.12118 0.00034 -0.00114 0.00579 0.00465 2.12583 A26 2.12153 -0.00103 0.00070 -0.00343 -0.00273 2.11880 A27 2.04046 0.00069 0.00046 -0.00240 -0.00195 2.03851 A28 2.12151 -0.00033 -0.00043 0.00188 0.00145 2.12295 A29 2.09058 0.00031 -0.00011 0.00351 0.00340 2.09398 A30 2.07088 0.00002 0.00058 -0.00550 -0.00492 2.06596 A31 2.10410 -0.00017 0.00060 -0.00183 -0.00123 2.10287 A32 2.08152 0.00036 -0.00190 0.00651 0.00461 2.08613 A33 2.09754 -0.00019 0.00131 -0.00470 -0.00340 2.09414 A34 2.07619 0.00021 -0.00064 0.00175 0.00111 2.07731 A35 2.10251 -0.00006 0.00036 -0.00079 -0.00043 2.10208 A36 2.10448 -0.00015 0.00028 -0.00098 -0.00069 2.10378 A37 2.10505 -0.00032 -0.00028 -0.00018 -0.00045 2.10460 A38 2.09814 -0.00006 0.00134 -0.00436 -0.00302 2.09512 A39 2.07999 0.00038 -0.00106 0.00453 0.00347 2.08346 A40 2.11902 -0.00008 0.00031 0.00073 0.00104 2.12006 A41 2.09595 0.00044 -0.00038 0.00406 0.00368 2.09963 A42 2.06786 -0.00037 0.00009 -0.00483 -0.00474 2.06312 A43 2.11799 0.00022 0.00045 -0.00052 -0.00007 2.11792 A44 2.12253 -0.00068 -0.00073 0.00282 0.00209 2.12463 A45 2.04266 0.00046 0.00028 -0.00232 -0.00205 2.04061 A46 2.11770 -0.00016 0.00055 -0.00003 0.00051 2.11821 A47 2.09867 0.00051 -0.00124 0.00626 0.00503 2.10370 A48 2.06644 -0.00035 0.00068 -0.00618 -0.00550 2.06094 A49 2.10451 -0.00010 -0.00036 0.00053 0.00017 2.10468 A50 2.07975 0.00026 -0.00092 0.00390 0.00298 2.08273 A51 2.09892 -0.00017 0.00128 -0.00443 -0.00315 2.09577 A52 2.07747 0.00007 -0.00068 0.00149 0.00081 2.07828 A53 2.10383 -0.00004 0.00030 -0.00076 -0.00046 2.10337 A54 2.10187 -0.00002 0.00038 -0.00075 -0.00037 2.10150 A55 2.10370 -0.00019 0.00064 -0.00199 -0.00135 2.10235 A56 2.09755 -0.00017 0.00128 -0.00455 -0.00327 2.09428 A57 2.08191 0.00036 -0.00192 0.00652 0.00460 2.08651 A58 2.12030 -0.00009 -0.00041 0.00227 0.00185 2.12215 A59 2.09054 0.00022 0.00012 0.00275 0.00287 2.09341 A60 2.07207 -0.00014 0.00033 -0.00513 -0.00481 2.06726 A61 2.15789 0.00028 0.00148 -0.00290 -0.00146 2.15642 A62 1.96639 -0.00006 0.00164 -0.00547 -0.00387 1.96252 A63 2.15889 -0.00021 -0.00343 0.00843 0.00496 2.16385 A64 2.01725 -0.00049 -0.00216 0.00520 0.00305 2.02029 A65 1.92849 -0.00026 0.00479 -0.01312 -0.00833 1.92016 A66 1.84179 -0.00015 -0.00274 0.00822 0.00548 1.84727 A67 1.93019 -0.00008 0.00457 -0.01214 -0.00757 1.92262 A68 1.93236 0.00006 -0.00262 0.00517 0.00255 1.93491 A69 1.89912 0.00042 -0.00114 0.00597 0.00483 1.90395 A70 1.93182 -0.00001 -0.00287 0.00561 0.00275 1.93456 A71 2.19232 0.00007 0.00500 -0.00307 0.00081 2.19313 A72 1.92511 0.00022 0.00262 0.00615 0.00765 1.93276 A73 2.14658 0.00134 0.00260 0.00920 0.01069 2.15727 A74 2.01155 0.00020 -0.00053 0.00243 0.00191 2.01346 A75 1.84256 -0.00010 -0.00210 0.00670 0.00460 1.84716 A76 1.92676 0.00049 0.00543 -0.01261 -0.00719 1.91958 A77 1.92935 -0.00059 0.00350 -0.01076 -0.00726 1.92209 A78 1.93350 -0.00027 -0.00304 0.00530 0.00226 1.93576 A79 1.93249 0.00017 -0.00248 0.00507 0.00260 1.93509 A80 1.89909 0.00029 -0.00127 0.00597 0.00469 1.90378 D1 -0.69043 0.00026 0.00494 -0.00484 0.00011 -0.69032 D2 -2.80997 0.00005 -0.00088 0.01221 0.01134 -2.79864 D3 1.52801 0.00004 0.01160 -0.02101 -0.00941 1.51860 D4 1.45548 0.00092 0.00859 -0.01002 -0.00144 1.45405 D5 -0.66406 0.00071 0.00277 0.00702 0.00979 -0.65426 D6 -2.60926 0.00070 0.01524 -0.02619 -0.01096 -2.62022 D7 -2.82675 0.00043 -0.00070 0.01313 0.01243 -2.81432 D8 1.33689 0.00022 -0.00652 0.03017 0.02366 1.36056 D9 -0.60831 0.00021 0.00595 -0.00304 0.00291 -0.60539 D10 0.50605 -0.00006 -0.00188 -0.00256 -0.00445 0.50160 D11 -2.69312 -0.00037 -0.00802 0.00912 0.00109 -2.69203 D12 -1.62929 0.00069 -0.00918 0.01565 0.00646 -1.62283 D13 1.45472 0.00038 -0.01531 0.02733 0.01200 1.46673 D14 2.60470 0.00003 0.00169 -0.01606 -0.01434 2.59036 D15 -0.59447 -0.00027 -0.00445 -0.00438 -0.00880 -0.60327 D16 -1.12701 -0.00462 -0.03994 -0.11438 -0.15413 -1.28114 D17 1.80943 0.00415 0.09128 -0.04826 0.04279 1.85223 D18 1.06089 -0.00514 -0.03548 -0.12376 -0.15907 0.90182 D19 -2.28585 0.00364 0.09574 -0.05765 0.03785 -2.24800 D20 -3.12970 -0.00452 -0.03727 -0.11738 -0.15440 2.99909 D21 -0.19325 0.00426 0.09394 -0.05126 0.04252 -0.15073 D22 0.45570 0.00024 -0.00251 0.00380 0.00129 0.45699 D23 -2.73208 0.00019 -0.00561 0.01414 0.00853 -2.72355 D24 2.54365 0.00010 0.00043 -0.00814 -0.00769 2.53596 D25 -0.64413 0.00005 -0.00267 0.00221 -0.00044 -0.64458 D26 -1.73407 0.00034 -0.01394 0.03193 0.01799 -1.71609 D27 1.36133 0.00029 -0.01704 0.04227 0.02523 1.38656 D28 1.82316 -0.00066 -0.01228 -0.00627 -0.01853 1.80463 D29 -1.32439 0.00087 0.01054 0.00598 0.01647 -1.30792 D30 -2.22820 -0.00112 -0.00520 -0.02301 -0.02818 -2.25638 D31 0.90744 0.00040 0.01762 -0.01077 0.00681 0.91425 D32 -0.15712 -0.00060 -0.00811 -0.01365 -0.02170 -0.17881 D33 2.97852 0.00093 0.01471 -0.00140 0.01330 2.99182 D34 3.06962 -0.00000 -0.00186 0.00579 0.00394 3.07356 D35 -0.02304 -0.00011 -0.00321 0.00589 0.00269 -0.02035 D36 -0.02309 0.00001 0.00130 -0.00499 -0.00368 -0.02676 D37 -3.11574 -0.00010 -0.00005 -0.00488 -0.00493 -3.12067 D38 -0.16806 -0.00090 0.01954 -0.06102 -0.04148 -0.20954 D39 2.97052 -0.00090 0.02274 -0.06890 -0.04616 2.92436 D40 2.92377 -0.00090 0.01619 -0.04980 -0.03361 2.89016 D41 -0.22083 -0.00089 0.01940 -0.05768 -0.03830 -0.25913 D42 -0.19204 -0.00024 0.00703 -0.01545 -0.00842 -0.20046 D43 2.97008 0.00008 0.00695 -0.01171 -0.00477 2.96531 D44 2.99700 -0.00036 0.00588 -0.01592 -0.01002 2.98698 D45 -0.12407 -0.00005 0.00581 -0.01218 -0.00637 -0.13044 D46 -0.07650 0.00021 -0.00382 0.01242 0.00860 -0.06789 D47 3.12561 0.00059 0.00244 0.00059 0.00304 3.12865 D48 3.04393 -0.00013 -0.00366 0.00827 0.00460 3.04853 D49 -0.03715 0.00025 0.00261 -0.00356 -0.00096 -0.03811 D50 2.99137 -0.00087 0.02510 -0.07373 -0.04862 2.94275 D51 -0.14232 -0.00102 0.02134 -0.06669 -0.04535 -0.18767 D52 -0.21249 -0.00116 0.01847 -0.06104 -0.04258 -0.25507 D53 2.93700 -0.00131 0.01470 -0.05401 -0.03931 2.89769 D54 3.14059 -0.00011 -0.00097 0.00064 -0.00033 3.14026 D55 -0.02379 -0.00018 0.00109 -0.00538 -0.00429 -0.02808 D56 -0.00855 0.00002 0.00262 -0.00609 -0.00347 -0.01201 D57 3.11025 -0.00004 0.00469 -0.01211 -0.00743 3.10282 D58 -3.13941 0.00012 0.00124 -0.00121 0.00003 -3.13937 D59 -0.02679 0.00013 0.00220 -0.00298 -0.00078 -0.02757 D60 0.00974 -0.00002 -0.00235 0.00548 0.00312 0.01286 D61 3.12235 -0.00001 -0.00140 0.00371 0.00231 3.12466 D62 0.00352 -0.00001 -0.00125 0.00285 0.00161 0.00513 D63 3.13743 -0.00003 -0.00014 -0.00007 -0.00021 3.13722 D64 -3.11553 0.00005 -0.00328 0.00869 0.00541 -3.11012 D65 0.01838 0.00003 -0.00218 0.00577 0.00359 0.02196 D66 0.00069 -0.00001 -0.00051 0.00125 0.00074 0.00143 D67 3.13797 -0.00001 0.00098 -0.00246 -0.00148 3.13649 D68 -3.13314 0.00000 -0.00161 0.00415 0.00254 -3.13061 D69 0.00414 0.00000 -0.00012 0.00043 0.00031 0.00445 D70 0.00051 0.00001 0.00077 -0.00185 -0.00108 -0.00057 D71 -3.14027 0.00001 0.00126 -0.00311 -0.00185 3.14106 D72 -3.13677 0.00002 -0.00072 0.00187 0.00115 -3.13562 D73 0.00563 0.00001 -0.00023 0.00061 0.00038 0.00601 D74 -0.00595 0.00000 0.00071 -0.00164 -0.00093 -0.00688 D75 -3.11902 -0.00001 -0.00022 -0.00005 -0.00027 -3.11929 D76 3.13484 0.00001 0.00023 -0.00040 -0.00017 3.13467 D77 0.02177 -0.00001 -0.00070 0.00119 0.00049 0.02226 D78 -3.13375 0.00005 -0.00018 0.00081 0.00063 -3.13311 D79 -0.02194 0.00006 -0.00062 0.00265 0.00203 -0.01990 D80 0.01072 0.00004 -0.00324 0.00834 0.00510 0.01582 D81 3.12253 0.00006 -0.00368 0.01018 0.00650 3.12903 D82 3.13695 -0.00006 0.00027 -0.00137 -0.00110 3.13585 D83 -0.03051 -0.00012 0.00222 -0.00700 -0.00479 -0.03530 D84 -0.00752 -0.00006 0.00334 -0.00892 -0.00559 -0.01311 D85 3.10820 -0.00012 0.00529 -0.01456 -0.00927 3.09893 D86 -0.00792 0.00000 0.00106 -0.00238 -0.00132 -0.00925 D87 3.13368 0.00000 0.00005 -0.00007 -0.00003 3.13365 D88 -3.12027 -0.00003 0.00153 -0.00439 -0.00286 -3.12313 D89 0.02134 -0.00003 0.00051 -0.00208 -0.00157 0.01977 D90 0.00145 -0.00003 0.00115 -0.00337 -0.00222 -0.00076 D91 -3.13446 -0.00001 -0.00077 0.00151 0.00073 -3.13373 D92 -3.14015 -0.00003 0.00219 -0.00571 -0.00352 3.13951 D93 0.00712 -0.00001 0.00026 -0.00082 -0.00057 0.00655 D94 0.00173 0.00002 -0.00107 0.00282 0.00175 0.00348 D95 -3.13152 0.00005 -0.00223 0.00615 0.00392 -3.12760 D96 3.13766 -0.00000 0.00086 -0.00206 -0.00120 3.13646 D97 0.00441 0.00003 -0.00030 0.00127 0.00097 0.00538 D98 0.00146 0.00003 -0.00124 0.00351 0.00227 0.00373 D99 -3.11453 0.00008 -0.00317 0.00897 0.00580 -3.10873 D100 3.13479 -0.00001 -0.00008 0.00016 0.00007 3.13486 D101 0.01880 0.00005 -0.00201 0.00562 0.00360 0.02239 D102 3.14004 -0.00080 -0.01073 -0.00894 -0.01978 3.12026 D103 -0.00751 0.00073 0.01200 0.00327 0.01537 0.00786 D104 1.04843 0.00016 0.00201 -0.00341 -0.00139 1.04704 D105 3.13796 0.00000 -0.00018 0.00060 0.00042 3.13838 D106 -1.05543 -0.00014 -0.00281 0.00568 0.00287 -1.05256 D107 -3.04249 -0.00377 -0.06632 -0.01571 -0.08269 -3.12518 D108 -0.09965 0.00456 0.06075 0.04664 0.10804 0.00839 D109 3.13268 0.00002 -0.00075 0.00280 0.00204 3.13472 D110 -1.06007 -0.00010 -0.00274 0.00633 0.00359 -1.05648 D111 1.04207 0.00020 0.00159 -0.00146 0.00013 1.04220 Item Value Threshold Converged? Maximum Force 0.005136 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.214687 0.001800 NO RMS Displacement 0.059858 0.001200 NO Predicted change in Energy=-1.984107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095738 0.057257 -0.027929 2 6 0 0.110958 -0.002238 1.530838 3 6 0 1.506179 0.028877 2.136785 4 6 0 2.479536 0.627170 1.411912 5 1 0 3.479548 0.735723 1.819560 6 6 0 2.257047 1.203424 0.102407 7 6 0 1.128161 1.008582 -0.619009 8 6 0 0.879610 1.604010 -1.952793 9 6 0 1.668611 2.665895 -2.453897 10 6 0 1.433498 3.220650 -3.705783 11 6 0 0.394914 2.742195 -4.509766 12 6 0 -0.401834 1.702238 -4.036536 13 6 0 -0.168126 1.144562 -2.779555 14 1 0 -0.798326 0.322690 -2.458235 15 1 0 -1.215987 1.316929 -4.648970 16 1 0 0.208424 3.180425 -5.488219 17 1 0 2.059713 4.040171 -4.055962 18 1 0 2.464342 3.083077 -1.846588 19 1 0 3.069465 1.799859 -0.300311 20 6 0 1.708350 -0.543629 3.488301 21 6 0 0.614045 -0.880991 4.314380 22 6 0 0.804053 -1.410672 5.590706 23 6 0 2.088528 -1.632130 6.082314 24 6 0 3.187478 -1.316885 5.277983 25 6 0 3.001178 -0.786168 4.007548 26 1 0 3.875891 -0.582473 3.399348 27 1 0 4.198165 -1.496158 5.642325 28 1 0 2.235282 -2.052250 7.075452 29 1 0 -0.063808 -1.652197 6.202728 30 1 0 -0.403153 -0.708834 3.979175 31 1 0 -0.388255 -0.936252 1.811244 32 6 0 -0.796203 1.112237 2.076850 33 8 0 -1.910422 0.914977 2.518488 34 8 0 -0.232066 2.328269 1.976937 35 6 0 -1.033145 3.429674 2.443320 36 1 0 -1.273660 3.295860 3.504090 37 1 0 -0.425752 4.325399 2.291983 38 1 0 -1.964784 3.488746 1.869288 39 6 0 0.317844 -1.367733 -0.563714 40 8 0 1.366037 -1.970793 -0.549626 41 8 0 -0.837647 -1.881264 -1.057027 42 6 0 -0.747203 -3.225073 -1.567507 43 1 0 -1.751937 -3.481113 -1.912901 44 1 0 -0.027787 -3.264385 -2.393386 45 1 0 -0.420802 -3.908152 -0.775374 46 1 0 -0.913346 0.366923 -0.318791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559977 0.000000 3 C 2.583823 1.521441 0.000000 4 C 2.842611 2.453662 1.353078 0.000000 5 H 3.914551 3.460542 2.120012 1.085350 0.000000 6 C 2.449887 2.846004 2.466183 1.447886 2.159135 7 C 1.523251 2.584241 2.949089 2.469075 3.398543 8 C 2.590753 3.912358 4.426995 3.851651 4.663073 9 C 3.894129 5.042155 5.296661 4.445051 5.026678 10 C 5.032222 6.289540 6.657950 5.831907 6.394576 11 C 5.233093 6.640892 7.264548 6.624595 7.321289 12 C 4.361475 5.844985 6.674620 6.256489 7.091766 13 C 2.970403 4.469063 5.312104 4.984596 5.884261 14 H 2.603112 4.104276 5.148911 5.080859 6.063855 15 H 4.966026 6.456858 7.423998 7.132107 8.014221 16 H 6.291394 7.707530 8.352073 7.699927 8.371408 17 H 5.995486 7.165965 7.399122 6.459294 6.888910 18 H 4.251281 5.144375 5.110135 4.080384 4.470051 19 H 3.457443 3.918345 3.394066 2.157528 2.407158 20 C 3.914775 2.583879 1.481631 2.505372 2.749287 21 C 4.472651 2.961994 2.523030 3.765491 4.129043 22 C 5.850264 4.352768 3.807210 4.941898 5.097727 23 C 6.645323 5.223338 4.320332 5.202881 5.070773 24 C 6.292839 5.023382 3.808538 4.384864 4.032269 25 C 5.043613 3.886131 2.529639 3.001160 2.707819 26 H 5.142474 4.242962 2.753788 2.713475 2.095342 27 H 7.169016 5.986767 4.675609 5.035732 4.484555 28 H 7.712698 6.281564 5.408614 6.270138 6.078272 29 H 6.462877 4.957768 4.671483 5.883538 6.121249 30 H 4.110069 2.599604 2.753936 4.084805 4.671835 31 H 2.145663 1.095547 2.150890 3.290589 4.213724 32 C 2.517665 1.537245 2.545235 3.377557 4.300000 33 O 3.353297 2.429549 3.550215 4.536416 5.438051 34 O 3.047038 2.397485 2.886911 3.250504 4.041911 35 C 4.330664 3.730900 4.255297 4.610505 5.292527 36 H 4.983870 4.085136 4.502244 5.058220 5.655522 37 H 4.885794 4.426719 4.713444 4.784571 5.325441 38 H 4.429481 4.075564 4.908139 5.305637 6.101013 39 C 1.538504 2.508890 3.264254 3.543395 4.483402 40 O 2.449248 3.127102 3.351884 3.440483 4.171955 41 O 2.384977 3.335811 4.398022 4.836487 5.810469 42 C 3.722169 4.552236 5.421042 5.841965 6.710108 43 H 4.414417 5.237584 6.271786 6.770357 7.686443 44 H 4.079700 5.104938 5.806985 5.992592 6.786102 45 H 4.068164 4.567007 5.262521 5.810794 6.596362 46 H 1.094871 2.146301 3.463846 3.817684 4.899600 6 7 8 9 10 6 C 0.000000 7 C 1.353806 0.000000 8 C 2.506322 1.481651 0.000000 9 C 3.003293 2.530926 1.414647 0.000000 10 C 4.387453 3.809809 2.448120 1.389334 0.000000 11 C 5.206487 4.322159 2.840512 2.419654 1.397844 12 C 4.944625 3.808088 2.448210 2.778511 2.404874 13 C 3.767046 2.523253 1.411516 2.407096 2.780871 14 H 4.082633 2.750373 2.170881 3.402412 3.864659 15 H 5.886462 4.672333 3.426852 3.867682 3.396105 16 H 6.273795 5.410363 3.928717 3.406465 2.163217 17 H 5.037670 4.676641 3.427951 2.146674 1.089213 18 H 2.715631 2.756058 2.170321 1.084459 2.130298 19 H 1.085330 2.120460 2.750367 2.711152 4.036369 20 C 3.849356 4.428993 5.908017 6.753691 8.124050 21 C 4.978449 5.307837 6.747089 7.713759 9.045329 22 C 6.250289 6.672211 8.123939 9.059884 10.405289 23 C 6.620276 7.266595 8.746258 9.566412 10.944651 24 C 5.831315 6.665065 8.132773 8.829012 10.216345 25 C 4.445484 5.304183 6.763111 7.445989 8.832196 26 H 4.084103 5.121393 6.511821 7.048720 8.420921 27 H 6.461143 7.409652 8.849274 9.448287 10.829532 28 H 7.695664 8.354588 9.834393 10.648498 12.028356 29 H 7.124244 7.418668 8.832069 9.827733 11.142941 30 H 5.075699 5.141764 6.494842 7.554165 8.824551 31 H 3.807356 3.462373 4.714699 5.949587 7.143963 32 C 3.637180 3.313846 4.391835 5.386727 6.546435 33 O 4.825810 4.368711 5.315204 6.371797 7.432326 34 O 3.312827 3.214145 4.147668 4.833099 5.988635 35 C 4.611012 4.462151 5.130058 5.644960 6.628687 36 H 5.330631 5.291534 6.105448 6.674685 7.701729 37 H 4.662444 4.678653 5.208460 5.446438 6.375773 38 H 5.115508 4.680720 5.123584 5.706888 6.534647 39 C 3.288628 2.511283 3.328119 4.654838 5.671908 40 O 3.360759 2.989662 3.871008 5.021621 6.075933 41 O 4.520699 3.522424 3.987293 5.376731 6.180901 42 C 5.605865 4.726571 5.110285 6.428480 7.132673 43 H 6.486779 5.488760 5.725828 7.055390 7.633810 44 H 5.604531 4.768949 4.971797 6.168440 6.775944 45 H 5.836916 5.157327 5.784576 7.099380 7.927519 46 H 3.305834 2.160927 2.723057 4.063305 5.012300 11 12 13 14 15 11 C 0.000000 12 C 1.392934 0.000000 13 C 2.421379 1.394856 0.000000 14 H 3.389190 2.133399 1.084376 0.000000 15 H 2.155403 1.089212 2.149986 2.441776 0.000000 16 H 1.088207 2.159823 3.409310 4.284974 2.491165 17 H 2.159221 3.394926 3.870018 4.953866 4.300920 18 H 3.389875 3.862324 3.399728 4.317274 4.951509 19 H 5.075504 5.100865 4.130140 4.668884 6.124472 20 C 8.745904 8.131419 6.757009 6.511162 8.844694 21 C 9.541544 8.800164 7.418798 7.022248 9.408588 22 C 10.928551 10.189610 8.805431 8.387945 10.787555 23 C 11.584266 10.941254 9.556946 9.224762 11.609359 24 C 10.957854 10.428735 9.068776 8.855727 11.174608 25 C 9.580533 9.081847 7.735436 7.581039 9.856105 26 H 9.258764 8.877567 7.583901 7.548437 9.711353 27 H 11.640159 11.183473 9.847129 9.689799 11.963998 28 H 12.672448 12.021932 10.635654 10.282719 12.677725 29 H 11.587866 10.780028 9.408195 8.913584 11.309402 30 H 9.198295 8.370477 7.012185 6.531497 8.899961 31 H 7.355236 6.415477 5.045164 4.470072 6.891758 32 C 6.889052 6.154439 4.896957 4.603302 6.742016 33 O 7.619033 6.772293 5.581896 5.133744 7.212230 34 O 6.530065 6.048354 4.901985 4.900382 6.774478 35 C 7.131437 6.735809 5.766144 5.808075 7.402548 36 H 8.204424 7.756336 6.733088 6.679446 8.389987 37 H 7.031630 6.850672 5.992044 6.222947 7.606064 38 H 6.842357 6.364996 5.507715 5.487439 6.911236 39 C 5.698138 4.690751 3.384928 2.773550 5.123413 40 O 6.232018 5.364240 4.126945 3.686099 5.854962 41 O 5.900592 4.680694 3.545558 2.611962 4.824276 42 C 6.750526 5.522117 4.571444 3.658228 5.508625 43 H 7.076881 5.761921 4.965522 3.959252 5.549281 44 H 6.382534 5.244730 4.428051 3.669475 5.242892 45 H 7.670606 6.489378 5.441554 4.568870 6.552751 46 H 4.991767 3.983257 2.686155 2.142990 4.443484 16 17 18 19 20 16 H 0.000000 17 H 2.493550 0.000000 18 H 4.284871 2.441534 0.000000 19 H 6.083249 4.488153 2.098522 0.000000 20 C 9.833427 8.834625 6.495041 4.658128 0.000000 21 C 10.618408 9.816844 7.556121 5.874642 1.411993 22 C 12.007312 11.151080 8.846676 7.081221 2.447371 23 C 12.671729 11.617249 9.232654 7.312913 2.838710 24 C 12.042079 10.820926 8.404886 6.391039 2.447182 25 C 10.663158 9.444581 7.037767 5.024923 1.414159 26 H 10.324658 8.958180 6.553516 4.473623 2.169713 27 H 12.715246 11.370167 8.947589 6.888586 3.427288 28 H 13.759902 12.690816 10.296934 8.362804 3.926990 29 H 12.653323 11.922798 9.675011 8.001475 3.426015 30 H 10.253386 9.653092 7.519350 6.055297 2.174096 31 H 8.401501 8.073503 6.137756 4.888844 2.713379 32 C 7.906766 7.371597 5.468887 4.589892 3.317660 33 O 8.586566 8.291695 6.549282 5.790330 4.020395 34 O 7.526537 6.676731 4.739166 4.045391 3.781169 35 C 8.031995 7.223514 5.545796 5.197617 4.939121 36 H 9.114358 8.295768 6.530520 5.964413 4.861513 37 H 7.889531 6.823145 5.198440 5.031390 5.449129 38 H 7.677943 7.183957 5.795641 5.736128 5.689742 39 C 6.704362 6.668983 5.105186 4.204098 4.362509 40 O 7.229442 6.993374 5.331978 4.145075 4.296375 41 O 6.808115 7.242355 6.014251 5.421145 5.378790 42 C 7.570708 8.176488 7.084113 6.436046 6.227446 43 H 7.810378 8.700063 7.801922 7.330418 7.055167 44 H 7.153277 7.776783 6.841050 6.294482 6.709019 45 H 8.535501 8.949361 7.638641 6.707387 5.833715 46 H 5.991423 6.024805 4.595697 4.232781 4.711300 21 22 23 24 25 21 C 0.000000 22 C 1.394873 0.000000 23 C 2.421549 1.393054 0.000000 24 C 2.782281 2.405682 1.397862 0.000000 25 C 2.408639 2.779164 2.419346 1.389378 0.000000 26 H 3.400887 3.863179 3.390391 2.131324 1.084676 27 H 3.871405 3.395581 2.159316 1.089207 2.146941 28 H 3.409366 2.159748 1.088284 2.162946 3.406111 29 H 2.149442 1.089077 2.155795 3.396829 3.868199 30 H 1.084755 2.132359 3.388826 3.866427 3.405327 31 H 2.696915 3.991366 4.986054 4.994899 4.041600 32 C 3.311842 4.612274 5.647739 5.658409 4.663865 33 O 3.581014 4.713336 5.931291 6.211650 5.406941 34 O 4.059421 5.302127 6.158250 5.989769 4.927167 35 C 4.979551 6.058901 6.972014 6.955486 6.041183 36 H 4.654684 5.551783 6.498972 6.657767 5.932172 37 H 5.681352 6.730268 7.495357 7.335325 6.388672 38 H 5.632356 6.746829 7.771892 7.826818 6.892592 39 C 4.911258 6.173745 6.882944 6.508671 5.332442 40 O 5.041004 6.191384 6.679769 6.140543 4.984462 41 O 5.653315 6.863599 7.719764 7.526785 6.448700 42 C 6.476443 7.545758 8.312556 8.123030 7.147017 43 H 7.151052 8.192919 9.060429 8.988354 8.056460 44 H 7.147492 8.238564 8.887099 8.542867 7.502542 45 H 6.011673 6.947276 7.648849 7.508493 6.658308 46 H 5.035523 6.405580 7.347218 7.139737 5.947296 26 27 28 29 30 26 H 0.000000 27 H 2.443282 0.000000 28 H 4.285508 2.493191 0.000000 29 H 4.952219 4.301490 2.491487 0.000000 30 H 4.319998 4.955610 4.284045 2.439114 0.000000 31 H 4.564008 6.002159 5.986676 4.461275 2.179877 32 C 5.142907 6.667836 6.647548 5.020096 2.662635 33 O 6.041497 7.272328 6.837925 4.855305 2.653720 34 O 5.231728 6.905668 7.160420 5.807730 3.641734 35 C 6.411704 7.865370 7.886111 6.395168 4.459034 36 H 6.447504 7.581316 7.325952 5.764517 4.125659 37 H 6.619486 8.154503 8.404587 7.152383 5.309485 38 H 7.282128 8.778782 8.686043 6.987253 4.950757 39 C 5.383511 7.320403 7.905820 6.783164 4.646700 40 O 4.880696 6.825429 7.674897 6.909431 5.023207 41 O 6.615404 8.389817 8.695364 7.304474 5.189095 42 C 7.281894 8.912210 9.217998 7.957230 6.100451 43 H 8.264051 9.819633 9.936300 8.488707 6.649910 44 H 7.482454 9.249754 9.810691 8.746063 6.876137 45 H 6.852008 8.266766 8.493211 7.342389 5.730766 46 H 6.136994 8.070534 8.392919 6.879591 4.459827 31 32 33 34 35 31 H 0.000000 32 C 2.105534 0.000000 33 O 2.498847 1.214677 0.000000 34 O 3.272453 1.344235 2.259989 0.000000 35 C 4.458331 2.358168 2.664389 1.439560 0.000000 36 H 4.643322 2.652016 2.654332 2.086468 1.095895 37 H 5.283701 3.241594 3.726464 2.031083 1.092773 38 H 4.697811 2.656400 2.654940 2.088206 1.095880 39 C 2.514991 3.789977 4.435753 4.518599 5.820871 40 O 3.117935 4.591158 5.336307 5.236353 6.624111 41 O 3.053192 4.334046 4.664131 5.224159 6.363703 42 C 4.096767 5.665333 5.931985 6.608181 7.775227 43 H 4.712240 6.158766 6.244032 7.154702 8.200750 44 H 4.819653 6.303038 6.718473 7.100650 8.319549 45 H 3.940031 5.786226 6.027526 6.819369 8.036084 46 H 2.551673 2.511636 3.056906 3.095382 4.126022 36 37 38 39 40 36 H 0.000000 37 H 1.802249 0.000000 38 H 1.785339 1.802021 0.000000 39 C 6.389758 6.412464 5.891967 0.000000 40 O 7.151101 7.136336 6.837549 1.209375 0.000000 41 O 6.913502 7.064574 6.218583 1.357289 2.263116 42 C 8.277730 8.485790 7.639989 2.364665 2.659903 43 H 8.689068 8.965571 7.932793 3.251257 3.723082 44 H 8.908941 8.928375 8.217489 2.657903 2.648693 45 H 8.422528 8.786358 8.005762 2.654078 2.645206 46 H 4.829381 4.766910 3.954617 2.141226 3.273192 41 42 43 44 45 41 O 0.000000 42 C 1.440344 0.000000 43 H 2.031739 1.092860 0.000000 44 H 2.086804 1.095984 1.802922 0.000000 45 H 2.088388 1.095724 1.802291 1.785178 0.000000 46 H 2.367502 3.806485 4.248741 4.274875 4.327509 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.712283 0.501505 0.454078 2 6 0 -0.778044 0.091517 0.664699 3 6 0 -1.534173 -0.175251 -0.628315 4 6 0 -0.805292 -0.567924 -1.698530 5 1 0 -1.296076 -0.833390 -2.629468 6 6 0 0.634631 -0.716844 -1.669960 7 6 0 1.413254 -0.270124 -0.656562 8 6 0 2.885485 -0.429020 -0.605788 9 6 0 3.568783 -1.323207 -1.462969 10 6 0 4.949629 -1.468354 -1.413493 11 6 0 5.708019 -0.730164 -0.500319 12 6 0 5.058704 0.151761 0.360414 13 6 0 3.672366 0.298226 0.313076 14 1 0 3.208972 1.010978 0.986219 15 1 0 5.633318 0.734874 1.078872 16 1 0 6.789045 -0.847926 -0.458965 17 1 0 5.440090 -2.170075 -2.086858 18 1 0 3.011180 -1.934436 -2.164061 19 1 0 1.081463 -1.197626 -2.534327 20 6 0 -3.009767 -0.041653 -0.630720 21 6 0 -3.738577 0.076831 0.572825 22 6 0 -5.128640 0.192572 0.571419 23 6 0 -5.837718 0.205236 -0.627600 24 6 0 -5.136738 0.101149 -1.832511 25 6 0 -3.752435 -0.017489 -1.833926 26 1 0 -3.238927 -0.064884 -2.788172 27 1 0 -5.674987 0.122619 -2.779190 28 1 0 -6.921608 0.302931 -0.627580 29 1 0 -5.658117 0.274617 1.519581 30 1 0 -3.229052 0.053694 1.530187 31 1 0 -1.254889 0.918171 1.202738 32 6 0 -0.830734 -1.097942 1.637085 33 8 0 -1.151898 -0.997279 2.804201 34 8 0 -0.448083 -2.250046 1.059847 35 6 0 -0.444356 -3.407485 1.915799 36 1 0 -1.451827 -3.587457 2.307715 37 1 0 -0.115843 -4.240563 1.289530 38 1 0 0.244426 -3.254822 2.754385 39 6 0 0.756893 2.011407 0.162188 40 8 0 0.415954 2.540149 -0.870663 41 8 0 1.227924 2.694827 1.236106 42 6 0 1.291460 4.125040 1.077847 43 1 0 1.679688 4.512695 2.023017 44 1 0 1.958570 4.380643 0.246696 45 1 0 0.292860 4.526348 0.872029 46 1 0 1.220336 0.333681 1.409306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3381282 0.1289263 0.1189423 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2269.8851223217 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.33D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999862 -0.007193 -0.000902 -0.014946 Ang= -1.90 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999853 -0.016907 -0.002496 0.001104 Ang= -1.96 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27300991 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000961644 -0.000646655 -0.001734925 2 6 -0.001064577 -0.000460470 0.001393724 3 6 0.001307354 -0.001398150 0.002364503 4 6 0.000902364 0.000891953 0.000605148 5 1 0.000242146 -0.000340081 0.000607193 6 6 0.001060021 -0.000175255 -0.001036817 7 6 0.000289006 0.001268061 -0.002028736 8 6 0.000106613 0.000387669 0.000201462 9 6 -0.000642904 -0.001161203 0.002282507 10 6 0.000370021 0.000976536 -0.001128107 11 6 -0.000060249 0.000732963 -0.001113313 12 6 -0.001281302 -0.000608382 -0.000983432 13 6 0.001413524 -0.000791673 0.000750287 14 1 -0.000155747 -0.000167495 0.000341606 15 1 0.001111429 0.000367984 0.001011176 16 1 0.000210551 -0.000492552 0.001040747 17 1 -0.000751553 -0.001152534 0.000718575 18 1 0.000417230 -0.000261022 0.000994036 19 1 -0.000039685 0.000577323 -0.000801766 20 6 0.000227179 -0.000329589 -0.000008133 21 6 0.000466456 0.001355583 -0.000903628 22 6 -0.001200529 -0.000448003 0.000948906 23 6 0.000430959 -0.000597607 0.001168038 24 6 0.000908858 -0.000408867 0.001129130 25 6 -0.001035075 0.000419091 -0.002195636 26 1 0.000050019 0.000318832 -0.000819494 27 1 -0.001324948 0.000327112 -0.000756750 28 1 -0.000167837 0.000509272 -0.001054677 29 1 0.001060311 0.000433595 -0.000993193 30 1 -0.000030462 0.000145705 -0.000465812 31 1 -0.000919240 0.002859105 0.000711883 32 6 -0.001715690 -0.002276965 0.001620421 33 8 0.001210857 0.001430250 -0.000426528 34 8 0.000078245 0.000474545 0.000250273 35 6 -0.001694885 -0.001199693 0.000639316 36 1 0.000175170 0.000952191 -0.001793595 37 1 -0.000717187 -0.001999576 0.000051898 38 1 0.001420283 0.000560641 0.001207361 39 6 -0.000269443 0.000402055 -0.003582946 40 8 -0.001854834 0.000524405 0.000316280 41 8 -0.000038032 0.000419318 0.001426381 42 6 0.001902072 -0.000079154 0.000309122 43 1 0.001656811 0.000817666 0.000753023 44 1 -0.001489761 -0.000717705 0.001282193 45 1 -0.000739737 0.000560998 -0.001745979 46 1 0.001137844 -0.002000219 -0.000551724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582946 RMS 0.001071998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004700695 RMS 0.001002559 Search for a local minimum. Step number 5 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -1.47D-03 DEPred=-1.98D-03 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 7.1352D-01 1.1946D+00 Trust test= 7.40D-01 RLast= 3.98D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00387 0.00516 0.00840 0.01204 Eigenvalues --- 0.01524 0.01525 0.01614 0.01786 0.01834 Eigenvalues --- 0.02175 0.02181 0.02597 0.02612 0.02693 Eigenvalues --- 0.02698 0.02744 0.02745 0.02780 0.02780 Eigenvalues --- 0.02783 0.02790 0.02791 0.02797 0.02831 Eigenvalues --- 0.02832 0.02868 0.02869 0.02874 0.02875 Eigenvalues --- 0.02887 0.02887 0.02902 0.02902 0.04007 Eigenvalues --- 0.04698 0.04766 0.05238 0.06030 0.06323 Eigenvalues --- 0.06509 0.10386 0.10423 0.10744 0.10746 Eigenvalues --- 0.13151 0.15750 0.15846 0.15988 0.15994 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16311 0.16780 Eigenvalues --- 0.17943 0.21963 0.21994 0.22000 0.22001 Eigenvalues --- 0.22535 0.22685 0.23275 0.23463 0.24870 Eigenvalues --- 0.24911 0.24980 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25038 0.25105 0.25809 0.27848 Eigenvalues --- 0.29347 0.29486 0.29566 0.29755 0.31939 Eigenvalues --- 0.31949 0.31963 0.32005 0.32055 0.32058 Eigenvalues --- 0.32092 0.32732 0.33176 0.33188 0.33192 Eigenvalues --- 0.33200 0.33266 0.33274 0.33674 0.33675 Eigenvalues --- 0.33683 0.33694 0.33768 0.35182 0.41893 Eigenvalues --- 0.43595 0.46112 0.49991 0.50014 0.50138 Eigenvalues --- 0.51222 0.51821 0.52283 0.52611 0.52848 Eigenvalues --- 0.53541 0.54769 0.55085 0.55347 0.56352 Eigenvalues --- 0.56556 0.56755 0.57340 0.57364 0.58475 Eigenvalues --- 0.99611 1.00000 RFO step: Lambda=-7.58538343D-04 EMin= 3.24600450D-03 Quartic linear search produced a step of -0.17401. Iteration 1 RMS(Cart)= 0.05141572 RMS(Int)= 0.00072390 Iteration 2 RMS(Cart)= 0.00137913 RMS(Int)= 0.00001137 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94793 0.00318 0.00151 0.00560 0.00711 2.95503 R2 2.87853 0.00086 0.00264 -0.00221 0.00043 2.87895 R3 2.90735 -0.00147 -0.00152 -0.00122 -0.00275 2.90460 R4 2.06901 -0.00147 -0.00185 -0.00014 -0.00199 2.06702 R5 2.87511 0.00171 0.00250 0.00021 0.00272 2.87782 R6 2.07028 -0.00184 -0.00200 -0.00078 -0.00279 2.06750 R7 2.90497 -0.00021 -0.00094 0.00103 0.00010 2.90507 R8 2.55695 0.00056 0.00232 -0.00284 -0.00051 2.55643 R9 2.79988 -0.00435 -0.00685 0.00458 -0.00227 2.79761 R10 2.05102 0.00042 -0.00014 0.00131 0.00117 2.05218 R11 2.73611 -0.00001 -0.00349 0.00505 0.00157 2.73768 R12 2.55832 -0.00020 0.00222 -0.00373 -0.00151 2.55681 R13 2.05098 0.00059 -0.00005 0.00154 0.00149 2.05247 R14 2.79992 -0.00470 -0.00667 0.00373 -0.00295 2.79697 R15 2.67330 -0.00282 -0.00011 -0.00404 -0.00415 2.66915 R16 2.66738 -0.00157 0.00078 -0.00375 -0.00297 2.66441 R17 2.62546 0.00044 0.00085 -0.00104 -0.00019 2.62527 R18 2.04933 0.00076 -0.00005 0.00194 0.00189 2.05122 R19 2.64154 0.00035 0.00079 -0.00098 -0.00019 2.64135 R20 2.05831 -0.00153 -0.00174 -0.00036 -0.00209 2.05622 R21 2.63226 0.00056 0.00128 -0.00152 -0.00023 2.63203 R22 2.05641 -0.00117 -0.00147 0.00003 -0.00144 2.05497 R23 2.63590 -0.00004 0.00038 -0.00091 -0.00054 2.63536 R24 2.05831 -0.00153 -0.00178 -0.00029 -0.00207 2.05625 R25 2.04917 0.00032 -0.00044 0.00173 0.00129 2.05046 R26 2.66828 -0.00183 0.00067 -0.00392 -0.00325 2.66503 R27 2.67237 -0.00258 -0.00004 -0.00381 -0.00385 2.66852 R28 2.63593 0.00003 0.00032 -0.00074 -0.00042 2.63551 R29 2.04989 0.00020 -0.00044 0.00135 0.00091 2.05080 R30 2.63249 0.00051 0.00127 -0.00155 -0.00029 2.63220 R31 2.05806 -0.00150 -0.00177 -0.00023 -0.00200 2.05606 R32 2.64158 0.00031 0.00081 -0.00109 -0.00028 2.64130 R33 2.05656 -0.00118 -0.00149 0.00003 -0.00145 2.05510 R34 2.62554 0.00040 0.00082 -0.00104 -0.00022 2.62533 R35 2.05830 -0.00154 -0.00174 -0.00036 -0.00211 2.05620 R36 2.04974 0.00056 -0.00015 0.00166 0.00152 2.05126 R37 2.29541 -0.00150 -0.00074 -0.00000 -0.00074 2.29467 R38 2.54024 -0.00143 0.00050 -0.00269 -0.00219 2.53805 R39 2.72037 -0.00080 -0.00214 0.00187 -0.00028 2.72010 R40 2.07094 -0.00189 -0.00203 -0.00083 -0.00286 2.06808 R41 2.06504 -0.00205 -0.00186 -0.00146 -0.00332 2.06172 R42 2.07091 -0.00181 -0.00191 -0.00083 -0.00274 2.06817 R43 2.28539 -0.00187 -0.00038 -0.00067 -0.00105 2.28434 R44 2.56490 -0.00222 -0.00093 -0.00140 -0.00232 2.56258 R45 2.72186 -0.00067 -0.00194 0.00174 -0.00020 2.72165 R46 2.06521 -0.00195 -0.00185 -0.00126 -0.00311 2.06210 R47 2.07111 -0.00192 -0.00207 -0.00082 -0.00289 2.06822 R48 2.07062 -0.00183 -0.00201 -0.00073 -0.00273 2.06788 A1 1.98771 -0.00090 0.00048 -0.00067 -0.00021 1.98750 A2 1.88730 0.00162 0.00373 -0.00017 0.00354 1.89085 A3 1.86004 0.00011 0.00048 0.00160 0.00207 1.86212 A4 1.92354 -0.00040 -0.00132 0.00234 0.00106 1.92460 A5 1.92298 0.00094 0.00260 0.00070 0.00333 1.92631 A6 1.87811 -0.00139 -0.00638 -0.00409 -0.01048 1.86763 A7 1.98901 -0.00197 0.00021 -0.00287 -0.00268 1.98633 A8 1.85857 0.00057 0.00030 0.00213 0.00243 1.86100 A9 1.89812 0.00219 0.00480 0.00319 0.00798 1.90609 A10 1.91067 0.00104 0.00275 -0.00105 0.00173 1.91241 A11 1.96587 0.00034 -0.00027 0.00507 0.00485 1.97072 A12 1.83203 -0.00219 -0.00858 -0.00701 -0.01560 1.81643 A13 2.04358 0.00197 -0.00101 0.00763 0.00663 2.05021 A14 2.07205 0.00001 0.00127 -0.00199 -0.00072 2.07133 A15 2.16684 -0.00198 -0.00036 -0.00541 -0.00577 2.16107 A16 2.10112 -0.00033 -0.00306 0.00278 -0.00028 2.10085 A17 2.15312 -0.00058 0.00137 -0.00304 -0.00167 2.15145 A18 2.02803 0.00092 0.00169 0.00043 0.00212 2.03015 A19 2.15652 -0.00085 0.00138 -0.00401 -0.00263 2.15389 A20 2.02560 0.00123 0.00200 0.00114 0.00314 2.02874 A21 2.10081 -0.00038 -0.00337 0.00287 -0.00049 2.10032 A22 2.03563 0.00202 -0.00133 0.00861 0.00728 2.04292 A23 2.07898 0.00020 0.00195 -0.00324 -0.00127 2.07771 A24 2.16729 -0.00223 -0.00079 -0.00524 -0.00601 2.16127 A25 2.12583 -0.00243 -0.00117 -0.00425 -0.00542 2.12041 A26 2.11880 0.00036 0.00070 -0.00003 0.00066 2.11946 A27 2.03851 0.00207 0.00048 0.00430 0.00479 2.04330 A28 2.12295 -0.00082 -0.00039 -0.00225 -0.00264 2.12031 A29 2.09398 -0.00042 -0.00063 -0.00085 -0.00147 2.09250 A30 2.06596 0.00123 0.00104 0.00306 0.00410 2.07006 A31 2.10287 -0.00011 0.00040 -0.00053 -0.00013 2.10274 A32 2.08613 -0.00021 -0.00141 0.00110 -0.00030 2.08583 A33 2.09414 0.00032 0.00101 -0.00057 0.00043 2.09458 A34 2.07731 -0.00008 -0.00040 0.00127 0.00087 2.07818 A35 2.10208 0.00005 0.00019 -0.00055 -0.00036 2.10172 A36 2.10378 0.00003 0.00021 -0.00072 -0.00051 2.10327 A37 2.10460 -0.00038 -0.00001 -0.00080 -0.00081 2.10379 A38 2.09512 0.00043 0.00095 -0.00017 0.00078 2.09590 A39 2.08346 -0.00004 -0.00094 0.00097 0.00003 2.08349 A40 2.12006 -0.00067 -0.00008 -0.00200 -0.00207 2.11799 A41 2.09963 0.00011 -0.00076 0.00168 0.00092 2.10055 A42 2.06312 0.00056 0.00085 0.00033 0.00118 2.06430 A43 2.11792 -0.00002 0.00016 0.00014 0.00029 2.11822 A44 2.12463 -0.00196 -0.00060 -0.00416 -0.00476 2.11987 A45 2.04061 0.00198 0.00044 0.00403 0.00448 2.04509 A46 2.11821 -0.00061 0.00008 -0.00210 -0.00202 2.11619 A47 2.10370 -0.00015 -0.00127 0.00137 0.00010 2.10380 A48 2.06094 0.00076 0.00117 0.00076 0.00193 2.06288 A49 2.10468 -0.00034 -0.00014 -0.00041 -0.00055 2.10412 A50 2.08273 -0.00006 -0.00081 0.00070 -0.00011 2.08263 A51 2.09577 0.00040 0.00095 -0.00029 0.00066 2.09643 A52 2.07828 -0.00014 -0.00036 0.00096 0.00060 2.07888 A53 2.10337 0.00006 0.00018 -0.00054 -0.00036 2.10301 A54 2.10150 0.00008 0.00018 -0.00042 -0.00024 2.10126 A55 2.10235 -0.00010 0.00044 -0.00053 -0.00010 2.10225 A56 2.09428 0.00033 0.00098 -0.00049 0.00048 2.09476 A57 2.08651 -0.00023 -0.00141 0.00102 -0.00039 2.08612 A58 2.12215 -0.00079 -0.00045 -0.00197 -0.00242 2.11973 A59 2.09341 -0.00030 -0.00046 -0.00062 -0.00108 2.09233 A60 2.06726 0.00109 0.00094 0.00254 0.00348 2.07074 A61 2.15642 0.00104 0.00072 0.00198 0.00269 2.15911 A62 1.96252 0.00066 0.00119 -0.00008 0.00109 1.96361 A63 2.16385 -0.00171 -0.00195 -0.00217 -0.00413 2.15972 A64 2.02029 -0.00174 -0.00122 -0.00318 -0.00440 2.01590 A65 1.92016 0.00122 0.00297 0.00123 0.00420 1.92436 A66 1.84727 -0.00142 -0.00182 -0.00422 -0.00605 1.84122 A67 1.92262 0.00112 0.00277 0.00114 0.00392 1.92654 A68 1.93491 -0.00023 -0.00128 -0.00001 -0.00128 1.93363 A69 1.90395 -0.00042 -0.00120 0.00173 0.00054 1.90449 A70 1.93456 -0.00023 -0.00139 0.00002 -0.00137 1.93320 A71 2.19313 0.00060 0.00145 -0.00069 0.00077 2.19390 A72 1.93276 -0.00058 -0.00050 -0.00098 -0.00146 1.93129 A73 2.15727 -0.00003 -0.00103 0.00149 0.00047 2.15774 A74 2.01346 -0.00125 -0.00050 -0.00266 -0.00316 2.01030 A75 1.84716 -0.00116 -0.00147 -0.00353 -0.00500 1.84217 A76 1.91958 0.00130 0.00297 0.00196 0.00494 1.92452 A77 1.92209 0.00108 0.00237 0.00125 0.00363 1.92572 A78 1.93576 -0.00032 -0.00136 -0.00028 -0.00164 1.93412 A79 1.93509 -0.00034 -0.00124 -0.00056 -0.00180 1.93329 A80 1.90378 -0.00052 -0.00122 0.00111 -0.00010 1.90368 D1 -0.69032 0.00032 0.00155 0.01174 0.01329 -0.67703 D2 -2.79864 -0.00018 -0.00225 0.01333 0.01107 -2.78756 D3 1.51860 0.00105 0.00532 0.01889 0.02419 1.54279 D4 1.45405 0.00039 0.00298 0.01417 0.01715 1.47120 D5 -0.65426 -0.00011 -0.00083 0.01576 0.01493 -0.63934 D6 -2.62022 0.00112 0.00674 0.02132 0.02804 -2.59217 D7 -2.81432 -0.00038 -0.00239 0.01015 0.00776 -2.80655 D8 1.36056 -0.00088 -0.00619 0.01174 0.00554 1.36610 D9 -0.60539 0.00035 0.00138 0.01730 0.01866 -0.58674 D10 0.50160 0.00048 0.00018 -0.00921 -0.00905 0.49256 D11 -2.69203 0.00025 -0.00273 -0.00664 -0.00936 -2.70139 D12 -1.62283 -0.00069 -0.00404 -0.01027 -0.01431 -1.63714 D13 1.46673 -0.00092 -0.00695 -0.00769 -0.01463 1.45209 D14 2.59036 0.00070 0.00303 -0.00711 -0.00411 2.58625 D15 -0.60327 0.00046 0.00012 -0.00453 -0.00443 -0.60770 D16 -1.28114 0.00038 0.01414 -0.07728 -0.06311 -1.34424 D17 1.85223 -0.00065 0.02152 -0.10007 -0.07854 1.77369 D18 0.90182 0.00009 0.01642 -0.07669 -0.06025 0.84158 D19 -2.24800 -0.00094 0.02380 -0.09949 -0.07568 -2.32368 D20 2.99909 0.00015 0.01504 -0.07698 -0.06197 2.93712 D21 -0.15073 -0.00088 0.02242 -0.09977 -0.07740 -0.22814 D22 0.45699 0.00047 -0.00102 -0.00499 -0.00602 0.45097 D23 -2.72355 0.00034 -0.00327 0.00098 -0.00227 -2.72582 D24 2.53596 0.00065 0.00148 -0.00489 -0.00346 2.53250 D25 -0.64458 0.00052 -0.00077 0.00108 0.00030 -0.64428 D26 -1.71609 -0.00119 -0.00756 -0.01120 -0.01877 -1.73485 D27 1.38656 -0.00132 -0.00980 -0.00522 -0.01501 1.37155 D28 1.80463 0.00030 -0.00067 -0.02241 -0.02307 1.78155 D29 -1.30792 0.00031 0.00048 -0.01251 -0.01201 -1.31994 D30 -2.25638 -0.00033 0.00325 -0.01991 -0.01662 -2.27301 D31 0.91425 -0.00031 0.00441 -0.01001 -0.00556 0.90869 D32 -0.17881 -0.00025 0.00120 -0.02284 -0.02168 -0.20050 D33 2.99182 -0.00024 0.00235 -0.01294 -0.01062 2.98120 D34 3.07356 -0.00023 -0.00127 0.00484 0.00357 3.07712 D35 -0.02035 -0.00041 -0.00148 0.00022 -0.00126 -0.02161 D36 -0.02676 -0.00015 0.00105 -0.00160 -0.00054 -0.02731 D37 -3.12067 -0.00033 0.00084 -0.00621 -0.00537 -3.12604 D38 -0.20954 -0.00078 0.01342 -0.04566 -0.03224 -0.24177 D39 2.92436 -0.00064 0.01525 -0.04507 -0.02982 2.89454 D40 2.89016 -0.00082 0.01099 -0.03891 -0.02792 2.86224 D41 -0.25913 -0.00068 0.01282 -0.03832 -0.02551 -0.28463 D42 -0.20046 -0.00020 0.00370 -0.00131 0.00240 -0.19806 D43 2.96531 -0.00009 0.00304 -0.00161 0.00144 2.96675 D44 2.98698 -0.00035 0.00361 -0.00581 -0.00219 2.98479 D45 -0.13044 -0.00024 0.00295 -0.00611 -0.00315 -0.13359 D46 -0.06789 -0.00002 -0.00271 0.00552 0.00280 -0.06509 D47 3.12865 0.00015 0.00025 0.00270 0.00295 3.13161 D48 3.04853 -0.00011 -0.00196 0.00581 0.00385 3.05238 D49 -0.03811 0.00005 0.00099 0.00299 0.00400 -0.03411 D50 2.94275 -0.00065 0.01643 -0.04649 -0.03008 2.91267 D51 -0.18767 -0.00085 0.01466 -0.04903 -0.03438 -0.22205 D52 -0.25507 -0.00077 0.01327 -0.04326 -0.02999 -0.28506 D53 2.89769 -0.00097 0.01151 -0.04580 -0.03428 2.86341 D54 3.14026 -0.00013 -0.00025 -0.00310 -0.00336 3.13691 D55 -0.02808 -0.00009 0.00109 -0.00474 -0.00364 -0.03173 D56 -0.01201 0.00005 0.00144 -0.00070 0.00074 -0.01127 D57 3.10282 0.00009 0.00278 -0.00234 0.00045 3.10328 D58 -3.13937 0.00012 0.00039 0.00296 0.00335 -3.13602 D59 -0.02757 0.00017 0.00083 0.00351 0.00434 -0.02322 D60 0.01286 -0.00005 -0.00129 0.00059 -0.00070 0.01216 D61 3.12466 0.00000 -0.00085 0.00114 0.00029 3.12496 D62 0.00513 -0.00003 -0.00068 0.00039 -0.00029 0.00484 D63 3.13722 -0.00002 -0.00001 -0.00037 -0.00038 3.13684 D64 -3.11012 -0.00004 -0.00198 0.00205 0.00007 -3.11005 D65 0.02196 -0.00003 -0.00132 0.00130 -0.00001 0.02195 D66 0.00143 -0.00002 -0.00029 0.00003 -0.00026 0.00117 D67 3.13649 0.00002 0.00057 -0.00044 0.00013 3.13662 D68 -3.13061 -0.00003 -0.00095 0.00078 -0.00017 -3.13078 D69 0.00445 0.00001 -0.00009 0.00031 0.00022 0.00467 D70 -0.00057 0.00003 0.00043 -0.00013 0.00030 -0.00027 D71 3.14106 0.00004 0.00072 -0.00033 0.00039 3.14145 D72 -3.13562 -0.00001 -0.00043 0.00033 -0.00009 -3.13572 D73 0.00601 -0.00000 -0.00014 0.00013 -0.00000 0.00601 D74 -0.00688 0.00002 0.00039 -0.00017 0.00022 -0.00666 D75 -3.11929 -0.00002 -0.00002 -0.00073 -0.00075 -3.12003 D76 3.13467 0.00001 0.00010 0.00003 0.00013 3.13480 D77 0.02226 -0.00003 -0.00031 -0.00053 -0.00084 0.02142 D78 -3.13311 0.00007 -0.00017 0.00223 0.00207 -3.13104 D79 -0.01990 0.00010 -0.00055 0.00357 0.00302 -0.01688 D80 0.01582 -0.00005 -0.00192 0.00171 -0.00021 0.01561 D81 3.12903 -0.00002 -0.00230 0.00304 0.00074 3.12977 D82 3.13585 -0.00009 0.00028 -0.00274 -0.00247 3.13338 D83 -0.03530 -0.00008 0.00154 -0.00483 -0.00329 -0.03858 D84 -0.01311 0.00004 0.00203 -0.00219 -0.00016 -0.01327 D85 3.09893 0.00005 0.00329 -0.00428 -0.00098 3.09794 D86 -0.00925 0.00004 0.00057 -0.00008 0.00049 -0.00876 D87 3.13365 0.00000 0.00002 -0.00006 -0.00004 3.13362 D88 -3.12313 0.00002 0.00098 -0.00140 -0.00041 -3.12354 D89 0.01977 -0.00002 0.00043 -0.00137 -0.00094 0.01883 D90 -0.00076 0.00001 0.00075 -0.00107 -0.00032 -0.00109 D91 -3.13373 -0.00004 -0.00037 -0.00040 -0.00077 -3.13450 D92 3.13951 0.00005 0.00131 -0.00110 0.00020 3.13972 D93 0.00655 -0.00000 0.00018 -0.00043 -0.00025 0.00630 D94 0.00348 -0.00002 -0.00064 0.00060 -0.00005 0.00343 D95 -3.12760 -0.00002 -0.00139 0.00192 0.00053 -3.12706 D96 3.13646 0.00003 0.00048 -0.00008 0.00040 3.13686 D97 0.00538 0.00003 -0.00026 0.00125 0.00098 0.00636 D98 0.00373 -0.00002 -0.00079 0.00106 0.00027 0.00400 D99 -3.10873 -0.00001 -0.00202 0.00316 0.00115 -3.10758 D100 3.13486 -0.00002 -0.00004 -0.00027 -0.00030 3.13456 D101 0.02239 -0.00001 -0.00126 0.00184 0.00058 0.02297 D102 3.12026 -0.00007 0.00004 -0.00895 -0.00890 3.11136 D103 0.00786 -0.00011 0.00113 0.00092 0.00203 0.00989 D104 1.04704 0.00048 0.00088 0.00251 0.00338 1.05042 D105 3.13838 0.00003 -0.00013 0.00069 0.00056 3.13894 D106 -1.05256 -0.00048 -0.00139 -0.00114 -0.00252 -1.05508 D107 -3.12518 0.00065 -0.00666 0.02245 0.01576 -3.10941 D108 0.00839 -0.00034 0.00048 0.00020 0.00071 0.00910 D109 3.13472 -0.00003 -0.00059 0.00155 0.00095 3.13568 D110 -1.05648 -0.00039 -0.00149 0.00020 -0.00128 -1.05777 D111 1.04220 0.00047 0.00048 0.00362 0.00409 1.04629 Item Value Threshold Converged? Maximum Force 0.004701 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.278274 0.001800 NO RMS Displacement 0.051062 0.001200 NO Predicted change in Energy=-4.741068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098228 0.070050 -0.042843 2 6 0 0.111295 0.001791 1.519349 3 6 0 1.508251 0.038188 2.124615 4 6 0 2.484451 0.638130 1.405456 5 1 0 3.483703 0.743927 1.817320 6 6 0 2.265787 1.214297 0.094352 7 6 0 1.138450 1.017269 -0.627391 8 6 0 0.900160 1.611001 -1.962072 9 6 0 1.675220 2.691699 -2.437884 10 6 0 1.455082 3.245327 -3.692875 11 6 0 0.446914 2.744833 -4.521601 12 6 0 -0.335068 1.683978 -4.071036 13 6 0 -0.116363 1.127537 -2.811125 14 1 0 -0.733540 0.289126 -2.505330 15 1 0 -1.124527 1.281529 -4.702536 16 1 0 0.272391 3.181924 -5.501920 17 1 0 2.068434 4.080306 -4.025411 18 1 0 2.446386 3.123182 -1.807525 19 1 0 3.077799 1.812423 -0.308805 20 6 0 1.713546 -0.537603 3.472944 21 6 0 0.623611 -0.847235 4.312613 22 6 0 0.820222 -1.377998 5.587247 23 6 0 2.106608 -1.626165 6.060318 24 6 0 3.200467 -1.337308 5.239561 25 6 0 3.007575 -0.805946 3.970507 26 1 0 3.876006 -0.622683 3.345604 27 1 0 4.211218 -1.537971 5.588935 28 1 0 2.258475 -2.046198 7.051881 29 1 0 -0.043071 -1.598356 6.211711 30 1 0 -0.394031 -0.653154 3.989391 31 1 0 -0.383743 -0.933838 1.795985 32 6 0 -0.813080 1.094118 2.081158 33 8 0 -1.931353 0.879301 2.502834 34 8 0 -0.265664 2.318404 2.008269 35 6 0 -1.093382 3.396572 2.481923 36 1 0 -1.345671 3.245667 3.536082 37 1 0 -0.496755 4.300732 2.352142 38 1 0 -2.016625 3.453653 1.896996 39 6 0 0.304530 -1.351143 -0.590721 40 8 0 1.357498 -1.942973 -0.638031 41 8 0 -0.874733 -1.882773 -0.997666 42 6 0 -0.799915 -3.233429 -1.492044 43 1 0 -1.821619 -3.501781 -1.765645 44 1 0 -0.138506 -3.282374 -2.362659 45 1 0 -0.417951 -3.902281 -0.714751 46 1 0 -0.908356 0.382675 -0.335241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563737 0.000000 3 C 2.585933 1.522878 0.000000 4 C 2.848568 2.459628 1.352806 0.000000 5 H 3.921193 3.465932 2.120119 1.085969 0.000000 6 C 2.454880 2.853529 2.465575 1.448715 2.161755 7 C 1.523477 2.587419 2.944298 2.467374 3.398756 8 C 2.588641 3.915629 4.420919 3.846648 4.659433 9 C 3.885379 5.034000 5.280662 4.432072 5.017090 10 C 5.024556 6.284391 6.643173 5.818080 6.382363 11 C 5.228319 6.643041 7.254278 6.612092 7.308053 12 C 4.361060 5.855031 6.670273 6.247835 7.080921 13 C 2.971147 4.480194 5.309197 4.978283 5.876235 14 H 2.608386 4.122420 5.150241 5.076565 6.056177 15 H 4.967450 6.471232 7.422090 7.123641 8.002083 16 H 6.286145 7.709567 8.341131 7.686088 8.356293 17 H 5.985375 7.156050 7.380741 6.443288 6.875458 18 H 4.236692 5.124824 5.085175 4.062041 4.458294 19 H 3.461855 3.926918 3.396016 2.160953 2.413887 20 C 3.916535 2.583541 1.480430 2.500230 2.741690 21 C 4.481900 2.964057 2.520694 3.757738 4.115629 22 C 5.857988 4.353641 3.803786 4.931714 5.080260 23 C 6.645247 5.220337 4.314842 5.190139 5.051411 24 C 6.285565 5.017584 3.802430 4.372116 4.015407 25 C 5.033751 3.879311 2.523461 2.989733 2.695370 26 H 5.121821 4.230629 2.744782 2.700046 2.087384 27 H 7.156769 5.978442 4.668171 5.021816 4.467820 28 H 7.712346 6.278021 5.402356 6.256101 6.056947 29 H 6.474796 4.960097 4.667894 5.872846 6.102056 30 H 4.126046 2.604883 2.752094 4.077964 4.659028 31 H 2.149738 1.094071 2.152318 3.293954 4.215743 32 C 2.527959 1.537295 2.550580 3.396794 4.319096 33 O 3.354781 2.430982 3.561095 4.556503 5.459952 34 O 3.065057 2.397465 2.891314 3.278694 4.071018 35 C 4.342824 3.728583 4.263204 4.644208 5.331785 36 H 4.997808 4.088116 4.519406 5.099867 5.704007 37 H 4.897819 4.420878 4.716048 4.816478 5.364788 38 H 4.436705 4.072593 4.913448 5.331835 6.132094 39 C 1.537049 2.513994 3.279060 3.562862 4.505011 40 O 2.447912 3.160604 3.402930 3.479648 4.215320 41 O 2.381566 3.295329 4.372338 4.838808 5.815467 42 C 3.717503 4.512809 5.395492 5.845643 6.717190 43 H 4.405887 5.177099 6.225234 6.762912 7.681804 44 H 4.083667 5.090985 5.820100 6.037296 6.841324 45 H 4.061689 4.529137 5.224897 5.790902 6.574308 46 H 1.093821 2.150410 3.465480 3.821835 4.904508 6 7 8 9 10 6 C 0.000000 7 C 1.353005 0.000000 8 C 2.500238 1.480092 0.000000 9 C 2.990603 2.523831 1.412453 0.000000 10 C 4.373261 3.802853 2.444308 1.389232 0.000000 11 C 5.192096 4.315967 2.835877 2.419387 1.397743 12 C 4.933103 3.804530 2.445167 2.779199 2.405297 13 C 3.758186 2.520993 1.409946 2.407422 2.780640 14 H 4.075567 2.749762 2.170589 3.402797 3.865159 15 H 5.874427 4.668802 3.423165 3.867275 3.395630 16 H 6.258071 5.403408 3.923318 3.405373 2.162273 17 H 5.022490 4.668362 3.423405 2.145481 1.088104 18 H 2.700666 2.745593 2.168269 1.085461 2.133576 19 H 1.086119 2.120104 2.741528 2.696912 4.017257 20 C 3.845648 4.422794 5.900634 6.735558 8.107177 21 C 4.973970 5.305193 6.744706 7.694098 9.029298 22 C 6.243520 6.667856 8.119896 9.038594 10.387436 23 C 6.609562 7.256068 8.734615 9.541986 10.921570 24 C 5.818719 6.649592 8.114644 8.803547 10.189962 25 C 4.433533 5.287572 6.743762 7.421332 8.806275 26 H 4.066686 5.095914 6.482007 7.019780 8.388239 27 H 6.445939 7.390120 8.825918 9.420787 10.799455 28 H 7.683625 8.343291 9.821989 10.622782 12.003977 29 H 7.117859 7.416926 8.831782 9.806762 11.126839 30 H 5.072804 5.143296 6.497787 7.535231 8.811049 31 H 3.811830 3.463617 4.716736 5.942179 7.139627 32 C 3.666233 3.339253 4.421545 5.400522 6.565951 33 O 4.850669 4.386460 5.337437 6.379878 7.446665 34 O 3.360116 3.257482 4.197996 4.865661 6.026873 35 C 4.663351 4.506660 5.187635 5.689156 6.681741 36 H 5.386520 5.335833 6.159998 6.717211 7.752549 37 H 4.717557 4.725742 5.272425 5.500073 6.439392 38 H 5.157839 4.718368 5.176428 5.744692 6.583525 39 C 3.301111 2.511204 3.318082 4.651384 5.663449 40 O 3.365965 2.968355 3.820074 4.982028 6.021632 41 O 4.543920 3.549684 4.035688 5.431600 6.244165 42 C 5.630049 4.751139 5.155549 6.490613 7.204370 43 H 6.512132 5.520819 5.795447 7.144157 7.744317 44 H 5.660175 4.809231 5.018407 6.243782 6.849809 45 H 5.834078 5.160619 5.804265 7.129595 7.966541 46 H 3.309280 2.162747 2.725086 4.053093 5.005429 11 12 13 14 15 11 C 0.000000 12 C 1.392810 0.000000 13 C 2.420466 1.394573 0.000000 14 H 3.389589 2.134438 1.085058 0.000000 15 H 2.154860 1.088119 2.148848 2.442428 0.000000 16 H 1.087443 2.158768 3.407641 4.284825 2.490360 17 H 2.158476 3.394303 3.868679 4.953256 4.299611 18 H 3.392233 3.864101 3.399631 4.316333 4.952191 19 H 5.053573 5.081195 4.115015 4.655262 6.102973 20 C 8.734500 8.126738 6.753575 6.512408 8.843211 21 C 9.538213 8.809748 7.429328 7.043970 9.426587 22 C 10.923640 10.197687 8.814054 8.407335 10.804387 23 C 11.568804 10.934494 9.551281 9.225243 11.607496 24 C 10.932805 10.407468 9.049329 8.837705 11.153887 25 C 9.554105 9.057560 7.712839 7.558544 9.831252 26 H 9.219097 8.835178 7.543712 7.504181 9.664570 27 H 11.607555 11.151893 9.818039 9.659505 11.930388 28 H 12.656272 12.014989 10.629738 10.283296 12.676151 29 H 11.589105 10.797863 9.425891 8.945733 11.339492 30 H 9.202744 8.392624 7.035267 6.571496 8.934553 31 H 7.357615 6.424738 5.054327 4.485455 6.905606 32 C 6.921623 6.198864 4.941757 4.657274 6.793425 33 O 7.647159 6.812590 5.620851 5.183123 7.261551 34 O 6.582463 6.112713 4.966590 4.970860 6.844536 35 C 7.200460 6.815371 5.841184 5.887137 7.489381 36 H 8.269852 7.831247 6.803286 6.753850 8.472400 37 H 7.110533 6.937633 6.072330 6.304290 7.699232 38 H 6.911573 6.448007 5.584641 5.571446 7.004841 39 C 5.678829 4.661934 3.354280 2.726499 5.087258 40 O 6.155226 5.273052 4.040128 3.583506 5.751354 41 O 5.964864 4.739045 3.595236 2.647665 4.878655 42 C 6.817068 5.572089 4.607086 3.665999 5.549548 43 H 7.194562 5.866580 5.042967 4.012733 5.656088 44 H 6.428917 5.255648 4.432711 3.623539 5.222689 45 H 7.708710 6.517499 5.457546 4.568770 6.578265 46 H 4.994213 3.997276 2.704085 2.179128 4.464072 16 17 18 19 20 16 H 0.000000 17 H 2.492577 0.000000 18 H 4.286987 2.444985 0.000000 19 H 6.059232 4.469370 2.088764 0.000000 20 C 9.821405 8.813419 6.466974 4.656762 0.000000 21 C 10.615202 9.792385 7.519495 5.869780 1.410274 22 C 12.002609 11.124492 8.808387 7.073816 2.444293 23 C 12.655727 11.588236 9.196451 7.302933 2.834426 24 C 12.015678 10.792208 8.374129 6.381240 2.443645 25 C 10.635376 9.417652 7.009896 5.017301 1.412122 26 H 10.282984 8.928453 6.529170 4.463360 2.167877 27 H 12.680648 11.339851 8.919002 6.876999 3.422941 28 H 13.743206 12.660038 10.258990 8.351045 3.921938 29 H 12.655423 11.895559 9.633196 7.993145 3.422242 30 H 10.258505 9.628418 7.478831 6.050386 2.173005 31 H 8.404131 8.064953 6.119994 4.894320 2.714371 32 C 7.939789 7.383131 5.464711 4.622426 3.314125 33 O 8.615953 8.298356 6.540549 5.819590 4.029146 34 O 7.578794 6.705044 4.750070 4.099219 3.770851 35 C 8.102663 7.267047 5.568129 5.262741 4.933427 36 H 9.181920 8.338400 6.553535 6.033608 4.865792 37 H 7.970546 6.877643 5.229869 5.103896 5.436094 38 H 7.749671 7.221864 5.809574 5.788986 5.685764 39 C 6.683532 6.664014 5.107616 4.216474 4.377276 40 O 7.148387 6.946917 5.312186 4.143769 4.359122 41 O 6.874253 7.306694 6.061789 5.454495 5.338072 42 C 7.641053 8.254459 7.144544 6.472816 6.183532 43 H 7.938296 8.816297 7.880847 7.373429 6.980440 44 H 7.197982 7.864120 6.929718 6.365524 6.709554 45 H 8.577850 8.992456 7.665227 6.711401 5.779370 46 H 5.993708 6.012580 4.575182 4.234892 4.714186 21 22 23 24 25 21 C 0.000000 22 C 1.394654 0.000000 23 C 2.420845 1.392901 0.000000 24 C 2.782012 2.405848 1.397714 0.000000 25 C 2.408740 2.779497 2.419051 1.389262 0.000000 26 H 3.400530 3.864360 3.392259 2.134038 1.085478 27 H 3.870019 3.394768 2.158555 1.088093 2.145676 28 H 3.407915 2.158753 1.087515 2.162031 3.405031 29 H 2.148307 1.088020 2.155183 3.396138 3.867473 30 H 1.085234 2.133765 3.389496 3.866704 3.405088 31 H 2.712135 4.002559 4.986552 4.986739 4.030625 32 C 3.288210 4.590392 5.635445 5.656492 4.666615 33 O 3.575481 4.709582 5.936176 6.224034 5.420990 34 O 4.015230 5.258481 6.132406 5.984943 4.932143 35 C 4.930455 6.008447 6.947859 6.960699 6.057631 36 H 4.607919 5.502422 6.482650 6.676291 5.962805 37 H 5.621408 6.666957 7.460308 7.334449 6.401375 38 H 5.594969 6.708987 7.754925 7.832247 6.905521 39 C 4.939475 6.199512 6.896336 6.509903 5.329962 40 O 5.123290 6.273910 6.747548 6.189463 5.025356 41 O 5.613949 6.818266 7.666119 7.470461 6.396453 42 C 6.435401 7.495588 8.250415 8.056851 7.087251 43 H 7.069015 8.096592 8.955144 8.887024 7.968192 44 H 7.146326 8.230845 8.872998 8.527941 7.492631 45 H 5.974324 6.900743 7.579951 7.424680 6.578234 46 H 5.046002 6.415903 7.350417 7.135768 5.940270 26 27 28 29 30 26 H 0.000000 27 H 2.445947 0.000000 28 H 4.287108 2.492331 0.000000 29 H 4.952340 4.300055 2.490695 0.000000 30 H 4.318403 4.954771 4.284297 2.440345 0.000000 31 H 4.543522 5.988749 5.986911 4.478423 2.211317 32 C 5.151093 6.669031 6.633561 4.990371 2.621053 33 O 6.057362 7.286865 6.841566 4.843569 2.630899 34 O 5.252798 6.909071 7.131553 5.749737 3.573721 35 C 6.449432 7.883021 7.857685 6.321691 4.377423 36 H 6.501256 7.614225 7.304420 5.685096 4.038801 37 H 6.659431 8.168984 8.364351 7.064088 5.218441 38 H 7.310136 8.793904 8.665892 6.930691 4.886389 39 C 5.364769 7.313363 7.918988 6.815792 4.685361 40 O 4.894424 6.861694 7.743201 6.999951 5.113171 41 O 6.559065 8.328811 8.639381 7.262759 5.158854 42 C 7.216860 8.838909 9.152154 7.911645 6.071960 43 H 8.177836 9.712956 9.824187 8.391928 6.578231 44 H 7.468234 9.229891 9.793223 8.738698 6.879435 45 H 6.758721 8.170412 8.421928 7.309205 5.717198 46 H 6.119598 8.061934 8.396297 6.894619 4.476596 31 32 33 34 35 31 H 0.000000 32 C 2.092430 0.000000 33 O 2.486404 1.214286 0.000000 34 O 3.261302 1.343076 2.256132 0.000000 35 C 4.441458 2.353821 2.653165 1.439413 0.000000 36 H 4.628337 2.651343 2.647699 2.088167 1.094382 37 H 5.265246 3.233553 3.713081 2.025161 1.091015 38 H 4.682584 2.655154 2.646054 2.089746 1.094429 39 C 2.518775 3.790421 4.420874 4.532708 5.825469 40 O 3.158276 4.618367 5.352270 5.272276 6.652192 41 O 2.990992 4.283087 4.582466 5.201586 6.326675 42 C 4.033913 5.612096 5.844121 6.584867 7.735338 43 H 4.620284 6.077609 6.117665 7.109007 8.133844 44 H 4.782267 6.273455 6.648824 7.105624 8.306026 45 H 3.888009 5.739097 5.958755 6.792271 7.996760 46 H 2.559404 2.520756 3.057421 3.106789 4.129675 36 37 38 39 40 36 H 0.000000 37 H 1.798759 0.000000 38 H 1.783266 1.798529 0.000000 39 C 6.394085 6.422320 5.887492 0.000000 40 O 7.186955 7.166815 6.850886 1.208819 0.000000 41 O 6.861308 7.042714 6.177413 1.356058 2.261817 42 C 8.219403 8.463644 7.594936 2.361183 2.655004 43 H 8.594352 8.921359 7.863271 3.244410 3.715936 44 H 8.880749 8.936509 8.188166 2.658138 2.646954 45 H 8.367998 8.757937 7.967857 2.654368 2.645183 46 H 4.834780 4.768922 3.955003 2.131311 3.261045 41 42 43 44 45 41 O 0.000000 42 C 1.440237 0.000000 43 H 2.026715 1.091215 0.000000 44 H 2.089047 1.094452 1.799287 0.000000 45 H 2.089761 1.094277 1.798627 1.782687 0.000000 46 H 2.360549 3.798179 4.238998 4.258601 4.329592 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.722814 0.498079 0.450153 2 6 0 -0.774000 0.096788 0.659403 3 6 0 -1.521347 -0.187033 -0.636774 4 6 0 -0.792083 -0.592538 -1.701586 5 1 0 -1.282669 -0.865305 -2.631238 6 6 0 0.648706 -0.740162 -1.668267 7 6 0 1.421360 -0.281750 -0.656591 8 6 0 2.892335 -0.438123 -0.607092 9 6 0 3.564082 -1.364572 -1.435025 10 6 0 4.945299 -1.507365 -1.392395 11 6 0 5.711298 -0.733636 -0.515884 12 6 0 5.070301 0.181763 0.315431 13 6 0 3.683783 0.325842 0.274903 14 1 0 3.224550 1.064249 0.923910 15 1 0 5.650482 0.792480 1.004213 16 1 0 6.791959 -0.849467 -0.480015 17 1 0 5.429247 -2.234341 -2.041450 18 1 0 2.996200 -2.001726 -2.105674 19 1 0 1.101157 -1.230070 -2.525549 20 6 0 -2.995367 -0.050208 -0.651554 21 6 0 -3.735446 0.048221 0.544886 22 6 0 -5.125145 0.164519 0.528490 23 6 0 -5.818876 0.196808 -0.678932 24 6 0 -5.103447 0.112351 -1.876694 25 6 0 -3.719332 -0.006364 -1.863181 26 1 0 -3.190465 -0.037466 -2.810596 27 1 0 -5.629167 0.149785 -2.828621 28 1 0 -6.901963 0.294140 -0.690663 29 1 0 -5.665490 0.230860 1.470516 30 1 0 -3.235475 0.009604 1.507316 31 1 0 -1.251435 0.930558 1.182735 32 6 0 -0.850500 -1.066522 1.661469 33 8 0 -1.163628 -0.932471 2.827003 34 8 0 -0.485186 -2.238773 1.117202 35 6 0 -0.495702 -3.367056 2.010944 36 1 0 -1.502450 -3.525064 2.409901 37 1 0 -0.179984 -4.219603 1.407786 38 1 0 0.197248 -3.201699 2.841758 39 6 0 0.782985 2.006037 0.158670 40 8 0 0.507851 2.532538 -0.894108 41 8 0 1.164400 2.692119 1.264432 42 6 0 1.212990 4.123353 1.111169 43 1 0 1.526982 4.510962 2.081694 44 1 0 1.931345 4.397036 0.332138 45 1 0 0.226162 4.510438 0.839547 46 1 0 1.228022 0.336726 1.406801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3358411 0.1288232 0.1193878 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2269.5203413565 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.32D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 0.004777 0.002455 0.000159 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27366318 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375720 0.000407655 -0.001160924 2 6 -0.000686305 -0.000806024 0.001279038 3 6 0.000404865 -0.001470905 0.002030246 4 6 0.000629462 0.001238569 -0.000567903 5 1 -0.000296477 -0.000182980 0.000424575 6 6 0.001342995 -0.000286609 0.000275517 7 6 -0.000690499 0.001073477 -0.001641380 8 6 0.000320498 -0.000324179 0.001244231 9 6 -0.000128237 -0.000144070 0.001562098 10 6 0.000311977 0.000801297 -0.000995619 11 6 0.000091027 0.000680613 -0.000874014 12 6 -0.001008615 -0.000581967 -0.000704973 13 6 0.000690721 -0.000934656 0.000311611 14 1 -0.000116149 0.000183069 0.000391635 15 1 0.000580331 0.000178324 0.000537771 16 1 0.000110316 -0.000259267 0.000583428 17 1 -0.000377990 -0.000574521 0.000362755 18 1 -0.000211008 -0.000259758 0.000329749 19 1 -0.000337921 -0.000076884 -0.000490438 20 6 0.000006074 0.000353282 -0.001099049 21 6 -0.000257361 0.000943720 -0.000363764 22 6 -0.001001241 -0.000279603 0.000698190 23 6 0.000470855 -0.000455285 0.000934713 24 6 0.000751608 -0.000345875 0.000970330 25 6 -0.000016104 0.000074072 -0.001526955 26 1 -0.000315863 0.000014731 -0.000253996 27 1 -0.000655501 0.000171900 -0.000390696 28 1 -0.000084586 0.000271326 -0.000589200 29 1 0.000538147 0.000225382 -0.000530750 30 1 0.000248718 -0.000154949 -0.000305671 31 1 -0.000428692 0.001080273 0.000410368 32 6 -0.001279885 -0.000984665 -0.001215945 33 8 0.000823795 0.000154634 0.000248705 34 8 0.000274600 0.000813026 0.000532154 35 6 -0.000345016 -0.000458907 0.000167728 36 1 0.000074187 0.000410592 -0.000916874 37 1 -0.000353583 -0.000643222 0.000071009 38 1 0.000697914 0.000141557 0.000615307 39 6 0.000127923 0.000085324 -0.000602867 40 8 -0.000653471 0.000173028 -0.000222506 41 8 0.000339954 0.000001469 0.000579831 42 6 0.000571170 0.000192018 0.000156092 43 1 0.000678714 0.000207847 0.000203706 44 1 -0.000621296 -0.000257488 0.000745393 45 1 -0.000360160 0.000326657 -0.000795545 46 1 0.000515833 -0.000722026 -0.000417111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030246 RMS 0.000655161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003017028 RMS 0.000464736 Search for a local minimum. Step number 6 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 DE= -6.53D-04 DEPred=-4.74D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.2000D+00 6.3051D-01 Trust test= 1.38D+00 RLast= 2.10D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00387 0.00585 0.00951 0.01166 Eigenvalues --- 0.01380 0.01525 0.01527 0.01709 0.01827 Eigenvalues --- 0.02176 0.02180 0.02591 0.02613 0.02692 Eigenvalues --- 0.02697 0.02744 0.02754 0.02779 0.02780 Eigenvalues --- 0.02783 0.02791 0.02792 0.02823 0.02831 Eigenvalues --- 0.02833 0.02868 0.02869 0.02874 0.02875 Eigenvalues --- 0.02887 0.02888 0.02902 0.02902 0.04009 Eigenvalues --- 0.04645 0.04842 0.05227 0.06033 0.06350 Eigenvalues --- 0.06392 0.10342 0.10391 0.10760 0.10766 Eigenvalues --- 0.13232 0.15740 0.15788 0.15980 0.15991 Eigenvalues --- 0.15994 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16228 0.16819 Eigenvalues --- 0.17990 0.21972 0.21988 0.22000 0.22000 Eigenvalues --- 0.22443 0.22760 0.23172 0.23465 0.24872 Eigenvalues --- 0.24895 0.24921 0.24985 0.24996 0.24999 Eigenvalues --- 0.25000 0.25020 0.25104 0.26552 0.28141 Eigenvalues --- 0.29258 0.29375 0.29642 0.29900 0.31781 Eigenvalues --- 0.31939 0.31949 0.31965 0.32054 0.32058 Eigenvalues --- 0.32092 0.32205 0.33030 0.33187 0.33192 Eigenvalues --- 0.33198 0.33254 0.33272 0.33671 0.33675 Eigenvalues --- 0.33683 0.33694 0.33759 0.34265 0.40992 Eigenvalues --- 0.43596 0.45875 0.49981 0.50013 0.50033 Eigenvalues --- 0.50141 0.51760 0.52203 0.52610 0.52756 Eigenvalues --- 0.52875 0.54753 0.55082 0.55095 0.56353 Eigenvalues --- 0.56362 0.56558 0.57364 0.57369 0.59859 Eigenvalues --- 0.99585 0.99773 RFO step: Lambda=-8.83846965D-04 EMin= 1.82314679D-03 Quartic linear search produced a step of 0.78618. Iteration 1 RMS(Cart)= 0.12529192 RMS(Int)= 0.00473890 Iteration 2 RMS(Cart)= 0.00826385 RMS(Int)= 0.00012347 Iteration 3 RMS(Cart)= 0.00003508 RMS(Int)= 0.00012222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95503 0.00097 0.00559 0.00333 0.00888 2.96392 R2 2.87895 -0.00027 0.00034 -0.00662 -0.00631 2.87265 R3 2.90460 -0.00068 -0.00216 -0.00200 -0.00416 2.90044 R4 2.06702 -0.00057 -0.00156 -0.00038 -0.00194 2.06508 R5 2.87782 0.00050 0.00214 -0.00108 0.00102 2.87884 R6 2.06750 -0.00063 -0.00219 -0.00064 -0.00284 2.06466 R7 2.90507 -0.00052 0.00007 -0.00143 -0.00135 2.90372 R8 2.55643 0.00074 -0.00040 -0.00122 -0.00161 2.55483 R9 2.79761 -0.00260 -0.00178 0.00310 0.00132 2.79893 R10 2.05218 -0.00013 0.00092 -0.00021 0.00071 2.05289 R11 2.73768 -0.00036 0.00123 0.00615 0.00743 2.74511 R12 2.55681 0.00030 -0.00119 -0.00278 -0.00393 2.55288 R13 2.05247 -0.00011 0.00117 -0.00020 0.00097 2.05344 R14 2.79697 -0.00302 -0.00232 0.00112 -0.00119 2.79578 R15 2.66915 -0.00103 -0.00326 -0.00404 -0.00729 2.66186 R16 2.66441 -0.00053 -0.00233 -0.00372 -0.00604 2.65837 R17 2.62527 0.00080 -0.00015 0.00117 0.00102 2.62629 R18 2.05122 -0.00006 0.00149 0.00015 0.00164 2.05286 R19 2.64135 0.00038 -0.00015 0.00019 0.00003 2.64138 R20 2.05622 -0.00076 -0.00165 -0.00153 -0.00317 2.05305 R21 2.63203 0.00078 -0.00018 0.00051 0.00032 2.63235 R22 2.05497 -0.00065 -0.00114 -0.00122 -0.00235 2.05261 R23 2.63536 0.00033 -0.00042 0.00043 0.00001 2.63537 R24 2.05625 -0.00080 -0.00162 -0.00164 -0.00327 2.05298 R25 2.05046 0.00003 0.00101 0.00136 0.00237 2.05284 R26 2.66503 -0.00051 -0.00255 -0.00347 -0.00602 2.65902 R27 2.66852 -0.00084 -0.00303 -0.00343 -0.00645 2.66207 R28 2.63551 0.00040 -0.00033 0.00079 0.00047 2.63598 R29 2.05080 -0.00017 0.00071 0.00005 0.00076 2.05156 R30 2.63220 0.00072 -0.00023 0.00033 0.00010 2.63230 R31 2.05606 -0.00078 -0.00157 -0.00151 -0.00308 2.05298 R32 2.64130 0.00037 -0.00022 0.00003 -0.00019 2.64111 R33 2.05510 -0.00065 -0.00114 -0.00122 -0.00236 2.05275 R34 2.62533 0.00076 -0.00017 0.00107 0.00090 2.62623 R35 2.05620 -0.00077 -0.00166 -0.00153 -0.00319 2.05301 R36 2.05126 -0.00010 0.00119 0.00002 0.00121 2.05247 R37 2.29467 -0.00070 -0.00058 -0.00016 -0.00074 2.29393 R38 2.53805 0.00035 -0.00172 -0.00015 -0.00187 2.53617 R39 2.72010 -0.00047 -0.00022 0.00175 0.00153 2.72163 R40 2.06808 -0.00096 -0.00225 -0.00245 -0.00469 2.06339 R41 2.06172 -0.00074 -0.00261 -0.00159 -0.00420 2.05752 R42 2.06817 -0.00091 -0.00216 -0.00236 -0.00451 2.06366 R43 2.28434 -0.00064 -0.00083 -0.00059 -0.00142 2.28292 R44 2.56258 -0.00098 -0.00183 -0.00203 -0.00386 2.55872 R45 2.72165 -0.00053 -0.00016 0.00117 0.00101 2.72266 R46 2.06210 -0.00074 -0.00244 -0.00158 -0.00402 2.05807 R47 2.06822 -0.00096 -0.00227 -0.00238 -0.00465 2.06357 R48 2.06788 -0.00089 -0.00215 -0.00208 -0.00423 2.06365 A1 1.98750 -0.00018 -0.00017 -0.00676 -0.00699 1.98051 A2 1.89085 0.00017 0.00279 -0.00472 -0.00187 1.88897 A3 1.86212 0.00010 0.00163 0.00478 0.00641 1.86852 A4 1.92460 0.00012 0.00084 0.00640 0.00720 1.93180 A5 1.92631 0.00016 0.00262 0.00094 0.00363 1.92994 A6 1.86763 -0.00038 -0.00824 -0.00048 -0.00873 1.85890 A7 1.98633 -0.00069 -0.00211 -0.01211 -0.01431 1.97202 A8 1.86100 0.00033 0.00191 0.00944 0.01140 1.87240 A9 1.90609 0.00032 0.00627 -0.00539 0.00095 1.90705 A10 1.91241 0.00031 0.00136 0.00435 0.00583 1.91824 A11 1.97072 0.00033 0.00381 0.00480 0.00857 1.97929 A12 1.81643 -0.00058 -0.01226 0.00049 -0.01179 1.80464 A13 2.05021 0.00052 0.00521 0.00451 0.00958 2.05979 A14 2.07133 0.00015 -0.00057 -0.00026 -0.00077 2.07056 A15 2.16107 -0.00067 -0.00454 -0.00417 -0.00865 2.15242 A16 2.10085 -0.00049 -0.00022 -0.00008 -0.00030 2.10055 A17 2.15145 -0.00011 -0.00131 -0.00422 -0.00558 2.14587 A18 2.03015 0.00060 0.00167 0.00450 0.00617 2.03633 A19 2.15389 -0.00049 -0.00207 -0.00801 -0.01009 2.14380 A20 2.02874 0.00083 0.00247 0.00627 0.00873 2.03748 A21 2.10032 -0.00035 -0.00039 0.00157 0.00118 2.10150 A22 2.04292 0.00081 0.00573 0.00700 0.01263 2.05555 A23 2.07771 -0.00053 -0.00100 -0.00696 -0.00792 2.06979 A24 2.16127 -0.00029 -0.00473 -0.00025 -0.00494 2.15633 A25 2.12041 -0.00053 -0.00426 -0.00198 -0.00625 2.11415 A26 2.11946 -0.00039 0.00052 -0.00382 -0.00331 2.11616 A27 2.04330 0.00091 0.00376 0.00580 0.00957 2.05287 A28 2.12031 -0.00034 -0.00207 -0.00307 -0.00514 2.11517 A29 2.09250 -0.00030 -0.00116 -0.00287 -0.00403 2.08847 A30 2.07006 0.00064 0.00322 0.00588 0.00910 2.07916 A31 2.10274 -0.00009 -0.00010 -0.00079 -0.00090 2.10184 A32 2.08583 -0.00009 -0.00024 0.00081 0.00058 2.08641 A33 2.09458 0.00019 0.00034 -0.00005 0.00030 2.09487 A34 2.07818 -0.00006 0.00069 0.00168 0.00235 2.08053 A35 2.10172 0.00002 -0.00028 -0.00086 -0.00113 2.10059 A36 2.10327 0.00003 -0.00040 -0.00084 -0.00124 2.10203 A37 2.10379 -0.00023 -0.00064 -0.00142 -0.00206 2.10173 A38 2.09590 0.00025 0.00061 0.00064 0.00126 2.09716 A39 2.08349 -0.00002 0.00002 0.00078 0.00080 2.08429 A40 2.11799 -0.00020 -0.00163 -0.00226 -0.00390 2.11409 A41 2.10055 -0.00018 0.00072 -0.00060 0.00012 2.10067 A42 2.06430 0.00038 0.00093 0.00302 0.00393 2.06823 A43 2.11822 -0.00002 0.00023 0.00018 0.00040 2.11862 A44 2.11987 -0.00077 -0.00374 -0.00510 -0.00884 2.11102 A45 2.04509 0.00079 0.00352 0.00491 0.00844 2.05353 A46 2.11619 -0.00019 -0.00158 -0.00240 -0.00398 2.11221 A47 2.10380 -0.00021 0.00008 -0.00021 -0.00014 2.10366 A48 2.06288 0.00040 0.00152 0.00275 0.00427 2.06714 A49 2.10412 -0.00016 -0.00043 -0.00058 -0.00102 2.10311 A50 2.08263 -0.00006 -0.00009 0.00023 0.00015 2.08277 A51 2.09643 0.00022 0.00052 0.00035 0.00087 2.09730 A52 2.07888 -0.00010 0.00047 0.00102 0.00149 2.08036 A53 2.10301 0.00005 -0.00028 -0.00047 -0.00075 2.10226 A54 2.10126 0.00004 -0.00019 -0.00057 -0.00076 2.10051 A55 2.10225 -0.00007 -0.00008 -0.00072 -0.00081 2.10144 A56 2.09476 0.00019 0.00038 0.00016 0.00054 2.09530 A57 2.08612 -0.00013 -0.00031 0.00054 0.00023 2.08635 A58 2.11973 -0.00028 -0.00190 -0.00232 -0.00422 2.11551 A59 2.09233 -0.00025 -0.00085 -0.00251 -0.00336 2.08896 A60 2.07074 0.00053 0.00273 0.00475 0.00748 2.07822 A61 2.15911 0.00013 0.00211 0.00125 0.00230 2.16141 A62 1.96361 0.00001 0.00086 -0.00058 -0.00079 1.96283 A63 2.15972 -0.00011 -0.00325 0.00271 -0.00160 2.15811 A64 2.01590 -0.00009 -0.00346 0.00050 -0.00296 2.01294 A65 1.92436 0.00046 0.00330 0.00106 0.00435 1.92872 A66 1.84122 -0.00026 -0.00475 -0.00145 -0.00620 1.83502 A67 1.92654 0.00032 0.00308 -0.00013 0.00294 1.92948 A68 1.93363 -0.00015 -0.00101 -0.00012 -0.00113 1.93250 A69 1.90449 -0.00024 0.00042 0.00030 0.00070 1.90519 A70 1.93320 -0.00012 -0.00108 0.00032 -0.00076 1.93244 A71 2.19390 0.00062 0.00060 0.00224 0.00281 2.19670 A72 1.93129 -0.00066 -0.00115 -0.00417 -0.00535 1.92594 A73 2.15774 0.00003 0.00037 0.00231 0.00265 2.16039 A74 2.01030 -0.00019 -0.00248 -0.00096 -0.00344 2.00686 A75 1.84217 -0.00022 -0.00393 -0.00137 -0.00530 1.83686 A76 1.92452 0.00043 0.00388 0.00136 0.00523 1.92975 A77 1.92572 0.00036 0.00285 0.00056 0.00340 1.92912 A78 1.93412 -0.00014 -0.00129 -0.00001 -0.00129 1.93283 A79 1.93329 -0.00016 -0.00142 -0.00044 -0.00185 1.93144 A80 1.90368 -0.00026 -0.00008 -0.00010 -0.00021 1.90347 D1 -0.67703 -0.00002 0.01045 -0.03149 -0.02097 -0.69800 D2 -2.78756 -0.00022 0.00871 -0.03607 -0.02730 -2.81486 D3 1.54279 0.00015 0.01902 -0.03883 -0.01976 1.52303 D4 1.47120 0.00013 0.01348 -0.03137 -0.01785 1.45334 D5 -0.63934 -0.00007 0.01174 -0.03595 -0.02418 -0.66351 D6 -2.59217 0.00030 0.02205 -0.03871 -0.01664 -2.60881 D7 -2.80655 -0.00017 0.00610 -0.03181 -0.02566 -2.83222 D8 1.36610 -0.00037 0.00436 -0.03638 -0.03199 1.33411 D9 -0.58674 -0.00001 0.01467 -0.03914 -0.02445 -0.61119 D10 0.49256 0.00024 -0.00711 0.01828 0.01122 0.50377 D11 -2.70139 0.00010 -0.00736 0.01392 0.00657 -2.69482 D12 -1.63714 0.00006 -0.01125 0.02444 0.01325 -1.62390 D13 1.45209 -0.00008 -0.01150 0.02008 0.00860 1.46069 D14 2.58625 0.00036 -0.00323 0.02050 0.01731 2.60356 D15 -0.60770 0.00022 -0.00348 0.01614 0.01266 -0.59504 D16 -1.34424 -0.00008 -0.04961 -0.13862 -0.18820 -1.53244 D17 1.77369 -0.00041 -0.06175 -0.12096 -0.18268 1.59101 D18 0.84158 -0.00012 -0.04737 -0.14609 -0.19348 0.64809 D19 -2.32368 -0.00045 -0.05950 -0.12843 -0.18796 -2.51164 D20 2.93712 -0.00010 -0.04872 -0.14161 -0.19033 2.74679 D21 -0.22814 -0.00042 -0.06085 -0.12396 -0.18481 -0.41294 D22 0.45097 0.00022 -0.00473 0.03079 0.02607 0.47703 D23 -2.72582 0.00014 -0.00178 0.03294 0.03118 -2.69463 D24 2.53250 0.00041 -0.00272 0.03795 0.03525 2.56775 D25 -0.64428 0.00033 0.00023 0.04011 0.04036 -0.60392 D26 -1.73485 0.00008 -0.01475 0.04420 0.02949 -1.70536 D27 1.37155 0.00000 -0.01180 0.04636 0.03461 1.40616 D28 1.78155 0.00044 -0.01814 0.03679 0.01867 1.80022 D29 -1.31994 -0.00010 -0.00944 -0.05442 -0.06387 -1.38380 D30 -2.27301 0.00003 -0.01307 0.02004 0.00696 -2.26605 D31 0.90869 -0.00051 -0.00437 -0.07117 -0.07557 0.83311 D32 -0.20050 0.00022 -0.01705 0.02807 0.01104 -0.18945 D33 2.98120 -0.00032 -0.00835 -0.06314 -0.07149 2.90971 D34 3.07712 -0.00013 0.00280 -0.00619 -0.00343 3.07369 D35 -0.02161 -0.00017 -0.00099 -0.01235 -0.01335 -0.03496 D36 -0.02731 -0.00006 -0.00043 -0.00857 -0.00901 -0.03631 D37 -3.12604 -0.00011 -0.00422 -0.01473 -0.01892 3.13822 D38 -0.24177 -0.00050 -0.02535 -0.06309 -0.08839 -0.33016 D39 2.89454 -0.00051 -0.02344 -0.06661 -0.09001 2.80453 D40 2.86224 -0.00056 -0.02195 -0.06059 -0.08258 2.77965 D41 -0.28463 -0.00057 -0.02005 -0.06411 -0.08420 -0.36884 D42 -0.19806 -0.00008 0.00189 -0.00717 -0.00533 -0.20339 D43 2.96675 0.00007 0.00113 0.00106 0.00218 2.96892 D44 2.98479 -0.00009 -0.00172 -0.01300 -0.01477 2.97001 D45 -0.13359 0.00006 -0.00248 -0.00478 -0.00726 -0.14086 D46 -0.06509 0.00001 0.00220 0.00289 0.00507 -0.06002 D47 3.13161 0.00017 0.00232 0.00768 0.01003 -3.14155 D48 3.05238 -0.00013 0.00302 -0.00561 -0.00262 3.04976 D49 -0.03411 0.00002 0.00314 -0.00082 0.00234 -0.03177 D50 2.91267 -0.00058 -0.02365 -0.07183 -0.09549 2.81718 D51 -0.22205 -0.00061 -0.02703 -0.07185 -0.09886 -0.32091 D52 -0.28506 -0.00070 -0.02357 -0.07629 -0.09988 -0.38494 D53 2.86341 -0.00073 -0.02695 -0.07632 -0.10325 2.76016 D54 3.13691 -0.00008 -0.00264 -0.00594 -0.00858 3.12833 D55 -0.03173 -0.00008 -0.00286 -0.00864 -0.01150 -0.04322 D56 -0.01127 -0.00006 0.00058 -0.00595 -0.00537 -0.01665 D57 3.10328 -0.00006 0.00035 -0.00865 -0.00829 3.09499 D58 -3.13602 0.00009 0.00264 0.00579 0.00844 -3.12758 D59 -0.02322 0.00020 0.00341 0.01236 0.01579 -0.00743 D60 0.01216 0.00006 -0.00055 0.00579 0.00524 0.01740 D61 3.12496 0.00018 0.00023 0.01236 0.01259 3.13755 D62 0.00484 0.00002 -0.00023 0.00226 0.00202 0.00686 D63 3.13684 -0.00000 -0.00030 -0.00001 -0.00032 3.13651 D64 -3.11005 0.00003 0.00006 0.00505 0.00511 -3.10493 D65 0.02195 0.00001 -0.00001 0.00278 0.00277 0.02472 D66 0.00117 0.00002 -0.00021 0.00177 0.00156 0.00272 D67 3.13662 -0.00001 0.00010 -0.00131 -0.00120 3.13541 D68 -3.13078 0.00004 -0.00013 0.00405 0.00391 -3.12687 D69 0.00467 0.00001 0.00018 0.00097 0.00115 0.00582 D70 -0.00027 -0.00002 0.00024 -0.00193 -0.00169 -0.00196 D71 3.14145 -0.00003 0.00031 -0.00325 -0.00293 3.13852 D72 -3.13572 0.00001 -0.00007 0.00115 0.00107 -3.13465 D73 0.00601 -0.00000 -0.00000 -0.00017 -0.00017 0.00584 D74 -0.00666 -0.00002 0.00018 -0.00193 -0.00174 -0.00840 D75 -3.12003 -0.00013 -0.00059 -0.00832 -0.00890 -3.12893 D76 3.13480 -0.00001 0.00010 -0.00062 -0.00051 3.13429 D77 0.02142 -0.00011 -0.00066 -0.00701 -0.00766 0.01376 D78 -3.13104 0.00003 0.00163 0.00269 0.00432 -3.12672 D79 -0.01688 0.00013 0.00237 0.00924 0.01161 -0.00527 D80 0.01561 0.00005 -0.00016 0.00610 0.00594 0.02155 D81 3.12977 0.00014 0.00058 0.01264 0.01323 -3.14019 D82 3.13338 -0.00004 -0.00194 -0.00373 -0.00567 3.12771 D83 -0.03858 -0.00005 -0.00258 -0.00680 -0.00938 -0.04796 D84 -0.01327 -0.00006 -0.00013 -0.00712 -0.00726 -0.02053 D85 3.09794 -0.00006 -0.00077 -0.01019 -0.01096 3.08698 D86 -0.00876 -0.00000 0.00038 -0.00115 -0.00076 -0.00952 D87 3.13362 0.00000 -0.00003 -0.00010 -0.00012 3.13350 D88 -3.12354 -0.00009 -0.00033 -0.00751 -0.00783 -3.13138 D89 0.01883 -0.00008 -0.00074 -0.00646 -0.00719 0.01164 D90 -0.00109 -0.00002 -0.00025 -0.00295 -0.00319 -0.00428 D91 -3.13450 -0.00001 -0.00061 0.00004 -0.00058 -3.13508 D92 3.13972 -0.00003 0.00016 -0.00401 -0.00384 3.13588 D93 0.00630 -0.00001 -0.00019 -0.00103 -0.00122 0.00508 D94 0.00343 0.00001 -0.00004 0.00194 0.00190 0.00533 D95 -3.12706 0.00004 0.00042 0.00495 0.00536 -3.12170 D96 3.13686 -0.00000 0.00032 -0.00104 -0.00072 3.13614 D97 0.00636 0.00002 0.00077 0.00197 0.00275 0.00911 D98 0.00400 0.00002 0.00021 0.00320 0.00340 0.00740 D99 -3.10758 0.00005 0.00090 0.00636 0.00726 -3.10032 D100 3.13456 -0.00000 -0.00024 0.00020 -0.00005 3.13451 D101 0.02297 0.00002 0.00045 0.00336 0.00382 0.02679 D102 3.11136 0.00026 -0.00700 0.04314 0.03607 -3.13575 D103 0.00989 -0.00029 0.00160 -0.04806 -0.04638 -0.03649 D104 1.05042 0.00011 0.00265 0.00178 0.00446 1.05488 D105 3.13894 0.00002 0.00044 0.00135 0.00179 3.14073 D106 -1.05508 -0.00010 -0.00198 0.00081 -0.00120 -1.05627 D107 -3.10941 0.00030 0.01239 0.01048 0.02287 -3.08654 D108 0.00910 -0.00001 0.00056 0.02770 0.02826 0.03736 D109 3.13568 -0.00000 0.00075 0.00315 0.00390 3.13958 D110 -1.05777 -0.00007 -0.00101 0.00306 0.00203 -1.05574 D111 1.04629 0.00013 0.00321 0.00418 0.00741 1.05370 Item Value Threshold Converged? Maximum Force 0.003017 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.746315 0.001800 NO RMS Displacement 0.127091 0.001200 NO Predicted change in Energy=-6.853765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093220 0.092824 -0.082298 2 6 0 0.079386 0.032064 1.484899 3 6 0 1.475591 0.059450 2.093716 4 6 0 2.460116 0.670800 1.397479 5 1 0 3.454757 0.768017 1.823371 6 6 0 2.251957 1.259563 0.085908 7 6 0 1.133489 1.049557 -0.642051 8 6 0 0.904973 1.640824 -1.978833 9 6 0 1.594865 2.797643 -2.391088 10 6 0 1.392711 3.345099 -3.652393 11 6 0 0.487490 2.759013 -4.541668 12 6 0 -0.212495 1.621021 -4.147476 13 6 0 -0.011167 1.071275 -2.881739 14 1 0 -0.564691 0.176580 -2.611163 15 1 0 -0.921938 1.154546 -4.825220 16 1 0 0.326161 3.191178 -5.525045 17 1 0 1.935628 4.240836 -3.940864 18 1 0 2.277547 3.289870 -1.704236 19 1 0 3.060669 1.867045 -0.311235 20 6 0 1.679497 -0.547159 3.429452 21 6 0 0.599451 -0.782368 4.300130 22 6 0 0.802322 -1.337892 5.563453 23 6 0 2.083793 -1.683236 5.986398 24 6 0 3.165547 -1.471294 5.127206 25 6 0 2.965954 -0.916801 3.868605 26 1 0 3.816345 -0.797360 3.203607 27 1 0 4.168547 -1.752624 5.435625 28 1 0 2.240149 -2.121378 6.968009 29 1 0 -0.050505 -1.500745 6.216450 30 1 0 -0.411998 -0.516803 4.008489 31 1 0 -0.432496 -0.890287 1.769427 32 6 0 -0.844527 1.133767 2.026852 33 8 0 -1.964282 0.929914 2.448907 34 8 0 -0.256654 2.340244 2.030303 35 6 0 -1.066804 3.419063 2.534338 36 1 0 -1.353098 3.230392 3.571007 37 1 0 -0.437211 4.304539 2.463549 38 1 0 -1.968270 3.536567 1.929274 39 6 0 0.320761 -1.328171 -0.615918 40 8 0 1.393918 -1.846955 -0.812451 41 8 0 -0.864690 -1.949056 -0.822250 42 6 0 -0.766502 -3.319002 -1.257482 43 1 0 -1.795294 -3.657934 -1.370712 44 1 0 -0.231669 -3.382314 -2.207425 45 1 0 -0.242270 -3.920969 -0.512256 46 1 0 -0.909929 0.387088 -0.400567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568436 0.000000 3 C 2.578198 1.523416 0.000000 4 C 2.850614 2.466476 1.351956 0.000000 5 H 3.922677 3.471213 2.119494 1.086345 0.000000 6 C 2.459618 2.860768 2.464611 1.452649 2.169590 7 C 1.520139 2.582701 2.929466 2.462332 3.397919 8 C 2.579165 3.907320 4.405907 3.841732 4.660467 9 C 3.860245 4.996838 5.255987 4.430052 5.033910 10 C 5.001155 6.252424 6.619678 5.813127 6.393542 11 C 5.210566 6.627392 7.231343 6.597375 7.299484 12 C 4.353679 5.859491 6.651363 6.228347 7.058851 13 C 2.967344 4.489509 5.290501 4.957755 5.851723 14 H 2.614386 4.148909 5.129557 5.046080 6.014221 15 H 4.965189 6.486927 7.403990 7.098894 7.969230 16 H 6.267181 7.692869 8.317117 7.669903 8.346199 17 H 5.957264 7.113249 7.356071 6.443458 6.898886 18 H 4.197984 5.061205 5.050068 4.063680 4.493281 19 H 3.464972 3.934629 3.400539 2.170569 2.433046 20 C 3.906180 2.584016 1.481128 2.494334 2.731434 21 C 4.497545 2.976456 2.518837 3.741545 4.085439 22 C 5.867221 4.362799 3.800648 4.913091 5.045640 23 C 6.629166 5.217604 4.308112 5.171197 5.021850 24 C 6.246967 5.005085 3.794890 4.358562 4.001685 25 C 4.988145 3.861952 2.514852 2.980405 2.694536 26 H 5.044925 4.196041 2.728573 2.693872 2.118066 27 H 7.103623 5.959411 4.658753 5.009825 4.462231 28 H 7.695377 6.274607 5.394375 6.235017 6.024216 29 H 6.498796 4.975333 4.664773 5.851607 6.060799 30 H 4.166705 2.628919 2.749802 4.059164 4.623559 31 H 2.161428 1.092570 2.155913 3.307952 4.226538 32 C 2.532083 1.536580 2.557651 3.395750 4.319610 33 O 3.367645 2.431466 3.566034 4.554991 5.457426 34 O 3.104254 2.395430 2.864736 3.250900 4.035999 35 C 4.388201 3.726505 4.236145 4.613520 5.289427 36 H 5.028202 4.078377 4.498749 5.080978 5.677411 37 H 4.949873 4.413465 4.670800 4.768130 5.297568 38 H 4.489491 4.083125 4.896689 5.301512 6.089771 39 C 1.534845 2.514345 3.255955 3.553378 4.490665 40 O 2.446974 3.246002 3.476616 3.515631 4.246492 41 O 2.373688 3.184188 4.244275 4.779663 5.747993 42 C 3.709546 4.412009 5.260366 5.777404 6.634336 43 H 4.392571 5.028422 6.043169 6.671532 7.573259 44 H 4.086355 5.038649 5.767173 6.055475 6.860197 45 H 4.050673 4.440559 5.058248 5.659887 6.411689 46 H 1.092792 2.158650 3.466915 3.830231 4.913399 6 7 8 9 10 6 C 0.000000 7 C 1.350925 0.000000 8 C 2.494571 1.479461 0.000000 9 C 2.988808 2.515513 1.408593 0.000000 10 C 4.366081 3.794584 2.437877 1.389772 0.000000 11 C 5.174569 4.306573 2.827147 2.419249 1.397759 12 C 4.911794 3.798191 2.439701 2.781347 2.407122 13 C 3.736859 2.515335 1.406747 2.408407 2.781197 14 H 4.047289 2.742864 2.168816 3.403246 3.867181 15 H 5.848403 4.662050 3.417014 3.867695 3.395827 16 H 6.238800 5.392769 3.913341 3.403846 2.160566 17 H 5.020254 4.659384 3.416412 2.144931 1.086425 18 H 2.706920 2.730587 2.163033 1.086327 2.140398 19 H 1.086634 2.119375 2.734792 2.709314 4.016225 20 C 3.843337 4.407353 5.885296 6.713684 8.086065 21 C 4.965876 5.297764 6.737254 7.653740 8.994880 22 C 6.233114 6.657166 8.109832 9.000305 10.354264 23 C 6.595765 7.232397 8.711137 9.513128 10.893486 24 C 5.805765 6.615760 8.080302 8.787242 10.169659 25 C 4.422120 5.250763 6.706835 7.406804 8.786598 26 H 4.049480 5.039633 6.424836 7.011393 8.368913 27 H 6.431645 7.348601 8.782972 9.412025 10.783512 28 H 7.667738 8.318205 9.797084 10.592726 11.974701 29 H 7.106628 7.412484 8.828650 9.760793 11.088694 30 H 5.063474 5.144855 6.499061 7.481152 8.767005 31 H 3.829148 3.468505 4.716440 5.917846 7.118006 32 C 3.656679 3.323053 4.400383 5.313879 6.492230 33 O 4.844492 4.377730 5.323805 6.291382 7.370779 34 O 3.352860 3.277170 4.232226 4.815187 6.001931 35 C 4.655365 4.532692 5.236292 5.632980 6.658103 36 H 5.387625 5.356213 6.198898 6.665158 7.728528 37 H 4.707088 4.765161 5.350850 5.474264 6.455532 38 H 5.137417 4.734748 5.207943 5.648669 6.518272 39 C 3.304307 2.512926 3.318701 4.668716 5.675272 40 O 3.345704 2.913184 3.710003 4.909661 5.917998 41 O 4.564370 3.607890 4.166130 5.571519 6.413552 42 C 5.646153 4.803439 5.283375 6.653906 7.403245 43 H 6.533281 5.591886 5.978135 7.362664 8.025703 44 H 5.742368 4.894439 5.155204 6.446846 7.069980 45 H 5.780734 5.159040 5.865199 7.214210 8.082659 46 H 3.315930 2.161651 2.712314 4.005863 4.962494 11 12 13 14 15 11 C 0.000000 12 C 1.392979 0.000000 13 C 2.419191 1.394577 0.000000 14 H 3.391592 2.137922 1.086314 0.000000 15 H 2.154345 1.086391 2.147919 2.446650 0.000000 16 H 1.086197 2.157137 3.405120 4.286272 2.489051 17 H 2.157282 3.394193 3.867541 4.953572 4.298017 18 H 3.396636 3.867142 3.398071 4.312007 4.953469 19 H 5.031245 5.048849 4.083739 4.614171 6.061755 20 C 8.711510 8.104966 6.731182 6.484535 8.820594 21 C 9.525299 8.820294 7.442318 7.073950 9.451893 22 C 10.908585 10.202312 8.819701 8.425360 10.821730 23 C 11.537848 10.903507 9.519456 9.186481 11.574909 24 C 10.888279 10.343757 8.983283 8.747143 11.074898 25 C 9.507213 8.988918 7.640867 7.459781 9.746219 26 H 9.149774 8.724594 7.427859 7.345310 9.524880 27 H 11.552118 11.063944 9.727434 9.532899 11.817344 28 H 12.623894 11.982280 10.596178 10.242474 12.641627 29 H 11.583267 10.825093 9.454833 9.000253 11.389839 30 H 9.200284 8.433852 7.082224 6.657618 9.004880 31 H 7.348040 6.431548 5.065431 4.510570 6.921724 32 C 6.896459 6.225690 4.979223 4.744016 6.852541 33 O 7.630526 6.859932 5.678946 5.303835 7.351861 34 O 6.627210 6.219661 5.079242 5.130256 6.989039 35 C 7.274707 6.972047 5.996696 6.102621 7.701436 36 H 8.332195 7.966558 6.935452 6.940214 8.659773 37 H 7.233035 7.138447 6.261598 6.542858 7.955097 38 H 6.964800 6.609006 5.749239 5.820232 7.238233 39 C 5.669602 4.631846 3.316846 2.651283 5.042461 40 O 5.995300 5.072457 3.843474 3.341588 5.520373 41 O 6.150478 4.922189 3.753985 2.794376 5.065511 42 C 7.021441 5.750027 4.741653 3.753967 5.724120 43 H 7.512874 6.171146 5.275579 4.213858 5.988017 44 H 6.609219 5.366333 4.509743 3.597170 5.283221 45 H 7.835233 6.627924 5.530856 4.615114 6.695108 46 H 4.972678 4.006037 2.726187 2.247273 4.490734 16 17 18 19 20 16 H 0.000000 17 H 2.490340 0.000000 18 H 4.291414 2.454333 0.000000 19 H 6.034458 4.480492 2.139664 0.000000 20 C 9.797433 8.792727 6.437018 4.661411 0.000000 21 C 10.601784 9.743302 7.446579 5.860177 1.407091 22 C 11.987243 11.078747 8.741383 7.062840 2.438987 23 C 12.623886 11.561449 9.160522 7.295133 2.827030 24 C 11.969596 10.787540 8.374116 6.382175 2.438184 25 C 10.587005 9.415445 7.016163 5.022931 1.408709 26 H 10.211718 8.942258 6.569648 4.474843 2.163267 27 H 12.623051 11.350156 8.943167 6.881555 3.416613 28 H 13.709960 12.632260 10.222076 8.340753 3.913296 29 H 12.649851 11.835603 9.545003 7.976972 3.416079 30 H 10.255841 9.557127 7.372898 6.033421 2.170382 31 H 8.393047 8.033919 6.073251 4.912661 2.708124 32 C 7.914202 7.279888 5.321386 4.610305 3.341182 33 O 8.599032 8.185394 6.388357 5.809194 4.052202 34 O 7.625421 6.638763 4.612021 4.087952 3.747452 35 C 8.182050 7.184577 5.400638 5.248055 4.906559 36 H 9.249844 8.262259 6.404164 6.034224 4.846294 37 H 8.101849 6.830149 5.076406 5.086843 5.380743 38 H 7.807085 7.084838 5.593766 5.753035 5.677461 39 C 6.672636 6.684078 5.132226 4.220111 4.338336 40 O 6.980791 6.865975 5.288010 4.101594 4.445758 41 O 7.067986 7.475446 6.172350 5.498383 5.149288 42 C 7.860563 8.464820 7.289925 6.514423 5.969369 43 H 8.286700 9.105824 8.060474 7.431572 6.692732 44 H 7.384347 8.112607 7.146145 6.480031 6.592802 45 H 8.719737 9.116669 7.730879 6.667153 5.532887 46 H 5.970855 5.956699 4.503964 4.238384 4.716672 21 22 23 24 25 21 C 0.000000 22 C 1.394901 0.000000 23 C 2.420400 1.392951 0.000000 24 C 2.782719 2.406853 1.397613 0.000000 25 C 2.409279 2.780491 2.418817 1.389739 0.000000 26 H 3.398676 3.865926 3.395650 2.139616 1.086119 27 H 3.869005 3.394086 2.157398 1.086406 2.144850 28 H 3.406232 2.157308 1.086267 2.160446 3.403542 29 H 2.147275 1.086388 2.154404 3.395632 3.866832 30 H 1.085637 2.136978 3.391411 3.867999 3.404428 31 H 2.735145 4.014942 4.974266 4.955620 3.994586 32 C 3.305214 4.618307 5.673497 5.699056 4.702835 33 O 3.596062 4.743147 5.977400 6.265320 5.452810 34 O 3.954205 5.208960 6.108745 5.985824 4.936892 35 C 4.852468 5.941194 6.919280 6.967880 6.069854 36 H 4.521759 5.429999 6.464524 6.704160 5.995163 37 H 5.506752 6.556132 7.390492 7.309937 6.388905 38 H 5.555839 6.681600 7.754084 7.852485 6.923876 39 C 4.954099 6.198114 6.842874 6.410676 5.222760 40 O 5.282330 6.423495 6.835721 6.209615 5.024816 41 O 5.453774 6.627945 7.424412 7.201881 6.143575 42 C 6.259983 7.274006 7.954477 7.722647 6.780750 43 H 6.794272 7.759693 8.548322 8.462522 7.591689 44 H 7.056823 8.101564 8.682567 8.306015 7.295320 45 H 5.806752 6.684138 7.256068 7.029769 6.205616 46 H 5.073698 6.440256 7.351322 7.114729 5.911720 26 27 28 29 30 26 H 0.000000 27 H 2.453259 0.000000 28 H 4.290471 2.490562 0.000000 29 H 4.952222 4.298085 2.489403 0.000000 30 H 4.313402 4.954329 4.285710 2.444159 0.000000 31 H 4.485327 5.945943 5.973598 4.504952 2.270090 32 C 5.180515 6.714306 6.672798 5.012370 2.615023 33 O 6.080189 7.329945 6.885486 4.874939 2.633414 34 O 5.273568 6.923164 7.107815 5.685026 3.478515 35 C 6.486239 7.910292 7.828784 6.228589 4.253578 36 H 6.563605 7.667843 7.286459 5.574833 3.888255 37 H 6.683547 8.169178 8.291611 6.923519 5.062885 38 H 7.339525 8.827829 8.666717 6.887104 4.814033 39 C 5.204771 7.183787 7.863153 6.844623 4.751883 40 O 4.806092 6.837099 7.831154 7.184126 5.317152 41 O 6.280606 8.033247 8.387959 7.099801 5.058885 42 C 6.874771 8.462029 8.839285 7.725178 5.975654 43 H 7.784457 9.247909 9.390424 8.078538 6.380910 44 H 7.235169 8.968501 9.585845 8.633353 6.846989 45 H 6.327474 7.715848 8.084262 7.153303 5.661651 46 H 6.060582 8.026857 8.397101 6.934511 4.528215 31 32 33 34 35 31 H 0.000000 32 C 2.081545 0.000000 33 O 2.474104 1.213894 0.000000 34 O 3.245813 1.342086 2.253942 0.000000 35 C 4.422435 2.351495 2.647381 1.440224 0.000000 36 H 4.590554 2.653092 2.631512 2.090054 1.091899 37 H 5.240996 3.226516 3.704086 2.019594 1.088791 38 H 4.688409 2.654386 2.657945 2.090700 1.092040 39 C 2.539490 3.795163 4.439991 4.559951 5.863930 40 O 3.304103 4.685828 5.442883 5.323370 6.707243 41 O 2.832768 4.197807 4.494223 5.186989 6.334370 42 C 3.895176 5.533542 5.764138 6.564795 7.737544 43 H 4.401995 5.950444 5.972135 7.064874 8.115664 44 H 4.697433 6.220906 6.578654 7.120858 8.333096 45 H 3.798328 5.688597 5.938424 6.757781 7.989847 46 H 2.562909 2.540505 3.086393 3.186018 4.222694 36 37 38 39 40 36 H 0.000000 37 H 1.794186 0.000000 38 H 1.779739 1.794261 0.000000 39 C 6.411914 6.464136 5.948389 0.000000 40 O 7.248466 7.205976 6.914020 1.208069 0.000000 41 O 6.809254 7.077193 6.235449 1.354018 2.260936 42 C 8.158000 8.489574 7.654964 2.357361 2.651865 43 H 8.489120 8.941304 7.917112 3.236541 3.709767 44 H 8.853008 8.997108 8.246148 2.656610 2.635491 45 H 8.309569 8.749423 8.034612 2.655250 2.658715 46 H 4.904506 4.875760 4.058011 2.122048 3.235477 41 42 43 44 45 41 O 0.000000 42 C 1.440770 0.000000 43 H 2.021657 1.089086 0.000000 44 H 2.091328 1.091992 1.794709 0.000000 45 H 2.090919 1.092038 1.793883 1.778724 0.000000 46 H 2.374329 3.806570 4.252912 4.234757 4.360918 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.740548 0.487128 0.475289 2 6 0 -0.750575 0.045677 0.679406 3 6 0 -1.484497 -0.196189 -0.633475 4 6 0 -0.755483 -0.569298 -1.709168 5 1 0 -1.246251 -0.812758 -2.647262 6 6 0 0.690292 -0.706214 -1.674857 7 6 0 1.444290 -0.257680 -0.647578 8 6 0 2.917048 -0.388618 -0.596165 9 6 0 3.588464 -1.364539 -1.358342 10 6 0 4.973110 -1.478411 -1.322939 11 6 0 5.733168 -0.625405 -0.517691 12 6 0 5.085953 0.338584 0.251872 13 6 0 3.696512 0.453229 0.217879 14 1 0 3.225044 1.223705 0.821338 15 1 0 5.661302 1.007761 0.885451 16 1 0 6.814860 -0.719190 -0.486525 17 1 0 5.463027 -2.244008 -1.918054 18 1 0 3.016004 -2.060602 -1.964883 19 1 0 1.158301 -1.168172 -2.539921 20 6 0 -2.958149 -0.049991 -0.660223 21 6 0 -3.719897 -0.087446 0.522250 22 6 0 -5.109093 0.033420 0.486572 23 6 0 -5.772814 0.205833 -0.725889 24 6 0 -5.029474 0.261655 -1.908112 25 6 0 -3.645445 0.140210 -1.875093 26 1 0 -3.085900 0.225476 -2.802073 27 1 0 -5.531208 0.414262 -2.859559 28 1 0 -6.854140 0.305924 -0.752188 29 1 0 -5.670865 -0.006840 1.415567 30 1 0 -3.237921 -0.230324 1.484484 31 1 0 -1.249032 0.837264 1.243887 32 6 0 -0.797089 -1.156599 1.635150 33 8 0 -1.122226 -1.080232 2.802194 34 8 0 -0.488289 -2.310408 1.023137 35 6 0 -0.520301 -3.480706 1.861961 36 1 0 -1.520084 -3.627633 2.275592 37 1 0 -0.248880 -4.307286 1.207314 38 1 0 0.195857 -3.385139 2.680823 39 6 0 0.762577 2.000318 0.219319 40 8 0 0.651526 2.537735 -0.856916 41 8 0 0.903626 2.673153 1.385836 42 6 0 0.865156 4.108652 1.268871 43 1 0 0.989245 4.482135 2.284361 44 1 0 1.672955 4.462863 0.625100 45 1 0 -0.090874 4.433529 0.852929 46 1 0 1.255675 0.325402 1.425385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3334242 0.1303329 0.1198463 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2272.1194489562 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.35D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999801 -0.017780 0.005235 -0.007437 Ang= -2.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27403444 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574500 -0.000865132 0.002076051 2 6 -0.001942348 0.000802614 -0.003499378 3 6 -0.000507944 -0.002088832 0.003733308 4 6 0.000353842 0.002030494 -0.003540041 5 1 -0.000566045 -0.000128416 0.000323556 6 6 0.001980896 -0.000961648 0.003433203 7 6 -0.002033862 0.001324321 -0.003613916 8 6 0.000939759 -0.001605942 0.004028379 9 6 0.000484665 0.001067979 0.000239033 10 6 -0.000055903 0.000318255 -0.000738881 11 6 0.000469380 0.000716530 -0.000228273 12 6 -0.000523118 -0.000645495 0.000282337 13 6 -0.000724357 -0.000822324 -0.001265175 14 1 0.000070177 0.000685624 0.000077551 15 1 -0.000164408 -0.000180412 -0.000256251 16 1 -0.000009190 0.000079424 -0.000203402 17 1 0.000165240 0.000353037 -0.000076718 18 1 -0.000404826 -0.000297389 -0.000263773 19 1 -0.000513315 -0.000346026 -0.000320517 20 6 -0.000393343 0.001819835 -0.004108332 21 6 -0.001174429 -0.000062322 0.001135763 22 6 -0.000708618 0.000117806 -0.000185839 23 6 0.000647801 -0.000198451 0.000313231 24 6 0.000193040 -0.000245811 0.000592001 25 6 0.001284459 -0.000446760 -0.000167583 26 1 -0.000425931 -0.000088042 0.000312787 27 1 0.000380032 -0.000109589 0.000079093 28 1 0.000038120 -0.000089769 0.000192710 29 1 -0.000267255 -0.000013297 0.000221773 30 1 0.000341198 -0.000039319 -0.000170413 31 1 -0.000041626 -0.000484956 -0.000755727 32 6 0.004086356 -0.001649164 0.008430620 33 8 -0.001296323 0.000039243 -0.003407982 34 8 -0.001956493 0.002558296 -0.001968113 35 6 0.001527315 -0.000527988 -0.000746139 36 1 -0.000141049 -0.000419199 0.000559029 37 1 0.000151891 0.000987488 0.000060584 38 1 -0.000542321 -0.000013692 -0.000305519 39 6 0.001028889 0.001177066 -0.000905625 40 8 0.000520808 -0.001144726 0.000050799 41 8 0.000558191 -0.001476079 0.000245425 42 6 -0.001117116 0.001178224 0.000353037 43 1 -0.000649228 -0.000591010 -0.000183813 44 1 0.000412355 0.000209905 -0.000457755 45 1 0.000402336 -0.000199068 0.000477001 46 1 -0.000452204 0.000274718 0.000151893 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430620 RMS 0.001435607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090904 RMS 0.000610672 Search for a local minimum. Step number 7 out of a maximum of 249 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= -3.71D-04 DEPred=-6.85D-04 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 1.2000D+00 1.6970D+00 Trust test= 5.42D-01 RLast= 5.66D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00117 0.00388 0.00590 0.01102 0.01295 Eigenvalues --- 0.01525 0.01527 0.01696 0.01822 0.02173 Eigenvalues --- 0.02179 0.02520 0.02589 0.02685 0.02697 Eigenvalues --- 0.02720 0.02745 0.02761 0.02776 0.02782 Eigenvalues --- 0.02785 0.02792 0.02793 0.02831 0.02833 Eigenvalues --- 0.02864 0.02868 0.02872 0.02875 0.02885 Eigenvalues --- 0.02888 0.02892 0.02902 0.02904 0.04074 Eigenvalues --- 0.04743 0.04833 0.05220 0.06072 0.06334 Eigenvalues --- 0.06404 0.10299 0.10384 0.10777 0.10790 Eigenvalues --- 0.13370 0.15412 0.15754 0.15975 0.15992 Eigenvalues --- 0.15994 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16020 0.16312 0.16781 Eigenvalues --- 0.17929 0.21973 0.21983 0.22000 0.22002 Eigenvalues --- 0.22482 0.22838 0.23369 0.23474 0.24676 Eigenvalues --- 0.24913 0.24966 0.24985 0.24996 0.24999 Eigenvalues --- 0.25018 0.25094 0.25437 0.26544 0.28233 Eigenvalues --- 0.29225 0.29523 0.29613 0.29924 0.31858 Eigenvalues --- 0.31939 0.31950 0.31966 0.32055 0.32079 Eigenvalues --- 0.32096 0.32306 0.32986 0.33187 0.33192 Eigenvalues --- 0.33198 0.33254 0.33272 0.33672 0.33675 Eigenvalues --- 0.33683 0.33694 0.33780 0.34506 0.40254 Eigenvalues --- 0.43597 0.45406 0.50028 0.50034 0.50086 Eigenvalues --- 0.50325 0.51736 0.52231 0.52564 0.52853 Eigenvalues --- 0.53008 0.54656 0.55076 0.55090 0.56353 Eigenvalues --- 0.56403 0.56559 0.57365 0.57376 0.61263 Eigenvalues --- 0.99568 0.99916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.26840698D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.71203 -0.71203 Iteration 1 RMS(Cart)= 0.15609107 RMS(Int)= 0.00515725 Iteration 2 RMS(Cart)= 0.01062238 RMS(Int)= 0.00046036 Iteration 3 RMS(Cart)= 0.00005700 RMS(Int)= 0.00045993 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96392 -0.00110 0.00632 -0.00270 0.00345 2.96737 R2 2.87265 0.00016 -0.00449 -0.00172 -0.00629 2.86636 R3 2.90044 0.00110 -0.00297 0.00161 -0.00136 2.89908 R4 2.06508 0.00044 -0.00138 0.00033 -0.00106 2.06402 R5 2.87884 -0.00014 0.00072 -0.00051 0.00007 2.87891 R6 2.06466 0.00023 -0.00202 -0.00014 -0.00216 2.06250 R7 2.90372 0.00052 -0.00096 0.00024 -0.00072 2.90299 R8 2.55483 0.00130 -0.00114 0.00239 0.00132 2.55615 R9 2.79893 -0.00189 0.00094 -0.00376 -0.00282 2.79611 R10 2.05289 -0.00040 0.00051 -0.00116 -0.00065 2.05224 R11 2.74511 -0.00209 0.00529 -0.00143 0.00408 2.74919 R12 2.55288 0.00150 -0.00280 0.00207 -0.00059 2.55229 R13 2.05344 -0.00046 0.00069 -0.00128 -0.00059 2.05285 R14 2.79578 -0.00161 -0.00085 -0.00396 -0.00481 2.79096 R15 2.66186 0.00141 -0.00519 0.00085 -0.00434 2.65751 R16 2.65837 0.00153 -0.00430 0.00127 -0.00303 2.65533 R17 2.62629 0.00102 0.00073 0.00201 0.00273 2.62902 R18 2.05286 -0.00056 0.00116 -0.00142 -0.00026 2.05260 R19 2.64138 0.00014 0.00002 0.00053 0.00054 2.64192 R20 2.05305 0.00039 -0.00226 -0.00018 -0.00244 2.05061 R21 2.63235 0.00111 0.00023 0.00200 0.00223 2.63458 R22 2.05261 0.00022 -0.00168 -0.00043 -0.00210 2.05051 R23 2.63537 0.00036 0.00000 0.00080 0.00081 2.63617 R24 2.05298 0.00034 -0.00233 -0.00034 -0.00267 2.05031 R25 2.05284 -0.00058 0.00169 -0.00109 0.00060 2.05344 R26 2.65902 0.00149 -0.00428 0.00132 -0.00296 2.65606 R27 2.66207 0.00158 -0.00459 0.00127 -0.00332 2.65876 R28 2.63598 0.00039 0.00033 0.00092 0.00126 2.63724 R29 2.05156 -0.00028 0.00054 -0.00091 -0.00037 2.05119 R30 2.63230 0.00108 0.00007 0.00188 0.00195 2.63424 R31 2.05298 0.00034 -0.00220 -0.00030 -0.00250 2.05048 R32 2.64111 0.00035 -0.00014 0.00074 0.00060 2.64170 R33 2.05275 0.00022 -0.00168 -0.00043 -0.00211 2.05064 R34 2.62623 0.00096 0.00064 0.00191 0.00255 2.62877 R35 2.05301 0.00040 -0.00227 -0.00016 -0.00243 2.05058 R36 2.05247 -0.00053 0.00086 -0.00141 -0.00054 2.05192 R37 2.29393 0.00000 -0.00053 -0.00022 -0.00074 2.29318 R38 2.53617 0.00189 -0.00133 0.00294 0.00161 2.53778 R39 2.72163 -0.00069 0.00109 -0.00121 -0.00012 2.72151 R40 2.06339 0.00064 -0.00334 0.00004 -0.00330 2.06009 R41 2.05752 0.00089 -0.00299 0.00103 -0.00196 2.05555 R42 2.06366 0.00062 -0.00321 0.00005 -0.00316 2.06049 R43 2.28292 0.00095 -0.00101 0.00043 -0.00058 2.28234 R44 2.55872 0.00068 -0.00275 0.00010 -0.00264 2.55608 R45 2.72266 -0.00069 0.00072 -0.00135 -0.00063 2.72203 R46 2.05807 0.00082 -0.00286 0.00085 -0.00201 2.05606 R47 2.06357 0.00059 -0.00331 -0.00005 -0.00337 2.06020 R48 2.06365 0.00063 -0.00301 0.00014 -0.00287 2.06078 A1 1.98051 0.00041 -0.00497 -0.00433 -0.00966 1.97085 A2 1.88897 -0.00025 -0.00133 -0.00081 -0.00192 1.88706 A3 1.86852 -0.00037 0.00456 -0.00075 0.00387 1.87240 A4 1.93180 0.00012 0.00512 0.00234 0.00746 1.93926 A5 1.92994 -0.00029 0.00259 0.00134 0.00414 1.93407 A6 1.85890 0.00039 -0.00622 0.00250 -0.00381 1.85509 A7 1.97202 0.00034 -0.01019 -0.00660 -0.01714 1.95488 A8 1.87240 -0.00067 0.00812 -0.00139 0.00687 1.87927 A9 1.90705 0.00042 0.00068 0.00173 0.00259 1.90964 A10 1.91824 -0.00003 0.00415 0.00349 0.00789 1.92612 A11 1.97929 -0.00053 0.00610 -0.00041 0.00568 1.98497 A12 1.80464 0.00047 -0.00839 0.00411 -0.00441 1.80023 A13 2.05979 -0.00083 0.00682 -0.00392 0.00244 2.06222 A14 2.07056 0.00017 -0.00055 0.00193 0.00161 2.07217 A15 2.15242 0.00067 -0.00616 0.00191 -0.00402 2.14840 A16 2.10055 -0.00076 -0.00021 -0.00385 -0.00402 2.09653 A17 2.14587 0.00049 -0.00397 0.00002 -0.00407 2.14180 A18 2.03633 0.00027 0.00439 0.00377 0.00821 2.04453 A19 2.14380 0.00034 -0.00719 -0.00186 -0.00911 2.13469 A20 2.03748 0.00033 0.00622 0.00469 0.01091 2.04839 A21 2.10150 -0.00066 0.00084 -0.00293 -0.00208 2.09942 A22 2.05555 -0.00094 0.00899 -0.00397 0.00469 2.06023 A23 2.06979 0.00091 -0.00564 0.00202 -0.00346 2.06633 A24 2.15633 0.00004 -0.00352 0.00176 -0.00160 2.15473 A25 2.11415 0.00023 -0.00445 0.00009 -0.00437 2.10978 A26 2.11616 0.00065 -0.00235 0.00044 -0.00192 2.11423 A27 2.05287 -0.00087 0.00682 -0.00053 0.00629 2.05916 A28 2.11517 0.00045 -0.00366 0.00050 -0.00316 2.11201 A29 2.08847 -0.00033 -0.00287 -0.00234 -0.00521 2.08327 A30 2.07916 -0.00012 0.00648 0.00183 0.00831 2.08747 A31 2.10184 -0.00005 -0.00064 -0.00040 -0.00105 2.10079 A32 2.08641 0.00001 0.00041 -0.00014 0.00027 2.08668 A33 2.09487 0.00004 0.00021 0.00054 0.00075 2.09562 A34 2.08053 0.00002 0.00168 0.00015 0.00182 2.08235 A35 2.10059 -0.00002 -0.00081 -0.00015 -0.00095 2.09963 A36 2.10203 -0.00000 -0.00088 -0.00002 -0.00090 2.10113 A37 2.10173 0.00010 -0.00147 -0.00025 -0.00172 2.10001 A38 2.09716 -0.00007 0.00090 0.00038 0.00127 2.09843 A39 2.08429 -0.00003 0.00057 -0.00012 0.00045 2.08474 A40 2.11409 0.00035 -0.00277 0.00046 -0.00232 2.11177 A41 2.10067 -0.00027 0.00008 -0.00168 -0.00162 2.09905 A42 2.06823 -0.00007 0.00280 0.00131 0.00409 2.07232 A43 2.11862 -0.00013 0.00029 -0.00038 -0.00009 2.11852 A44 2.11102 0.00083 -0.00630 0.00069 -0.00561 2.10541 A45 2.05353 -0.00070 0.00601 -0.00032 0.00569 2.05922 A46 2.11221 0.00031 -0.00284 0.00034 -0.00251 2.10971 A47 2.10366 -0.00041 -0.00010 -0.00224 -0.00235 2.10131 A48 2.06714 0.00011 0.00304 0.00193 0.00496 2.07210 A49 2.10311 0.00006 -0.00072 -0.00018 -0.00091 2.10220 A50 2.08277 -0.00003 0.00011 -0.00026 -0.00016 2.08262 A51 2.09730 -0.00003 0.00062 0.00045 0.00107 2.09837 A52 2.08036 0.00007 0.00106 0.00012 0.00116 2.08153 A53 2.10226 -0.00003 -0.00053 0.00000 -0.00053 2.10173 A54 2.10051 -0.00004 -0.00054 -0.00013 -0.00066 2.09984 A55 2.10144 0.00000 -0.00058 -0.00018 -0.00077 2.10067 A56 2.09530 0.00003 0.00039 0.00059 0.00098 2.09628 A57 2.08635 -0.00003 0.00016 -0.00042 -0.00026 2.08609 A58 2.11551 0.00026 -0.00300 0.00017 -0.00284 2.11268 A59 2.08896 -0.00013 -0.00240 -0.00150 -0.00390 2.08507 A60 2.07822 -0.00012 0.00533 0.00131 0.00663 2.08485 A61 2.16141 -0.00124 0.00164 -0.00109 -0.00348 2.15794 A62 1.96283 0.00141 -0.00056 0.00601 0.00142 1.96424 A63 2.15811 -0.00004 -0.00114 0.00312 -0.00208 2.15604 A64 2.01294 0.00086 -0.00211 0.00274 0.00064 2.01357 A65 1.92872 -0.00059 0.00310 -0.00179 0.00131 1.93002 A66 1.83502 0.00089 -0.00442 0.00380 -0.00062 1.83440 A67 1.92948 -0.00014 0.00209 -0.00037 0.00172 1.93120 A68 1.93250 0.00002 -0.00080 0.00014 -0.00066 1.93184 A69 1.90519 -0.00002 0.00050 -0.00134 -0.00085 1.90434 A70 1.93244 -0.00014 -0.00054 -0.00030 -0.00085 1.93159 A71 2.19670 0.00110 0.00200 0.00409 0.00593 2.20263 A72 1.92594 -0.00062 -0.00381 -0.00346 -0.00743 1.91851 A73 2.16039 -0.00050 0.00189 -0.00122 0.00051 2.16090 A74 2.00686 0.00114 -0.00245 0.00302 0.00057 2.00743 A75 1.83686 0.00077 -0.00377 0.00327 -0.00051 1.83636 A76 1.92975 -0.00049 0.00373 -0.00144 0.00228 1.93203 A77 1.92912 -0.00031 0.00242 -0.00091 0.00151 1.93063 A78 1.93283 0.00002 -0.00092 0.00022 -0.00069 1.93213 A79 1.93144 -0.00002 -0.00132 0.00001 -0.00131 1.93012 A80 1.90347 0.00005 -0.00015 -0.00105 -0.00121 1.90226 D1 -0.69800 -0.00059 -0.01493 -0.03399 -0.04877 -0.74677 D2 -2.81486 -0.00030 -0.01944 -0.03330 -0.05262 -2.86747 D3 1.52303 -0.00071 -0.01407 -0.03819 -0.05217 1.47086 D4 1.45334 -0.00035 -0.01271 -0.03452 -0.04713 1.40621 D5 -0.66351 -0.00006 -0.01721 -0.03383 -0.05098 -0.71449 D6 -2.60881 -0.00047 -0.01185 -0.03872 -0.05053 -2.65934 D7 -2.83222 -0.00021 -0.01827 -0.03240 -0.05055 -2.88277 D8 1.33411 0.00007 -0.02278 -0.03171 -0.05440 1.27971 D9 -0.61119 -0.00033 -0.01741 -0.03660 -0.05395 -0.66514 D10 0.50377 0.00022 0.00799 0.02486 0.03294 0.53671 D11 -2.69482 0.00031 0.00468 0.02150 0.02622 -2.66860 D12 -1.62390 0.00017 0.00943 0.02727 0.03682 -1.58708 D13 1.46069 0.00026 0.00612 0.02391 0.03010 1.49079 D14 2.60356 -0.00020 0.01233 0.02188 0.03425 2.63780 D15 -0.59504 -0.00011 0.00901 0.01852 0.02753 -0.56751 D16 -1.53244 -0.00009 -0.13400 -0.02866 -0.16249 -1.69494 D17 1.59101 -0.00068 -0.13007 -0.06443 -0.19436 1.39665 D18 0.64809 0.00032 -0.13777 -0.03312 -0.17104 0.47706 D19 -2.51164 -0.00027 -0.13383 -0.06889 -0.20290 -2.71454 D20 2.74679 0.00027 -0.13552 -0.02865 -0.16416 2.58264 D21 -0.41294 -0.00032 -0.13159 -0.06442 -0.19602 -0.60896 D22 0.47703 0.00026 0.01856 0.02408 0.04264 0.51967 D23 -2.69463 0.00033 0.02220 0.02142 0.04361 -2.65103 D24 2.56775 -0.00039 0.02510 0.02038 0.04546 2.61321 D25 -0.60392 -0.00032 0.02874 0.01773 0.04643 -0.55749 D26 -1.70536 -0.00014 0.02100 0.02751 0.04858 -1.65678 D27 1.40616 -0.00008 0.02464 0.02485 0.04955 1.45571 D28 1.80022 -0.00194 0.01329 -0.10038 -0.08679 1.71343 D29 -1.38380 0.00149 -0.04547 0.10481 0.05937 -1.32443 D30 -2.26605 -0.00157 0.00496 -0.10809 -0.10318 -2.36923 D31 0.83311 0.00187 -0.05381 0.09710 0.04298 0.87610 D32 -0.18945 -0.00158 0.00786 -0.10153 -0.09353 -0.28298 D33 2.90971 0.00185 -0.05090 0.10366 0.05263 2.96234 D34 3.07369 -0.00003 -0.00245 -0.00750 -0.01003 3.06366 D35 -0.03496 -0.00005 -0.00951 -0.00540 -0.01497 -0.04993 D36 -0.03631 -0.00009 -0.00641 -0.00470 -0.01115 -0.04747 D37 3.13822 -0.00011 -0.01347 -0.00260 -0.01610 3.12212 D38 -0.33016 -0.00030 -0.06294 -0.01863 -0.08153 -0.41170 D39 2.80453 -0.00033 -0.06409 -0.02016 -0.08421 2.72031 D40 2.77965 -0.00026 -0.05880 -0.02154 -0.08039 2.69927 D41 -0.36884 -0.00028 -0.05996 -0.02308 -0.08307 -0.45190 D42 -0.20339 0.00007 -0.00380 -0.00531 -0.00920 -0.21259 D43 2.96892 0.00010 0.00155 -0.00163 -0.00007 2.96886 D44 2.97001 0.00007 -0.01052 -0.00315 -0.01379 2.95622 D45 -0.14086 0.00010 -0.00517 0.00052 -0.00466 -0.14552 D46 -0.06002 -0.00000 0.00361 -0.00527 -0.00167 -0.06170 D47 -3.14155 -0.00013 0.00714 -0.00173 0.00546 -3.13609 D48 3.04976 -0.00002 -0.00187 -0.00895 -0.01085 3.03891 D49 -0.03177 -0.00014 0.00166 -0.00541 -0.00371 -0.03549 D50 2.81718 -0.00021 -0.06799 -0.01906 -0.08706 2.73012 D51 -0.32091 -0.00013 -0.07039 -0.01706 -0.08744 -0.40835 D52 -0.38494 -0.00014 -0.07112 -0.02282 -0.09396 -0.47889 D53 2.76016 -0.00006 -0.07352 -0.02082 -0.09434 2.66582 D54 3.12833 -0.00001 -0.00611 -0.00197 -0.00809 3.12024 D55 -0.04322 0.00000 -0.00819 -0.00204 -0.01022 -0.05345 D56 -0.01665 -0.00009 -0.00383 -0.00390 -0.00774 -0.02439 D57 3.09499 -0.00007 -0.00590 -0.00397 -0.00987 3.08512 D58 -3.12758 0.00001 0.00601 0.00193 0.00795 -3.11962 D59 -0.00743 0.00014 0.01124 0.00732 0.01857 0.01113 D60 0.01740 0.00009 0.00373 0.00386 0.00761 0.02501 D61 3.13755 0.00022 0.00896 0.00926 0.01822 -3.12742 D62 0.00686 0.00003 0.00144 0.00118 0.00259 0.00945 D63 3.13651 0.00001 -0.00023 0.00024 -0.00000 3.13651 D64 -3.10493 0.00001 0.00364 0.00132 0.00496 -3.09997 D65 0.02472 -0.00000 0.00197 0.00039 0.00236 0.02709 D66 0.00272 0.00005 0.00111 0.00171 0.00281 0.00554 D67 3.13541 0.00001 -0.00086 -0.00012 -0.00097 3.13444 D68 -3.12687 0.00007 0.00278 0.00266 0.00543 -3.12145 D69 0.00582 0.00003 0.00082 0.00082 0.00164 0.00746 D70 -0.00196 -0.00005 -0.00120 -0.00175 -0.00295 -0.00491 D71 3.13852 -0.00005 -0.00209 -0.00198 -0.00405 3.13447 D72 -3.13465 -0.00001 0.00076 0.00008 0.00084 -3.13381 D73 0.00584 -0.00000 -0.00012 -0.00014 -0.00026 0.00557 D74 -0.00840 -0.00002 -0.00124 -0.00110 -0.00231 -0.01071 D75 -3.12893 -0.00015 -0.00634 -0.00636 -0.01270 3.14156 D76 3.13429 -0.00003 -0.00036 -0.00087 -0.00122 3.13308 D77 0.01376 -0.00016 -0.00546 -0.00614 -0.01160 0.00216 D78 -3.12672 0.00001 0.00308 0.00079 0.00386 -3.12286 D79 -0.00527 0.00002 0.00827 0.00305 0.01130 0.00603 D80 0.02155 0.00003 0.00423 0.00227 0.00652 0.02807 D81 -3.14019 0.00004 0.00942 0.00454 0.01396 -3.12623 D82 3.12771 -0.00000 -0.00404 -0.00096 -0.00502 3.12269 D83 -0.04796 -0.00001 -0.00668 -0.00156 -0.00824 -0.05620 D84 -0.02053 -0.00002 -0.00517 -0.00244 -0.00763 -0.02816 D85 3.08698 -0.00003 -0.00781 -0.00304 -0.01085 3.07613 D86 -0.00952 -0.00002 -0.00054 -0.00060 -0.00112 -0.01064 D87 3.13350 -0.00003 -0.00008 -0.00061 -0.00068 3.13282 D88 -3.13138 -0.00002 -0.00558 -0.00277 -0.00836 -3.13973 D89 0.01164 -0.00003 -0.00512 -0.00278 -0.00791 0.00373 D90 -0.00428 -0.00001 -0.00227 -0.00098 -0.00325 -0.00753 D91 -3.13508 0.00000 -0.00041 0.00004 -0.00037 -3.13545 D92 3.13588 -0.00000 -0.00273 -0.00097 -0.00370 3.13218 D93 0.00508 0.00001 -0.00087 0.00005 -0.00082 0.00426 D94 0.00533 0.00002 0.00135 0.00081 0.00215 0.00748 D95 -3.12170 0.00002 0.00382 0.00169 0.00550 -3.11621 D96 3.13614 0.00000 -0.00051 -0.00021 -0.00072 3.13542 D97 0.00911 0.00001 0.00196 0.00067 0.00262 0.01173 D98 0.00740 0.00001 0.00242 0.00094 0.00334 0.01074 D99 -3.10032 0.00001 0.00517 0.00159 0.00676 -3.09356 D100 3.13451 0.00000 -0.00003 0.00008 0.00002 3.13453 D101 0.02679 0.00001 0.00272 0.00072 0.00345 0.03023 D102 -3.13575 -0.00158 0.02568 -0.09909 -0.07342 3.07401 D103 -0.03649 0.00181 -0.03303 0.10553 0.07252 0.03602 D104 1.05488 -0.00024 0.00317 -0.00084 0.00235 1.05722 D105 3.14073 -0.00001 0.00127 0.00061 0.00188 -3.14057 D106 -1.05627 0.00027 -0.00085 0.00227 0.00141 -1.05487 D107 -3.08654 0.00021 0.01629 0.01973 0.03597 -3.05057 D108 0.03736 -0.00034 0.02012 -0.01508 0.00510 0.04246 D109 3.13958 0.00002 0.00278 0.00104 0.00382 -3.13978 D110 -1.05574 0.00023 0.00144 0.00247 0.00390 -1.05184 D111 1.05370 -0.00024 0.00528 -0.00040 0.00489 1.05859 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.926303 0.001800 NO RMS Displacement 0.159579 0.001200 NO Predicted change in Energy=-8.089313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087245 0.109390 -0.092456 2 6 0 0.051105 0.060394 1.476627 3 6 0 1.450019 0.050413 2.079822 4 6 0 2.442288 0.670256 1.400945 5 1 0 3.434984 0.745674 1.834835 6 6 0 2.238182 1.287424 0.099443 7 6 0 1.119879 1.081999 -0.629500 8 6 0 0.889267 1.689808 -1.955645 9 6 0 1.489994 2.912856 -2.303421 10 6 0 1.294862 3.475256 -3.560846 11 6 0 0.483749 2.835706 -4.502974 12 6 0 -0.133187 1.631442 -4.167093 13 6 0 0.061902 1.067910 -2.905980 14 1 0 -0.431452 0.128542 -2.671543 15 1 0 -0.771051 1.125725 -4.884420 16 1 0 0.326966 3.278637 -5.481054 17 1 0 1.765958 4.422439 -3.802570 18 1 0 2.090967 3.439309 -1.567563 19 1 0 3.043601 1.901101 -0.293996 20 6 0 1.653713 -0.600727 3.392779 21 6 0 0.593744 -0.763526 4.301327 22 6 0 0.802404 -1.359254 5.545984 23 6 0 2.068780 -1.816799 5.906723 24 6 0 3.127317 -1.680745 5.003841 25 6 0 2.920979 -1.087201 3.762773 26 1 0 3.742682 -1.029487 3.055311 27 1 0 4.113452 -2.053391 5.261043 28 1 0 2.229332 -2.285093 6.872370 29 1 0 -0.032260 -1.464875 6.231220 30 1 0 -0.403288 -0.415701 4.050078 31 1 0 -0.494282 -0.839112 1.767590 32 6 0 -0.840811 1.195214 2.002529 33 8 0 -1.999245 1.042890 2.330262 34 8 0 -0.239172 2.394192 1.939578 35 6 0 -1.052706 3.514376 2.336344 36 1 0 -1.374256 3.406597 3.372404 37 1 0 -0.411148 4.385279 2.221744 38 1 0 -1.931733 3.596965 1.696508 39 6 0 0.346058 -1.312013 -0.608376 40 8 0 1.415427 -1.768726 -0.934810 41 8 0 -0.803234 -2.025041 -0.591000 42 6 0 -0.663375 -3.414627 -0.943628 43 1 0 -1.667936 -3.827749 -0.880533 44 1 0 -0.266985 -3.517751 -1.953975 45 1 0 0.004487 -3.922265 -0.246855 46 1 0 -0.914866 0.380720 -0.431757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570264 0.000000 3 C 2.565038 1.523452 0.000000 4 C 2.844476 2.468890 1.352656 0.000000 5 H 3.914928 3.471104 2.117426 1.085999 0.000000 6 C 2.459902 2.861039 2.464406 1.454807 2.176560 7 C 1.516811 2.573272 2.917805 2.457846 3.397907 8 C 2.571466 3.890759 4.391703 3.836413 4.662597 9 C 3.836078 4.949314 5.235265 4.433785 5.060122 10 C 4.981678 6.211630 6.600815 5.814119 6.414368 11 C 5.200258 6.606450 7.212818 6.586449 7.296976 12 C 4.355215 5.861206 6.635521 6.209669 7.038435 13 C 2.972427 4.496938 5.274504 4.937000 5.827250 14 H 2.630799 4.176700 5.110921 5.013681 5.969726 15 H 4.973181 6.501830 7.388513 7.073812 7.936218 16 H 6.256084 7.670888 8.297562 7.657686 8.342537 17 H 5.931729 7.059609 7.336004 6.450803 6.934305 18 H 4.156826 4.984496 5.019845 4.074693 4.542947 19 H 3.462785 3.934252 3.405813 2.179308 2.453592 20 C 3.886508 2.584002 1.479638 2.490913 2.722666 21 C 4.508198 2.992027 2.516105 3.726266 4.053876 22 C 5.870296 4.374873 3.797479 4.897906 5.013365 23 C 6.605061 5.217338 4.302850 5.160134 5.001305 24 C 6.198295 4.993584 3.789475 4.356298 4.003095 25 C 4.932004 3.844426 2.508029 2.982621 2.709349 26 H 4.956580 4.160267 2.715523 2.705009 2.176105 27 H 7.039028 5.940754 4.651885 5.011128 4.475934 28 H 7.670129 6.273756 5.387989 6.222212 6.001325 29 H 6.517781 4.993951 4.661261 5.832129 6.019677 30 H 4.204394 2.656274 2.744799 4.036646 4.581313 31 H 2.167395 1.091428 2.160798 3.322057 4.237357 32 C 2.535599 1.536198 2.562118 3.378790 4.302631 33 O 3.330829 2.428564 3.597937 4.552988 5.464854 34 O 3.075066 2.396915 2.892462 3.233004 4.028400 35 C 4.335030 3.726594 4.281177 4.602061 5.296846 36 H 5.001281 4.101549 4.572884 5.093154 5.707313 37 H 4.887447 4.412880 4.719656 4.755755 5.309346 38 H 4.409064 4.060459 4.915405 5.271152 6.078704 39 C 1.534127 2.513511 3.209571 3.515814 4.443515 40 O 2.449683 3.319952 3.521146 3.529707 4.251089 41 O 2.365861 3.058434 4.064228 4.665393 5.614627 42 C 3.702246 4.294635 5.061047 5.641670 6.467188 43 H 4.382099 4.860962 5.790119 6.506238 7.370835 44 H 4.092296 4.967226 5.652558 6.011244 6.799739 45 H 4.035459 4.339831 4.825470 5.454298 6.155599 46 H 1.092233 2.162785 3.465518 3.835768 4.918519 6 7 8 9 10 6 C 0.000000 7 C 1.350614 0.000000 8 C 2.490958 1.476914 0.000000 9 C 2.995926 2.508194 1.406295 0.000000 10 C 4.367399 3.788283 2.434954 1.391218 0.000000 11 C 5.163086 4.299297 2.822483 2.420023 1.398046 12 C 4.893370 3.792970 2.437071 2.783883 2.409670 13 C 3.717115 2.510353 1.405143 2.409637 2.782868 14 H 4.018497 2.735991 2.166647 3.402921 3.869304 15 H 5.824133 4.656380 3.413586 3.868813 3.397078 16 H 6.225723 5.384376 3.907565 3.403495 2.159324 17 H 5.027625 4.652346 3.412768 2.145330 1.085135 18 H 2.726021 2.716594 2.157647 1.086190 2.146684 19 H 1.086321 2.117592 2.728896 2.734069 4.025961 20 C 3.840934 4.392638 5.868268 6.694681 8.068166 21 C 4.956450 5.291109 6.727249 7.611947 8.959497 22 C 6.223437 6.648091 8.098072 8.963084 10.322275 23 C 6.587063 7.212881 8.689326 9.492687 10.873806 24 C 5.801182 6.587647 8.050090 8.785106 10.163469 25 C 4.418714 5.219334 6.673825 7.405868 8.780413 26 H 4.045831 4.991522 6.375439 7.023722 8.370069 27 H 6.428048 7.313730 8.745713 9.421638 10.785922 28 H 7.657381 8.297364 9.773918 10.571681 11.954365 29 H 7.094275 7.408338 8.821905 9.711946 11.047656 30 H 5.048318 5.144084 6.494042 7.418272 8.714897 31 H 3.843335 3.470191 4.708729 5.881135 7.085692 32 C 3.620833 3.284007 4.347981 5.188849 6.380504 33 O 4.795011 4.300076 5.208743 6.094471 7.174447 34 O 3.278463 3.188893 4.116103 4.611082 5.811766 35 C 4.559932 4.408266 5.051878 5.324901 6.347397 36 H 5.315343 5.257348 6.038130 6.376731 7.429593 37 H 4.595630 4.624424 5.138796 5.124401 6.097291 38 H 5.027204 4.587778 4.993347 5.308074 6.169724 39 C 3.292145 2.516056 3.334838 4.693750 5.703968 40 O 3.329663 2.882220 3.644229 4.878100 5.865999 41 O 4.549654 3.654250 4.304291 5.707373 6.593577 42 C 5.622839 4.847506 5.430482 6.820783 7.625943 43 H 6.510230 5.651597 6.175644 7.578448 8.324429 44 H 5.795006 4.983505 5.334378 6.675462 7.343265 45 H 5.678924 5.141320 5.932804 7.290753 8.207979 46 H 3.323552 2.161269 2.700156 3.962094 4.924454 11 12 13 14 15 11 C 0.000000 12 C 1.394159 0.000000 13 C 2.419390 1.395003 0.000000 14 H 3.394182 2.141107 1.086633 0.000000 15 H 2.155008 1.084979 2.147412 2.450822 0.000000 16 H 1.085085 2.156731 3.404201 4.288549 2.489306 17 H 2.156930 3.395481 3.867886 4.954330 4.298271 18 H 3.400606 3.869469 3.395879 4.306105 4.954327 19 H 5.014162 5.016530 4.050579 4.568445 6.018701 20 C 8.690270 8.082527 6.707650 6.454126 8.796143 21 C 9.512218 8.830539 7.455352 7.104064 9.476807 22 C 10.894072 10.206050 8.824691 8.441783 10.837169 23 C 11.511730 10.872938 9.487509 9.144515 11.540011 24 C 10.852019 10.281415 8.917238 8.651582 10.993237 25 C 9.468467 8.921979 7.569087 7.356442 9.659299 26 H 9.093296 8.617773 7.313289 7.180618 9.383925 27 H 11.507131 10.977326 9.636277 9.399091 11.700238 28 H 12.596353 11.949497 10.562031 10.197631 12.603892 29 H 11.575154 10.849989 9.482209 9.053039 11.437416 30 H 9.193106 8.472641 7.127710 6.743677 9.073947 31 H 7.333540 6.438516 5.078221 4.543810 6.941645 32 C 6.838658 6.225372 4.992449 4.811685 6.887653 33 O 7.488161 6.785586 5.627360 5.320908 7.318945 34 O 6.498002 6.155035 5.032803 5.141263 6.961240 35 C 7.042553 6.832689 5.891477 6.076903 7.610809 36 H 8.111700 7.844453 6.852015 6.940016 8.587280 37 H 6.958724 6.962622 6.125542 6.485713 7.826352 38 H 6.696838 6.440486 5.617258 5.775869 7.124803 39 C 5.691259 4.643066 3.320205 2.633700 5.047281 40 O 5.899205 4.940343 3.709992 3.166517 5.362644 41 O 6.370772 5.158224 3.959032 3.017416 5.325582 42 C 7.283647 6.011209 4.946715 3.948864 6.013005 43 H 7.883746 6.554364 5.573351 4.515401 6.432139 44 H 6.886757 5.606245 4.694972 3.719866 5.513933 45 H 8.000901 6.799329 5.654740 4.741117 6.898599 46 H 4.955592 4.015975 2.747377 2.305195 4.516849 16 17 18 19 20 16 H 0.000000 17 H 2.489235 0.000000 18 H 4.295687 2.463215 0.000000 19 H 6.015254 4.505508 2.212593 0.000000 20 C 9.775205 8.775980 6.412337 4.667251 0.000000 21 C 10.587976 9.692340 7.372202 5.849703 1.405524 22 C 11.972120 11.034123 8.676932 7.053953 2.436470 23 C 12.596780 11.545136 9.137402 7.295339 2.823301 24 C 11.931909 10.800695 8.394780 6.395601 2.435872 25 C 10.546932 9.429984 7.042066 5.040075 1.406953 26 H 10.153648 8.981172 6.638468 4.504988 2.159053 27 H 12.576194 11.384032 8.993891 6.902250 3.413351 28 H 13.681417 12.615864 10.199039 8.339308 3.908450 29 H 12.641492 11.771618 9.454107 7.960475 3.412625 30 H 10.248117 9.475089 7.255364 6.009958 2.167379 31 H 8.376942 7.988697 6.009296 4.927019 2.704061 32 C 7.855467 7.135082 5.135838 4.567379 3.373551 33 O 8.451419 7.950454 6.137238 5.749221 4.144215 34 O 7.494568 6.411443 4.338417 4.001074 3.829405 35 C 7.941711 6.815842 5.012864 5.128457 5.037343 36 H 9.016333 7.897666 6.034245 5.935189 5.022714 37 H 7.816813 6.405741 4.638349 4.943215 5.522248 38 H 7.531298 6.677887 5.182772 5.620676 5.775237 39 C 6.694582 6.715871 5.151680 4.207098 4.269090 40 O 6.879604 6.832089 5.289646 4.065614 4.488767 41 O 7.301985 7.647544 6.260127 5.504629 4.892418 42 C 8.146705 8.688775 7.412971 6.513114 5.664924 43 H 8.697421 9.401889 8.210449 7.440586 6.301445 44 H 7.680101 8.402188 7.355945 6.563494 6.386383 45 H 8.908076 9.240128 7.764692 6.568868 5.196104 46 H 5.952770 5.906326 4.436220 4.242640 4.710404 21 22 23 24 25 21 C 0.000000 22 C 1.395566 0.000000 23 C 2.421242 1.393982 0.000000 24 C 2.784566 2.408836 1.397929 0.000000 25 C 2.410566 2.782484 2.419727 1.391086 0.000000 26 H 3.396925 3.867484 3.398877 2.144664 1.085831 27 H 3.869516 3.395004 2.157212 1.085118 2.144838 28 H 3.405962 2.156988 1.085150 2.159401 3.403369 29 H 2.146686 1.085066 2.154882 3.396466 3.867492 30 H 1.085441 2.140496 3.394308 3.869777 3.403558 31 H 2.758502 4.028425 4.965640 4.929264 3.963118 32 C 3.343514 4.667070 5.725441 5.746743 4.739086 33 O 3.724490 4.894937 6.125171 6.391232 5.549592 34 O 4.030234 5.308427 6.228750 6.109670 5.042885 35 C 4.987224 6.123356 7.135314 7.181741 6.244948 36 H 4.703812 5.672357 6.749899 6.986186 6.228615 37 H 5.643108 6.747070 7.628558 7.553638 6.589831 38 H 5.672477 6.845296 7.939701 8.024129 7.054053 39 C 4.946450 6.171438 6.757892 6.274420 5.078159 40 O 5.394693 6.522589 6.872828 6.181092 4.979804 41 O 5.241930 6.378395 7.107196 6.846168 5.805570 42 C 6.009845 6.963343 7.546194 7.262788 6.357257 43 H 6.430888 7.314108 8.004612 7.888595 7.080186 44 H 6.888788 7.877315 8.374939 7.956575 6.982255 45 H 5.568735 6.384566 6.823548 6.507403 5.711447 46 H 5.097772 6.458322 7.342177 7.080580 5.870484 26 27 28 29 30 26 H 0.000000 27 H 2.459900 0.000000 28 H 4.293800 2.489974 0.000000 29 H 4.952388 4.298200 2.489704 0.000000 30 H 4.307594 4.954736 4.288431 2.448634 0.000000 31 H 4.432418 5.908460 5.963867 4.530898 2.323211 32 C 5.202504 6.761366 6.727084 5.060796 2.641767 33 O 6.147370 7.452617 7.041809 5.037399 2.762668 34 O 5.368575 7.053968 7.233371 5.775240 3.518045 35 C 6.645250 8.138986 8.061088 6.403461 4.336373 36 H 6.779560 7.968273 7.591504 5.805603 4.001498 37 H 6.875233 8.435984 8.549522 7.102377 5.137342 38 H 7.446434 9.009811 8.871449 7.056475 4.896623 39 C 5.003946 7.013771 7.775292 6.851757 4.802718 40 O 4.677997 6.763799 7.866457 7.317111 5.476086 41 O 5.912027 7.643364 8.060147 6.888459 4.928442 42 C 6.410440 7.947892 8.410317 7.461788 5.830807 43 H 7.252304 8.619266 8.813398 7.670439 6.127996 44 H 6.881993 8.566742 9.255021 8.441967 6.759434 45 H 5.765983 7.121322 7.636336 6.928605 5.561107 46 H 5.986742 7.976017 8.387062 6.969970 4.580704 31 32 33 34 35 31 H 0.000000 32 C 2.076960 0.000000 33 O 2.474560 1.213499 0.000000 34 O 3.247909 1.342937 2.253110 0.000000 35 C 4.425853 2.352624 2.646547 1.440163 0.000000 36 H 4.623400 2.655435 2.657778 2.089586 1.090152 37 H 5.244753 3.226326 3.702079 2.018321 1.087751 38 H 4.663700 2.655591 2.632394 2.090575 1.090366 39 C 2.564181 3.809419 4.436396 4.535474 5.824255 40 O 3.437170 4.743786 5.497805 5.322565 6.686052 41 O 2.657974 4.134954 4.401865 5.123633 6.270304 42 C 3.743338 5.473752 5.689672 6.498862 7.675993 43 H 4.161967 5.850328 5.843124 6.979036 8.039502 44 H 4.590950 6.180230 6.492677 7.078955 8.274962 45 H 3.716530 5.653570 5.942158 6.688609 7.943185 46 H 2.549904 2.568002 3.040246 3.183373 4.183441 36 37 38 39 40 36 H 0.000000 37 H 1.791484 0.000000 38 H 1.776414 1.791505 0.000000 39 C 6.408696 6.406410 5.882082 0.000000 40 O 7.288237 7.153460 6.849668 1.207764 0.000000 41 O 6.748135 7.011238 6.173585 1.352621 2.259725 42 C 8.103246 8.421505 7.598781 2.356339 2.651506 43 H 8.396993 8.868904 7.863657 3.234063 3.708051 44 H 8.805848 8.939535 8.168022 2.655510 2.632165 45 H 8.289282 8.676521 8.004025 2.657213 2.664913 46 H 4.882480 4.830248 3.988453 2.118129 3.209898 41 42 43 44 45 41 O 0.000000 42 C 1.440437 0.000000 43 H 2.020221 1.088022 0.000000 44 H 2.091279 1.090211 1.791937 0.000000 45 H 2.090528 1.090518 1.790944 1.775271 0.000000 46 H 2.413609 3.837958 4.298805 4.234970 4.403984 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.724194 0.485679 0.508156 2 6 0 -0.738599 -0.051127 0.702585 3 6 0 -1.467801 -0.214755 -0.624967 4 6 0 -0.734717 -0.502956 -1.724605 5 1 0 -1.227566 -0.697816 -2.672510 6 6 0 0.716530 -0.601282 -1.698555 7 6 0 1.449740 -0.181027 -0.645015 8 6 0 2.923536 -0.262498 -0.594371 9 6 0 3.617361 -1.247325 -1.319898 10 6 0 5.006890 -1.310810 -1.294138 11 6 0 5.742107 -0.397577 -0.532564 12 6 0 5.068053 0.573635 0.206407 13 6 0 3.674710 0.636804 0.181142 14 1 0 3.175843 1.404151 0.766873 15 1 0 5.623455 1.285653 0.807853 16 1 0 6.825537 -0.452217 -0.507992 17 1 0 5.518011 -2.083516 -1.859115 18 1 0 3.056827 -1.986782 -1.884533 19 1 0 1.206215 -0.996186 -2.584192 20 6 0 -2.941936 -0.089153 -0.646832 21 6 0 -3.712750 -0.312672 0.507023 22 6 0 -5.104240 -0.213036 0.469178 23 6 0 -5.756349 0.123770 -0.715939 24 6 0 -5.000326 0.369965 -1.865731 25 6 0 -3.613225 0.271111 -1.829667 26 1 0 -3.037691 0.509125 -2.719127 27 1 0 -5.492178 0.656196 -2.789655 28 1 0 -6.837975 0.206692 -0.743501 29 1 0 -5.675111 -0.398819 1.373037 30 1 0 -3.234115 -0.578461 1.444278 31 1 0 -1.268913 0.656412 1.342406 32 6 0 -0.704161 -1.331387 1.550909 33 8 0 -0.922827 -1.353124 2.744346 34 8 0 -0.282288 -2.399300 0.854445 35 6 0 -0.143332 -3.615332 1.613411 36 1 0 -1.100810 -3.910507 2.042993 37 1 0 0.202097 -4.358155 0.897803 38 1 0 0.583538 -3.486784 2.415928 39 6 0 0.652506 2.005424 0.311222 40 8 0 0.659141 2.588790 -0.746292 41 8 0 0.515437 2.619391 1.508652 42 6 0 0.318815 4.044850 1.443355 43 1 0 0.231192 4.368727 2.478352 44 1 0 1.166810 4.528967 0.958490 45 1 0 -0.589847 4.282144 0.889051 46 1 0 1.256946 0.323316 1.447723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3337147 0.1325669 0.1204799 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2277.2275645659 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.40D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999316 -0.029478 0.000625 -0.022316 Ang= -4.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27388488 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076513 0.000151153 0.004129286 2 6 0.000219654 0.000657811 0.000697595 3 6 -0.000424814 -0.001958454 0.002847059 4 6 -0.000167511 0.001916128 -0.004171118 5 1 -0.000033809 -0.000097686 0.000197414 6 6 0.001401403 -0.001712902 0.004227351 7 6 -0.001678618 0.000648293 -0.004123426 8 6 0.001161588 -0.001741052 0.004358688 9 6 0.000572099 0.001513173 -0.001242853 10 6 -0.000533877 -0.000659303 -0.000111230 11 6 0.000652123 0.000322344 0.000883743 12 6 0.000250285 -0.000213805 0.001580430 13 6 -0.001680965 0.000024200 -0.002486793 14 1 0.000458988 0.000547184 -0.000436840 15 1 -0.000666214 -0.000501831 -0.000983418 16 1 -0.000096630 0.000360818 -0.000919977 17 1 0.000470133 0.001140341 -0.000369527 18 1 0.000068807 -0.000066838 -0.000424648 19 1 -0.000253172 0.000045807 0.000004028 20 6 -0.000394801 0.002382595 -0.004784362 21 6 -0.000823881 -0.001008636 0.002294197 22 6 -0.000057825 0.000558347 -0.001268091 23 6 0.000501518 0.000293417 -0.000853736 24 6 -0.000812647 0.000154844 -0.000098147 25 6 0.001438216 -0.000932814 0.001340806 26 1 0.000016597 0.000101264 0.000368040 27 1 0.001127027 -0.000467035 0.000408083 28 1 0.000107260 -0.000422904 0.000868911 29 1 -0.000845634 -0.000156035 0.000913031 30 1 -0.000202172 0.000281396 -0.000078061 31 1 0.000605531 -0.001515732 -0.001377672 32 6 -0.002314643 0.002183879 -0.010058500 33 8 0.000668101 -0.001503647 0.003806564 34 8 0.000060373 0.001578458 0.003720366 35 6 0.002356161 -0.000990280 -0.000890160 36 1 -0.000504553 -0.000416513 0.001752410 37 1 0.000647796 0.001582503 0.000053738 38 1 -0.001363581 -0.000322794 -0.001161512 39 6 0.001405490 -0.000686141 0.003760248 40 8 0.000911886 -0.000651590 -0.001754273 41 8 0.000272780 -0.001907212 -0.001069838 42 6 -0.001898945 0.001709577 0.000400592 43 1 -0.001332628 -0.000928830 -0.000050802 44 1 0.000698276 0.000245441 -0.001670929 45 1 0.001223770 -0.000380870 0.001269538 46 1 -0.001285456 0.000843931 0.000503799 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058500 RMS 0.001702754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003119478 RMS 0.000899417 Search for a local minimum. Step number 8 out of a maximum of 249 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 7 8 DE= 1.50D-04 DEPred=-8.09D-04 R=-1.85D-01 Trust test=-1.85D-01 RLast= 5.96D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00168 0.00388 0.00639 0.01203 0.01301 Eigenvalues --- 0.01525 0.01527 0.01699 0.01822 0.02173 Eigenvalues --- 0.02179 0.02577 0.02614 0.02693 0.02697 Eigenvalues --- 0.02743 0.02754 0.02775 0.02780 0.02784 Eigenvalues --- 0.02791 0.02792 0.02818 0.02831 0.02833 Eigenvalues --- 0.02868 0.02870 0.02874 0.02875 0.02887 Eigenvalues --- 0.02888 0.02902 0.02902 0.04126 0.04655 Eigenvalues --- 0.04789 0.04937 0.05230 0.06036 0.06286 Eigenvalues --- 0.06441 0.10281 0.10348 0.10772 0.10788 Eigenvalues --- 0.12832 0.15372 0.15750 0.15971 0.15991 Eigenvalues --- 0.15991 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16018 0.16024 0.16230 0.16612 Eigenvalues --- 0.17790 0.21974 0.21982 0.22000 0.22003 Eigenvalues --- 0.22540 0.22774 0.23331 0.23478 0.24418 Eigenvalues --- 0.24891 0.24964 0.24977 0.24983 0.25000 Eigenvalues --- 0.25012 0.25067 0.25181 0.26654 0.28153 Eigenvalues --- 0.29183 0.29473 0.29622 0.29875 0.31939 Eigenvalues --- 0.31947 0.31961 0.31983 0.32055 0.32068 Eigenvalues --- 0.32104 0.32390 0.33094 0.33187 0.33192 Eigenvalues --- 0.33198 0.33254 0.33273 0.33672 0.33676 Eigenvalues --- 0.33684 0.33694 0.33785 0.34363 0.39450 Eigenvalues --- 0.43597 0.45233 0.50046 0.50051 0.50081 Eigenvalues --- 0.50328 0.51716 0.52233 0.52508 0.52858 Eigenvalues --- 0.52887 0.54674 0.55073 0.55085 0.56355 Eigenvalues --- 0.56429 0.56559 0.57353 0.57365 0.59560 Eigenvalues --- 0.99572 0.99836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.25553748D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43845 0.30034 0.26121 Iteration 1 RMS(Cart)= 0.10024019 RMS(Int)= 0.00199764 Iteration 2 RMS(Cart)= 0.00408968 RMS(Int)= 0.00006251 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00006246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96737 -0.00311 -0.00426 -0.00395 -0.00810 2.95927 R2 2.86636 0.00156 0.00518 0.00153 0.00675 2.87310 R3 2.89908 0.00233 0.00185 0.00332 0.00517 2.90425 R4 2.06402 0.00123 0.00110 0.00108 0.00218 2.06620 R5 2.87891 -0.00019 -0.00030 0.00061 0.00038 2.87929 R6 2.06250 0.00058 0.00195 -0.00026 0.00169 2.06419 R7 2.90299 0.00087 0.00076 0.00140 0.00215 2.90515 R8 2.55615 0.00096 -0.00032 0.00242 0.00205 2.55819 R9 2.79611 -0.00113 0.00124 -0.00533 -0.00409 2.79202 R10 2.05224 0.00004 0.00018 -0.00028 -0.00010 2.05214 R11 2.74919 -0.00278 -0.00423 -0.00356 -0.00791 2.74128 R12 2.55229 0.00175 0.00136 0.00240 0.00368 2.55597 R13 2.05285 -0.00016 0.00008 -0.00049 -0.00041 2.05244 R14 2.79096 0.00033 0.00301 -0.00440 -0.00139 2.78957 R15 2.65751 0.00268 0.00434 0.00128 0.00562 2.66313 R16 2.65533 0.00250 0.00328 0.00185 0.00513 2.66046 R17 2.62902 0.00037 -0.00180 0.00127 -0.00053 2.62849 R18 2.05260 -0.00028 -0.00028 -0.00061 -0.00089 2.05171 R19 2.64192 -0.00051 -0.00031 -0.00038 -0.00069 2.64123 R20 2.05061 0.00128 0.00220 0.00081 0.00300 2.05361 R21 2.63458 0.00061 -0.00134 0.00139 0.00005 2.63463 R22 2.05051 0.00099 0.00180 0.00049 0.00229 2.05280 R23 2.63617 -0.00027 -0.00045 -0.00008 -0.00054 2.63564 R24 2.05031 0.00128 0.00235 0.00071 0.00306 2.05337 R25 2.05344 -0.00078 -0.00096 -0.00133 -0.00229 2.05115 R26 2.65606 0.00233 0.00323 0.00162 0.00485 2.66091 R27 2.65876 0.00248 0.00355 0.00146 0.00501 2.66377 R28 2.63724 -0.00036 -0.00083 -0.00007 -0.00090 2.63634 R29 2.05119 0.00029 0.00001 0.00005 0.00006 2.05125 R30 2.63424 0.00064 -0.00112 0.00132 0.00020 2.63445 R31 2.05048 0.00124 0.00221 0.00070 0.00291 2.05339 R32 2.64170 -0.00007 -0.00029 0.00007 -0.00022 2.64148 R33 2.05064 0.00097 0.00180 0.00046 0.00226 2.05290 R34 2.62877 0.00035 -0.00166 0.00120 -0.00047 2.62831 R35 2.05058 0.00128 0.00220 0.00081 0.00301 2.05359 R36 2.05192 -0.00022 -0.00001 -0.00065 -0.00066 2.05126 R37 2.29318 0.00058 0.00061 -0.00020 0.00041 2.29360 R38 2.53778 0.00165 -0.00041 0.00262 0.00220 2.53998 R39 2.72151 -0.00082 -0.00034 -0.00203 -0.00236 2.71915 R40 2.06009 0.00186 0.00308 0.00156 0.00464 2.06472 R41 2.05555 0.00164 0.00220 0.00175 0.00395 2.05950 R42 2.06049 0.00176 0.00296 0.00148 0.00443 2.06492 R43 2.28234 0.00153 0.00069 0.00056 0.00125 2.28360 R44 2.55608 0.00153 0.00249 0.00057 0.00306 2.55914 R45 2.72203 -0.00074 0.00009 -0.00196 -0.00187 2.72016 R46 2.05606 0.00158 0.00218 0.00162 0.00380 2.05986 R47 2.06020 0.00178 0.00310 0.00138 0.00448 2.06468 R48 2.06078 0.00174 0.00272 0.00149 0.00421 2.06499 A1 1.97085 0.00086 0.00725 -0.00062 0.00686 1.97771 A2 1.88706 -0.00055 0.00157 0.00005 0.00148 1.88854 A3 1.87240 -0.00070 -0.00385 -0.00356 -0.00746 1.86494 A4 1.93926 -0.00020 -0.00607 0.00035 -0.00573 1.93353 A5 1.93407 -0.00018 -0.00327 0.00256 -0.00081 1.93326 A6 1.85509 0.00074 0.00442 0.00116 0.00564 1.86073 A7 1.95488 0.00076 0.01336 -0.00264 0.01092 1.96580 A8 1.87927 -0.00093 -0.00684 -0.00748 -0.01440 1.86487 A9 1.90964 -0.00037 -0.00170 0.00563 0.00381 1.91345 A10 1.92612 -0.00036 -0.00595 0.00072 -0.00535 1.92078 A11 1.98497 -0.00002 -0.00543 0.00214 -0.00334 1.98163 A12 1.80023 0.00086 0.00556 0.00138 0.00703 1.80726 A13 2.06222 -0.00098 -0.00387 -0.00249 -0.00612 2.05611 A14 2.07217 -0.00021 -0.00070 0.00090 0.00007 2.07224 A15 2.14840 0.00120 0.00452 0.00150 0.00589 2.15429 A16 2.09653 -0.00046 0.00233 -0.00382 -0.00152 2.09502 A17 2.14180 0.00048 0.00374 0.00088 0.00468 2.14648 A18 2.04453 -0.00002 -0.00622 0.00284 -0.00342 2.04111 A19 2.13469 0.00104 0.00775 0.00047 0.00826 2.14295 A20 2.04839 -0.00037 -0.00841 0.00320 -0.00523 2.04316 A21 2.09942 -0.00065 0.00086 -0.00354 -0.00270 2.09671 A22 2.06023 -0.00211 -0.00593 -0.00480 -0.01054 2.04969 A23 2.06633 0.00312 0.00401 0.00712 0.01103 2.07736 A24 2.15473 -0.00099 0.00219 -0.00215 -0.00006 2.15467 A25 2.10978 -0.00002 0.00409 -0.00185 0.00224 2.11202 A26 2.11423 0.00201 0.00194 0.00399 0.00594 2.12017 A27 2.05916 -0.00199 -0.00603 -0.00215 -0.00818 2.05098 A28 2.11201 0.00088 0.00312 0.00153 0.00465 2.11666 A29 2.08327 -0.00019 0.00398 -0.00195 0.00202 2.08529 A30 2.08747 -0.00069 -0.00704 0.00045 -0.00659 2.08088 A31 2.10079 0.00001 0.00082 -0.00047 0.00036 2.10115 A32 2.08668 0.00011 -0.00030 0.00009 -0.00021 2.08646 A33 2.09562 -0.00012 -0.00050 0.00038 -0.00012 2.09550 A34 2.08235 0.00013 -0.00164 -0.00007 -0.00170 2.08065 A35 2.09963 -0.00005 0.00083 0.00004 0.00088 2.10051 A36 2.10113 -0.00008 0.00083 0.00002 0.00085 2.10199 A37 2.10001 0.00041 0.00151 0.00014 0.00165 2.10166 A38 2.09843 -0.00038 -0.00104 -0.00019 -0.00123 2.09720 A39 2.08474 -0.00003 -0.00046 0.00005 -0.00041 2.08433 A40 2.11177 0.00055 0.00232 0.00099 0.00332 2.11509 A41 2.09905 -0.00007 0.00088 -0.00077 0.00013 2.09917 A42 2.07232 -0.00049 -0.00332 -0.00020 -0.00351 2.06881 A43 2.11852 -0.00048 -0.00005 -0.00107 -0.00112 2.11740 A44 2.10541 0.00187 0.00546 0.00217 0.00763 2.11304 A45 2.05922 -0.00139 -0.00540 -0.00109 -0.00649 2.05273 A46 2.10971 0.00052 0.00245 0.00086 0.00332 2.11302 A47 2.10131 -0.00035 0.00136 -0.00218 -0.00082 2.10049 A48 2.07210 -0.00017 -0.00390 0.00132 -0.00258 2.06952 A49 2.10220 0.00011 0.00078 -0.00034 0.00044 2.10263 A50 2.08262 0.00012 0.00005 0.00021 0.00026 2.08288 A51 2.09837 -0.00023 -0.00083 0.00013 -0.00069 2.09767 A52 2.08153 0.00032 -0.00104 0.00029 -0.00075 2.08078 A53 2.10173 -0.00019 0.00049 -0.00021 0.00028 2.10201 A54 2.09984 -0.00012 0.00057 -0.00007 0.00050 2.10034 A55 2.10067 0.00007 0.00064 -0.00012 0.00053 2.10120 A56 2.09628 -0.00015 -0.00069 0.00032 -0.00037 2.09591 A57 2.08609 0.00008 0.00008 -0.00019 -0.00011 2.08598 A58 2.11268 0.00037 0.00269 0.00040 0.00310 2.11577 A59 2.08507 0.00003 0.00307 -0.00091 0.00215 2.08722 A60 2.08485 -0.00040 -0.00568 0.00053 -0.00515 2.07970 A61 2.15794 -0.00165 0.00135 -0.00399 -0.00226 2.15567 A62 1.96424 0.00199 -0.00059 0.00605 0.00584 1.97008 A63 2.15604 0.00004 0.00158 -0.00107 0.00089 2.15693 A64 2.01357 0.00044 0.00042 0.00101 0.00143 2.01500 A65 1.93002 -0.00041 -0.00187 -0.00095 -0.00282 1.92720 A66 1.83440 0.00100 0.00197 0.00341 0.00538 1.83977 A67 1.93120 -0.00079 -0.00173 -0.00089 -0.00262 1.92858 A68 1.93184 -0.00006 0.00067 -0.00031 0.00035 1.93219 A69 1.90434 0.00014 0.00029 -0.00092 -0.00063 1.90371 A70 1.93159 0.00013 0.00067 -0.00023 0.00044 1.93203 A71 2.20263 0.00057 -0.00406 0.00391 -0.00016 2.20247 A72 1.91851 0.00018 0.00557 -0.00190 0.00367 1.92218 A73 2.16090 -0.00068 -0.00098 -0.00171 -0.00269 2.15821 A74 2.00743 0.00148 0.00058 0.00335 0.00393 2.01136 A75 1.83636 0.00089 0.00167 0.00313 0.00480 1.84116 A76 1.93203 -0.00068 -0.00265 -0.00122 -0.00387 1.92816 A77 1.93063 -0.00074 -0.00174 -0.00121 -0.00294 1.92768 A78 1.93213 0.00007 0.00073 -0.00011 0.00062 1.93275 A79 1.93012 0.00017 0.00122 -0.00002 0.00120 1.93133 A80 1.90226 0.00029 0.00073 -0.00050 0.00023 1.90249 D1 -0.74677 -0.00041 0.03286 -0.01440 0.01837 -0.72839 D2 -2.86747 0.00019 0.03668 -0.00866 0.02796 -2.83952 D3 1.47086 -0.00016 0.03446 -0.00921 0.02523 1.49610 D4 1.40621 -0.00048 0.03113 -0.01434 0.01673 1.42294 D5 -0.71449 0.00012 0.03494 -0.00859 0.02632 -0.68818 D6 -2.65934 -0.00023 0.03272 -0.00914 0.02359 -2.63575 D7 -2.88277 -0.00024 0.03509 -0.01475 0.02027 -2.86250 D8 1.27971 0.00036 0.03890 -0.00900 0.02985 1.30956 D9 -0.66514 0.00001 0.03668 -0.00955 0.02713 -0.63801 D10 0.53671 -0.00000 -0.02143 0.01434 -0.00713 0.52958 D11 -2.66860 0.00030 -0.01644 0.01708 0.00061 -2.66799 D12 -1.58708 0.00024 -0.02413 0.01447 -0.00972 -1.59680 D13 1.49079 0.00054 -0.01915 0.01720 -0.00198 1.48881 D14 2.63780 -0.00044 -0.02375 0.01116 -0.01259 2.62521 D15 -0.56751 -0.00013 -0.01876 0.01390 -0.00485 -0.57236 D16 -1.69494 -0.00116 0.14041 -0.04275 0.09755 -1.59739 D17 1.39665 0.00026 0.15686 -0.03624 0.12053 1.51718 D18 0.47706 -0.00059 0.14658 -0.04326 0.10341 0.58046 D19 -2.71454 0.00083 0.16304 -0.03675 0.12639 -2.58815 D20 2.58264 -0.00046 0.14190 -0.03923 0.10265 2.68529 D21 -0.60896 0.00096 0.15835 -0.03272 0.12564 -0.48333 D22 0.51967 -0.00005 -0.03075 0.00608 -0.02467 0.49500 D23 -2.65103 -0.00003 -0.03263 0.00269 -0.02991 -2.68094 D24 2.61321 -0.00097 -0.03473 -0.00463 -0.03935 2.57386 D25 -0.55749 -0.00096 -0.03662 -0.00802 -0.04460 -0.60208 D26 -1.65678 -0.00015 -0.03499 -0.00110 -0.03612 -1.69290 D27 1.45571 -0.00013 -0.03687 -0.00448 -0.04137 1.41435 D28 1.71343 0.00145 0.04386 -0.00524 0.03851 1.75194 D29 -1.32443 -0.00256 -0.01666 -0.01549 -0.03221 -1.35664 D30 -2.36923 0.00214 0.05612 -0.00261 0.05358 -2.31565 D31 0.87610 -0.00187 -0.00440 -0.01286 -0.01714 0.85896 D32 -0.28298 0.00224 0.04964 0.00025 0.04986 -0.23312 D33 2.96234 -0.00177 -0.01088 -0.00999 -0.02086 2.94148 D34 3.06366 0.00014 0.00653 -0.00297 0.00361 3.06727 D35 -0.04993 0.00015 0.01189 0.00133 0.01326 -0.03667 D36 -0.04747 0.00015 0.00862 0.00059 0.00924 -0.03823 D37 3.12212 0.00017 0.01398 0.00489 0.01890 3.14102 D38 -0.41170 0.00006 0.06887 -0.01395 0.05492 -0.35678 D39 2.72031 0.00014 0.07080 -0.01261 0.05818 2.77850 D40 2.69927 0.00003 0.06671 -0.01758 0.04914 2.74841 D41 -0.45190 0.00011 0.06864 -0.01625 0.05240 -0.39950 D42 -0.21259 0.00029 0.00656 -0.00114 0.00546 -0.20712 D43 2.96886 -0.00002 -0.00053 -0.00504 -0.00559 2.96327 D44 2.95622 0.00031 0.01160 0.00313 0.01482 2.97104 D45 -0.14552 0.00000 0.00451 -0.00076 0.00377 -0.14175 D46 -0.06170 0.00005 -0.00038 -0.00655 -0.00695 -0.06865 D47 -3.13609 -0.00044 -0.00569 -0.00979 -0.01548 3.13161 D48 3.03891 0.00037 0.00678 -0.00239 0.00438 3.04329 D49 -0.03549 -0.00011 0.00148 -0.00563 -0.00415 -0.03964 D50 2.73012 0.00014 0.07383 -0.01280 0.06101 2.79113 D51 -0.40835 0.00018 0.07493 -0.01231 0.06259 -0.34576 D52 -0.47889 0.00044 0.07885 -0.00999 0.06888 -0.41001 D53 2.66582 0.00047 0.07994 -0.00949 0.07047 2.73629 D54 3.12024 0.00008 0.00678 -0.00062 0.00616 3.12640 D55 -0.05345 0.00014 0.00874 0.00039 0.00913 -0.04431 D56 -0.02439 0.00005 0.00575 -0.00109 0.00467 -0.01972 D57 3.08512 0.00012 0.00771 -0.00007 0.00764 3.09275 D58 -3.11962 -0.00009 -0.00667 0.00063 -0.00605 -3.12567 D59 0.01113 -0.00017 -0.01455 0.00291 -0.01164 -0.00050 D60 0.02501 -0.00006 -0.00564 0.00111 -0.00454 0.02047 D61 -3.12742 -0.00014 -0.01352 0.00339 -0.01012 -3.13755 D62 0.00945 -0.00002 -0.00198 0.00000 -0.00197 0.00748 D63 3.13651 0.00000 0.00009 -0.00001 0.00008 3.13659 D64 -3.09997 -0.00009 -0.00412 -0.00097 -0.00509 -3.10507 D65 0.02709 -0.00007 -0.00205 -0.00099 -0.00304 0.02404 D66 0.00554 0.00002 -0.00199 0.00112 -0.00086 0.00467 D67 3.13444 0.00006 0.00086 0.00089 0.00175 3.13619 D68 -3.12145 -0.00000 -0.00407 0.00114 -0.00293 -3.12437 D69 0.00746 0.00003 -0.00122 0.00091 -0.00031 0.00715 D70 -0.00491 -0.00002 0.00210 -0.00109 0.00100 -0.00391 D71 3.13447 0.00006 0.00304 0.00002 0.00306 3.13753 D72 -3.13381 -0.00006 -0.00075 -0.00086 -0.00162 -3.13542 D73 0.00557 0.00002 0.00019 0.00025 0.00044 0.00602 D74 -0.01071 0.00002 0.00175 -0.00006 0.00169 -0.00902 D75 3.14156 0.00010 0.00945 -0.00230 0.00716 -3.13447 D76 3.13308 -0.00006 0.00082 -0.00116 -0.00035 3.13272 D77 0.00216 0.00002 0.00852 -0.00340 0.00512 0.00728 D78 -3.12286 0.00003 -0.00330 0.00118 -0.00213 -3.12499 D79 0.00603 -0.00005 -0.00938 0.00133 -0.00804 -0.00201 D80 0.02807 -0.00007 -0.00521 -0.00014 -0.00536 0.02271 D81 -3.12623 -0.00015 -0.01129 0.00002 -0.01127 -3.13750 D82 3.12269 0.00002 0.00430 -0.00090 0.00340 3.12610 D83 -0.05620 0.00008 0.00707 -0.00034 0.00673 -0.04946 D84 -0.02816 0.00010 0.00618 0.00039 0.00657 -0.02159 D85 3.07613 0.00016 0.00895 0.00095 0.00990 3.08604 D86 -0.01064 -0.00001 0.00083 -0.00012 0.00070 -0.00994 D87 3.13282 -0.00004 0.00041 -0.00077 -0.00037 3.13245 D88 -3.13973 0.00007 0.00674 -0.00025 0.00649 -3.13324 D89 0.00373 0.00004 0.00632 -0.00090 0.00543 0.00915 D90 -0.00753 0.00004 0.00266 0.00012 0.00278 -0.00474 D91 -3.13545 -0.00000 0.00036 -0.00027 0.00009 -3.13536 D92 3.13218 0.00006 0.00308 0.00078 0.00386 3.13604 D93 0.00426 0.00002 0.00078 0.00038 0.00116 0.00542 D94 0.00748 -0.00001 -0.00170 0.00012 -0.00159 0.00590 D95 -3.11621 -0.00006 -0.00449 -0.00012 -0.00460 -3.12081 D96 3.13542 0.00003 0.00059 0.00051 0.00111 3.13653 D97 0.01173 -0.00002 -0.00219 0.00028 -0.00191 0.00982 D98 0.01074 -0.00004 -0.00276 -0.00036 -0.00312 0.00762 D99 -3.09356 -0.00011 -0.00569 -0.00090 -0.00659 -3.10015 D100 3.13453 0.00000 -0.00000 -0.00013 -0.00012 3.13441 D101 0.03023 -0.00007 -0.00293 -0.00066 -0.00359 0.02664 D102 3.07401 0.00197 0.03181 0.00667 0.03854 3.11255 D103 0.03602 -0.00192 -0.02860 -0.00336 -0.03202 0.00400 D104 1.05722 -0.00031 -0.00248 -0.00082 -0.00330 1.05392 D105 -3.14057 -0.00001 -0.00152 0.00030 -0.00122 3.14139 D106 -1.05487 0.00031 -0.00048 0.00156 0.00108 -1.05379 D107 -3.05057 -0.00121 -0.02617 -0.00965 -0.03579 -3.08636 D108 0.04246 0.00022 -0.01024 -0.00314 -0.01342 0.02904 D109 -3.13978 -0.00000 -0.00317 0.00005 -0.00312 3.14029 D110 -1.05184 0.00025 -0.00272 0.00112 -0.00160 -1.05344 D111 1.05859 -0.00033 -0.00468 -0.00113 -0.00581 1.05278 Item Value Threshold Converged? Maximum Force 0.003119 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.559268 0.001800 NO RMS Displacement 0.100374 0.001200 NO Predicted change in Energy=-6.573016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094751 0.083121 -0.087178 2 6 0 0.073938 0.036047 1.477953 3 6 0 1.472119 0.043284 2.083397 4 6 0 2.459617 0.651157 1.384866 5 1 0 3.453808 0.738496 1.812933 6 6 0 2.251086 1.248704 0.079585 7 6 0 1.127612 1.048499 -0.646465 8 6 0 0.894727 1.658658 -1.970313 9 6 0 1.562896 2.838808 -2.353506 10 6 0 1.361161 3.408568 -3.606258 11 6 0 0.476806 2.821777 -4.515711 12 6 0 -0.204868 1.661847 -4.150152 13 6 0 -0.003520 1.090771 -2.893739 14 1 0 -0.545067 0.183976 -2.643557 15 1 0 -0.898857 1.194914 -4.843726 16 1 0 0.315922 3.270034 -5.492042 17 1 0 1.887619 4.321735 -3.870715 18 1 0 2.227918 3.329016 -1.649076 19 1 0 3.057427 1.856738 -0.320078 20 6 0 1.673552 -0.569013 3.412847 21 6 0 0.597066 -0.764851 4.299156 22 6 0 0.796288 -1.325510 5.561001 23 6 0 2.071178 -1.716334 5.967691 24 6 0 3.148573 -1.545298 5.093706 25 6 0 2.952143 -0.985268 3.835844 26 1 0 3.795757 -0.897381 3.158455 27 1 0 4.145112 -1.862791 5.388749 28 1 0 2.224735 -2.158168 6.948178 29 1 0 -0.053266 -1.456050 6.225781 30 1 0 -0.407142 -0.464286 4.017231 31 1 0 -0.451707 -0.878931 1.760233 32 6 0 -0.834033 1.153713 2.016301 33 8 0 -1.973017 0.968842 2.392666 34 8 0 -0.247314 2.362669 1.988103 35 6 0 -1.062651 3.456510 2.445493 36 1 0 -1.362141 3.300264 3.484569 37 1 0 -0.435435 4.343107 2.354394 38 1 0 -1.957927 3.551507 1.826240 39 6 0 0.342260 -1.341767 -0.607157 40 8 0 1.417596 -1.834045 -0.855368 41 8 0 -0.832132 -2.005984 -0.723699 42 6 0 -0.721596 -3.380572 -1.136378 43 1 0 -1.744284 -3.755632 -1.176485 44 1 0 -0.246038 -3.447933 -2.117726 45 1 0 -0.130384 -3.949484 -0.414644 46 1 0 -0.911933 0.362965 -0.409314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565976 0.000000 3 C 2.571017 1.523655 0.000000 4 C 2.842916 2.465459 1.353738 0.000000 5 H 3.914486 3.468309 2.117442 1.085948 0.000000 6 C 2.456863 2.857611 2.464769 1.450623 2.170564 7 C 1.520381 2.578456 2.929384 2.461387 3.399401 8 C 2.582339 3.898345 4.401747 3.836817 4.659242 9 C 3.858174 4.975192 5.244931 4.423274 5.034488 10 C 5.004630 6.235386 6.611325 5.807000 6.393441 11 C 5.220930 6.621676 7.229032 6.592416 7.297557 12 C 4.369200 5.864854 6.655010 6.225544 7.056689 13 C 2.983589 4.497792 5.295906 4.956488 5.850639 14 H 2.637160 4.170359 5.141297 5.047235 6.013218 15 H 4.984786 6.500225 7.411668 7.097210 7.966500 16 H 6.278367 7.687526 8.314805 7.664582 8.343720 17 H 5.957800 7.089767 7.343652 6.435950 6.899014 18 H 4.186379 5.026090 5.029773 4.053322 4.494341 19 H 3.460840 3.930526 3.402721 2.172013 2.440762 20 C 3.894620 2.582379 1.477471 2.493876 2.727383 21 C 4.495698 2.978975 2.515629 3.737280 4.074597 22 C 5.863303 4.364277 3.797904 4.910599 5.036919 23 C 6.618590 5.217045 4.306143 5.172831 5.019947 24 C 6.230500 5.002769 3.794212 4.365153 4.009034 25 C 4.969531 3.858341 2.513853 2.987935 2.704663 26 H 5.019259 4.188951 2.727616 2.707185 2.145566 27 H 7.083627 5.956036 4.658687 5.019153 4.475607 28 H 7.684818 6.274063 5.392486 6.236818 6.022626 29 H 6.499569 4.978394 4.661990 5.847167 6.048871 30 H 4.171057 2.632433 2.743896 4.048687 4.605709 31 H 2.153389 1.092323 2.157782 3.310268 4.227516 32 C 2.536421 1.537338 2.560447 3.391077 4.312696 33 O 3.348103 2.428340 3.580680 4.556845 5.462562 34 O 3.101635 2.403462 2.888785 3.258934 4.045606 35 C 4.374215 3.731962 4.266882 4.626155 5.309062 36 H 5.022939 4.091937 4.539188 5.102192 5.705295 37 H 4.938608 4.424746 4.711759 4.790804 5.330348 38 H 4.461430 4.075321 4.913143 5.302975 6.099187 39 C 1.536862 2.513574 3.230176 3.524643 4.457136 40 O 2.452664 3.278269 3.487646 3.504381 4.228942 41 O 2.372473 3.136578 4.169995 4.726739 5.686471 42 C 3.710042 4.375029 5.186726 5.721156 6.564994 43 H 4.393708 4.972807 5.950114 6.607049 7.493596 44 H 4.087494 5.016912 5.726264 6.032517 6.831188 45 H 4.052138 4.416801 4.974980 5.577835 6.307590 46 H 1.093388 2.154203 3.464031 3.830077 4.913156 6 7 8 9 10 6 C 0.000000 7 C 1.352562 0.000000 8 C 2.491957 1.476178 0.000000 9 C 2.986966 2.511706 1.409270 0.000000 10 C 4.363762 3.792736 2.440505 1.390939 0.000000 11 C 5.171013 4.305709 2.829586 2.419713 1.397681 12 C 4.908469 3.798357 2.441478 2.781755 2.408173 13 C 3.734815 2.516244 1.407856 2.408556 2.782484 14 H 4.045692 2.744746 2.168168 3.402319 3.867621 15 H 5.845000 4.663155 3.418846 3.868309 3.396950 16 H 6.234874 5.392001 3.915881 3.404601 2.160531 17 H 5.018017 4.656981 3.418968 2.146262 1.086724 18 H 2.704904 2.723355 2.161177 1.085716 2.141999 19 H 1.086104 2.117538 2.727596 2.707935 4.010545 20 C 3.840348 4.403681 5.877712 6.698979 8.073821 21 C 4.959331 5.294231 6.728167 7.627391 8.972003 22 C 6.228077 6.654197 8.101582 8.976005 10.332920 23 C 6.594968 7.230607 8.705545 9.499999 10.882520 24 C 5.809762 6.615257 8.077469 8.786109 10.169808 25 C 4.426239 5.249401 6.703339 7.406863 8.787599 26 H 4.058464 5.038140 6.422894 7.023282 8.380322 27 H 6.438630 7.348791 8.781879 9.418885 10.791096 28 H 7.667140 8.316549 9.791657 10.579656 11.963713 29 H 7.099398 7.409116 8.819073 9.729437 11.060475 30 H 5.050304 5.137514 6.484785 7.441624 8.731751 31 H 3.828380 3.464307 4.708419 5.899411 7.104109 32 C 3.643878 3.308994 4.374548 5.261181 6.443324 33 O 4.824076 4.342415 5.266439 6.206899 7.283962 34 O 3.335470 3.249371 4.179586 4.727910 5.914218 35 C 4.631715 4.489541 5.153925 5.505038 6.519269 36 H 5.371985 5.323041 6.127321 6.546136 7.596574 37 H 4.686947 4.722575 5.261053 5.331093 6.295276 38 H 5.105829 4.679730 5.112174 5.511298 6.367796 39 C 3.290254 2.516286 3.341551 4.692217 5.709505 40 O 3.327489 2.904615 3.703440 4.909286 5.920774 41 O 4.554612 3.629935 4.238595 5.644860 6.514373 42 C 5.634323 4.824547 5.357405 6.736542 7.518684 43 H 6.525648 5.622133 6.075285 7.470573 8.177613 44 H 5.755190 4.926401 5.234534 6.546064 7.197946 45 H 5.739061 5.159082 5.909502 7.259979 8.157943 46 H 3.320880 2.164704 2.716534 4.004305 4.966197 11 12 13 14 15 11 C 0.000000 12 C 1.394185 0.000000 13 C 2.420307 1.394719 0.000000 14 H 3.392224 2.137678 1.085423 0.000000 15 H 2.155626 1.086597 2.148237 2.447020 0.000000 16 H 1.086296 2.158277 3.406231 4.287065 2.490406 17 H 2.157843 3.395819 3.869110 4.954284 4.299792 18 H 3.397246 3.866947 3.396799 4.309259 4.953474 19 H 5.019386 5.034879 4.071834 4.601592 6.045956 20 C 8.705842 8.105809 6.733534 6.493789 8.826082 21 C 9.517366 8.827387 7.452636 7.099719 9.469465 22 C 10.901476 10.209461 8.829538 8.449412 10.839022 23 C 11.534218 10.907026 9.524135 9.198343 11.583748 24 C 10.888093 10.343125 8.982417 8.746348 11.074430 25 C 9.506280 8.986103 7.637615 7.455216 9.742604 26 H 9.150978 8.716098 7.417297 7.326352 9.510625 27 H 11.554219 11.060561 9.722874 9.523916 11.810789 28 H 12.620453 11.986175 10.601134 10.254697 12.651046 29 H 11.574128 10.835324 9.468602 9.033090 11.413878 30 H 9.186439 8.442008 7.095253 6.693681 9.028360 31 H 7.344715 6.438099 5.073465 4.531209 6.936357 32 C 6.867890 6.219259 4.980182 4.768456 6.860457 33 O 7.560468 6.812861 5.642683 5.293260 7.319174 34 O 6.560085 6.178278 5.050697 5.127147 6.961468 35 C 7.157596 6.889059 5.935140 6.072546 7.633765 36 H 8.222843 7.893836 6.885530 6.923351 8.602769 37 H 7.095418 7.039277 6.189276 6.503069 7.870121 38 H 6.832333 6.508555 5.670373 5.771960 7.152874 39 C 5.712267 4.676949 3.356377 2.694841 5.091526 40 O 5.996656 5.070429 3.837848 3.334978 5.517930 41 O 6.276939 5.058362 3.871120 2.926464 5.217742 42 C 7.164161 5.897104 4.857660 3.874113 5.891598 43 H 7.703635 6.368797 5.428338 4.371606 6.218627 44 H 6.751452 5.499300 4.610949 3.681940 5.423401 45 H 7.939611 6.741410 5.618379 4.714394 6.831702 46 H 4.983659 4.022549 2.743590 2.271227 4.511798 16 17 18 19 20 16 H 0.000000 17 H 2.490985 0.000000 18 H 4.292737 2.457025 0.000000 19 H 6.021832 4.477910 2.149866 0.000000 20 C 9.791756 8.775848 6.412879 4.661986 0.000000 21 C 10.593720 9.710081 7.402763 5.853497 1.408091 22 C 11.979964 11.047155 8.700540 7.058792 2.440583 23 C 12.620232 11.544964 9.137574 7.299012 2.828724 24 C 11.969519 10.787627 8.370881 6.394624 2.440103 25 C 10.586156 9.417459 7.015832 5.035849 1.409606 26 H 10.213113 8.960434 6.590364 4.497832 2.162474 27 H 12.625379 11.361439 8.953294 6.899903 3.418575 28 H 13.706495 12.615515 10.199116 8.345082 3.915070 29 H 12.640393 11.793602 9.492841 7.968642 3.417797 30 H 10.241789 9.507450 7.310247 6.016863 2.169225 31 H 8.390390 8.014171 6.042399 4.911781 2.709965 32 C 7.885203 7.218082 5.248092 4.593078 3.347553 33 O 8.526626 8.085564 6.289194 5.783832 4.086959 34 O 7.555998 6.536178 4.504406 4.062632 3.783436 35 C 8.058517 7.024755 5.254483 5.213703 4.962602 36 H 9.132160 8.105834 6.264476 6.007636 4.918524 37 H 7.955034 6.644472 4.914224 5.053208 5.449502 38 H 7.668564 6.916413 5.445055 5.712503 5.716961 39 C 6.717999 6.716710 5.143687 4.205352 4.304640 40 O 6.983127 6.870725 5.286189 4.073998 4.459089 41 O 7.203575 7.572370 6.219522 5.496563 5.045230 42 C 8.017407 8.579635 7.347181 6.509745 5.859782 43 H 8.498734 9.257076 8.135968 7.435628 6.549666 44 H 7.538759 8.245799 7.229601 6.502612 6.523822 45 H 8.837455 9.188571 7.749966 6.624448 5.415853 46 H 5.982709 5.957403 4.493677 4.242068 4.707678 21 22 23 24 25 21 C 0.000000 22 C 1.395092 0.000000 23 C 2.421226 1.394090 0.000000 24 C 2.783989 2.408302 1.397813 0.000000 25 C 2.410317 2.782022 2.419778 1.390840 0.000000 26 H 3.398586 3.866826 3.396566 2.140990 1.085479 27 H 3.870570 3.396022 2.158199 1.086712 2.145865 28 H 3.407044 2.158249 1.086347 2.160591 3.404620 29 H 2.147690 1.086607 2.155835 3.397254 3.868581 30 H 1.085475 2.138499 3.393228 3.869172 3.404280 31 H 2.749376 4.025266 4.976836 4.951575 3.988190 32 C 3.307622 4.622704 5.682509 5.711062 4.713926 33 O 3.639467 4.792854 6.028805 6.312464 5.491676 34 O 3.979363 5.239979 6.152300 6.037303 4.985916 35 C 4.900063 6.002480 6.998934 7.054468 6.146628 36 H 4.585543 5.510733 6.566569 6.812880 6.091160 37 H 5.562319 6.628174 7.487045 7.417699 6.485519 38 H 5.592338 6.731971 7.818916 7.920233 6.980660 39 C 4.946683 6.184867 6.808677 6.357409 5.165156 40 O 5.327810 6.466407 6.855301 6.202510 5.008265 41 O 5.367689 6.527806 7.299849 7.064024 6.012655 42 C 6.174617 7.168133 7.812622 7.560448 6.629994 43 H 6.664033 7.599587 8.351990 8.254751 7.406402 44 H 7.006150 8.034549 8.587310 8.194398 7.192918 45 H 5.735066 6.591836 7.111120 6.846428 6.029527 46 H 5.071364 6.435342 7.340887 7.100169 5.896624 26 27 28 29 30 26 H 0.000000 27 H 2.455255 0.000000 28 H 4.291817 2.491367 0.000000 29 H 4.953340 4.300283 2.490806 0.000000 30 H 4.311546 4.955794 4.287944 2.446736 0.000000 31 H 4.471724 5.938422 5.976166 4.520281 2.295203 32 C 5.190997 6.727896 6.681917 5.013999 2.608424 33 O 6.111299 7.377409 6.939164 4.925273 2.673019 34 O 5.323915 6.979421 7.152016 5.707731 3.483473 35 C 6.562683 8.004906 7.912375 6.280341 4.274657 36 H 6.658114 7.785427 7.393020 5.643574 3.920151 37 H 6.783230 8.288660 8.393207 6.983116 5.086929 38 H 7.394070 8.902425 8.736663 6.932483 4.830317 39 C 5.128738 7.119273 7.829004 6.845330 4.766188 40 O 4.758546 6.813895 7.851869 7.242167 5.380347 41 O 6.141455 7.883874 8.259859 7.014579 5.003385 42 C 6.709568 8.280446 8.691097 7.638837 5.929864 43 H 7.592981 9.020540 9.182328 7.933547 6.292503 44 H 7.118955 8.839799 9.484663 8.580144 6.823914 45 H 6.123476 7.504234 7.935146 7.093546 5.644884 46 H 6.039850 8.009071 8.386148 6.933297 4.531385 31 32 33 34 35 31 H 0.000000 32 C 2.084079 0.000000 33 O 2.475605 1.213719 0.000000 34 O 3.256021 1.344101 2.254878 0.000000 35 C 4.431578 2.353582 2.649538 1.438912 0.000000 36 H 4.611713 2.653750 2.645931 2.088381 1.092605 37 H 5.255755 3.231937 3.708272 2.022793 1.089840 38 H 4.679939 2.654934 2.644092 2.089433 1.092711 39 C 2.539515 3.807049 4.438284 4.561340 5.857979 40 O 3.353790 4.716250 5.468287 5.335697 6.710982 41 O 2.754067 4.182259 4.456786 5.175037 6.319475 42 C 3.836848 5.523746 5.739130 6.555314 7.726048 43 H 4.309348 5.926560 5.925523 7.049053 8.099281 44 H 4.656247 6.213781 6.544769 7.114839 8.316319 45 H 3.776458 5.696248 5.955352 6.755009 7.993639 46 H 2.541858 2.552442 3.056808 3.191887 4.212204 36 37 38 39 40 36 H 0.000000 37 H 1.795439 0.000000 38 H 1.779926 1.795427 0.000000 39 C 6.418385 6.457042 5.929285 0.000000 40 O 7.274828 7.203714 6.898503 1.208426 0.000000 41 O 6.793136 7.067035 6.217340 1.354238 2.260128 42 C 8.148436 8.480718 7.639328 2.359785 2.654591 43 H 8.465054 8.931392 7.902929 3.241072 3.713907 44 H 8.841355 8.985323 8.214475 2.657790 2.639293 45 H 8.323457 8.748011 8.039051 2.657187 2.658113 46 H 4.898238 4.868948 4.032196 2.125619 3.233036 41 42 43 44 45 41 O 0.000000 42 C 1.439449 0.000000 43 H 2.024427 1.090033 0.000000 44 H 2.089506 1.092583 1.795927 0.000000 45 H 2.089296 1.092745 1.795175 1.779163 0.000000 46 H 2.391051 3.818235 4.271323 4.229070 4.382701 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.729574 0.502245 0.485288 2 6 0 -0.744575 0.013345 0.685638 3 6 0 -1.478107 -0.193554 -0.633699 4 6 0 -0.741651 -0.522844 -1.720808 5 1 0 -1.233215 -0.746408 -2.662970 6 6 0 0.703806 -0.641005 -1.689221 7 6 0 1.451196 -0.210400 -0.647390 8 6 0 2.921216 -0.334201 -0.594315 9 6 0 3.595548 -1.310346 -1.354880 10 6 0 4.981768 -1.420242 -1.322811 11 6 0 5.740622 -0.562658 -0.521437 12 6 0 5.091225 0.400423 0.249607 13 6 0 3.701192 0.510309 0.218396 14 1 0 3.227797 1.275301 0.825707 15 1 0 5.665781 1.072624 0.881054 16 1 0 6.822842 -0.652284 -0.493001 17 1 0 5.472480 -2.186429 -1.917056 18 1 0 3.022256 -2.008254 -1.957410 19 1 0 1.183512 -1.073032 -2.562638 20 6 0 -2.950234 -0.069788 -0.654824 21 6 0 -3.711998 -0.192237 0.523072 22 6 0 -5.103326 -0.094005 0.494112 23 6 0 -5.770643 0.140509 -0.707211 24 6 0 -5.028864 0.282084 -1.883477 25 6 0 -3.641807 0.183100 -1.856807 26 1 0 -3.083012 0.334869 -2.774946 27 1 0 -5.533204 0.484461 -2.824554 28 1 0 -6.853678 0.222649 -0.728196 29 1 0 -5.664023 -0.201404 1.418666 30 1 0 -3.224678 -0.383200 1.474023 31 1 0 -1.252634 0.775167 1.281181 32 6 0 -0.758812 -1.224815 1.596774 33 8 0 -1.033283 -1.184166 2.778352 34 8 0 -0.396134 -2.349307 0.956000 35 6 0 -0.354174 -3.537087 1.767102 36 1 0 -1.340123 -3.745393 2.189355 37 1 0 -0.046546 -4.336895 1.093735 38 1 0 0.365289 -3.419407 2.581070 39 6 0 0.703690 2.020110 0.245783 40 8 0 0.637765 2.572191 -0.827135 41 8 0 0.731800 2.679164 1.428500 42 6 0 0.639487 4.112592 1.334812 43 1 0 0.675318 4.474411 2.362418 44 1 0 1.474563 4.512242 0.754584 45 1 0 -0.298426 4.404254 0.855914 46 1 0 1.247734 0.344449 1.435082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3322290 0.1311929 0.1199383 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2272.6407435776 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.38D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999753 0.018230 -0.000871 0.012653 Ang= 2.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27452079 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272051 0.000493430 0.000813682 2 6 -0.000119697 0.000238916 -0.000367593 3 6 -0.000170497 -0.000604776 0.001131703 4 6 -0.000087804 0.000774262 -0.001465090 5 1 -0.000001527 -0.000046909 0.000135457 6 6 0.000545290 -0.000625982 0.001632478 7 6 -0.000993676 0.000322668 -0.001157372 8 6 0.000375576 -0.000649777 0.001510154 9 6 0.000185320 0.000667198 -0.000393995 10 6 -0.000017250 -0.000126181 -0.000031549 11 6 0.000183888 0.000213768 0.000067080 12 6 -0.000069641 -0.000270507 0.000387941 13 6 -0.000298614 0.000069085 -0.000748179 14 1 -0.000104755 -0.000237598 0.000297739 15 1 -0.000084375 -0.000066717 -0.000147359 16 1 -0.000044807 0.000028490 -0.000135698 17 1 0.000062321 0.000156596 -0.000019685 18 1 -0.000118513 0.000076333 -0.000107287 19 1 0.000014273 -0.000136755 0.000012468 20 6 0.000071119 0.000769404 -0.001573709 21 6 -0.000478517 -0.000184252 0.000897821 22 6 -0.000201612 0.000202960 -0.000350686 23 6 0.000253168 0.000000137 -0.000060312 24 6 -0.000113029 0.000036651 0.000034827 25 6 0.000412151 -0.000359030 0.000304363 26 1 0.000017489 -0.000007788 -0.000023118 27 1 0.000150529 -0.000063185 0.000051246 28 1 0.000000486 -0.000078904 0.000129633 29 1 -0.000103013 -0.000027819 0.000145904 30 1 0.000016399 -0.000126343 -0.000008151 31 1 -0.000145170 -0.000269068 0.000012294 32 6 -0.000027371 0.000697058 -0.001202479 33 8 -0.000050568 -0.000335723 0.000319723 34 8 0.000195025 -0.000064436 0.000304790 35 6 0.000446143 -0.000360246 -0.000230402 36 1 -0.000101858 -0.000031961 0.000244303 37 1 0.000077441 0.000121776 0.000006871 38 1 -0.000215042 -0.000006161 -0.000112029 39 6 0.000699192 -0.000358907 0.000004385 40 8 0.000016255 0.000053671 -0.000274670 41 8 -0.000223991 -0.000197517 -0.000088871 42 6 -0.000239369 0.000532624 0.000377644 43 1 -0.000130639 -0.000041657 -0.000017655 44 1 0.000154469 0.000022556 -0.000237466 45 1 0.000155654 -0.000166257 0.000117265 46 1 -0.000162902 -0.000033126 -0.000186414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632478 RMS 0.000429976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135624 RMS 0.000241947 Search for a local minimum. Step number 9 out of a maximum of 249 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 7 8 9 DE= -6.36D-04 DEPred=-6.57D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 1.0091D+00 1.1101D+00 Trust test= 9.67D-01 RLast= 3.70D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00176 0.00387 0.00624 0.01232 0.01301 Eigenvalues --- 0.01525 0.01527 0.01706 0.01836 0.02178 Eigenvalues --- 0.02196 0.02583 0.02616 0.02691 0.02697 Eigenvalues --- 0.02742 0.02756 0.02775 0.02780 0.02785 Eigenvalues --- 0.02790 0.02792 0.02823 0.02831 0.02832 Eigenvalues --- 0.02868 0.02870 0.02873 0.02875 0.02887 Eigenvalues --- 0.02888 0.02902 0.02902 0.04125 0.04692 Eigenvalues --- 0.04782 0.04976 0.05219 0.05998 0.06293 Eigenvalues --- 0.06407 0.10314 0.10386 0.10755 0.10766 Eigenvalues --- 0.12761 0.15371 0.15752 0.15973 0.15979 Eigenvalues --- 0.15993 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16024 0.16034 0.16321 0.16677 Eigenvalues --- 0.17942 0.21964 0.21980 0.22000 0.22007 Eigenvalues --- 0.22392 0.22635 0.23060 0.23476 0.24316 Eigenvalues --- 0.24907 0.24937 0.24973 0.24987 0.25000 Eigenvalues --- 0.25015 0.25085 0.25936 0.27571 0.27815 Eigenvalues --- 0.29195 0.29341 0.29675 0.30804 0.31886 Eigenvalues --- 0.31939 0.31951 0.31965 0.32055 0.32089 Eigenvalues --- 0.32137 0.32481 0.33146 0.33187 0.33192 Eigenvalues --- 0.33198 0.33254 0.33273 0.33672 0.33675 Eigenvalues --- 0.33686 0.33694 0.34143 0.34329 0.38397 Eigenvalues --- 0.43598 0.45089 0.49355 0.50033 0.50048 Eigenvalues --- 0.50133 0.51710 0.52169 0.52534 0.52879 Eigenvalues --- 0.53188 0.54672 0.55077 0.55099 0.56113 Eigenvalues --- 0.56354 0.56559 0.57260 0.57365 0.58373 Eigenvalues --- 0.99566 0.99841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.17903170D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47543 -0.06874 -0.09483 -0.31186 Iteration 1 RMS(Cart)= 0.05405344 RMS(Int)= 0.00087927 Iteration 2 RMS(Cart)= 0.00149566 RMS(Int)= 0.00004055 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00004054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95927 -0.00073 0.00032 -0.00419 -0.00395 2.95532 R2 2.87310 -0.00054 -0.00132 -0.00173 -0.00309 2.87002 R3 2.90425 0.00025 0.00061 0.00159 0.00220 2.90645 R4 2.06620 0.00020 0.00000 0.00103 0.00104 2.06724 R5 2.87929 0.00000 0.00053 -0.00011 0.00036 2.87966 R6 2.06419 0.00030 -0.00096 0.00155 0.00059 2.06478 R7 2.90515 -0.00041 0.00031 -0.00131 -0.00100 2.90415 R8 2.55819 0.00038 0.00101 0.00062 0.00167 2.55986 R9 2.79202 -0.00047 -0.00268 -0.00045 -0.00313 2.78888 R10 2.05214 0.00005 -0.00009 0.00062 0.00053 2.05268 R11 2.74128 -0.00102 0.00022 -0.00267 -0.00236 2.73892 R12 2.55597 0.00069 0.00029 0.00170 0.00204 2.55802 R13 2.05244 -0.00007 -0.00013 0.00017 0.00003 2.05247 R14 2.78957 -0.00068 -0.00299 -0.00065 -0.00364 2.78593 R15 2.66313 0.00082 -0.00137 0.00261 0.00124 2.66437 R16 2.66046 0.00051 -0.00068 0.00157 0.00089 2.66135 R17 2.62849 0.00007 0.00118 -0.00063 0.00054 2.62904 R18 2.05171 -0.00011 -0.00002 -0.00002 -0.00004 2.05166 R19 2.64123 0.00005 -0.00010 -0.00027 -0.00037 2.64086 R20 2.05361 0.00017 -0.00055 0.00123 0.00068 2.05429 R21 2.63463 0.00032 0.00103 -0.00000 0.00103 2.63565 R22 2.05280 0.00014 -0.00050 0.00110 0.00060 2.05340 R23 2.63564 -0.00021 0.00007 -0.00100 -0.00092 2.63471 R24 2.05337 0.00018 -0.00065 0.00135 0.00070 2.05407 R25 2.05115 0.00032 -0.00010 0.00147 0.00137 2.05252 R26 2.66091 0.00091 -0.00077 0.00261 0.00184 2.66274 R27 2.66377 0.00065 -0.00098 0.00199 0.00101 2.66478 R28 2.63634 -0.00016 0.00023 -0.00092 -0.00068 2.63566 R29 2.05125 -0.00005 0.00012 0.00009 0.00021 2.05146 R30 2.63445 0.00027 0.00092 -0.00007 0.00084 2.63529 R31 2.05339 0.00017 -0.00059 0.00130 0.00071 2.05410 R32 2.64148 -0.00001 0.00008 -0.00048 -0.00040 2.64108 R33 2.05290 0.00015 -0.00052 0.00115 0.00063 2.05353 R34 2.62831 0.00008 0.00109 -0.00058 0.00051 2.62882 R35 2.05359 0.00017 -0.00055 0.00125 0.00070 2.05429 R36 2.05126 0.00003 -0.00016 0.00056 0.00040 2.05166 R37 2.29360 0.00020 -0.00034 0.00043 0.00010 2.29369 R38 2.53998 -0.00014 0.00112 -0.00126 -0.00014 2.53984 R39 2.71915 -0.00036 -0.00069 -0.00104 -0.00173 2.71742 R40 2.06472 0.00026 -0.00060 0.00190 0.00130 2.06602 R41 2.05950 0.00014 -0.00023 0.00085 0.00062 2.06012 R42 2.06492 0.00024 -0.00059 0.00175 0.00116 2.06609 R43 2.28360 0.00005 -0.00008 0.00012 0.00004 2.28364 R44 2.55914 0.00016 -0.00082 0.00087 0.00005 2.55919 R45 2.72016 -0.00040 -0.00083 -0.00105 -0.00188 2.71829 R46 2.05986 0.00014 -0.00027 0.00088 0.00061 2.06048 R47 2.06468 0.00028 -0.00069 0.00196 0.00127 2.06596 R48 2.06499 0.00025 -0.00049 0.00173 0.00124 2.06623 A1 1.97771 0.00020 -0.00285 0.00086 -0.00220 1.97551 A2 1.88854 0.00000 -0.00066 0.00297 0.00242 1.89096 A3 1.86494 -0.00006 0.00003 -0.00094 -0.00086 1.86408 A4 1.93353 -0.00006 0.00255 -0.00182 0.00077 1.93429 A5 1.93326 -0.00010 0.00243 -0.00020 0.00231 1.93557 A6 1.86073 0.00002 -0.00159 -0.00088 -0.00252 1.85821 A7 1.96580 0.00024 -0.00624 0.00076 -0.00567 1.96013 A8 1.86487 -0.00005 -0.00050 -0.00078 -0.00120 1.86368 A9 1.91345 -0.00035 0.00316 -0.00227 0.00096 1.91441 A10 1.92078 -0.00009 0.00248 0.00177 0.00432 1.92510 A11 1.98163 -0.00001 0.00339 -0.00311 0.00032 1.98195 A12 1.80726 0.00026 -0.00213 0.00404 0.00186 1.80912 A13 2.05611 -0.00043 0.00107 -0.00369 -0.00281 2.05330 A14 2.07224 0.00041 0.00045 0.00270 0.00324 2.07548 A15 2.15429 0.00003 -0.00153 0.00097 -0.00047 2.15382 A16 2.09502 -0.00023 -0.00245 -0.00047 -0.00290 2.09212 A17 2.14648 0.00019 -0.00117 0.00127 0.00005 2.14653 A18 2.04111 0.00004 0.00364 -0.00084 0.00282 2.04393 A19 2.14295 0.00011 -0.00293 0.00133 -0.00164 2.14132 A20 2.04316 -0.00010 0.00468 -0.00253 0.00216 2.04532 A21 2.09671 -0.00001 -0.00176 0.00112 -0.00062 2.09609 A22 2.04969 -0.00031 0.00083 -0.00416 -0.00350 2.04619 A23 2.07736 -0.00075 0.00137 -0.00249 -0.00104 2.07632 A24 2.15467 0.00105 -0.00222 0.00631 0.00416 2.15884 A25 2.11202 0.00114 -0.00266 0.00644 0.00377 2.11580 A26 2.12017 -0.00090 0.00101 -0.00453 -0.00352 2.11665 A27 2.05098 -0.00024 0.00166 -0.00191 -0.00026 2.05072 A28 2.11666 -0.00003 -0.00068 0.00040 -0.00028 2.11638 A29 2.08529 0.00012 -0.00241 0.00187 -0.00054 2.08475 A30 2.08088 -0.00009 0.00308 -0.00231 0.00078 2.08166 A31 2.10115 0.00004 -0.00054 0.00038 -0.00016 2.10099 A32 2.08646 -0.00003 0.00019 -0.00016 0.00003 2.08649 A33 2.09550 -0.00001 0.00034 -0.00023 0.00011 2.09561 A34 2.08065 0.00008 0.00066 -0.00000 0.00066 2.08130 A35 2.10051 -0.00000 -0.00032 0.00040 0.00008 2.10058 A36 2.10199 -0.00008 -0.00035 -0.00040 -0.00074 2.10124 A37 2.10166 0.00001 -0.00056 0.00007 -0.00049 2.10116 A38 2.09720 -0.00004 0.00033 -0.00052 -0.00020 2.09701 A39 2.08433 0.00003 0.00024 0.00046 0.00069 2.08502 A40 2.11509 0.00013 -0.00058 0.00106 0.00047 2.11556 A41 2.09917 -0.00030 -0.00056 -0.00190 -0.00247 2.09670 A42 2.06881 0.00017 0.00122 0.00082 0.00203 2.07084 A43 2.11740 0.00026 -0.00045 0.00142 0.00097 2.11837 A44 2.11304 0.00012 -0.00141 0.00106 -0.00035 2.11269 A45 2.05273 -0.00038 0.00186 -0.00248 -0.00062 2.05210 A46 2.11302 0.00008 -0.00068 0.00092 0.00023 2.11325 A47 2.10049 -0.00001 -0.00139 0.00052 -0.00087 2.09962 A48 2.06952 -0.00007 0.00212 -0.00144 0.00068 2.07020 A49 2.10263 0.00006 -0.00048 0.00031 -0.00017 2.10247 A50 2.08288 0.00002 0.00011 0.00050 0.00061 2.08348 A51 2.09767 -0.00008 0.00037 -0.00081 -0.00044 2.09723 A52 2.08078 0.00008 0.00058 -0.00007 0.00051 2.08129 A53 2.10201 -0.00006 -0.00032 -0.00015 -0.00047 2.10154 A54 2.10034 -0.00002 -0.00027 0.00022 -0.00005 2.10029 A55 2.10120 0.00005 -0.00031 0.00017 -0.00015 2.10106 A56 2.09591 -0.00004 0.00039 -0.00039 0.00000 2.09591 A57 2.08598 -0.00002 -0.00009 0.00022 0.00013 2.08611 A58 2.11577 0.00010 -0.00100 0.00115 0.00015 2.11592 A59 2.08722 -0.00005 -0.00161 0.00030 -0.00131 2.08591 A60 2.07970 -0.00005 0.00258 -0.00142 0.00116 2.08086 A61 2.15567 -0.00008 -0.00177 0.00021 -0.00172 2.15396 A62 1.97008 -0.00042 0.00311 -0.00223 0.00072 1.97080 A63 2.15693 0.00051 -0.00092 0.00228 0.00121 2.15814 A64 2.01500 -0.00006 0.00001 -0.00134 -0.00133 2.01368 A65 1.92720 0.00002 0.00055 -0.00022 0.00033 1.92753 A66 1.83977 0.00003 0.00037 -0.00029 0.00008 1.83985 A67 1.92858 -0.00002 0.00037 0.00005 0.00042 1.92900 A68 1.93219 -0.00001 -0.00045 0.00021 -0.00024 1.93195 A69 1.90371 -0.00004 -0.00043 -0.00010 -0.00053 1.90318 A70 1.93203 0.00002 -0.00037 0.00035 -0.00002 1.93201 A71 2.20247 0.00032 0.00321 0.00065 0.00386 2.20633 A72 1.92218 -0.00059 -0.00295 -0.00212 -0.00508 1.91709 A73 2.15821 0.00027 -0.00025 0.00154 0.00128 2.15949 A74 2.01136 0.00007 0.00103 -0.00008 0.00094 2.01231 A75 1.84116 0.00001 0.00042 -0.00036 0.00006 1.84122 A76 1.92816 -0.00010 0.00072 -0.00113 -0.00041 1.92775 A77 1.92768 0.00010 0.00028 0.00091 0.00118 1.92887 A78 1.93275 0.00002 -0.00039 0.00022 -0.00017 1.93259 A79 1.93133 0.00001 -0.00054 0.00047 -0.00007 1.93125 A80 1.90249 -0.00004 -0.00045 -0.00011 -0.00055 1.90194 D1 -0.72839 -0.00013 -0.01764 -0.00662 -0.02421 -0.75260 D2 -2.83952 -0.00013 -0.01662 -0.00875 -0.02535 -2.86487 D3 1.49610 -0.00024 -0.01538 -0.01199 -0.02736 1.46874 D4 1.42294 -0.00008 -0.01678 -0.00621 -0.02295 1.40000 D5 -0.68818 -0.00008 -0.01576 -0.00834 -0.02409 -0.71227 D6 -2.63575 -0.00019 -0.01452 -0.01157 -0.02610 -2.66185 D7 -2.86250 -0.00008 -0.01893 -0.00626 -0.02513 -2.88763 D8 1.30956 -0.00008 -0.01791 -0.00839 -0.02627 1.28329 D9 -0.63801 -0.00019 -0.01667 -0.01162 -0.02827 -0.66629 D10 0.52958 0.00004 0.01350 0.00542 0.01895 0.54853 D11 -2.66799 0.00002 0.01300 -0.00091 0.01214 -2.65585 D12 -1.59680 -0.00005 0.01448 0.00230 0.01680 -1.58000 D13 1.48881 -0.00007 0.01398 -0.00403 0.00999 1.49880 D14 2.62521 0.00003 0.01334 0.00466 0.01798 2.64319 D15 -0.57236 0.00000 0.01284 -0.00166 0.01117 -0.56119 D16 -1.59739 -0.00022 -0.07840 -0.00644 -0.08475 -1.68214 D17 1.51718 -0.00018 -0.07871 -0.00370 -0.08233 1.43486 D18 0.58046 -0.00001 -0.08074 -0.00452 -0.08534 0.49512 D19 -2.58815 0.00003 -0.08105 -0.00179 -0.08292 -2.67107 D20 2.68529 -0.00016 -0.07731 -0.00634 -0.08365 2.60163 D21 -0.48333 -0.00011 -0.07762 -0.00361 -0.08123 -0.56456 D22 0.49500 -0.00006 0.01374 0.00122 0.01493 0.50993 D23 -2.68094 -0.00003 0.01324 0.00047 0.01368 -2.66726 D24 2.57386 -0.00003 0.01077 0.00193 0.01266 2.58652 D25 -0.60208 -0.00000 0.01027 0.00119 0.01141 -0.59067 D26 -1.69290 0.00023 0.01178 0.00624 0.01804 -1.67486 D27 1.41435 0.00026 0.01128 0.00550 0.01679 1.43114 D28 1.75194 0.00012 -0.01117 -0.00716 -0.01825 1.73370 D29 -1.35664 -0.00028 -0.01108 -0.01554 -0.02654 -1.38318 D30 -2.31565 0.00014 -0.01432 -0.01040 -0.02479 -2.34043 D31 0.85896 -0.00025 -0.01423 -0.01878 -0.03308 0.82588 D32 -0.23312 0.00020 -0.01089 -0.00731 -0.01821 -0.25133 D33 2.94148 -0.00020 -0.01081 -0.01569 -0.02650 2.91498 D34 3.06727 0.00008 -0.00343 0.00132 -0.00213 3.06514 D35 -0.03667 0.00009 -0.00394 0.00275 -0.00123 -0.03790 D36 -0.03823 0.00004 -0.00295 0.00208 -0.00089 -0.03912 D37 3.14102 0.00005 -0.00346 0.00351 0.00000 3.14102 D38 -0.35678 -0.00005 -0.03461 0.01016 -0.02445 -0.38123 D39 2.77850 -0.00008 -0.03466 0.00994 -0.02471 2.75378 D40 2.74841 -0.00003 -0.03508 0.00927 -0.02582 2.72259 D41 -0.39950 -0.00006 -0.03513 0.00905 -0.02608 -0.42558 D42 -0.20712 0.00004 -0.00281 -0.00243 -0.00524 -0.21236 D43 2.96327 0.00007 -0.00200 0.00051 -0.00146 2.96181 D44 2.97104 0.00006 -0.00317 -0.00105 -0.00425 2.96678 D45 -0.14175 0.00009 -0.00237 0.00190 -0.00047 -0.14223 D46 -0.06865 -0.00003 -0.00241 -0.00155 -0.00393 -0.07257 D47 3.13161 0.00006 -0.00201 0.00541 0.00343 3.13505 D48 3.04329 -0.00006 -0.00315 -0.00463 -0.00777 3.03552 D49 -0.03964 0.00002 -0.00275 0.00233 -0.00041 -0.04004 D50 2.79113 -0.00007 -0.03618 0.01285 -0.02333 2.76780 D51 -0.34576 -0.00002 -0.03663 0.01536 -0.02126 -0.36702 D52 -0.41001 -0.00015 -0.03661 0.00574 -0.03088 -0.44089 D53 2.73629 -0.00009 -0.03706 0.00825 -0.02882 2.70747 D54 3.12640 0.00001 -0.00304 0.00193 -0.00111 3.12529 D55 -0.04431 -0.00002 -0.00340 0.00066 -0.00273 -0.04704 D56 -0.01972 -0.00004 -0.00260 -0.00050 -0.00311 -0.02283 D57 3.09275 -0.00008 -0.00297 -0.00176 -0.00473 3.08802 D58 -3.12567 -0.00001 0.00299 -0.00200 0.00100 -3.12467 D59 -0.00050 0.00000 0.00694 -0.00383 0.00311 0.00261 D60 0.02047 0.00004 0.00257 0.00041 0.00298 0.02345 D61 -3.13755 0.00005 0.00652 -0.00142 0.00509 -3.13245 D62 0.00748 0.00002 0.00075 0.00033 0.00107 0.00855 D63 3.13659 -0.00001 -0.00006 -0.00059 -0.00066 3.13593 D64 -3.10507 0.00005 0.00119 0.00152 0.00272 -3.10235 D65 0.02404 0.00002 0.00038 0.00060 0.00098 0.02503 D66 0.00467 0.00001 0.00122 -0.00002 0.00120 0.00587 D67 3.13619 -0.00001 0.00006 -0.00007 -0.00001 3.13618 D68 -3.12437 0.00004 0.00203 0.00091 0.00294 -3.12143 D69 0.00715 0.00002 0.00088 0.00085 0.00173 0.00888 D70 -0.00391 -0.00002 -0.00125 -0.00008 -0.00133 -0.00524 D71 3.13753 -0.00001 -0.00111 0.00055 -0.00056 3.13697 D72 -3.13542 0.00000 -0.00009 -0.00003 -0.00012 -3.13555 D73 0.00602 0.00001 0.00005 0.00060 0.00065 0.00666 D74 -0.00902 -0.00001 -0.00068 -0.00014 -0.00081 -0.00983 D75 -3.13447 -0.00002 -0.00454 0.00168 -0.00285 -3.13732 D76 3.13272 -0.00002 -0.00082 -0.00076 -0.00158 3.13115 D77 0.00728 -0.00003 -0.00468 0.00106 -0.00362 0.00366 D78 -3.12499 0.00001 0.00191 0.00009 0.00200 -3.12299 D79 -0.00201 0.00004 0.00439 -0.00014 0.00425 0.00223 D80 0.02271 0.00003 0.00196 0.00029 0.00225 0.02496 D81 -3.13750 0.00007 0.00444 0.00005 0.00450 -3.13300 D82 3.12610 -0.00001 -0.00219 0.00032 -0.00188 3.12422 D83 -0.04946 0.00000 -0.00307 0.00121 -0.00187 -0.05133 D84 -0.02159 -0.00003 -0.00224 0.00012 -0.00212 -0.02371 D85 3.08604 -0.00002 -0.00312 0.00101 -0.00211 3.08393 D86 -0.00994 -0.00002 -0.00036 -0.00060 -0.00096 -0.01090 D87 3.13245 -0.00000 -0.00049 -0.00015 -0.00063 3.13182 D88 -3.13324 -0.00005 -0.00275 -0.00039 -0.00315 -3.13639 D89 0.00915 -0.00004 -0.00288 0.00006 -0.00282 0.00633 D90 -0.00474 -0.00001 -0.00099 0.00044 -0.00055 -0.00529 D91 -3.13536 0.00002 -0.00029 0.00084 0.00055 -3.13482 D92 3.13604 -0.00002 -0.00087 -0.00001 -0.00088 3.13516 D93 0.00542 0.00000 -0.00016 0.00038 0.00022 0.00564 D94 0.00590 0.00001 0.00071 -0.00003 0.00068 0.00657 D95 -3.12081 0.00002 0.00172 -0.00023 0.00149 -3.11932 D96 3.13653 -0.00001 0.00001 -0.00043 -0.00042 3.13610 D97 0.00982 -0.00000 0.00101 -0.00062 0.00039 0.01021 D98 0.00762 0.00001 0.00093 -0.00023 0.00070 0.00832 D99 -3.10015 0.00000 0.00188 -0.00114 0.00074 -3.09941 D100 3.13441 0.00000 -0.00006 -0.00004 -0.00011 3.13430 D101 0.02664 -0.00001 0.00088 -0.00096 -0.00007 0.02657 D102 3.11255 0.00021 -0.00029 0.00522 0.00493 3.11748 D103 0.00400 -0.00017 -0.00020 -0.00312 -0.00332 0.00067 D104 1.05392 -0.00002 0.00078 -0.00028 0.00049 1.05442 D105 3.14139 -0.00000 0.00074 -0.00032 0.00043 -3.14137 D106 -1.05379 0.00003 0.00071 -0.00004 0.00067 -1.05312 D107 -3.08636 0.00006 0.00475 0.00100 0.00575 -3.08061 D108 0.02904 0.00011 0.00451 0.00364 0.00814 0.03718 D109 3.14029 0.00004 0.00129 0.00054 0.00183 -3.14107 D110 -1.05344 0.00002 0.00146 -0.00001 0.00144 -1.05199 D111 1.05278 -0.00003 0.00154 -0.00029 0.00125 1.05404 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.336885 0.001800 NO RMS Displacement 0.054472 0.001200 NO Predicted change in Energy=-5.054152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095138 0.087447 -0.102022 2 6 0 0.059202 0.047735 1.460948 3 6 0 1.455319 0.040742 2.071623 4 6 0 2.447317 0.650161 1.379131 5 1 0 3.440127 0.729222 1.812691 6 6 0 2.243973 1.258119 0.079239 7 6 0 1.121828 1.062132 -0.652014 8 6 0 0.888502 1.675389 -1.972198 9 6 0 1.524999 2.877772 -2.342388 10 6 0 1.320226 3.446999 -3.595209 11 6 0 0.463847 2.838239 -4.516613 12 6 0 -0.188760 1.657291 -4.163433 13 6 0 0.015625 1.086944 -2.907722 14 1 0 -0.503878 0.164810 -2.663787 15 1 0 -0.861395 1.173765 -4.867179 16 1 0 0.300289 3.285826 -5.493160 17 1 0 1.821110 4.377695 -3.849520 18 1 0 2.165180 3.384984 -1.627103 19 1 0 3.051848 1.867341 -0.315538 20 6 0 1.652153 -0.581745 3.395175 21 6 0 0.579150 -0.752662 4.292341 22 6 0 0.776151 -1.321690 5.550383 23 6 0 2.044766 -1.747368 5.942995 24 6 0 3.117405 -1.603420 5.058682 25 6 0 2.923427 -1.034742 3.804024 26 1 0 3.761423 -0.968051 3.116971 27 1 0 4.108023 -1.949532 5.342640 28 1 0 2.196105 -2.196347 6.920946 29 1 0 -0.069737 -1.432045 6.224047 30 1 0 -0.419962 -0.427262 4.019601 31 1 0 -0.481641 -0.859377 1.741110 32 6 0 -0.835718 1.180851 1.987209 33 8 0 -1.986379 1.016272 2.336677 34 8 0 -0.219903 2.375492 1.990627 35 6 0 -1.020655 3.480265 2.444611 36 1 0 -1.348591 3.316277 3.474589 37 1 0 -0.371581 4.353868 2.381467 38 1 0 -1.899309 3.604758 1.805996 39 6 0 0.363016 -1.337049 -0.616393 40 8 0 1.435493 -1.795947 -0.931916 41 8 0 -0.793241 -2.041652 -0.641672 42 6 0 -0.664545 -3.420239 -1.031661 43 1 0 -1.675243 -3.827977 -0.998213 44 1 0 -0.250433 -3.494723 -2.040707 45 1 0 -0.009784 -3.955102 -0.338309 46 1 0 -0.912532 0.352967 -0.434882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563887 0.000000 3 C 2.564567 1.523848 0.000000 4 C 2.836055 2.464286 1.354621 0.000000 5 H 3.907295 3.466814 2.116723 1.086230 0.000000 6 C 2.453736 2.854360 2.464463 1.449372 2.171490 7 C 1.518748 2.573477 2.927910 2.460121 3.400016 8 C 2.578478 3.888893 4.398391 3.835676 4.661696 9 C 3.853525 4.962160 5.247580 4.434256 5.054568 10 C 4.998979 6.221728 6.613156 5.816932 6.412930 11 C 5.214539 6.609227 7.225916 6.594061 7.305223 12 C 4.363493 5.855409 6.647718 6.219584 7.052956 13 C 2.979475 4.490783 5.287829 4.947829 5.842728 14 H 2.632004 4.164637 5.126203 5.028947 5.992711 15 H 4.980137 6.493122 7.402559 7.087886 7.957473 16 H 6.271849 7.674827 8.312076 7.667127 8.352859 17 H 5.952222 7.074880 7.348666 6.451777 6.927712 18 H 4.181471 5.010832 5.036709 4.073856 4.528879 19 H 3.457708 3.927187 3.403514 2.172300 2.444469 20 C 3.886193 2.583597 1.475813 2.492852 2.723921 21 C 4.500053 2.987937 2.515701 3.734268 4.065691 22 C 5.865077 4.371821 3.797270 4.907172 5.027261 23 C 6.611341 5.220499 4.304917 5.170982 5.013975 24 C 6.214981 5.002260 3.793194 4.366548 4.010216 25 C 4.951335 3.855587 2.512612 2.990934 2.709974 26 H 4.991757 4.180989 2.725534 2.713959 2.164513 27 H 7.063771 5.953953 4.658066 5.022524 4.481334 28 H 7.678011 6.278044 5.391592 6.235177 6.016712 29 H 6.508086 4.989337 4.662351 5.843317 6.037407 30 H 4.185455 2.646115 2.744143 4.044034 4.594366 31 H 2.150880 1.092637 2.161311 3.314895 4.231907 32 C 2.535135 1.536809 2.560434 3.380785 4.303170 33 O 3.338066 2.426802 3.587088 4.550670 5.459298 34 O 3.116662 2.403521 2.874715 3.234929 4.017174 35 C 4.386519 3.730408 4.254396 4.601257 5.278838 36 H 5.030094 4.089009 4.534242 5.089994 5.690921 37 H 4.958618 4.424444 4.694318 4.761125 5.290622 38 H 4.470999 4.075197 4.901662 5.273046 6.064514 39 C 1.538026 2.515010 3.211988 3.503631 4.431539 40 O 2.456104 3.319509 3.520663 3.513997 4.234136 41 O 2.369283 3.084349 4.093208 4.672335 5.623437 42 C 3.707453 4.331716 5.109069 5.662487 6.492819 43 H 4.389528 4.906824 5.847333 6.534599 7.405151 44 H 4.087770 4.990639 5.685100 6.012754 6.805191 45 H 4.050807 4.389167 4.890917 5.495033 6.202546 46 H 1.093936 2.152116 3.462192 3.829824 4.913125 6 7 8 9 10 6 C 0.000000 7 C 1.353644 0.000000 8 C 2.493955 1.474249 0.000000 9 C 3.000746 2.513257 1.409926 0.000000 10 C 4.375623 3.793329 2.441137 1.391227 0.000000 11 C 5.175663 4.303791 2.829593 2.419682 1.397483 12 C 4.906913 3.794986 2.441788 2.782579 2.408935 13 C 3.730519 2.512472 1.408328 2.409331 2.782891 14 H 4.033634 2.737761 2.167687 3.402910 3.868807 15 H 5.841017 4.659748 3.419748 3.869507 3.397789 16 H 6.240283 5.390402 3.916206 3.404965 2.160663 17 H 5.034453 4.658969 3.420021 2.146834 1.087085 18 H 2.727887 2.726724 2.161414 1.085693 2.142716 19 H 1.086123 2.118149 2.731563 2.731366 4.031139 20 C 3.838070 4.400377 5.872522 6.701049 8.075049 21 C 4.956320 5.294774 6.725741 7.621963 8.966594 22 C 6.224414 6.653708 8.098416 8.971738 10.328517 23 C 6.592137 7.227673 8.700719 9.503139 10.885024 24 C 5.809143 6.610563 8.071671 8.797311 10.179706 25 C 4.426386 5.243941 6.697050 7.419013 8.798006 26 H 4.060333 5.029350 6.414133 7.042482 8.396754 27 H 6.439495 7.343253 8.775661 9.435811 10.806456 28 H 7.664501 8.313933 9.787144 10.583309 11.966789 29 H 7.095696 7.410868 8.817755 9.721189 11.052369 30 H 5.046138 5.139981 6.483431 7.428394 8.719145 31 H 3.830741 3.462709 4.700105 5.887940 7.089986 32 C 3.623646 3.288096 4.346769 5.215164 6.398977 33 O 4.801083 4.312231 5.221665 6.139106 7.213138 34 O 3.312493 3.241714 4.174050 4.698083 5.892511 35 C 4.603337 4.475119 5.139130 5.455155 6.477674 36 H 5.354524 5.311591 6.112658 6.502848 7.557891 37 H 4.661013 4.718878 5.264642 5.300065 6.277363 38 H 5.065095 4.651240 5.076328 5.428028 6.289937 39 C 3.279756 2.516572 3.345015 4.700423 5.716354 40 O 3.317137 2.888832 3.664910 4.882734 5.881743 41 O 4.542342 3.647063 4.291265 5.698017 6.581445 42 C 5.619663 4.840136 5.409436 6.795370 7.594080 43 H 6.510725 5.644168 6.148860 7.550856 8.285077 44 H 5.771113 4.957469 5.294519 6.622074 7.284981 45 H 5.694861 5.152823 5.931184 7.284233 8.195573 46 H 3.323725 2.165337 2.712170 3.994344 4.954383 11 12 13 14 15 11 C 0.000000 12 C 1.394728 0.000000 13 C 2.420014 1.394231 0.000000 14 H 3.393623 2.139098 1.086148 0.000000 15 H 2.156301 1.086965 2.148528 2.449642 0.000000 16 H 1.086614 2.158580 3.405966 4.288680 2.490414 17 H 2.158032 3.396868 3.869858 4.955797 4.300770 18 H 3.397460 3.867677 3.397287 4.309072 4.954567 19 H 5.028859 5.035073 4.067811 4.588690 6.042512 20 C 8.700848 8.095357 6.722296 6.474321 8.812845 21 C 9.513440 8.825966 7.452692 7.099466 9.470116 22 C 10.897107 10.206057 8.827200 8.445161 10.836718 23 C 11.529549 10.895882 9.512409 9.177620 11.568866 24 C 10.883748 10.325230 8.962292 8.710732 11.048363 25 C 9.501711 8.967337 7.616062 7.417407 9.715562 26 H 9.145133 8.689111 7.385860 7.272780 9.471245 27 H 11.550222 11.037977 9.697236 9.478552 11.776693 28 H 12.616082 11.975039 10.589485 10.233869 12.635895 29 H 11.570731 10.837800 9.473215 9.040576 11.420695 30 H 9.182133 8.447536 7.104250 6.710087 9.040632 31 H 7.329761 6.425187 5.064294 4.522451 6.924403 32 C 6.836336 6.202898 4.969300 4.772234 6.854440 33 O 7.502717 6.774495 5.613977 5.284642 7.292869 34 O 6.559407 6.195905 5.070469 5.160554 6.991792 35 C 7.146648 6.905181 5.953934 6.111876 7.668610 36 H 8.208091 7.901697 6.896731 6.951614 8.626286 37 H 7.111862 7.081008 6.228824 6.558986 7.930690 38 H 6.793191 6.507894 5.676750 5.810286 7.177622 39 C 5.714447 4.674614 3.353596 2.683078 5.086507 40 O 5.938841 5.000576 3.772386 3.256548 5.438858 41 O 6.356789 5.142994 3.946816 3.006851 5.310223 42 C 7.251669 5.984621 4.929192 3.942363 5.987890 43 H 7.835386 6.505107 5.537302 4.482029 6.375631 44 H 6.837157 5.572524 4.670565 3.720840 5.491539 45 H 7.989494 6.794303 5.659041 4.756643 6.895011 46 H 4.973080 4.015869 2.741375 2.273855 4.507947 16 17 18 19 20 16 H 0.000000 17 H 2.491310 0.000000 18 H 4.293488 2.458250 0.000000 19 H 6.032491 4.506176 2.193086 0.000000 20 C 9.787142 8.781241 6.420391 4.661176 0.000000 21 C 10.589768 9.703243 7.394284 5.849034 1.409062 22 C 11.975620 11.042332 8.694739 7.053917 2.441274 23 C 12.615938 11.552479 9.146690 7.297230 2.829171 24 C 11.965878 10.807875 8.395870 6.397868 2.440909 25 C 10.582334 9.438554 7.043158 5.040771 1.410143 26 H 10.208294 8.992987 6.633487 4.508332 2.162325 27 H 12.622296 11.391206 8.989384 6.906446 3.419760 28 H 13.702495 12.623849 10.208886 8.343414 3.915850 29 H 12.636778 11.781559 9.478354 7.962186 3.419127 30 H 10.237109 9.488576 7.287074 6.009334 2.169662 31 H 8.374293 7.999045 6.030350 4.914299 2.714054 32 C 7.853492 7.165608 5.189108 4.570238 3.358365 33 O 8.466763 8.004072 6.209493 5.756935 4.112541 34 O 7.556876 6.502450 4.449232 4.034969 3.771287 35 C 8.049279 6.963985 5.170829 5.177377 4.954533 36 H 9.118128 8.050850 6.195044 5.985678 4.919893 37 H 7.975078 6.605578 4.841749 5.017621 5.429859 38 H 7.630047 6.813502 5.324898 5.659813 5.715346 39 C 6.719952 6.725878 5.154311 4.193858 4.280776 40 O 6.922287 6.839223 5.278047 4.051198 4.499439 41 O 7.287988 7.637613 6.258731 5.492840 4.940386 42 C 8.112163 8.656014 7.394117 6.502531 5.746392 43 H 8.643695 9.364160 8.195802 7.432905 6.396206 44 H 7.628799 8.338948 7.303193 6.529395 6.453998 45 H 8.893799 9.225848 7.763267 6.578369 5.299102 46 H 5.971497 5.943987 4.481834 4.245454 4.703258 21 22 23 24 25 21 C 0.000000 22 C 1.394730 0.000000 23 C 2.421184 1.394536 0.000000 24 C 2.784566 2.408862 1.397600 0.000000 25 C 2.411153 2.782607 2.419727 1.391110 0.000000 26 H 3.399228 3.867610 3.397154 2.142123 1.085692 27 H 3.871508 3.396868 2.158316 1.087083 2.146496 28 H 3.407100 2.158643 1.086680 2.160644 3.404926 29 H 2.148046 1.086981 2.156279 3.397840 3.869546 30 H 1.085585 2.138686 3.393671 3.869884 3.404960 31 H 2.765040 4.038110 4.982680 4.951062 3.985080 32 C 3.324749 4.642956 5.702622 5.728289 4.726610 33 O 3.679088 4.839994 6.073991 6.349859 5.519598 34 O 3.965063 5.228111 6.143934 6.031777 4.979823 35 C 4.887858 5.994423 6.997403 7.056966 6.147282 36 H 4.576152 5.507648 6.576352 6.830658 6.106557 37 H 5.534616 6.600854 7.466478 7.404714 6.474401 38 H 5.595693 6.741543 7.830437 7.929219 6.983972 39 C 4.948120 6.180618 6.783968 6.313802 5.117342 40 O 5.395798 6.532982 6.902028 6.225204 5.022202 41 O 5.281045 6.428287 7.176261 6.926704 5.881471 42 C 6.083399 7.057111 7.667118 7.395692 6.476727 43 H 6.521489 7.427982 8.145415 8.037668 7.211894 44 H 6.950871 7.962449 8.488857 8.082121 7.091247 45 H 5.660864 6.498403 6.967787 6.666125 5.855865 46 H 5.078796 6.440460 7.337189 7.088518 5.882911 26 27 28 29 30 26 H 0.000000 27 H 2.457038 0.000000 28 H 4.292919 2.491465 0.000000 29 H 4.954492 4.300970 2.490756 0.000000 30 H 4.311748 4.956852 4.288504 2.447821 0.000000 31 H 4.461883 5.935021 5.982350 4.538099 2.319925 32 C 5.198831 6.745279 6.703669 5.036343 2.624786 33 O 6.130549 7.414415 6.987819 4.977893 2.714717 34 O 5.319671 6.976588 7.144709 5.695765 3.465861 35 C 6.565657 8.011530 7.912588 6.270501 4.255608 36 H 6.677994 7.809801 7.404814 5.633964 3.895314 37 H 6.778312 8.280594 8.372884 6.952217 5.054209 38 H 7.394128 8.913250 8.751454 6.945207 4.831739 39 C 5.061950 7.064722 7.804492 6.854774 4.788863 40 O 4.742241 6.821735 7.899765 7.321609 5.462008 41 O 6.002081 7.735817 8.133468 6.930597 4.947025 42 C 6.543208 8.097660 8.539625 7.546656 5.876477 43 H 7.394002 8.785280 8.964521 7.776837 6.190239 44 H 7.005763 8.711921 9.379901 8.520179 6.794512 45 H 5.923127 7.297385 7.788193 7.030927 5.621858 46 H 6.017192 7.992949 8.382770 6.945351 4.549044 31 32 33 34 35 31 H 0.000000 32 C 2.085297 0.000000 33 O 2.477296 1.213770 0.000000 34 O 3.255019 1.344027 2.255586 0.000000 35 C 4.429215 2.351749 2.648686 1.437994 0.000000 36 H 4.603546 2.652430 2.644171 2.088338 1.093293 37 H 5.253579 3.230929 3.707981 2.022308 1.090168 38 H 4.684281 2.653185 2.643759 2.089398 1.093325 39 C 2.549399 3.815170 4.447292 4.573763 5.872887 40 O 3.420181 4.747738 5.504679 5.355605 6.728448 41 O 2.678156 4.159007 4.432273 5.173865 6.329963 42 C 3.778853 5.505716 5.724996 6.551522 7.734872 43 H 4.212026 5.891172 5.889402 7.038055 8.105056 44 H 4.615262 6.199004 6.521049 7.121237 8.328372 45 H 3.759008 5.698088 5.981391 6.748668 8.003198 46 H 2.527921 2.560823 3.045433 3.233178 4.252430 36 37 38 39 40 36 H 0.000000 37 H 1.796123 0.000000 38 H 1.780650 1.796187 0.000000 39 C 6.427999 6.474051 5.950423 0.000000 40 O 7.300907 7.215556 6.912647 1.208449 0.000000 41 O 6.779338 7.086596 6.252712 1.354265 2.260943 42 C 8.133564 8.495411 7.676426 2.359663 2.656771 43 H 8.435226 8.947869 7.947285 3.241144 3.716210 44 H 8.832563 9.009477 8.241271 2.657169 2.637727 45 H 8.318866 8.750260 8.082068 2.659043 2.665172 46 H 4.924969 4.922567 4.070554 2.125117 3.221505 41 42 43 44 45 41 O 0.000000 42 C 1.438456 0.000000 43 H 2.023860 1.090358 0.000000 44 H 2.088864 1.093256 1.796645 0.000000 45 H 2.089766 1.093401 1.795936 1.779893 0.000000 46 H 2.406489 3.828149 4.287116 4.221583 4.402696 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.731506 0.502383 0.495361 2 6 0 -0.731275 -0.013632 0.694720 3 6 0 -1.467671 -0.190020 -0.627672 4 6 0 -0.729589 -0.491881 -1.722712 5 1 0 -1.223330 -0.695653 -2.668541 6 6 0 0.715003 -0.605880 -1.693772 7 6 0 1.460199 -0.190610 -0.642779 8 6 0 2.929073 -0.303100 -0.586509 9 6 0 3.616344 -1.281754 -1.333361 10 6 0 5.003849 -1.376200 -1.295672 11 6 0 5.750431 -0.501459 -0.501692 12 6 0 5.088360 0.462781 0.258025 13 6 0 3.697823 0.557244 0.221092 14 1 0 3.211638 1.321182 0.820875 15 1 0 5.654321 1.147817 0.884052 16 1 0 6.833784 -0.578805 -0.468651 17 1 0 5.504880 -2.144917 -1.878591 18 1 0 3.051768 -1.993783 -1.927498 19 1 0 1.198120 -1.017095 -2.575340 20 6 0 -2.938549 -0.070947 -0.646782 21 6 0 -3.704548 -0.253399 0.521726 22 6 0 -5.095913 -0.161168 0.492278 23 6 0 -5.760225 0.128048 -0.699265 24 6 0 -5.015526 0.331172 -1.864363 25 6 0 -3.627789 0.238143 -1.837543 26 1 0 -3.065485 0.438286 -2.744452 27 1 0 -5.518011 0.577829 -2.796253 28 1 0 -6.843914 0.205913 -0.719944 29 1 0 -5.660039 -0.315932 1.408431 30 1 0 -3.218698 -0.484852 1.464528 31 1 0 -1.243371 0.722955 1.318461 32 6 0 -0.719370 -1.280340 1.564831 33 8 0 -0.964679 -1.277008 2.753548 34 8 0 -0.379710 -2.384264 0.877525 35 6 0 -0.321684 -3.596709 1.648523 36 1 0 -1.297434 -3.815033 2.090719 37 1 0 -0.035923 -4.376098 0.941870 38 1 0 0.420031 -3.508150 2.446882 39 6 0 0.681680 2.022623 0.267519 40 8 0 0.687554 2.588523 -0.800222 41 8 0 0.597364 2.663272 1.457685 42 6 0 0.464447 4.093349 1.377886 43 1 0 0.411611 4.439048 2.410639 44 1 0 1.327409 4.529321 0.867559 45 1 0 -0.444460 4.363950 0.833652 46 1 0 1.253415 0.347973 1.444289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3329097 0.1319865 0.1199252 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2274.2946271112 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.39D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999933 -0.010243 0.001393 -0.005187 Ang= -1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27461993 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094512 0.000205627 0.000523356 2 6 -0.000013342 -0.000057151 -0.000029370 3 6 -0.000159342 -0.000147819 -0.000052645 4 6 0.000098117 0.000022657 -0.000294205 5 1 -0.000022273 0.000023292 -0.000064278 6 6 -0.000104921 -0.000018157 0.000150354 7 6 0.000041413 -0.000055243 -0.000204655 8 6 0.000159945 0.000158458 0.000248834 9 6 0.000106621 -0.000060261 0.000024487 10 6 -0.000006446 0.000028770 0.000020818 11 6 0.000003490 0.000110128 -0.000135419 12 6 -0.000057530 -0.000161118 0.000072742 13 6 -0.000363850 -0.000086277 -0.000276533 14 1 0.000168505 0.000163215 -0.000185099 15 1 0.000049955 0.000065406 0.000040673 16 1 0.000007916 -0.000038916 0.000061098 17 1 -0.000029670 -0.000076233 0.000025158 18 1 0.000121568 -0.000061570 0.000071395 19 1 -0.000007693 0.000142604 -0.000015090 20 6 0.000099062 0.000086932 -0.000142297 21 6 -0.000119452 -0.000084192 0.000153689 22 6 -0.000137430 0.000063966 -0.000092806 23 6 0.000102094 -0.000075948 0.000147096 24 6 0.000057286 -0.000016823 -0.000012712 25 6 0.000093383 -0.000036984 0.000075536 26 1 -0.000029117 0.000028182 0.000039335 27 1 -0.000077971 0.000027761 -0.000022172 28 1 -0.000023289 0.000029196 -0.000068095 29 1 0.000076224 0.000005460 -0.000042899 30 1 -0.000035710 0.000013884 -0.000100935 31 1 0.000141656 0.000035407 0.000056875 32 6 0.000169431 0.000105103 -0.000269976 33 8 -0.000063854 -0.000002451 -0.000006106 34 8 -0.000201136 -0.000136558 0.000208650 35 6 -0.000012824 0.000226696 0.000039736 36 1 0.000022410 0.000037614 -0.000152903 37 1 -0.000083504 -0.000004551 0.000035870 38 1 0.000106709 -0.000020469 0.000103927 39 6 0.000421939 -0.000277154 0.000338879 40 8 -0.000402703 0.000139630 -0.000182840 41 8 0.000100313 -0.000235551 0.000084329 42 6 -0.000056698 -0.000019737 -0.000142457 43 1 0.000090429 -0.000032898 -0.000021954 44 1 -0.000048639 -0.000054823 0.000120812 45 1 -0.000068913 0.000090505 -0.000076007 46 1 -0.000017649 -0.000049608 -0.000052194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523356 RMS 0.000132516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923197 RMS 0.000138635 Search for a local minimum. Step number 10 out of a maximum of 249 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 7 8 9 10 DE= -9.91D-05 DEPred=-5.05D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.6971D+00 7.3620D-01 Trust test= 1.96D+00 RLast= 2.45D-01 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00093 0.00375 0.00613 0.01212 0.01303 Eigenvalues --- 0.01525 0.01526 0.01723 0.01856 0.02180 Eigenvalues --- 0.02200 0.02577 0.02620 0.02694 0.02698 Eigenvalues --- 0.02748 0.02757 0.02774 0.02779 0.02787 Eigenvalues --- 0.02793 0.02798 0.02831 0.02832 0.02839 Eigenvalues --- 0.02869 0.02870 0.02874 0.02875 0.02888 Eigenvalues --- 0.02888 0.02901 0.02902 0.04146 0.04729 Eigenvalues --- 0.04815 0.05032 0.05187 0.06029 0.06294 Eigenvalues --- 0.06428 0.10311 0.10386 0.10757 0.10763 Eigenvalues --- 0.12881 0.15341 0.15745 0.15959 0.15978 Eigenvalues --- 0.15992 0.15993 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16015 0.16025 0.16104 0.16349 0.16587 Eigenvalues --- 0.17892 0.21821 0.21985 0.21999 0.22002 Eigenvalues --- 0.22191 0.22612 0.23181 0.23490 0.24325 Eigenvalues --- 0.24907 0.24922 0.24973 0.24990 0.25000 Eigenvalues --- 0.25054 0.25258 0.25843 0.27134 0.28760 Eigenvalues --- 0.29165 0.29247 0.29696 0.31885 0.31939 Eigenvalues --- 0.31950 0.31964 0.32054 0.32072 0.32091 Eigenvalues --- 0.32525 0.32926 0.33187 0.33191 0.33198 Eigenvalues --- 0.33254 0.33269 0.33280 0.33673 0.33680 Eigenvalues --- 0.33687 0.33707 0.34420 0.35250 0.39077 Eigenvalues --- 0.43608 0.44919 0.49084 0.50049 0.50065 Eigenvalues --- 0.50200 0.51721 0.52135 0.52616 0.52898 Eigenvalues --- 0.53273 0.54655 0.55091 0.55252 0.55848 Eigenvalues --- 0.56355 0.56559 0.57273 0.57368 0.58733 Eigenvalues --- 0.99541 1.00286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-7.93641454D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80419 -0.23524 -0.27173 -0.22579 -0.07143 Iteration 1 RMS(Cart)= 0.04418179 RMS(Int)= 0.00078213 Iteration 2 RMS(Cart)= 0.00113746 RMS(Int)= 0.00005949 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95532 -0.00025 -0.00612 0.00287 -0.00333 2.95199 R2 2.87002 0.00032 -0.00096 0.00056 -0.00044 2.86958 R3 2.90645 0.00033 0.00401 -0.00149 0.00252 2.90897 R4 2.06724 0.00002 0.00162 -0.00100 0.00062 2.06786 R5 2.87966 -0.00018 0.00061 -0.00090 -0.00033 2.87933 R6 2.06478 -0.00008 0.00059 -0.00067 -0.00008 2.06471 R7 2.90415 0.00017 0.00011 0.00007 0.00018 2.90433 R8 2.55986 0.00009 0.00278 -0.00141 0.00141 2.56128 R9 2.78888 -0.00008 -0.00559 0.00304 -0.00255 2.78633 R10 2.05268 -0.00004 0.00023 -0.00015 0.00008 2.05276 R11 2.73892 -0.00025 -0.00466 0.00255 -0.00203 2.73689 R12 2.55802 -0.00011 0.00328 -0.00214 0.00119 2.55921 R13 2.05247 0.00008 -0.00031 0.00050 0.00019 2.05267 R14 2.78593 0.00002 -0.00524 0.00267 -0.00256 2.78336 R15 2.66437 -0.00007 0.00238 -0.00181 0.00058 2.66495 R16 2.66135 0.00037 0.00230 -0.00096 0.00134 2.66269 R17 2.62904 -0.00002 0.00102 -0.00060 0.00042 2.62946 R18 2.05166 0.00009 -0.00051 0.00068 0.00018 2.05184 R19 2.64086 0.00001 -0.00053 0.00034 -0.00019 2.64067 R20 2.05429 -0.00008 0.00131 -0.00124 0.00007 2.05436 R21 2.63565 0.00006 0.00154 -0.00070 0.00084 2.63650 R22 2.05340 -0.00007 0.00099 -0.00095 0.00005 2.05345 R23 2.63471 -0.00008 -0.00081 0.00022 -0.00059 2.63412 R24 2.05407 -0.00009 0.00127 -0.00122 0.00005 2.05412 R25 2.05252 -0.00026 0.00015 -0.00039 -0.00024 2.05228 R26 2.66274 0.00008 0.00293 -0.00169 0.00124 2.66398 R27 2.66478 0.00007 0.00222 -0.00146 0.00076 2.66554 R28 2.63566 -0.00009 -0.00065 0.00016 -0.00050 2.63516 R29 2.05146 0.00006 0.00015 0.00012 0.00027 2.05173 R30 2.63529 0.00010 0.00138 -0.00056 0.00082 2.63611 R31 2.05410 -0.00009 0.00126 -0.00120 0.00006 2.05416 R32 2.64108 0.00003 -0.00028 0.00017 -0.00011 2.64097 R33 2.05353 -0.00008 0.00100 -0.00095 0.00004 2.05357 R34 2.62882 -0.00000 0.00097 -0.00053 0.00044 2.62926 R35 2.05429 -0.00009 0.00133 -0.00125 0.00007 2.05436 R36 2.05166 -0.00005 -0.00013 0.00011 -0.00002 2.05164 R37 2.29369 0.00006 0.00004 0.00002 0.00006 2.29375 R38 2.53984 0.00002 0.00148 -0.00122 0.00026 2.54010 R39 2.71742 0.00017 -0.00266 0.00192 -0.00074 2.71667 R40 2.06602 -0.00016 0.00237 -0.00218 0.00019 2.06621 R41 2.06012 -0.00006 0.00186 -0.00164 0.00022 2.06034 R42 2.06609 -0.00015 0.00219 -0.00205 0.00014 2.06622 R43 2.28364 -0.00036 0.00047 -0.00081 -0.00034 2.28330 R44 2.55919 0.00012 0.00072 -0.00049 0.00023 2.55942 R45 2.71829 0.00004 -0.00269 0.00156 -0.00113 2.71716 R46 2.06048 -0.00007 0.00177 -0.00162 0.00015 2.06063 R47 2.06596 -0.00013 0.00224 -0.00199 0.00025 2.06621 R48 2.06623 -0.00013 0.00224 -0.00200 0.00023 2.06646 A1 1.97551 0.00000 -0.00124 -0.00063 -0.00210 1.97341 A2 1.89096 -0.00002 0.00209 -0.00126 0.00091 1.89187 A3 1.86408 -0.00003 -0.00333 0.00256 -0.00070 1.86338 A4 1.93429 -0.00001 0.00009 0.00012 0.00028 1.93457 A5 1.93557 0.00005 0.00289 -0.00005 0.00289 1.93847 A6 1.85821 0.00000 -0.00057 -0.00069 -0.00131 1.85691 A7 1.96013 0.00002 -0.00446 0.00076 -0.00390 1.95623 A8 1.86368 0.00001 -0.00630 0.00506 -0.00116 1.86252 A9 1.91441 -0.00007 0.00378 -0.00256 0.00128 1.91570 A10 1.92510 -0.00008 0.00319 -0.00163 0.00158 1.92668 A11 1.98195 0.00009 0.00066 0.00058 0.00131 1.98325 A12 1.80912 0.00002 0.00334 -0.00213 0.00117 1.81029 A13 2.05330 0.00002 -0.00433 0.00246 -0.00202 2.05127 A14 2.07548 -0.00027 0.00307 -0.00227 0.00086 2.07634 A15 2.15382 0.00025 0.00116 -0.00019 0.00104 2.15486 A16 2.09212 0.00008 -0.00441 0.00294 -0.00146 2.09066 A17 2.14653 -0.00004 0.00110 -0.00140 -0.00035 2.14618 A18 2.04393 -0.00004 0.00320 -0.00151 0.00170 2.04563 A19 2.14132 0.00012 -0.00004 -0.00048 -0.00058 2.14074 A20 2.04532 -0.00001 0.00263 -0.00086 0.00180 2.04711 A21 2.09609 -0.00010 -0.00257 0.00134 -0.00120 2.09489 A22 2.04619 -0.00014 -0.00652 0.00349 -0.00319 2.04300 A23 2.07632 0.00092 0.00384 0.00032 0.00424 2.08055 A24 2.15884 -0.00078 0.00249 -0.00358 -0.00102 2.15781 A25 2.11580 -0.00067 0.00256 -0.00367 -0.00110 2.11469 A26 2.11665 0.00072 -0.00026 0.00179 0.00152 2.11817 A27 2.05072 -0.00006 -0.00231 0.00189 -0.00042 2.05031 A28 2.11638 0.00003 0.00111 -0.00103 0.00008 2.11647 A29 2.08475 -0.00009 -0.00112 0.00004 -0.00108 2.08366 A30 2.08166 0.00006 -0.00000 0.00101 0.00100 2.08266 A31 2.10099 0.00005 -0.00030 0.00031 0.00000 2.10100 A32 2.08649 -0.00003 0.00002 -0.00017 -0.00015 2.08635 A33 2.09561 -0.00001 0.00027 -0.00013 0.00014 2.09575 A34 2.08130 -0.00002 0.00027 -0.00007 0.00020 2.08150 A35 2.10058 0.00002 0.00020 -0.00002 0.00018 2.10076 A36 2.10124 -0.00000 -0.00047 0.00010 -0.00037 2.10087 A37 2.10116 0.00003 -0.00012 0.00001 -0.00011 2.10105 A38 2.09701 -0.00004 -0.00039 0.00005 -0.00034 2.09667 A39 2.08502 0.00002 0.00051 -0.00006 0.00045 2.08547 A40 2.11556 -0.00003 0.00130 -0.00105 0.00024 2.11580 A41 2.09670 0.00011 -0.00239 0.00164 -0.00076 2.09595 A42 2.07084 -0.00008 0.00113 -0.00061 0.00052 2.07135 A43 2.11837 -0.00030 0.00015 -0.00099 -0.00084 2.11753 A44 2.11269 0.00029 0.00176 -0.00064 0.00112 2.11381 A45 2.05210 0.00001 -0.00190 0.00161 -0.00028 2.05182 A46 2.11325 -0.00001 0.00104 -0.00090 0.00014 2.11339 A47 2.09962 -0.00008 -0.00188 0.00062 -0.00126 2.09836 A48 2.07020 0.00009 0.00086 0.00029 0.00115 2.07135 A49 2.10247 0.00002 -0.00023 0.00016 -0.00007 2.10240 A50 2.08348 0.00001 0.00060 -0.00024 0.00036 2.08385 A51 2.09723 -0.00002 -0.00037 0.00008 -0.00029 2.09694 A52 2.08129 -0.00001 0.00044 -0.00022 0.00021 2.08150 A53 2.10154 -0.00001 -0.00043 0.00013 -0.00030 2.10124 A54 2.10029 0.00002 -0.00001 0.00009 0.00008 2.10037 A55 2.10106 0.00002 -0.00010 0.00012 0.00001 2.10107 A56 2.09591 -0.00001 0.00012 -0.00009 0.00003 2.09594 A57 2.08611 -0.00001 -0.00002 -0.00004 -0.00005 2.08606 A58 2.11592 -0.00003 0.00074 -0.00078 -0.00004 2.11588 A59 2.08591 0.00001 -0.00123 0.00045 -0.00078 2.08513 A60 2.08086 0.00002 0.00051 0.00033 0.00084 2.08170 A61 2.15396 -0.00012 -0.00354 0.00215 -0.00181 2.15215 A62 1.97080 0.00024 0.00427 -0.00191 0.00193 1.97273 A63 2.15814 -0.00012 0.00075 -0.00038 -0.00005 2.15809 A64 2.01368 0.00033 -0.00028 0.00107 0.00080 2.01447 A65 1.92753 0.00001 -0.00064 0.00082 0.00018 1.92771 A66 1.83985 0.00011 0.00250 -0.00136 0.00114 1.84100 A67 1.92900 -0.00001 -0.00043 0.00059 0.00015 1.92915 A68 1.93195 -0.00004 -0.00027 -0.00013 -0.00040 1.93155 A69 1.90318 -0.00004 -0.00099 0.00017 -0.00082 1.90236 A70 1.93201 -0.00003 -0.00007 -0.00013 -0.00020 1.93181 A71 2.20633 -0.00001 0.00497 -0.00245 0.00248 2.20881 A72 1.91709 0.00025 -0.00459 0.00273 -0.00189 1.91520 A73 2.15949 -0.00023 -0.00016 -0.00029 -0.00048 2.15901 A74 2.01231 0.00009 0.00292 -0.00176 0.00116 2.01347 A75 1.84122 0.00010 0.00225 -0.00125 0.00100 1.84222 A76 1.92775 0.00009 -0.00148 0.00182 0.00034 1.92808 A77 1.92887 -0.00008 -0.00003 0.00007 0.00004 1.92891 A78 1.93259 -0.00005 -0.00008 -0.00028 -0.00036 1.93223 A79 1.93125 -0.00002 0.00010 -0.00039 -0.00029 1.93097 A80 1.90194 -0.00003 -0.00069 0.00001 -0.00068 1.90126 D1 -0.75260 -0.00004 -0.02501 0.00703 -0.01797 -0.77057 D2 -2.86487 0.00004 -0.02207 0.00525 -0.01684 -2.88171 D3 1.46874 0.00004 -0.02456 0.00636 -0.01821 1.45053 D4 1.40000 -0.00006 -0.02422 0.00583 -0.01838 1.38162 D5 -0.71227 0.00002 -0.02128 0.00405 -0.01724 -0.72952 D6 -2.66185 0.00002 -0.02377 0.00516 -0.01861 -2.68046 D7 -2.88763 -0.00008 -0.02553 0.00570 -0.01980 -2.90743 D8 1.28329 -0.00001 -0.02260 0.00392 -0.01867 1.26462 D9 -0.66629 -0.00000 -0.02509 0.00503 -0.02004 -0.68632 D10 0.54853 0.00000 0.02177 -0.00827 0.01349 0.56202 D11 -2.65585 0.00005 0.01837 -0.00449 0.01389 -2.64196 D12 -1.58000 0.00004 0.01987 -0.00626 0.01360 -1.56640 D13 1.49880 0.00008 0.01647 -0.00248 0.01401 1.51281 D14 2.64319 0.00000 0.01871 -0.00545 0.01321 2.65640 D15 -0.56119 0.00005 0.01531 -0.00167 0.01362 -0.54758 D16 -1.68214 -0.00018 -0.07439 -0.00340 -0.07771 -1.75985 D17 1.43486 -0.00004 -0.06845 -0.00384 -0.07219 1.36267 D18 0.49512 -0.00020 -0.07445 -0.00500 -0.07954 0.41558 D19 -2.67107 -0.00006 -0.06850 -0.00543 -0.07402 -2.74509 D20 2.60163 -0.00013 -0.07126 -0.00541 -0.07668 2.52495 D21 -0.56456 0.00001 -0.06531 -0.00585 -0.07116 -0.63572 D22 0.50993 0.00003 0.01251 -0.00130 0.01115 0.52108 D23 -2.66726 -0.00001 0.00917 -0.00132 0.00783 -2.65943 D24 2.58652 0.00001 0.00382 0.00447 0.00822 2.59474 D25 -0.59067 -0.00003 0.00049 0.00446 0.00490 -0.58577 D26 -1.67486 0.00004 0.01050 0.00108 0.01156 -1.66330 D27 1.43114 0.00000 0.00717 0.00106 0.00824 1.43937 D28 1.73370 -0.00005 -0.01723 -0.01136 -0.02850 1.70519 D29 -1.38318 -0.00012 -0.02658 -0.00525 -0.03175 -1.41492 D30 -2.34043 -0.00001 -0.01962 -0.01198 -0.03167 -2.37210 D31 0.82588 -0.00008 -0.02898 -0.00586 -0.03491 0.79097 D32 -0.25133 -0.00004 -0.01329 -0.01500 -0.02830 -0.27963 D33 2.91498 -0.00011 -0.02265 -0.00889 -0.03155 2.88343 D34 3.06514 -0.00003 -0.00288 -0.00069 -0.00355 3.06159 D35 -0.03790 0.00003 0.00115 -0.00150 -0.00038 -0.03828 D36 -0.03912 0.00002 0.00058 -0.00064 -0.00006 -0.03918 D37 3.14102 0.00008 0.00462 -0.00145 0.00311 -3.13905 D38 -0.38123 0.00012 -0.01897 0.00969 -0.00927 -0.39051 D39 2.75378 0.00011 -0.01823 0.00838 -0.00985 2.74394 D40 2.72259 0.00008 -0.02260 0.00973 -0.01287 2.70972 D41 -0.42558 0.00007 -0.02186 0.00842 -0.01344 -0.43902 D42 -0.21236 -0.00004 -0.00422 -0.00066 -0.00485 -0.21721 D43 2.96181 -0.00009 -0.00422 -0.00105 -0.00523 2.95658 D44 2.96678 0.00002 -0.00015 -0.00154 -0.00169 2.96510 D45 -0.14223 -0.00003 -0.00014 -0.00194 -0.00207 -0.14430 D46 -0.07257 0.00004 -0.00725 0.00523 -0.00198 -0.07456 D47 3.13505 -0.00007 -0.00371 0.00109 -0.00261 3.13244 D48 3.03552 0.00010 -0.00717 0.00559 -0.00153 3.03398 D49 -0.04004 -0.00002 -0.00363 0.00145 -0.00216 -0.04221 D50 2.76780 0.00010 -0.01674 0.00623 -0.01052 2.75728 D51 -0.36702 0.00005 -0.01454 0.00344 -0.01110 -0.37811 D52 -0.44089 0.00018 -0.02070 0.01055 -0.01015 -0.45104 D53 2.70747 0.00013 -0.01850 0.00776 -0.01073 2.69675 D54 3.12529 0.00000 -0.00040 -0.00017 -0.00057 3.12473 D55 -0.04704 0.00003 -0.00086 0.00059 -0.00027 -0.04731 D56 -0.02283 0.00005 -0.00253 0.00252 -0.00000 -0.02283 D57 3.08802 0.00008 -0.00299 0.00328 0.00030 3.08832 D58 -3.12467 -0.00000 0.00033 0.00027 0.00061 -3.12406 D59 0.00261 -0.00004 0.00253 -0.00166 0.00087 0.00349 D60 0.02345 -0.00004 0.00245 -0.00240 0.00005 0.02350 D61 -3.13245 -0.00008 0.00465 -0.00433 0.00032 -3.13213 D62 0.00855 -0.00002 0.00065 -0.00074 -0.00008 0.00847 D63 3.13593 -0.00000 -0.00051 0.00013 -0.00038 3.13554 D64 -3.10235 -0.00005 0.00112 -0.00147 -0.00035 -3.10270 D65 0.02503 -0.00003 -0.00004 -0.00061 -0.00065 0.02438 D66 0.00587 -0.00002 0.00142 -0.00129 0.00013 0.00601 D67 3.13618 0.00001 0.00061 -0.00023 0.00038 3.13657 D68 -3.12143 -0.00003 0.00259 -0.00215 0.00044 -3.12099 D69 0.00888 -0.00001 0.00178 -0.00109 0.00069 0.00957 D70 -0.00524 0.00002 -0.00150 0.00141 -0.00009 -0.00533 D71 3.13697 0.00002 -0.00012 0.00071 0.00058 3.13755 D72 -3.13555 -0.00000 -0.00069 0.00035 -0.00034 -3.13589 D73 0.00666 -0.00000 0.00068 -0.00035 0.00033 0.00699 D74 -0.00983 0.00001 -0.00050 0.00049 -0.00001 -0.00984 D75 -3.13732 0.00004 -0.00263 0.00237 -0.00026 -3.13759 D76 3.13115 0.00001 -0.00187 0.00119 -0.00068 3.13047 D77 0.00366 0.00004 -0.00400 0.00307 -0.00093 0.00273 D78 -3.12299 -0.00001 0.00185 -0.00108 0.00078 -3.12221 D79 0.00223 0.00001 0.00303 -0.00031 0.00272 0.00495 D80 0.02496 0.00000 0.00112 0.00020 0.00132 0.02629 D81 -3.13300 0.00002 0.00230 0.00097 0.00326 -3.12974 D82 3.12422 0.00001 -0.00147 0.00076 -0.00071 3.12351 D83 -0.05133 0.00003 -0.00079 0.00065 -0.00014 -0.05147 D84 -0.02371 -0.00000 -0.00075 -0.00051 -0.00127 -0.02497 D85 3.08393 0.00001 -0.00007 -0.00063 -0.00070 3.08323 D86 -0.01090 -0.00000 -0.00076 0.00022 -0.00054 -0.01143 D87 3.13182 0.00000 -0.00093 0.00063 -0.00030 3.13152 D88 -3.13639 -0.00002 -0.00188 -0.00054 -0.00242 -3.13881 D89 0.00633 -0.00001 -0.00205 -0.00013 -0.00219 0.00415 D90 -0.00529 -0.00000 -0.00005 -0.00031 -0.00036 -0.00565 D91 -3.13482 0.00000 0.00034 -0.00002 0.00032 -3.13450 D92 3.13516 -0.00000 0.00012 -0.00071 -0.00060 3.13456 D93 0.00564 -0.00000 0.00050 -0.00042 0.00008 0.00572 D94 0.00657 0.00000 0.00042 0.00000 0.00042 0.00699 D95 -3.11932 -0.00000 0.00059 0.00016 0.00075 -3.11857 D96 3.13610 -0.00000 0.00003 -0.00029 -0.00027 3.13584 D97 0.01021 -0.00001 0.00020 -0.00013 0.00007 0.01028 D98 0.00832 0.00000 0.00002 0.00040 0.00042 0.00874 D99 -3.09941 -0.00001 -0.00063 0.00051 -0.00012 -3.09953 D100 3.13430 0.00000 -0.00015 0.00024 0.00009 3.13439 D101 0.02657 -0.00001 -0.00080 0.00035 -0.00045 0.02612 D102 3.11748 0.00002 0.00664 -0.00510 0.00155 3.11903 D103 0.00067 -0.00005 -0.00265 0.00099 -0.00168 -0.00100 D104 1.05442 -0.00003 -0.00046 0.00019 -0.00028 1.05414 D105 -3.14137 -0.00001 0.00034 -0.00032 0.00001 -3.14135 D106 -1.05312 0.00002 0.00149 -0.00096 0.00053 -1.05259 D107 -3.08061 -0.00015 -0.00341 0.00016 -0.00324 -3.08385 D108 0.03718 -0.00001 0.00245 -0.00030 0.00214 0.03932 D109 -3.14107 -0.00002 0.00111 -0.00063 0.00048 -3.14058 D110 -1.05199 0.00002 0.00155 -0.00073 0.00082 -1.05117 D111 1.05404 -0.00001 -0.00031 0.00053 0.00022 1.05425 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.310214 0.001800 NO RMS Displacement 0.044374 0.001200 NO Predicted change in Energy=-4.043563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091082 0.083498 -0.115576 2 6 0 0.048423 0.052813 1.445665 3 6 0 1.444131 0.035395 2.056630 4 6 0 2.438395 0.643702 1.364945 5 1 0 3.430871 0.718647 1.800105 6 6 0 2.235669 1.257168 0.068744 7 6 0 1.113105 1.063751 -0.663715 8 6 0 0.879685 1.685300 -1.978479 9 6 0 1.506036 2.897744 -2.334030 10 6 0 1.302614 3.476546 -3.582927 11 6 0 0.457960 2.867665 -4.514861 12 6 0 -0.184914 1.676551 -4.176522 13 6 0 0.017917 1.096757 -2.925240 14 1 0 -0.493484 0.167416 -2.692353 15 1 0 -0.847937 1.192839 -4.889247 16 1 0 0.295603 3.322288 -5.488381 17 1 0 1.795192 4.414830 -3.825451 18 1 0 2.136949 3.403910 -1.609686 19 1 0 3.042464 1.869115 -0.324303 20 6 0 1.637465 -0.589750 3.377940 21 6 0 0.564802 -0.744747 4.279425 22 6 0 0.757792 -1.315875 5.536845 23 6 0 2.021718 -1.760485 5.925111 24 6 0 3.093143 -1.633664 5.036807 25 6 0 2.903346 -1.062694 3.782293 26 1 0 3.739229 -1.008876 3.091566 27 1 0 4.079310 -1.995173 5.317200 28 1 0 2.169563 -2.211400 6.902730 29 1 0 -0.087022 -1.413492 6.213866 30 1 0 -0.430470 -0.406174 4.008123 31 1 0 -0.501705 -0.848180 1.727337 32 6 0 -0.836720 1.197380 1.963899 33 8 0 -1.998537 1.049590 2.282733 34 8 0 -0.198641 2.379840 2.001629 35 6 0 -0.988745 3.493336 2.451693 36 1 0 -1.346703 3.320827 3.470326 37 1 0 -0.322044 4.355400 2.418878 38 1 0 -1.848388 3.644641 1.793178 39 6 0 0.373431 -1.342504 -0.621962 40 8 0 1.436163 -1.774047 -1.001820 41 8 0 -0.759723 -2.081895 -0.561747 42 6 0 -0.615416 -3.461954 -0.938643 43 1 0 -1.608948 -3.898998 -0.834055 44 1 0 -0.264681 -3.541704 -1.971178 45 1 0 0.098526 -3.966117 -0.281451 46 1 0 -0.918148 0.337209 -0.453957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562125 0.000000 3 C 2.559596 1.523674 0.000000 4 C 2.831192 2.463257 1.355370 0.000000 5 H 3.902235 3.465533 2.116548 1.086273 0.000000 6 C 2.451680 2.851391 2.463930 1.448301 2.171663 7 C 1.518514 2.570025 2.927006 2.459328 3.400227 8 C 2.580324 3.883397 4.395780 3.833143 4.660543 9 C 3.852742 4.950188 5.241638 4.430848 5.054159 10 C 5.000312 6.211416 6.608037 5.813471 6.411905 11 C 5.219186 6.604467 7.223488 6.590922 7.303100 12 C 4.370958 5.856616 6.648259 6.217425 7.050641 13 C 2.987685 4.493947 5.289574 4.946682 5.841242 14 H 2.643584 4.174924 5.130751 5.028362 5.990542 15 H 4.990023 6.498787 7.405299 7.086356 7.954903 16 H 6.276833 7.670173 8.309631 7.663841 8.350502 17 H 5.952110 7.061378 7.341769 6.447894 6.927056 18 H 4.176491 4.992691 5.026804 4.069158 4.528968 19 H 3.455815 3.923777 3.403827 2.172578 2.446946 20 C 3.879331 2.582949 1.474464 2.492999 2.723558 21 C 4.497380 2.988803 2.514490 3.732604 4.062376 22 C 5.861109 4.371986 3.795904 4.906028 5.024724 23 C 6.604356 5.219902 4.303945 5.171929 5.014726 24 C 6.205487 5.001083 3.792949 4.370087 4.015429 25 C 4.941251 3.854189 2.512573 2.995252 2.716712 26 H 4.978757 4.178304 2.725632 2.721103 2.178829 27 H 7.052793 5.952401 4.658186 5.027582 4.489460 28 H 7.670936 6.277377 5.390643 6.236261 6.017712 29 H 6.506499 4.990404 4.661149 5.841388 6.033479 30 H 4.185293 2.646922 2.741794 4.039680 4.588084 31 H 2.148429 1.092597 2.162271 3.316810 4.233839 32 C 2.534909 1.536905 2.561462 3.375157 4.297482 33 O 3.324413 2.425756 3.596063 4.549005 5.460853 34 O 3.136826 2.405242 2.863240 3.220792 3.996690 35 C 4.402714 3.731623 4.246447 4.587671 5.258942 36 H 5.040458 4.089687 4.536667 5.091816 5.690886 37 H 4.984303 4.426809 4.681136 4.744207 5.262435 38 H 4.481810 4.076749 4.892518 5.250288 6.035897 39 C 1.539360 2.515476 3.196851 3.486673 4.411654 40 O 2.458688 3.354613 3.553626 3.528676 4.247725 41 O 2.368937 3.039701 4.024399 4.622660 5.566189 42 C 3.707668 4.298743 5.044288 5.611478 6.430443 43 H 4.389371 4.853948 5.758194 6.469367 7.325382 44 H 4.088021 4.969246 5.651452 5.996162 6.784561 45 H 4.053017 4.374613 4.825906 5.425499 6.114279 46 H 1.094265 2.150280 3.460419 3.829977 4.913273 6 7 8 9 10 6 C 0.000000 7 C 1.354274 0.000000 8 C 2.492612 1.472893 0.000000 9 C 2.999530 2.511549 1.410231 0.000000 10 C 4.373893 3.792004 2.441657 1.391451 0.000000 11 C 5.173334 4.302865 2.830031 2.419791 1.397382 12 C 4.904833 3.794758 2.442302 2.783055 2.409372 13 C 3.729356 2.512971 1.409036 2.409892 2.783235 14 H 4.032306 2.738597 2.167759 3.403111 3.869035 15 H 5.839045 4.660201 3.420492 3.870016 3.398037 16 H 6.237805 5.389499 3.916669 3.405189 2.160699 17 H 5.032853 4.657419 3.420496 2.146974 1.087119 18 H 2.726788 2.723869 2.161098 1.085786 2.143612 19 H 1.086224 2.118074 2.729047 2.730877 4.028591 20 C 3.836630 4.398180 5.868671 6.693765 8.068492 21 C 4.952706 5.292063 6.720538 7.608643 8.954343 22 C 6.221318 6.651000 8.093330 8.959080 10.316703 23 C 6.591588 7.225961 8.697379 9.496233 10.878713 24 C 5.811525 6.610034 8.070264 8.796693 10.179394 25 C 4.429220 5.243445 6.695757 7.419363 8.798495 26 H 4.066092 5.029358 6.414120 7.048825 8.402677 27 H 6.443836 7.343482 8.775558 9.439476 10.810274 28 H 7.664118 8.312269 9.783861 10.576454 11.960491 29 H 7.091533 7.407979 8.812011 9.705211 11.037242 30 H 5.039217 5.135111 6.475351 7.408700 8.700755 31 H 3.831010 3.461245 4.696789 5.878577 7.082212 32 C 3.610369 3.274757 4.327408 5.181886 6.366996 33 O 4.782608 4.285332 5.181334 6.083766 7.154976 34 O 3.304890 3.249126 4.181678 4.687439 5.885898 35 C 4.590832 4.475089 5.136774 5.429715 6.455017 36 H 5.353768 5.313693 6.109110 6.481332 7.536014 37 H 4.654467 4.732545 5.283024 5.296865 6.279615 38 H 5.035198 4.633330 5.050425 5.370648 6.233745 39 C 3.271590 2.517722 3.356192 4.711016 5.731836 40 O 3.312640 2.876070 3.637391 4.858528 5.852237 41 O 4.529817 3.662373 4.345866 5.750779 6.654100 42 C 5.604786 4.852357 5.459927 6.847877 7.669019 43 H 6.494781 5.662814 6.219918 7.625532 8.392386 44 H 5.782924 4.981764 5.350813 6.688317 7.369531 45 H 5.654443 5.145392 5.952195 7.301147 8.230602 46 H 3.326576 2.167452 2.715459 3.995958 4.957588 11 12 13 14 15 11 C 0.000000 12 C 1.395174 0.000000 13 C 2.420051 1.393918 0.000000 14 H 3.393837 2.139033 1.086021 0.000000 15 H 2.156519 1.086994 2.148548 2.450199 0.000000 16 H 1.086638 2.158777 3.405846 4.288782 2.490220 17 H 2.158054 3.397387 3.870232 4.956055 4.301049 18 H 3.398030 3.868263 3.397637 4.308856 4.955189 19 H 5.023698 5.029178 4.063163 4.583270 6.035833 20 C 8.697198 8.094879 6.722895 6.477861 8.814830 21 C 9.507913 8.827672 7.456367 7.110393 9.477057 22 C 10.891680 10.207487 8.830350 8.454911 10.843219 23 C 11.526410 10.896120 9.513557 9.181706 11.571836 24 C 10.883038 10.324176 8.961384 8.709058 11.047524 25 C 9.501073 8.965687 7.614455 7.414354 9.713658 26 H 9.146149 8.685362 7.381315 7.263142 9.464831 27 H 11.551225 11.036119 9.694986 9.473128 11.773391 28 H 12.613005 11.975373 10.590679 10.237978 12.639022 29 H 11.564207 10.840576 9.478165 9.054568 11.430270 30 H 9.173254 8.449050 7.108542 6.725276 9.049547 31 H 7.327585 6.428855 5.069444 4.534882 6.932880 32 C 6.814719 6.193483 4.964294 4.781142 6.853157 33 O 7.452990 6.738270 5.584916 5.272086 7.265102 34 O 6.567628 6.218066 5.095805 5.197616 7.022444 35 C 7.142639 6.919543 5.972300 6.145586 7.694252 36 H 8.199109 7.907444 6.907383 6.974998 8.640577 37 H 7.134319 7.119995 6.268486 6.610089 7.980417 38 H 6.761234 6.502140 5.677875 5.834967 7.187979 39 C 5.734748 4.696950 3.373644 2.705165 5.111695 40 O 5.902866 4.961174 3.735302 3.217253 5.397371 41 O 6.450427 5.246230 4.036664 3.109625 5.427608 42 C 7.348846 6.088795 5.012935 4.032702 6.109700 43 H 7.975473 6.654825 5.654848 4.607955 6.553664 44 H 6.933437 5.665695 4.743988 3.785501 5.592067 45 H 8.046833 6.862333 5.712163 4.821723 6.981576 46 H 4.978737 4.023550 2.749613 2.284641 4.517614 16 17 18 19 20 16 H 0.000000 17 H 2.491536 0.000000 18 H 4.294356 2.459344 0.000000 19 H 6.026994 4.504930 2.197217 0.000000 20 C 9.783469 8.772659 6.408995 4.661185 0.000000 21 C 10.584104 9.686285 7.373238 5.845117 1.409718 22 C 11.970036 11.025868 8.674753 7.051024 2.441711 23 C 12.612765 11.543799 9.135503 7.298705 2.829550 24 C 11.965253 10.807802 8.394482 6.404181 2.441433 25 C 10.581766 9.439759 7.043533 5.047671 1.410543 26 H 10.209458 9.002278 6.643926 4.520673 2.162195 27 H 12.623486 11.397079 8.994700 6.916237 3.420315 28 H 13.699382 12.615108 10.197745 8.345213 3.916252 29 H 12.629988 11.760100 9.453115 7.957188 3.419778 30 H 10.228010 9.463642 7.257283 6.000677 2.169605 31 H 8.372281 7.988020 6.014856 4.914677 2.714281 32 C 7.831594 7.127098 5.146067 4.553589 3.363768 33 O 8.415370 7.938963 6.147845 5.734104 4.136112 34 O 7.565232 6.486248 4.421006 4.021885 3.752863 35 C 8.045096 6.928347 5.125696 5.157023 4.942318 36 H 9.107996 8.018523 6.160297 5.980925 4.920000 37 H 7.998347 6.593775 4.814697 5.002656 5.404996 38 H 7.597480 6.740760 5.245984 5.617530 5.709002 39 C 6.741541 6.740226 5.158880 4.186506 4.261881 40 O 6.884965 6.812048 5.260404 4.038795 4.541517 41 O 7.388548 7.706283 6.291498 5.488487 4.847075 42 C 8.219246 8.728598 7.427375 6.494443 5.653133 43 H 8.799831 9.468704 8.244138 7.427423 6.263483 44 H 7.732983 8.425429 7.357993 6.551822 6.398847 45 H 8.959453 9.256289 7.761229 6.535942 5.211461 46 H 5.977400 5.946106 4.480400 4.248528 4.698281 21 22 23 24 25 21 C 0.000000 22 C 1.394466 0.000000 23 C 2.421283 1.394969 0.000000 24 C 2.785016 2.409334 1.397541 0.000000 25 C 2.411850 2.783155 2.419887 1.391343 0.000000 26 H 3.399670 3.868152 3.397607 2.142837 1.085679 27 H 3.871990 3.397377 2.158314 1.087122 2.146707 28 H 3.407061 2.158867 1.086703 2.160659 3.405157 29 H 2.148058 1.087013 2.156517 3.398145 3.870130 30 H 1.085727 2.139279 3.394441 3.870501 3.405341 31 H 2.767903 4.039482 4.982095 4.948991 3.982867 32 C 3.331333 4.650253 5.710589 5.735974 4.733137 33 O 3.711755 4.876680 6.109491 6.380437 5.544265 34 O 3.941350 5.202963 6.120947 6.013016 4.964285 35 C 4.869852 5.974702 6.980699 7.044910 6.138100 36 H 4.564798 5.495307 6.572059 6.834696 6.113550 37 H 5.500875 6.561335 7.429060 7.374682 6.451184 38 H 5.592105 6.738986 7.827258 7.924668 6.978148 39 C 4.941409 6.170846 6.764297 6.285163 5.086867 40 O 5.450713 6.589707 6.951650 6.263410 5.054343 41 O 5.194157 6.331071 7.065341 6.810969 5.773000 42 C 6.000363 6.958685 7.547224 7.266502 6.358094 43 H 6.389222 7.270650 7.965005 7.855471 7.050963 44 H 6.897901 7.897478 8.411405 8.001716 7.020278 45 H 5.603233 6.427362 6.861844 6.533907 5.728080 46 H 5.076876 6.436704 7.330460 7.079780 5.874466 26 27 28 29 30 26 H 0.000000 27 H 2.458024 0.000000 28 H 4.293586 2.491544 0.000000 29 H 4.955064 4.301241 2.490656 0.000000 30 H 4.311579 4.957491 4.289262 2.449071 0.000000 31 H 4.457854 5.931981 5.981533 4.540978 2.324312 32 C 5.203701 6.753101 6.711898 5.043899 2.629690 33 O 6.149264 7.444380 7.025062 5.017416 2.748645 34 O 5.308312 6.959498 7.121003 5.669636 3.441167 35 C 6.559961 8.001253 7.894977 6.248521 4.235602 36 H 6.690029 7.817443 7.399396 5.614943 3.875467 37 H 6.761797 8.252391 8.332821 6.909217 5.020960 38 H 7.386643 8.908638 8.748981 6.944754 4.829655 39 C 5.022966 7.030872 7.784733 6.851685 4.791727 40 O 4.758719 6.853112 7.950539 7.383509 5.518598 41 O 5.893949 7.614839 8.019720 6.841653 4.878540 42 C 6.420522 7.957855 8.414697 7.458805 5.817429 43 H 7.236456 8.591785 8.773995 7.626741 6.085665 44 H 6.933822 8.624527 9.297392 8.459065 6.753597 45 H 5.777303 7.146758 7.679889 6.981365 5.599417 46 H 6.006150 7.982534 8.375573 6.943744 4.549791 31 32 33 34 35 31 H 0.000000 32 C 2.086267 0.000000 33 O 2.480020 1.213802 0.000000 34 O 3.253797 1.344165 2.255706 0.000000 35 C 4.428392 2.352120 2.649552 1.437601 0.000000 36 H 4.597026 2.653004 2.644577 2.088199 1.093392 37 H 5.252404 3.231871 3.709117 2.022910 1.090285 38 H 4.690770 2.653621 2.645090 2.089219 1.093399 39 C 2.555274 3.821276 4.448100 4.589808 5.889671 40 O 3.472875 4.773978 5.527963 5.380341 6.749241 41 O 2.613146 4.139863 4.408165 5.176175 6.341646 42 C 3.735264 5.493916 5.713520 6.553278 7.746600 43 H 4.134514 5.864976 5.861285 7.032344 8.113408 44 H 4.581513 6.186354 6.494766 7.131075 8.341333 45 H 3.757265 5.707713 6.010826 6.750698 8.018458 46 H 2.517264 2.567597 3.027242 3.274130 4.290562 36 37 38 39 40 36 H 0.000000 37 H 1.796054 0.000000 38 H 1.780272 1.796220 0.000000 39 C 6.438349 6.495883 5.970007 0.000000 40 O 7.328177 7.236200 6.925494 1.208272 0.000000 41 O 6.766947 7.107352 6.286817 1.354387 2.260609 42 C 8.122802 8.512933 7.712765 2.360121 2.657441 43 H 8.409657 8.965086 7.991631 3.241985 3.717023 44 H 8.824685 9.035493 8.265715 2.657828 2.637638 45 H 8.322504 8.758784 8.125158 2.659862 2.667090 46 H 4.948296 4.975377 4.105370 2.125521 3.209414 41 42 43 44 45 41 O 0.000000 42 C 1.437858 0.000000 43 H 2.024153 1.090437 0.000000 44 H 2.088685 1.093390 1.796597 0.000000 45 H 2.089365 1.093524 1.795924 1.779669 0.000000 46 H 2.426682 3.841902 4.308959 4.216035 4.425155 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.731826 0.511775 0.505048 2 6 0 -0.721160 -0.027746 0.699941 3 6 0 -1.455696 -0.186957 -0.625461 4 6 0 -0.712848 -0.469356 -1.723393 5 1 0 -1.204640 -0.664151 -2.672173 6 6 0 0.731108 -0.576874 -1.691671 7 6 0 1.471238 -0.168166 -0.633738 8 6 0 2.938849 -0.277491 -0.573923 9 6 0 3.628631 -1.256687 -1.318321 10 6 0 5.016447 -1.349118 -1.278827 11 6 0 5.760816 -0.471898 -0.485683 12 6 0 5.096522 0.493134 0.271905 13 6 0 3.706210 0.585603 0.233300 14 1 0 3.217867 1.349510 0.831137 15 1 0 5.661334 1.180260 0.896725 16 1 0 6.844293 -0.547282 -0.451387 17 1 0 5.519100 -2.118480 -1.859560 18 1 0 3.064798 -1.970005 -1.911786 19 1 0 1.220243 -0.977282 -2.575019 20 6 0 -2.926004 -0.077989 -0.644591 21 6 0 -3.692312 -0.296469 0.518313 22 6 0 -5.084075 -0.214625 0.489434 23 6 0 -5.749466 0.100427 -0.695443 24 6 0 -5.005293 0.340320 -1.853795 25 6 0 -3.616650 0.257674 -1.827795 26 1 0 -3.054315 0.486016 -2.727983 27 1 0 -5.508776 0.607923 -2.779390 28 1 0 -6.833734 0.170389 -0.715210 29 1 0 -5.648312 -0.397501 1.400362 30 1 0 -3.204388 -0.546316 1.455494 31 1 0 -1.240097 0.690770 1.338852 32 6 0 -0.689946 -1.311062 1.545047 33 8 0 -0.903318 -1.327729 2.739831 34 8 0 -0.376733 -2.404695 0.829056 35 6 0 -0.304469 -3.631180 1.575520 36 1 0 -1.268594 -3.852150 2.041504 37 1 0 -0.043616 -4.399902 0.847685 38 1 0 0.459705 -3.561592 2.354441 39 6 0 0.659121 2.032857 0.279985 40 8 0 0.733668 2.607867 -0.780075 41 8 0 0.470843 2.661916 1.464552 42 6 0 0.310561 4.088632 1.385637 43 1 0 0.172919 4.424671 2.413832 44 1 0 1.198324 4.549314 0.943877 45 1 0 -0.561478 4.343274 0.776951 46 1 0 1.253235 0.364837 1.455815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3330981 0.1325381 0.1198768 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2275.1164243088 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.40D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 -0.005371 0.001426 -0.004284 Ang= -0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27467554 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018611 -0.000136247 0.000069267 2 6 0.000074335 -0.000019872 0.000428881 3 6 -0.000120979 0.000404549 -0.000897193 4 6 0.000155600 -0.000548690 0.000577421 5 1 0.000078010 -0.000006636 -0.000147391 6 6 -0.000379259 0.000356873 -0.000559714 7 6 0.000305521 -0.000386571 0.000592239 8 6 -0.000105643 0.000475247 -0.000877241 9 6 -0.000011026 -0.000327758 0.000045433 10 6 0.000006311 0.000014679 0.000118136 11 6 -0.000080068 -0.000087762 -0.000081583 12 6 0.000073793 0.000099313 -0.000054238 13 6 -0.000099319 0.000134707 0.000345441 14 1 0.000209656 0.000017670 -0.000177993 15 1 0.000044088 0.000067692 0.000084692 16 1 0.000012875 -0.000025239 0.000087751 17 1 -0.000032446 -0.000103388 0.000008869 18 1 0.000078563 -0.000007505 -0.000015007 19 1 0.000016207 0.000071389 0.000116808 20 6 0.000129741 -0.000431015 0.000853443 21 6 0.000189297 -0.000059226 -0.000305733 22 6 0.000042727 -0.000023729 0.000036457 23 6 -0.000078773 -0.000013514 0.000059952 24 6 0.000020957 0.000000358 -0.000097586 25 6 -0.000257686 0.000235378 -0.000006666 26 1 0.000034069 0.000055599 0.000011727 27 1 -0.000102754 0.000043829 -0.000023618 28 1 -0.000016749 0.000047541 -0.000086431 29 1 0.000085620 0.000004498 -0.000068314 30 1 -0.000020457 0.000045793 0.000009659 31 1 0.000190674 0.000187675 -0.000008818 32 6 0.000062919 0.000138124 0.000118105 33 8 -0.000059489 0.000078657 -0.000172410 34 8 -0.000071151 -0.000233071 0.000086834 35 6 -0.000307423 0.000276848 0.000145418 36 1 0.000067219 0.000029552 -0.000169617 37 1 -0.000051568 -0.000128086 -0.000006122 38 1 0.000146086 -0.000024481 0.000086477 39 6 -0.000206688 -0.000294114 0.000180102 40 8 -0.000241326 0.000210532 -0.000157495 41 8 0.000146391 -0.000002154 0.000152372 42 6 0.000149583 -0.000250177 -0.000243621 43 1 0.000107195 0.000063832 -0.000007780 44 1 -0.000084780 -0.000029601 0.000158613 45 1 -0.000124873 0.000091784 -0.000086877 46 1 0.000043633 -0.000013282 -0.000122650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897193 RMS 0.000222477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553926 RMS 0.000131643 Search for a local minimum. Step number 11 out of a maximum of 249 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 8 9 10 11 DE= -5.56D-05 DEPred=-4.04D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.6971D+00 6.4207D-01 Trust test= 1.38D+00 RLast= 2.14D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00031 0.00363 0.00721 0.01126 0.01296 Eigenvalues --- 0.01525 0.01526 0.01728 0.01851 0.02182 Eigenvalues --- 0.02211 0.02573 0.02656 0.02695 0.02702 Eigenvalues --- 0.02747 0.02757 0.02775 0.02782 0.02792 Eigenvalues --- 0.02794 0.02814 0.02832 0.02832 0.02861 Eigenvalues --- 0.02869 0.02872 0.02875 0.02884 0.02888 Eigenvalues --- 0.02890 0.02902 0.02906 0.04163 0.04719 Eigenvalues --- 0.04861 0.05141 0.05206 0.06016 0.06306 Eigenvalues --- 0.06480 0.10310 0.10403 0.10750 0.10756 Eigenvalues --- 0.13002 0.15616 0.15793 0.15957 0.15983 Eigenvalues --- 0.15991 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16012 Eigenvalues --- 0.16024 0.16032 0.16113 0.16347 0.16553 Eigenvalues --- 0.17845 0.21965 0.21987 0.22000 0.22015 Eigenvalues --- 0.22396 0.22937 0.23470 0.23517 0.24626 Eigenvalues --- 0.24882 0.24934 0.24980 0.24990 0.25038 Eigenvalues --- 0.25133 0.25427 0.26408 0.28265 0.28776 Eigenvalues --- 0.29130 0.29610 0.29702 0.31939 0.31948 Eigenvalues --- 0.31963 0.32006 0.32054 0.32072 0.32124 Eigenvalues --- 0.32661 0.32787 0.33187 0.33192 0.33198 Eigenvalues --- 0.33254 0.33272 0.33287 0.33673 0.33680 Eigenvalues --- 0.33690 0.33719 0.34589 0.35204 0.41600 Eigenvalues --- 0.43605 0.45988 0.50036 0.50065 0.50185 Eigenvalues --- 0.51018 0.51698 0.52308 0.52636 0.52977 Eigenvalues --- 0.53275 0.54690 0.55091 0.55297 0.56354 Eigenvalues --- 0.56558 0.56648 0.57367 0.57389 0.63379 Eigenvalues --- 0.99557 1.00231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.38926024D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93953 0.93102 -0.21326 -0.33071 -0.25381 RFO-DIIS coefs: -0.07277 Iteration 1 RMS(Cart)= 0.04303072 RMS(Int)= 0.00065116 Iteration 2 RMS(Cart)= 0.00099636 RMS(Int)= 0.00008281 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00008281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95199 0.00017 -0.00679 0.00328 -0.00364 2.94835 R2 2.86958 0.00026 -0.00074 0.00010 -0.00070 2.86888 R3 2.90897 0.00015 0.00441 -0.00197 0.00244 2.91141 R4 2.06786 -0.00001 0.00181 -0.00118 0.00063 2.06849 R5 2.87933 -0.00015 0.00069 -0.00080 -0.00016 2.87917 R6 2.06471 -0.00025 0.00072 -0.00058 0.00014 2.06485 R7 2.90433 0.00026 0.00020 -0.00028 -0.00008 2.90425 R8 2.56128 -0.00021 0.00303 -0.00152 0.00158 2.56286 R9 2.78633 0.00039 -0.00609 0.00321 -0.00288 2.78345 R10 2.05276 0.00001 0.00023 -0.00011 0.00012 2.05288 R11 2.73689 0.00031 -0.00526 0.00288 -0.00227 2.73463 R12 2.55921 -0.00024 0.00365 -0.00233 0.00138 2.56059 R13 2.05267 0.00001 -0.00037 0.00061 0.00023 2.05290 R14 2.78336 0.00055 -0.00559 0.00260 -0.00299 2.78037 R15 2.66495 -0.00033 0.00279 -0.00201 0.00078 2.66573 R16 2.66269 -0.00027 0.00263 -0.00112 0.00152 2.66421 R17 2.62946 -0.00014 0.00107 -0.00060 0.00047 2.62993 R18 2.05184 0.00003 -0.00060 0.00080 0.00020 2.05204 R19 2.64067 -0.00005 -0.00059 0.00040 -0.00019 2.64048 R20 2.05436 -0.00011 0.00154 -0.00137 0.00016 2.05452 R21 2.63650 -0.00019 0.00163 -0.00070 0.00093 2.63743 R22 2.05345 -0.00009 0.00117 -0.00103 0.00014 2.05359 R23 2.63412 -0.00002 -0.00086 0.00021 -0.00064 2.63348 R24 2.05412 -0.00011 0.00150 -0.00134 0.00016 2.05428 R25 2.05228 -0.00015 0.00007 -0.00013 -0.00006 2.05223 R26 2.66398 -0.00035 0.00331 -0.00182 0.00148 2.66547 R27 2.66554 -0.00038 0.00258 -0.00160 0.00098 2.66652 R28 2.63516 -0.00006 -0.00071 0.00019 -0.00052 2.63464 R29 2.05173 0.00003 0.00014 0.00013 0.00027 2.05200 R30 2.63611 -0.00014 0.00146 -0.00058 0.00088 2.63699 R31 2.05416 -0.00011 0.00148 -0.00132 0.00017 2.05432 R32 2.64097 -0.00003 -0.00031 0.00018 -0.00013 2.64084 R33 2.05357 -0.00010 0.00117 -0.00103 0.00014 2.05371 R34 2.62926 -0.00013 0.00101 -0.00053 0.00048 2.62974 R35 2.05436 -0.00011 0.00156 -0.00138 0.00018 2.05454 R36 2.05164 0.00002 -0.00018 0.00019 0.00001 2.05165 R37 2.29375 0.00000 0.00006 0.00000 0.00006 2.29381 R38 2.54010 -0.00017 0.00170 -0.00143 0.00027 2.54037 R39 2.71667 0.00022 -0.00295 0.00200 -0.00094 2.71573 R40 2.06621 -0.00018 0.00275 -0.00237 0.00037 2.06659 R41 2.06034 -0.00013 0.00217 -0.00186 0.00031 2.06065 R42 2.06622 -0.00017 0.00255 -0.00224 0.00031 2.06653 R43 2.28330 -0.00024 0.00059 -0.00087 -0.00028 2.28302 R44 2.55942 -0.00009 0.00090 -0.00061 0.00029 2.55971 R45 2.71716 0.00017 -0.00292 0.00162 -0.00130 2.71586 R46 2.06063 -0.00012 0.00207 -0.00184 0.00024 2.06086 R47 2.06621 -0.00017 0.00260 -0.00217 0.00043 2.06664 R48 2.06646 -0.00018 0.00259 -0.00218 0.00041 2.06687 A1 1.97341 -0.00014 -0.00095 -0.00079 -0.00211 1.97130 A2 1.89187 0.00026 0.00227 -0.00175 0.00064 1.89251 A3 1.86338 -0.00001 -0.00388 0.00307 -0.00068 1.86270 A4 1.93457 -0.00009 -0.00016 0.00033 0.00032 1.93489 A5 1.93847 0.00010 0.00292 0.00006 0.00305 1.94152 A6 1.85691 -0.00011 -0.00028 -0.00089 -0.00125 1.85566 A7 1.95623 -0.00005 -0.00416 0.00032 -0.00416 1.95207 A8 1.86252 0.00001 -0.00736 0.00630 -0.00093 1.86159 A9 1.91570 -0.00006 0.00418 -0.00281 0.00145 1.91715 A10 1.92668 -0.00002 0.00315 -0.00126 0.00190 1.92857 A11 1.98325 0.00018 0.00048 0.00022 0.00083 1.98408 A12 1.81029 -0.00007 0.00387 -0.00255 0.00125 1.81155 A13 2.05127 0.00023 -0.00485 0.00264 -0.00243 2.04884 A14 2.07634 -0.00020 0.00328 -0.00216 0.00122 2.07756 A15 2.15486 -0.00003 0.00146 -0.00047 0.00109 2.15595 A16 2.09066 0.00024 -0.00477 0.00290 -0.00185 2.08881 A17 2.14618 -0.00019 0.00141 -0.00147 -0.00013 2.14605 A18 2.04563 -0.00005 0.00323 -0.00137 0.00188 2.04751 A19 2.14074 0.00005 0.00033 -0.00090 -0.00066 2.14007 A20 2.04711 -0.00012 0.00253 -0.00058 0.00199 2.04910 A21 2.09489 0.00007 -0.00284 0.00147 -0.00132 2.09356 A22 2.04300 0.00004 -0.00734 0.00415 -0.00344 2.03956 A23 2.08055 0.00048 0.00438 -0.00072 0.00378 2.08434 A24 2.15781 -0.00052 0.00277 -0.00327 -0.00038 2.15743 A25 2.11469 -0.00038 0.00294 -0.00358 -0.00064 2.11405 A26 2.11817 0.00029 -0.00013 0.00127 0.00114 2.11931 A27 2.05031 0.00009 -0.00283 0.00232 -0.00050 2.04980 A28 2.11647 0.00001 0.00140 -0.00133 0.00007 2.11653 A29 2.08366 0.00002 -0.00107 -0.00003 -0.00110 2.08256 A30 2.08266 -0.00002 -0.00034 0.00138 0.00104 2.08370 A31 2.10100 0.00000 -0.00031 0.00032 0.00001 2.10101 A32 2.08635 0.00001 0.00002 -0.00020 -0.00017 2.08617 A33 2.09575 -0.00001 0.00028 -0.00012 0.00016 2.09591 A34 2.08150 -0.00006 0.00020 0.00007 0.00027 2.08177 A35 2.10076 0.00002 0.00024 -0.00006 0.00018 2.10094 A36 2.10087 0.00004 -0.00045 0.00000 -0.00045 2.10043 A37 2.10105 0.00002 -0.00005 -0.00012 -0.00017 2.10088 A38 2.09667 -0.00001 -0.00045 0.00013 -0.00032 2.09634 A39 2.08547 -0.00001 0.00051 -0.00001 0.00049 2.08596 A40 2.11580 -0.00005 0.00154 -0.00121 0.00032 2.11612 A41 2.09595 0.00010 -0.00254 0.00160 -0.00095 2.09499 A42 2.07135 -0.00005 0.00105 -0.00040 0.00065 2.07200 A43 2.11753 -0.00015 0.00016 -0.00082 -0.00066 2.11687 A44 2.11381 -0.00001 0.00217 -0.00106 0.00111 2.11492 A45 2.05182 0.00016 -0.00232 0.00187 -0.00045 2.05137 A46 2.11339 -0.00004 0.00126 -0.00107 0.00019 2.11358 A47 2.09836 0.00002 -0.00200 0.00071 -0.00129 2.09707 A48 2.07135 0.00002 0.00076 0.00037 0.00113 2.07247 A49 2.10240 -0.00002 -0.00023 0.00017 -0.00006 2.10234 A50 2.08385 0.00001 0.00064 -0.00027 0.00037 2.08422 A51 2.09694 0.00001 -0.00041 0.00010 -0.00031 2.09663 A52 2.08150 -0.00005 0.00043 -0.00018 0.00025 2.08175 A53 2.10124 0.00002 -0.00043 0.00011 -0.00032 2.10092 A54 2.10037 0.00003 0.00001 0.00006 0.00007 2.10044 A55 2.10107 -0.00000 -0.00009 0.00010 0.00001 2.10108 A56 2.09594 -0.00000 0.00011 -0.00007 0.00004 2.09598 A57 2.08606 0.00000 -0.00002 -0.00003 -0.00005 2.08601 A58 2.11588 -0.00005 0.00094 -0.00091 0.00003 2.11591 A59 2.08513 0.00003 -0.00120 0.00036 -0.00084 2.08429 A60 2.08170 0.00002 0.00029 0.00054 0.00082 2.08252 A61 2.15215 -0.00010 -0.00384 0.00270 -0.00166 2.15049 A62 1.97273 0.00030 0.00475 -0.00262 0.00162 1.97435 A63 2.15809 -0.00020 0.00085 -0.00020 0.00013 2.15822 A64 2.01447 0.00000 -0.00027 0.00094 0.00066 2.01514 A65 1.92771 0.00001 -0.00084 0.00107 0.00023 1.92794 A66 1.84100 -0.00006 0.00288 -0.00173 0.00115 1.84215 A67 1.92915 -0.00001 -0.00059 0.00084 0.00025 1.92940 A68 1.93155 0.00002 -0.00025 -0.00019 -0.00044 1.93111 A69 1.90236 0.00002 -0.00105 0.00017 -0.00089 1.90148 A70 1.93181 0.00002 -0.00005 -0.00019 -0.00024 1.93157 A71 2.20881 -0.00028 0.00524 -0.00233 0.00286 2.21167 A72 1.91520 0.00044 -0.00471 0.00227 -0.00250 1.91270 A73 2.15901 -0.00016 -0.00027 0.00003 -0.00029 2.15872 A74 2.01347 -0.00007 0.00327 -0.00206 0.00121 2.01467 A75 1.84222 -0.00004 0.00259 -0.00159 0.00100 1.84322 A76 1.92808 0.00008 -0.00180 0.00206 0.00026 1.92835 A77 1.92891 -0.00003 -0.00017 0.00034 0.00017 1.92907 A78 1.93223 -0.00002 -0.00004 -0.00031 -0.00035 1.93188 A79 1.93097 0.00000 0.00018 -0.00046 -0.00028 1.93069 A80 1.90126 0.00001 -0.00070 -0.00005 -0.00075 1.90050 D1 -0.77057 -0.00001 -0.02536 0.00659 -0.01879 -0.78936 D2 -2.88171 0.00004 -0.02185 0.00384 -0.01806 -2.89977 D3 1.45053 0.00014 -0.02460 0.00492 -0.01972 1.43081 D4 1.38162 -0.00003 -0.02456 0.00521 -0.01935 1.36228 D5 -0.72952 0.00002 -0.02104 0.00246 -0.01861 -0.74813 D6 -2.68046 0.00012 -0.02380 0.00353 -0.02027 -2.70073 D7 -2.90743 -0.00004 -0.02573 0.00488 -0.02082 -2.92825 D8 1.26462 0.00001 -0.02222 0.00213 -0.02009 1.24453 D9 -0.68632 0.00012 -0.02497 0.00321 -0.02175 -0.70808 D10 0.56202 0.00005 0.02256 -0.00849 0.01404 0.57606 D11 -2.64196 0.00008 0.01917 -0.00577 0.01341 -2.62855 D12 -1.56640 -0.00012 0.02040 -0.00590 0.01448 -1.55193 D13 1.51281 -0.00010 0.01700 -0.00318 0.01384 1.52665 D14 2.65640 0.00002 0.01902 -0.00504 0.01388 2.67028 D15 -0.54758 0.00004 0.01562 -0.00232 0.01325 -0.53433 D16 -1.75985 -0.00014 -0.07173 0.00050 -0.07109 -1.83093 D17 1.36267 0.00001 -0.06485 -0.00151 -0.06620 1.29646 D18 0.41558 -0.00019 -0.07145 -0.00149 -0.07309 0.34249 D19 -2.74509 -0.00005 -0.06457 -0.00350 -0.06821 -2.81330 D20 2.52495 -0.00020 -0.06818 -0.00178 -0.06998 2.45497 D21 -0.63572 -0.00005 -0.06130 -0.00380 -0.06510 -0.70082 D22 0.52108 0.00002 0.01193 0.00008 0.01191 0.53298 D23 -2.65943 -0.00001 0.00829 0.00041 0.00865 -2.65078 D24 2.59474 -0.00002 0.00207 0.00737 0.00931 2.60404 D25 -0.58577 -0.00005 -0.00157 0.00770 0.00605 -0.57972 D26 -1.66330 -0.00001 0.00928 0.00346 0.01268 -1.65062 D27 1.43937 -0.00003 0.00563 0.00379 0.00942 1.44880 D28 1.70519 -0.00015 -0.01583 -0.00539 -0.02108 1.68411 D29 -1.41492 -0.00010 -0.02761 0.00109 -0.02638 -1.44130 D30 -2.37210 -0.00012 -0.01763 -0.00707 -0.02483 -2.39693 D31 0.79097 -0.00007 -0.02942 -0.00059 -0.03012 0.76085 D32 -0.27963 -0.00010 -0.01111 -0.01013 -0.02127 -0.30090 D33 2.88343 -0.00005 -0.02289 -0.00365 -0.02656 2.85687 D34 3.06159 0.00001 -0.00279 -0.00112 -0.00385 3.05774 D35 -0.03828 0.00007 0.00181 -0.00286 -0.00109 -0.03937 D36 -0.03918 0.00004 0.00100 -0.00143 -0.00043 -0.03962 D37 -3.13905 0.00010 0.00560 -0.00317 0.00233 -3.13672 D38 -0.39051 0.00018 -0.01769 0.00648 -0.01121 -0.40172 D39 2.74394 0.00020 -0.01673 0.00479 -0.01194 2.73200 D40 2.70972 0.00016 -0.02166 0.00690 -0.01476 2.69495 D41 -0.43902 0.00018 -0.02070 0.00521 -0.01549 -0.45451 D42 -0.21721 -0.00010 -0.00407 -0.00033 -0.00433 -0.22154 D43 2.95658 -0.00013 -0.00449 0.00005 -0.00437 2.95221 D44 2.96510 -0.00004 0.00056 -0.00213 -0.00154 2.96355 D45 -0.14430 -0.00007 0.00014 -0.00175 -0.00159 -0.14588 D46 -0.07456 -0.00001 -0.00805 0.00565 -0.00233 -0.07688 D47 3.13244 -0.00007 -0.00451 0.00269 -0.00182 3.13062 D48 3.03398 0.00002 -0.00753 0.00523 -0.00222 3.03176 D49 -0.04221 -0.00004 -0.00400 0.00226 -0.00172 -0.04392 D50 2.75728 0.00009 -0.01495 0.00387 -0.01110 2.74619 D51 -0.37811 0.00007 -0.01245 0.00094 -0.01151 -0.38963 D52 -0.45104 0.00014 -0.01895 0.00706 -0.01187 -0.46291 D53 2.69675 0.00012 -0.01644 0.00414 -0.01229 2.68446 D54 3.12473 0.00003 -0.00014 -0.00069 -0.00083 3.12389 D55 -0.04731 0.00004 -0.00053 -0.00010 -0.00063 -0.04794 D56 -0.02283 0.00005 -0.00255 0.00213 -0.00043 -0.02326 D57 3.08832 0.00006 -0.00294 0.00271 -0.00023 3.08809 D58 -3.12406 -0.00003 0.00007 0.00080 0.00087 -3.12319 D59 0.00349 -0.00010 0.00222 -0.00043 0.00179 0.00528 D60 0.02350 -0.00005 0.00248 -0.00200 0.00047 0.02398 D61 -3.13213 -0.00012 0.00463 -0.00323 0.00139 -3.13074 D62 0.00847 -0.00002 0.00063 -0.00059 0.00005 0.00851 D63 3.13554 0.00000 -0.00052 0.00011 -0.00042 3.13513 D64 -3.10270 -0.00003 0.00103 -0.00115 -0.00012 -3.10282 D65 0.02438 -0.00001 -0.00013 -0.00045 -0.00058 0.02380 D66 0.00601 -0.00002 0.00150 -0.00118 0.00032 0.00633 D67 3.13657 0.00000 0.00071 -0.00031 0.00040 3.13696 D68 -3.12099 -0.00004 0.00267 -0.00188 0.00079 -3.12020 D69 0.00957 -0.00001 0.00188 -0.00101 0.00086 0.01043 D70 -0.00533 0.00002 -0.00158 0.00130 -0.00028 -0.00561 D71 3.13755 0.00003 -0.00005 0.00044 0.00038 3.13794 D72 -3.13589 -0.00000 -0.00080 0.00044 -0.00036 -3.13625 D73 0.00699 0.00000 0.00074 -0.00043 0.00031 0.00730 D74 -0.00984 0.00001 -0.00048 0.00035 -0.00013 -0.00997 D75 -3.13759 0.00009 -0.00256 0.00154 -0.00102 -3.13861 D76 3.13047 0.00001 -0.00200 0.00121 -0.00079 3.12968 D77 0.00273 0.00008 -0.00408 0.00240 -0.00169 0.00104 D78 -3.12221 -0.00000 0.00187 -0.00100 0.00087 -3.12134 D79 0.00495 -0.00001 0.00278 0.00008 0.00285 0.00780 D80 0.02629 -0.00003 0.00092 0.00064 0.00156 0.02785 D81 -3.12974 -0.00003 0.00183 0.00172 0.00355 -3.12619 D82 3.12351 0.00001 -0.00141 0.00060 -0.00081 3.12270 D83 -0.05147 0.00002 -0.00056 0.00021 -0.00036 -0.05183 D84 -0.02497 0.00003 -0.00047 -0.00104 -0.00151 -0.02649 D85 3.08323 0.00004 0.00037 -0.00143 -0.00106 3.08218 D86 -0.01143 0.00001 -0.00076 0.00014 -0.00063 -0.01206 D87 3.13152 0.00001 -0.00100 0.00063 -0.00037 3.13116 D88 -3.13881 0.00002 -0.00163 -0.00093 -0.00256 -3.14138 D89 0.00415 0.00001 -0.00187 -0.00043 -0.00230 0.00184 D90 -0.00565 0.00001 0.00008 -0.00050 -0.00042 -0.00608 D91 -3.13450 -0.00001 0.00035 0.00004 0.00039 -3.13411 D92 3.13456 0.00001 0.00032 -0.00101 -0.00069 3.13388 D93 0.00572 -0.00000 0.00059 -0.00046 0.00013 0.00585 D94 0.00699 -0.00001 0.00036 0.00011 0.00048 0.00747 D95 -3.11857 -0.00002 0.00041 0.00053 0.00094 -3.11763 D96 3.13584 0.00001 0.00009 -0.00043 -0.00034 3.13550 D97 0.01028 -0.00001 0.00014 -0.00002 0.00012 0.01040 D98 0.00874 -0.00001 -0.00013 0.00065 0.00052 0.00926 D99 -3.09953 -0.00003 -0.00095 0.00105 0.00010 -3.09943 D100 3.13439 0.00000 -0.00017 0.00024 0.00007 3.13446 D101 0.02612 -0.00002 -0.00099 0.00064 -0.00036 0.02576 D102 3.11903 -0.00006 0.00818 -0.00521 0.00299 3.12202 D103 -0.00100 -0.00001 -0.00353 0.00125 -0.00230 -0.00330 D104 1.05414 0.00001 -0.00063 0.00050 -0.00013 1.05401 D105 -3.14135 -0.00000 0.00031 -0.00017 0.00014 -3.14122 D106 -1.05259 -0.00003 0.00163 -0.00097 0.00067 -1.05192 D107 -3.08385 -0.00019 -0.00491 0.00359 -0.00129 -3.08514 D108 0.03932 -0.00005 0.00186 0.00162 0.00345 0.04278 D109 -3.14058 -0.00002 0.00105 -0.00037 0.00068 -3.13991 D110 -1.05117 -0.00003 0.00158 -0.00058 0.00099 -1.05018 D111 1.05425 0.00002 -0.00060 0.00093 0.00033 1.05458 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.291848 0.001800 NO RMS Displacement 0.043216 0.001200 NO Predicted change in Energy=-4.762159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086808 0.080316 -0.128106 2 6 0 0.036886 0.058663 1.431145 3 6 0 1.432064 0.030108 2.042695 4 6 0 2.428561 0.637850 1.352086 5 1 0 3.420549 0.708444 1.789244 6 6 0 2.226828 1.256990 0.059773 7 6 0 1.103827 1.066379 -0.674106 8 6 0 0.870168 1.695092 -1.983640 9 6 0 1.484623 2.918016 -2.325429 10 6 0 1.282211 3.504835 -3.571020 11 6 0 0.450610 2.893966 -4.513186 12 6 0 -0.181109 1.692472 -4.188794 13 6 0 0.020495 1.104796 -2.941376 14 1 0 -0.482209 0.168348 -2.718367 15 1 0 -0.833645 1.207263 -4.910259 16 1 0 0.289198 3.354419 -5.484202 17 1 0 1.765078 4.451047 -3.802406 18 1 0 2.105037 3.424622 -1.592220 19 1 0 3.032754 1.871370 -0.331600 20 6 0 1.621991 -0.598616 3.361098 21 6 0 0.550598 -0.736464 4.268091 22 6 0 0.739948 -1.310549 5.524411 23 6 0 1.998542 -1.776350 5.906781 24 6 0 3.067692 -1.668109 5.013402 25 6 0 2.881751 -1.094001 3.759462 26 1 0 3.714596 -1.054350 3.064114 27 1 0 4.048814 -2.046918 5.288982 28 1 0 2.143126 -2.229936 6.883738 29 1 0 -0.103034 -1.394380 6.205691 30 1 0 -0.440396 -0.383096 3.999428 31 1 0 -0.523382 -0.835692 1.714261 32 6 0 -0.837092 1.215336 1.941263 33 8 0 -2.007343 1.084606 2.235906 34 8 0 -0.178284 2.385260 2.007654 35 6 0 -0.956138 3.507726 2.455172 36 1 0 -1.338990 3.329705 3.463970 37 1 0 -0.273502 4.358036 2.447526 38 1 0 -1.799275 3.683497 1.781299 39 6 0 0.384508 -1.347002 -0.625841 40 8 0 1.434174 -1.755347 -1.062890 41 8 0 -0.721807 -2.116222 -0.487458 42 6 0 -0.561840 -3.498065 -0.848537 43 1 0 -1.535161 -3.960058 -0.679616 44 1 0 -0.268485 -3.587886 -1.898241 45 1 0 0.202479 -3.971269 -0.225514 46 1 0 -0.923868 0.321578 -0.472303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560201 0.000000 3 C 2.554332 1.523591 0.000000 4 C 2.825884 2.462076 1.356207 0.000000 5 H 3.896742 3.464047 2.116235 1.086338 0.000000 6 C 2.449397 2.848244 2.463507 1.447102 2.171852 7 C 1.518145 2.566308 2.926193 2.458457 3.400501 8 C 2.581503 3.877243 4.393093 3.830589 4.659674 9 C 3.851578 4.937984 5.236724 4.428802 5.055744 10 C 5.000998 6.200693 6.603785 5.811256 6.412856 11 C 5.222825 6.598877 7.221115 6.588153 7.301895 12 C 4.377215 5.856669 6.648100 6.214818 7.048205 13 C 2.994736 4.495954 5.290410 4.944758 5.839197 14 H 2.653485 4.183293 5.133348 5.026092 5.986800 15 H 4.998623 6.503116 7.406936 7.084009 7.951750 16 H 6.280802 7.664704 8.307307 7.661035 8.349225 17 H 5.951501 7.047677 7.336267 6.445888 6.929229 18 H 4.171482 4.974702 5.018787 4.066904 4.532383 19 H 3.453677 3.920255 3.404370 2.172883 2.449645 20 C 3.871986 2.582497 1.472940 2.493097 2.722855 21 C 4.495418 2.990717 2.513365 3.730760 4.058209 22 C 5.857649 4.373084 3.794566 4.904689 5.021297 23 C 6.597106 5.219836 4.302947 5.172865 5.015019 24 C 6.194979 5.000009 3.792667 4.373919 4.020908 25 C 4.929899 3.852654 2.512469 3.000024 2.724127 26 H 4.963726 4.175037 2.725674 2.729188 2.195267 27 H 7.040416 5.950793 4.658304 5.033125 4.498322 28 H 7.663659 6.277316 5.389722 6.237375 6.018285 29 H 6.505979 4.992715 4.660067 5.839213 6.028475 30 H 4.186793 2.649345 2.739643 4.035054 4.580749 31 H 2.146094 1.092669 2.163619 3.319106 4.236103 32 C 2.534591 1.536865 2.562055 3.368251 4.290403 33 O 3.314004 2.424680 3.602612 4.545105 5.459214 34 O 3.153492 2.406598 2.853277 3.206065 3.976306 35 C 4.416809 3.732394 4.238806 4.572656 5.237827 36 H 5.049201 4.089636 4.537190 5.089261 5.685852 37 H 5.006255 4.428767 4.669454 4.726618 5.234393 38 H 4.492889 4.078421 4.884376 5.228269 6.008125 39 C 1.540650 2.515537 3.180391 3.468427 4.390335 40 O 2.461478 3.385743 3.582250 3.542359 4.260355 41 O 2.368073 2.997796 3.955700 4.570957 5.506471 42 C 3.707368 4.266818 4.978241 5.557970 6.364906 43 H 4.388573 4.803828 5.668935 6.401536 7.242184 44 H 4.088436 4.947260 5.613619 5.974573 6.757585 45 H 4.054406 4.360309 4.761058 5.356140 6.026188 46 H 1.094598 2.148322 3.458408 3.829779 4.913066 6 7 8 9 10 6 C 0.000000 7 C 1.355006 0.000000 8 C 2.491585 1.471310 0.000000 9 C 2.999844 2.510066 1.410645 0.000000 10 C 4.373530 3.790778 2.442279 1.391699 0.000000 11 C 5.171711 4.301779 2.830536 2.419926 1.397283 12 C 4.902869 3.794218 2.442928 2.783658 2.409899 13 C 3.727997 2.513085 1.409841 2.410566 2.783626 14 H 4.030147 2.738791 2.167878 3.403454 3.869411 15 H 5.836967 4.660326 3.421411 3.870709 3.398418 16 H 6.236126 5.388484 3.917247 3.405486 2.160779 17 H 5.033055 4.656124 3.421121 2.147162 1.087206 18 H 2.728103 2.721519 2.160876 1.085891 2.144557 19 H 1.086348 2.118037 2.727102 2.732678 4.028207 20 C 3.835081 4.395859 5.864516 6.687462 8.062755 21 C 4.949095 5.289765 6.715558 7.596192 8.942905 22 C 6.218146 6.648595 8.088366 8.947362 10.305768 23 C 6.590961 7.224244 8.693841 9.490546 10.873489 24 C 5.813922 6.609231 8.068384 8.797561 10.180353 25 C 4.432130 5.242593 6.693931 7.421195 8.800215 26 H 4.072077 5.028707 6.413269 7.056886 8.409974 27 H 6.448261 7.343295 8.774819 9.444834 10.815530 28 H 7.663691 8.310646 9.780422 10.570893 11.955365 29 H 7.087336 7.405637 8.806651 9.690068 11.022944 30 H 5.032380 5.131035 6.467885 7.389645 8.683033 31 H 3.831488 3.459766 4.692687 5.868688 7.073510 32 C 3.595740 3.260293 4.306944 5.147246 6.333918 33 O 4.763767 4.260033 5.143669 6.030008 7.099230 34 O 3.294206 3.251936 4.184018 4.671691 5.874359 35 C 4.575481 4.471690 5.130700 5.399928 6.428468 36 H 5.347874 5.311653 6.101539 6.454410 7.509490 37 H 4.644297 4.740951 5.294760 5.286375 6.274638 38 H 5.006106 4.615877 5.025380 5.313677 6.178576 39 C 3.262666 2.518762 3.366574 4.721147 5.746328 40 O 3.311019 2.867477 3.615440 4.841164 5.829522 41 O 4.513587 3.673789 4.393069 5.795690 6.717197 42 C 5.586792 4.861999 5.505269 6.894586 7.736476 43 H 6.474322 5.677091 6.282261 7.689974 8.486604 44 H 5.790788 5.004391 5.404967 6.751491 7.450473 45 H 5.613740 5.137272 5.970298 7.315448 8.261378 46 H 3.329412 2.169563 2.718317 3.997048 4.960037 11 12 13 14 15 11 C 0.000000 12 C 1.395667 0.000000 13 C 2.420065 1.393578 0.000000 14 H 3.394189 2.139105 1.085992 0.000000 15 H 2.156837 1.087080 2.148617 2.450967 0.000000 16 H 1.086712 2.159012 3.405726 4.289050 2.490073 17 H 2.158132 3.398040 3.870703 4.956506 4.301492 18 H 3.398642 3.868980 3.398107 4.308755 4.955998 19 H 5.019844 5.023830 4.058605 4.577325 6.029444 20 C 8.693366 8.093276 6.722170 6.478872 8.815140 21 C 9.502676 8.829158 7.459736 7.120111 9.483476 22 C 10.886460 10.208469 8.832953 8.463108 10.848867 23 C 11.523179 10.895148 9.513336 9.183091 11.572882 24 C 10.881981 10.321271 8.958398 8.703713 11.043878 25 C 9.500054 8.962160 7.610698 7.407565 9.708967 26 H 9.146490 8.679068 7.373887 7.248810 9.454735 27 H 11.551706 11.031932 9.690173 9.463362 11.766589 28 H 12.609871 11.974486 10.590508 10.239364 12.640169 29 H 11.558147 10.843435 9.483142 9.067784 11.439698 30 H 9.165021 8.451165 7.113438 6.740520 9.059051 31 H 7.323940 6.430771 5.073090 4.545105 6.939322 32 C 6.792340 6.183492 4.958612 4.788975 6.851528 33 O 7.407128 6.706817 5.560286 5.264065 7.242947 34 O 6.570817 6.235056 5.115857 5.228991 7.048027 35 C 7.135380 6.930952 5.987538 6.175886 7.717299 36 H 8.187035 7.911132 6.915697 6.996395 8.653776 37 H 7.149779 7.152238 6.301608 6.654584 8.023598 38 H 6.730964 6.498050 5.680222 5.859858 7.200078 39 C 5.753402 4.717305 3.391979 2.725097 5.134628 40 O 5.872653 4.926243 3.702379 3.180209 5.359319 41 O 6.533225 5.338389 4.116756 3.202128 5.533464 42 C 7.437256 6.184170 5.089737 4.116454 6.221863 43 H 8.100444 6.789616 5.760934 4.723235 6.715033 44 H 7.026339 5.756427 4.815901 3.850659 5.690792 45 H 8.097972 6.923344 5.759814 4.880527 7.059574 46 H 4.983483 4.030304 2.757095 2.294199 4.526371 16 17 18 19 20 16 H 0.000000 17 H 2.491837 0.000000 18 H 4.295314 2.460497 0.000000 19 H 6.022943 4.506466 2.205089 0.000000 20 C 9.779680 8.765578 6.399620 4.661234 0.000000 21 C 10.578793 9.670479 7.353514 5.841152 1.410504 22 C 11.964725 11.010740 8.656313 7.048009 2.442288 23 C 12.609565 11.537041 9.126690 7.300196 2.830080 24 C 11.964343 10.810150 8.396240 6.410786 2.442125 25 C 10.580883 9.443324 7.047109 5.054999 1.411062 26 H 10.210009 9.014384 6.658327 4.533830 2.162149 27 H 12.624208 11.405803 9.003719 6.926493 3.421080 28 H 13.696277 12.608415 10.189080 8.347051 3.916859 29 H 12.623729 11.739714 9.428986 7.952010 3.420623 30 H 10.219616 9.439368 7.228034 5.991927 2.169643 31 H 8.368702 7.976232 5.999306 4.915266 2.714940 32 C 7.809080 7.087373 5.101232 4.535637 3.369487 33 O 8.368166 7.875615 6.086205 5.710838 4.155882 34 O 7.568732 6.465364 4.387814 4.005866 3.738491 35 C 8.037911 6.888553 5.075340 5.133715 4.932494 36 H 9.095129 7.980781 6.118446 5.970363 4.920334 37 H 8.014747 6.574656 4.779984 4.983812 5.384785 38 H 7.566869 6.668696 5.166362 5.576438 5.704149 39 C 6.761369 6.753808 5.163576 4.178242 4.241123 40 O 6.853369 6.792185 5.249984 4.030300 4.576568 41 O 7.477799 7.765469 6.317634 5.479225 4.754776 42 C 8.316862 8.793650 7.455797 6.482219 5.558502 43 H 8.939457 9.559816 8.283561 7.415694 6.131416 44 H 7.833627 8.507977 7.409624 6.569324 6.338002 45 H 9.018149 9.282849 7.758017 6.492930 5.123826 46 H 5.982372 5.947482 4.478545 4.251648 4.692879 21 22 23 24 25 21 C 0.000000 22 C 1.394190 0.000000 23 C 2.421407 1.395434 0.000000 24 C 2.785536 2.409849 1.397471 0.000000 25 C 2.412635 2.783749 2.420049 1.391596 0.000000 26 H 3.400220 3.868751 3.398070 2.143574 1.085685 27 H 3.872598 3.397979 2.158355 1.087217 2.146979 28 H 3.407082 2.159155 1.086779 2.160701 3.405439 29 H 2.148111 1.087101 2.156819 3.398527 3.870814 30 H 1.085872 2.139849 3.395228 3.871186 3.405823 31 H 2.772243 4.042121 4.982185 4.947026 3.980515 32 C 3.339063 4.658981 5.719821 5.744531 4.740114 33 O 3.740206 4.909037 6.140644 6.406864 5.565141 34 O 3.922500 5.183603 6.104160 6.000057 4.953575 35 C 4.854903 5.959255 6.968875 7.037402 6.132411 36 H 4.555313 5.486288 6.571015 6.840886 6.121367 37 H 5.472433 6.528948 7.399955 7.352668 6.434400 38 H 5.589463 6.737881 7.826427 7.922976 6.974928 39 C 4.934664 6.160622 6.742744 6.253291 5.052832 40 O 5.498927 6.638700 6.992516 6.292640 5.078183 41 O 5.112534 6.239264 6.957162 6.694817 5.662764 42 C 5.919784 6.862532 7.426586 7.133342 6.234701 43 H 6.262728 7.119408 7.786929 7.671359 6.886857 44 H 6.842891 7.829365 8.327031 7.911159 6.939240 45 H 5.547760 6.358455 6.756372 6.400019 5.597964 46 H 5.075908 6.433716 7.323558 7.069962 5.864677 26 27 28 29 30 26 H 0.000000 27 H 2.459051 0.000000 28 H 4.294304 2.491664 0.000000 29 H 4.955746 4.301627 2.490609 0.000000 30 H 4.311537 4.958251 4.290064 2.450328 0.000000 31 H 4.453130 5.928800 5.981444 4.545522 2.331034 32 C 5.208660 6.761775 6.721582 5.053198 2.635981 33 O 6.164548 7.470258 7.057969 5.052817 2.778396 34 O 5.301088 6.948357 7.103884 5.649324 3.420477 35 C 6.557371 7.995880 7.882792 6.230957 4.217726 36 H 6.702130 7.827334 7.397942 5.600143 3.857340 37 H 6.751224 8.232844 8.301894 6.873366 4.991451 38 H 7.382112 8.907392 8.749063 6.945309 4.827404 39 C 4.979046 6.993007 7.763123 6.849071 4.796112 40 O 4.766958 6.875147 7.992293 7.438117 5.569933 41 O 5.781255 7.492055 7.909191 6.760339 4.818202 42 C 6.290349 7.812368 8.289335 7.375509 5.763727 43 H 7.072383 8.394346 8.586468 7.486064 5.990545 44 H 6.848993 8.524660 9.207771 8.397176 6.714368 45 H 5.627169 6.993360 7.572306 6.934991 5.580181 46 H 5.992893 7.970555 8.368274 6.943622 4.552657 31 32 33 34 35 31 H 0.000000 32 C 2.087262 0.000000 33 O 2.482297 1.213834 0.000000 34 O 3.252646 1.344305 2.255939 0.000000 35 C 4.427360 2.352302 2.650401 1.437102 0.000000 36 H 4.590994 2.653505 2.644864 2.088078 1.093590 37 H 5.251184 3.232723 3.710301 2.023462 1.090448 38 H 4.696325 2.653903 2.646544 2.089083 1.093563 39 C 2.561596 3.827258 4.452332 4.602370 5.904097 40 O 3.519994 4.796723 5.549002 5.401193 6.766853 41 O 2.554740 4.124471 4.394839 5.175359 6.351597 42 C 3.695624 5.484059 5.710003 6.551218 7.755713 43 H 4.063989 5.843031 5.845670 7.023218 8.119727 44 H 4.548594 6.175439 6.476648 7.137410 8.353010 45 H 3.757851 5.716337 6.041836 6.748147 8.028938 46 H 2.506137 2.575196 3.015050 3.311324 4.326973 36 37 38 39 40 36 H 0.000000 37 H 1.796076 0.000000 38 H 1.780003 1.796342 0.000000 39 C 6.447370 6.513526 5.989086 0.000000 40 O 7.351235 7.253457 6.937264 1.208121 0.000000 41 O 6.756686 7.122578 6.320201 1.354541 2.260444 42 C 8.112960 8.524406 7.747394 2.360559 2.658399 43 H 8.387397 8.975605 8.034289 3.242850 3.718144 44 H 8.817728 9.056676 8.291884 2.658375 2.637244 45 H 8.324220 8.760652 8.162706 2.660859 2.669940 46 H 4.971458 5.024079 4.140961 2.125931 3.197307 41 42 43 44 45 41 O 0.000000 42 C 1.437170 0.000000 43 H 2.024401 1.090561 0.000000 44 H 2.088445 1.093619 1.796671 0.000000 45 H 2.089048 1.093738 1.796031 1.779552 0.000000 46 H 2.446207 3.855164 4.330019 4.212687 4.445009 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.731659 0.519473 0.515761 2 6 0 -0.710786 -0.043941 0.705865 3 6 0 -1.444519 -0.183468 -0.622103 4 6 0 -0.697336 -0.445034 -1.723283 5 1 0 -1.187916 -0.629359 -2.674853 6 6 0 0.745841 -0.546094 -1.689667 7 6 0 1.481430 -0.145739 -0.624459 8 6 0 2.947642 -0.250669 -0.561486 9 6 0 3.641211 -1.229427 -1.303721 10 6 0 5.029480 -1.317978 -1.262579 11 6 0 5.770525 -0.437512 -0.470095 12 6 0 5.102831 0.527102 0.285940 13 6 0 3.712652 0.615730 0.245834 14 1 0 3.220969 1.378212 0.842699 15 1 0 5.665692 1.216781 0.909857 16 1 0 6.854273 -0.509475 -0.434679 17 1 0 5.534728 -2.087267 -1.841315 18 1 0 3.078982 -1.944744 -1.896494 19 1 0 1.240708 -0.933830 -2.575624 20 6 0 -2.913961 -0.083776 -0.640880 21 6 0 -3.680496 -0.341725 0.514718 22 6 0 -5.072530 -0.269557 0.486434 23 6 0 -5.739128 0.075547 -0.689911 24 6 0 -4.995750 0.355761 -1.839605 25 6 0 -3.606293 0.282837 -1.814493 26 1 0 -3.044099 0.542303 -2.706305 27 1 0 -5.500360 0.647718 -2.757303 28 1 0 -6.823938 0.138182 -0.708668 29 1 0 -5.636751 -0.483281 1.390737 30 1 0 -3.190467 -0.613119 1.444951 31 1 0 -1.236042 0.654562 1.361704 32 6 0 -0.659308 -1.345002 1.522287 33 8 0 -0.846420 -1.385663 2.720923 34 8 0 -0.367188 -2.424829 0.776770 35 6 0 -0.281327 -3.666578 1.495067 36 1 0 -1.234785 -3.894652 1.979670 37 1 0 -0.040525 -4.421512 0.745956 38 1 0 0.501171 -3.615740 2.257294 39 6 0 0.635112 2.041162 0.294982 40 8 0 0.770122 2.629198 -0.751700 41 8 0 0.351350 2.653378 1.469482 42 6 0 0.160868 4.075856 1.393778 43 1 0 -0.053743 4.397842 2.413381 44 1 0 1.064227 4.563454 1.016692 45 1 0 -0.674589 4.316150 0.730050 46 1 0 1.252654 0.379268 1.468154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3337229 0.1331015 0.1198145 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2276.2067089807 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.41D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999970 -0.006214 0.001308 -0.004383 Ang= -0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27468351 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021446 -0.000537293 -0.000321315 2 6 0.000111234 -0.000036001 0.000859216 3 6 -0.000071998 0.001060874 -0.001861257 4 6 0.000240555 -0.001223732 0.001599648 5 1 0.000181203 -0.000035144 -0.000255148 6 6 -0.000718822 0.000812759 -0.001429032 7 6 0.000725280 -0.000782906 0.001421027 8 6 -0.000382581 0.000941270 -0.002181377 9 6 -0.000122737 -0.000682256 0.000110462 10 6 0.000021420 0.000018500 0.000223455 11 6 -0.000178453 -0.000293137 -0.000067067 12 6 0.000218766 0.000389648 -0.000200149 13 6 0.000088559 0.000305751 0.001035632 14 1 0.000330446 -0.000065414 -0.000244224 15 1 0.000057550 0.000089676 0.000158088 16 1 0.000026233 -0.000020586 0.000144045 17 1 -0.000048645 -0.000163249 -0.000003773 18 1 0.000055641 0.000030080 -0.000093904 19 1 0.000026762 0.000020806 0.000257215 20 6 0.000181263 -0.001051106 0.002049194 21 6 0.000519667 -0.000030550 -0.000838377 22 6 0.000226165 -0.000130277 0.000177208 23 6 -0.000264538 0.000042091 0.000005849 24 6 -0.000001079 0.000007898 -0.000182635 25 6 -0.000648090 0.000567771 -0.000128040 26 1 0.000089295 0.000091031 -0.000012663 27 1 -0.000160765 0.000075398 -0.000034880 28 1 -0.000013311 0.000083223 -0.000134859 29 1 0.000123160 0.000006037 -0.000120122 30 1 0.000008964 0.000089034 0.000111195 31 1 0.000336253 0.000398773 -0.000054874 32 6 0.000037433 0.000055537 0.000713820 33 8 -0.000081050 0.000230064 -0.000413578 34 8 -0.000025259 -0.000316958 -0.000069519 35 6 -0.000666739 0.000427250 0.000278435 36 1 0.000135351 0.000027204 -0.000241275 37 1 -0.000045397 -0.000270338 -0.000049056 38 1 0.000232305 -0.000038809 0.000103453 39 6 -0.000917913 -0.000338841 0.000215515 40 8 -0.000172463 0.000362645 -0.000157483 41 8 0.000235771 0.000095467 0.000216296 42 6 0.000364621 -0.000565252 -0.000495647 43 1 0.000153355 0.000162813 -0.000003170 44 1 -0.000141267 -0.000014905 0.000257761 45 1 -0.000224160 0.000138920 -0.000109166 46 1 0.000136571 0.000066235 -0.000234926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181377 RMS 0.000512784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220851 RMS 0.000259339 Search for a local minimum. Step number 12 out of a maximum of 249 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 8 10 11 12 DE= -7.98D-06 DEPred=-4.76D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.6971D+00 5.9446D-01 Trust test= 1.68D+00 RLast= 1.98D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00035 0.00367 0.00699 0.01195 0.01297 Eigenvalues --- 0.01525 0.01526 0.01731 0.01853 0.02179 Eigenvalues --- 0.02236 0.02576 0.02638 0.02696 0.02702 Eigenvalues --- 0.02746 0.02758 0.02774 0.02782 0.02792 Eigenvalues --- 0.02793 0.02813 0.02832 0.02832 0.02860 Eigenvalues --- 0.02869 0.02873 0.02875 0.02879 0.02888 Eigenvalues --- 0.02888 0.02902 0.02904 0.04182 0.04742 Eigenvalues --- 0.04879 0.05021 0.05201 0.06039 0.06306 Eigenvalues --- 0.06462 0.10308 0.10381 0.10743 0.10748 Eigenvalues --- 0.12703 0.15551 0.15758 0.15943 0.15979 Eigenvalues --- 0.15991 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16022 0.16033 0.16116 0.16334 0.16498 Eigenvalues --- 0.17846 0.21829 0.21988 0.22000 0.22014 Eigenvalues --- 0.22102 0.22685 0.23130 0.23486 0.24572 Eigenvalues --- 0.24898 0.24949 0.24983 0.24991 0.25036 Eigenvalues --- 0.25179 0.25563 0.26515 0.27500 0.28883 Eigenvalues --- 0.29138 0.29208 0.29706 0.31870 0.31939 Eigenvalues --- 0.31950 0.31965 0.32054 0.32074 0.32122 Eigenvalues --- 0.32400 0.32748 0.33186 0.33188 0.33197 Eigenvalues --- 0.33202 0.33254 0.33273 0.33673 0.33679 Eigenvalues --- 0.33690 0.33733 0.34278 0.35030 0.40165 Eigenvalues --- 0.43608 0.45411 0.49097 0.50061 0.50077 Eigenvalues --- 0.50196 0.51666 0.52102 0.52617 0.52906 Eigenvalues --- 0.53274 0.54695 0.55092 0.55305 0.56106 Eigenvalues --- 0.56355 0.56561 0.57262 0.57368 0.58885 Eigenvalues --- 0.99533 1.00170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.33770112D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -0.91118 3.00000 -0.61829 -0.47053 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04863308 RMS(Int)= 0.00142823 Iteration 2 RMS(Cart)= 0.00185149 RMS(Int)= 0.00003773 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00003768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94835 0.00067 0.00147 -0.00230 -0.00092 2.94743 R2 2.86888 0.00042 -0.00060 -0.00026 -0.00089 2.86799 R3 2.91141 0.00004 -0.00088 0.00275 0.00188 2.91328 R4 2.06849 -0.00004 -0.00004 0.00064 0.00060 2.06909 R5 2.87917 -0.00009 0.00011 -0.00124 -0.00115 2.87802 R6 2.06485 -0.00051 -0.00006 -0.00091 -0.00098 2.06387 R7 2.90425 0.00043 -0.00013 0.00110 0.00097 2.90522 R8 2.56286 -0.00057 -0.00070 0.00080 0.00015 2.56301 R9 2.78345 0.00091 0.00126 -0.00105 0.00021 2.78366 R10 2.05288 0.00006 0.00010 0.00001 0.00011 2.05299 R11 2.73463 0.00095 0.00101 -0.00077 0.00032 2.73494 R12 2.56059 -0.00044 -0.00039 0.00053 0.00018 2.56077 R13 2.05290 -0.00006 -0.00022 -0.00000 -0.00022 2.05268 R14 2.78037 0.00122 0.00121 -0.00079 0.00042 2.78080 R15 2.66573 -0.00069 -0.00028 -0.00029 -0.00057 2.66517 R16 2.66421 -0.00092 -0.00103 0.00030 -0.00072 2.66349 R17 2.62993 -0.00029 -0.00018 0.00021 0.00004 2.62997 R18 2.05204 -0.00002 -0.00021 0.00006 -0.00015 2.05188 R19 2.64048 -0.00014 -0.00002 -0.00022 -0.00024 2.64024 R20 2.05452 -0.00016 0.00008 -0.00030 -0.00022 2.05430 R21 2.63743 -0.00046 -0.00038 0.00044 0.00007 2.63750 R22 2.05359 -0.00014 0.00007 -0.00030 -0.00023 2.05336 R23 2.63348 0.00005 0.00015 -0.00045 -0.00030 2.63318 R24 2.05428 -0.00018 0.00007 -0.00035 -0.00028 2.05401 R25 2.05223 -0.00015 0.00049 -0.00063 -0.00014 2.05209 R26 2.66547 -0.00089 -0.00062 0.00020 -0.00043 2.66504 R27 2.66652 -0.00093 -0.00057 -0.00027 -0.00085 2.66567 R28 2.63464 -0.00004 0.00013 -0.00044 -0.00031 2.63433 R29 2.05200 -0.00001 -0.00013 0.00026 0.00013 2.05213 R30 2.63699 -0.00040 -0.00040 0.00050 0.00011 2.63710 R31 2.05432 -0.00017 0.00008 -0.00033 -0.00025 2.05407 R32 2.64084 -0.00009 -0.00006 -0.00008 -0.00014 2.64070 R33 2.05371 -0.00016 0.00007 -0.00033 -0.00026 2.05345 R34 2.62974 -0.00027 -0.00019 0.00025 0.00005 2.62979 R35 2.05454 -0.00018 0.00007 -0.00032 -0.00026 2.05428 R36 2.05165 0.00008 0.00014 -0.00005 0.00009 2.05174 R37 2.29381 -0.00005 -0.00000 0.00005 0.00005 2.29386 R38 2.54037 -0.00033 -0.00029 0.00001 -0.00027 2.54009 R39 2.71573 0.00033 0.00018 -0.00001 0.00017 2.71590 R40 2.06659 -0.00027 0.00010 -0.00051 -0.00041 2.06618 R41 2.06065 -0.00024 -0.00006 -0.00019 -0.00025 2.06040 R42 2.06653 -0.00025 0.00011 -0.00049 -0.00039 2.06615 R43 2.28302 -0.00022 0.00020 -0.00050 -0.00030 2.28272 R44 2.55971 -0.00023 -0.00028 -0.00026 -0.00054 2.55917 R45 2.71586 0.00037 0.00037 -0.00052 -0.00015 2.71571 R46 2.06086 -0.00021 0.00000 -0.00022 -0.00022 2.06064 R47 2.06664 -0.00028 0.00005 -0.00042 -0.00037 2.06627 R48 2.06687 -0.00028 0.00006 -0.00042 -0.00036 2.06651 A1 1.97130 -0.00033 0.00072 -0.00276 -0.00227 1.96902 A2 1.89251 0.00062 0.00090 0.00256 0.00354 1.89605 A3 1.86270 0.00005 0.00013 -0.00080 -0.00058 1.86211 A4 1.93489 -0.00021 0.00005 0.00058 0.00073 1.93562 A5 1.94152 0.00015 -0.00160 0.00262 0.00107 1.94259 A6 1.85566 -0.00025 -0.00022 -0.00222 -0.00248 1.85318 A7 1.95207 -0.00012 0.00105 -0.00378 -0.00294 1.94913 A8 1.86159 0.00002 -0.00005 -0.00223 -0.00219 1.85940 A9 1.91715 -0.00004 -0.00093 0.00045 -0.00044 1.91671 A10 1.92857 0.00001 0.00013 0.00108 0.00123 1.92980 A11 1.98408 0.00029 -0.00002 0.00377 0.00383 1.98791 A12 1.81155 -0.00018 -0.00025 0.00072 0.00041 1.81196 A13 2.04884 0.00050 0.00112 -0.00059 0.00039 2.04923 A14 2.07756 -0.00015 0.00014 -0.00029 -0.00009 2.07747 A15 2.15595 -0.00035 -0.00117 0.00075 -0.00035 2.15560 A16 2.08881 0.00043 0.00058 0.00025 0.00085 2.08966 A17 2.14605 -0.00036 -0.00010 -0.00152 -0.00167 2.14438 A18 2.04751 -0.00007 -0.00041 0.00109 0.00069 2.04820 A19 2.14007 0.00002 -0.00013 -0.00070 -0.00090 2.13918 A20 2.04910 -0.00023 -0.00083 0.00096 0.00016 2.04926 A21 2.09356 0.00022 0.00093 -0.00024 0.00072 2.09428 A22 2.03956 0.00021 0.00145 -0.00246 -0.00117 2.03840 A23 2.08434 0.00032 -0.00311 0.00506 0.00203 2.08636 A24 2.15743 -0.00053 0.00157 -0.00241 -0.00077 2.15666 A25 2.11405 -0.00032 0.00180 -0.00196 -0.00016 2.11389 A26 2.11931 0.00008 -0.00219 0.00188 -0.00031 2.11901 A27 2.04980 0.00025 0.00038 0.00009 0.00047 2.05027 A28 2.11653 -0.00000 -0.00017 -0.00001 -0.00018 2.11635 A29 2.08256 0.00010 0.00067 -0.00078 -0.00011 2.08245 A30 2.08370 -0.00010 -0.00052 0.00080 0.00028 2.08397 A31 2.10101 -0.00005 -0.00009 -0.00002 -0.00011 2.10090 A32 2.08617 0.00005 0.00019 -0.00002 0.00017 2.08634 A33 2.09591 -0.00000 -0.00010 0.00004 -0.00006 2.09585 A34 2.08177 -0.00013 0.00001 -0.00001 -0.00000 2.08177 A35 2.10094 0.00003 -0.00012 0.00015 0.00004 2.10098 A36 2.10043 0.00010 0.00010 -0.00013 -0.00003 2.10039 A37 2.10088 0.00004 -0.00003 0.00002 -0.00001 2.10087 A38 2.09634 0.00001 0.00015 -0.00036 -0.00021 2.09614 A39 2.08596 -0.00005 -0.00013 0.00034 0.00021 2.08618 A40 2.11612 -0.00011 -0.00012 -0.00003 -0.00016 2.11596 A41 2.09499 0.00014 -0.00016 -0.00025 -0.00042 2.09457 A42 2.07200 -0.00003 0.00028 0.00026 0.00054 2.07254 A43 2.11687 -0.00003 0.00081 -0.00138 -0.00058 2.11629 A44 2.11492 -0.00033 -0.00106 0.00094 -0.00012 2.11480 A45 2.05137 0.00036 0.00026 0.00045 0.00071 2.05208 A46 2.11358 -0.00009 -0.00011 -0.00011 -0.00022 2.11336 A47 2.09707 0.00011 0.00070 -0.00095 -0.00026 2.09681 A48 2.07247 -0.00003 -0.00058 0.00107 0.00049 2.07296 A49 2.10234 -0.00007 -0.00004 -0.00015 -0.00019 2.10214 A50 2.08422 0.00002 -0.00003 0.00039 0.00036 2.08457 A51 2.09663 0.00004 0.00007 -0.00023 -0.00016 2.09647 A52 2.08175 -0.00009 0.00000 0.00013 0.00013 2.08188 A53 2.10092 0.00005 0.00007 -0.00026 -0.00019 2.10073 A54 2.10044 0.00004 -0.00007 0.00013 0.00006 2.10050 A55 2.10108 -0.00003 -0.00007 0.00003 -0.00003 2.10104 A56 2.09598 0.00001 -0.00004 -0.00003 -0.00007 2.09592 A57 2.08601 0.00002 0.00011 -0.00001 0.00010 2.08611 A58 2.11591 -0.00008 -0.00003 -0.00036 -0.00039 2.11552 A59 2.08429 0.00005 0.00014 -0.00057 -0.00043 2.08386 A60 2.08252 0.00004 -0.00011 0.00095 0.00084 2.08336 A61 2.15049 -0.00010 0.00039 -0.00254 -0.00217 2.14832 A62 1.97435 0.00048 -0.00065 0.00299 0.00232 1.97667 A63 2.15822 -0.00039 0.00026 -0.00051 -0.00027 2.15795 A64 2.01514 -0.00027 -0.00102 0.00082 -0.00020 2.01494 A65 1.92794 0.00001 -0.00009 0.00008 -0.00001 1.92793 A66 1.84215 -0.00023 -0.00092 0.00066 -0.00027 1.84188 A67 1.92940 -0.00001 -0.00011 -0.00015 -0.00025 1.92915 A68 1.93111 0.00007 0.00030 -0.00017 0.00013 1.93124 A69 1.90148 0.00009 0.00056 -0.00040 0.00015 1.90163 A70 1.93157 0.00006 0.00022 0.00001 0.00024 1.93181 A71 2.21167 -0.00077 -0.00094 0.00141 0.00045 2.21212 A72 1.91270 0.00101 0.00032 -0.00057 -0.00026 1.91245 A73 2.15872 -0.00023 0.00062 -0.00075 -0.00014 2.15858 A74 2.01467 -0.00024 -0.00059 0.00084 0.00025 2.01492 A75 1.84322 -0.00017 -0.00079 0.00057 -0.00022 1.84299 A76 1.92835 0.00011 -0.00033 0.00059 0.00027 1.92861 A77 1.92907 -0.00003 0.00028 -0.00005 0.00023 1.92930 A78 1.93188 -0.00000 0.00020 -0.00043 -0.00024 1.93164 A79 1.93069 0.00002 0.00018 -0.00030 -0.00012 1.93057 A80 1.90050 0.00007 0.00043 -0.00036 0.00008 1.90058 D1 -0.78936 0.00004 0.00495 -0.01618 -0.01124 -0.80061 D2 -2.89977 0.00008 0.00424 -0.01384 -0.00961 -2.90938 D3 1.43081 0.00029 0.00499 -0.01374 -0.00877 1.42204 D4 1.36228 -0.00001 0.00617 -0.01545 -0.00928 1.35299 D5 -0.74813 0.00004 0.00546 -0.01310 -0.00765 -0.75578 D6 -2.70073 0.00025 0.00620 -0.01301 -0.00682 -2.70755 D7 -2.92825 0.00003 0.00641 -0.01718 -0.01076 -2.93901 D8 1.24453 0.00007 0.00571 -0.01484 -0.00913 1.23540 D9 -0.70808 0.00028 0.00645 -0.01474 -0.00829 -0.71636 D10 0.57606 0.00010 -0.00323 0.01262 0.00936 0.58541 D11 -2.62855 0.00012 -0.00479 0.01571 0.01093 -2.61762 D12 -1.55193 -0.00032 -0.00495 0.01083 0.00585 -1.54608 D13 1.52665 -0.00030 -0.00651 0.01391 0.00742 1.53407 D14 2.67028 0.00003 -0.00369 0.01155 0.00779 2.67807 D15 -0.53433 0.00005 -0.00525 0.01464 0.00936 -0.52496 D16 -1.83093 -0.00010 0.01137 -0.11311 -0.10165 -1.93259 D17 1.29646 0.00013 0.00918 -0.10590 -0.09662 1.19984 D18 0.34249 -0.00023 0.01293 -0.11442 -0.10158 0.24091 D19 -2.81330 -0.00000 0.01075 -0.10722 -0.09655 -2.90985 D20 2.45497 -0.00032 0.01090 -0.11229 -0.10141 2.35357 D21 -0.70082 -0.00010 0.00871 -0.10509 -0.09638 -0.79719 D22 0.53298 0.00000 -0.00359 0.00842 0.00476 0.53775 D23 -2.65078 -0.00001 -0.00157 0.00491 0.00331 -2.64747 D24 2.60404 -0.00004 -0.00288 0.00389 0.00093 2.60497 D25 -0.57972 -0.00005 -0.00086 0.00038 -0.00053 -0.58025 D26 -1.65062 -0.00007 -0.00316 0.00791 0.00471 -1.64591 D27 1.44880 -0.00008 -0.00114 0.00440 0.00326 1.45206 D28 1.68411 -0.00030 0.00067 -0.06383 -0.06307 1.62104 D29 -1.44130 -0.00004 0.00335 -0.05961 -0.05616 -1.49746 D30 -2.39693 -0.00028 0.00130 -0.06563 -0.06441 -2.46134 D31 0.76085 -0.00001 0.00399 -0.06141 -0.05750 0.70335 D32 -0.30090 -0.00022 0.00126 -0.06182 -0.06058 -0.36148 D33 2.85687 0.00005 0.00394 -0.05760 -0.05366 2.80321 D34 3.05774 0.00005 0.00249 -0.00169 0.00083 3.05857 D35 -0.03937 0.00013 0.00109 0.00306 0.00413 -0.03524 D36 -0.03962 0.00005 0.00034 0.00202 0.00235 -0.03727 D37 -3.13672 0.00013 -0.00106 0.00677 0.00564 -3.13108 D38 -0.40172 0.00025 -0.00017 -0.00203 -0.00221 -0.40393 D39 2.73200 0.00031 0.00047 -0.00173 -0.00127 2.73073 D40 2.69495 0.00026 0.00206 -0.00580 -0.00374 2.69122 D41 -0.45451 0.00032 0.00270 -0.00550 -0.00280 -0.45731 D42 -0.22154 -0.00017 0.00052 -0.00771 -0.00714 -0.22867 D43 2.95221 -0.00021 0.00197 -0.00855 -0.00653 2.94568 D44 2.96355 -0.00010 -0.00089 -0.00304 -0.00392 2.95963 D45 -0.14588 -0.00014 0.00056 -0.00389 -0.00332 -0.14920 D46 -0.07688 -0.00007 0.00044 -0.00075 -0.00027 -0.07715 D47 3.13062 -0.00013 0.00226 -0.00428 -0.00202 3.12860 D48 3.03176 -0.00003 -0.00108 0.00013 -0.00090 3.03086 D49 -0.04392 -0.00009 0.00074 -0.00339 -0.00265 -0.04657 D50 2.74619 0.00008 -0.00122 -0.00927 -0.01050 2.73569 D51 -0.38963 0.00006 -0.00008 -0.00992 -0.01001 -0.39964 D52 -0.46291 0.00013 -0.00289 -0.00594 -0.00882 -0.47174 D53 2.68446 0.00012 -0.00175 -0.00659 -0.00833 2.67612 D54 3.12389 0.00005 0.00045 0.00075 0.00120 3.12510 D55 -0.04794 0.00004 -0.00037 0.00108 0.00071 -0.04723 D56 -0.02326 0.00006 -0.00065 0.00138 0.00073 -0.02253 D57 3.08809 0.00005 -0.00147 0.00171 0.00023 3.08833 D58 -3.12319 -0.00005 -0.00054 -0.00079 -0.00133 -3.12451 D59 0.00528 -0.00019 -0.00101 -0.00316 -0.00417 0.00111 D60 0.02398 -0.00006 0.00056 -0.00141 -0.00085 0.02313 D61 -3.13074 -0.00020 0.00008 -0.00378 -0.00370 -3.13444 D62 0.00851 -0.00002 0.00033 -0.00040 -0.00007 0.00844 D63 3.13513 -0.00000 0.00006 -0.00027 -0.00020 3.13493 D64 -3.10282 -0.00002 0.00113 -0.00070 0.00043 -3.10239 D65 0.02380 0.00000 0.00087 -0.00057 0.00030 0.02410 D66 0.00633 -0.00003 0.00009 -0.00060 -0.00050 0.00583 D67 3.13696 -0.00000 -0.00035 0.00016 -0.00019 3.13678 D68 -3.12020 -0.00005 0.00035 -0.00073 -0.00037 -3.12058 D69 0.01043 -0.00002 -0.00009 0.00003 -0.00006 0.01037 D70 -0.00561 0.00003 -0.00018 0.00057 0.00038 -0.00523 D71 3.13794 0.00004 -0.00036 0.00125 0.00089 3.13883 D72 -3.13625 0.00000 0.00026 -0.00019 0.00007 -3.13618 D73 0.00730 0.00001 0.00008 0.00050 0.00057 0.00787 D74 -0.00997 0.00002 -0.00015 0.00046 0.00031 -0.00966 D75 -3.13861 0.00015 0.00033 0.00280 0.00313 -3.13548 D76 3.12968 0.00001 0.00003 -0.00022 -0.00019 3.12948 D77 0.00104 0.00014 0.00051 0.00212 0.00263 0.00367 D78 -3.12134 -0.00000 0.00012 0.00062 0.00074 -3.12060 D79 0.00780 -0.00003 -0.00050 0.00240 0.00189 0.00970 D80 0.02785 -0.00006 -0.00049 0.00033 -0.00016 0.02769 D81 -3.12619 -0.00009 -0.00111 0.00211 0.00099 -3.12520 D82 3.12270 0.00000 -0.00011 -0.00047 -0.00058 3.12211 D83 -0.05183 0.00002 -0.00035 0.00059 0.00024 -0.05159 D84 -0.02649 0.00006 0.00051 -0.00019 0.00032 -0.02617 D85 3.08218 0.00008 0.00027 0.00087 0.00114 3.08331 D86 -0.01206 0.00002 0.00017 -0.00021 -0.00005 -0.01211 D87 3.13116 0.00001 0.00008 -0.00002 0.00006 3.13121 D88 -3.14138 0.00005 0.00078 -0.00195 -0.00118 3.14063 D89 0.00184 0.00004 0.00069 -0.00176 -0.00108 0.00077 D90 -0.00608 0.00002 0.00016 -0.00003 0.00013 -0.00595 D91 -3.13411 -0.00002 -0.00014 0.00008 -0.00006 -3.13417 D92 3.13388 0.00003 0.00025 -0.00022 0.00003 3.13391 D93 0.00585 -0.00000 -0.00005 -0.00011 -0.00017 0.00568 D94 0.00747 -0.00002 -0.00014 0.00016 0.00002 0.00748 D95 -3.11763 -0.00004 -0.00027 -0.00002 -0.00028 -3.11791 D96 3.13550 0.00002 0.00016 0.00005 0.00021 3.13571 D97 0.01040 -0.00001 0.00004 -0.00013 -0.00009 0.01031 D98 0.00926 -0.00003 -0.00021 -0.00004 -0.00025 0.00901 D99 -3.09943 -0.00005 0.00003 -0.00108 -0.00105 -3.10048 D100 3.13446 -0.00000 -0.00008 0.00013 0.00004 3.13450 D101 0.02576 -0.00002 0.00015 -0.00091 -0.00075 0.02501 D102 3.12202 -0.00019 -0.00171 -0.00415 -0.00586 3.11617 D103 -0.00330 0.00008 0.00101 0.00011 0.00112 -0.00218 D104 1.05401 0.00004 0.00019 -0.00086 -0.00067 1.05334 D105 -3.14122 -0.00000 -0.00005 -0.00063 -0.00068 3.14129 D106 -1.05192 -0.00007 -0.00038 -0.00031 -0.00069 -1.05261 D107 -3.08514 -0.00034 0.00165 -0.00859 -0.00693 -3.09207 D108 0.04278 -0.00013 -0.00044 -0.00162 -0.00208 0.04070 D109 -3.13991 -0.00003 0.00009 -0.00007 0.00002 -3.13988 D110 -1.05018 -0.00007 -0.00032 0.00007 -0.00025 -1.05043 D111 1.05458 0.00006 0.00020 -0.00002 0.00017 1.05475 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.362786 0.001800 NO RMS Displacement 0.048769 0.001200 NO Predicted change in Energy=-7.042613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083418 0.079260 -0.144865 2 6 0 0.028975 0.063593 1.413821 3 6 0 1.423370 0.024523 2.025052 4 6 0 2.424572 0.625624 1.335282 5 1 0 3.417463 0.688268 1.771745 6 6 0 2.224373 1.251287 0.045688 7 6 0 1.100474 1.065953 -0.688343 8 6 0 0.867133 1.703217 -1.994045 9 6 0 1.474572 2.932524 -2.324036 10 6 0 1.271420 3.528211 -3.565313 11 6 0 0.446124 2.919683 -4.514326 12 6 0 -0.178097 1.711205 -4.201413 13 6 0 0.024432 1.114770 -2.958490 14 1 0 -0.469715 0.171651 -2.745022 15 1 0 -0.824960 1.227453 -4.928722 16 1 0 0.283905 3.386935 -5.481817 17 1 0 1.748515 4.479323 -3.787856 18 1 0 2.089493 3.437018 -1.584885 19 1 0 3.031810 1.865095 -0.343131 20 6 0 1.608393 -0.605139 3.343826 21 6 0 0.536227 -0.731495 4.251227 22 6 0 0.720820 -1.305571 5.508080 23 6 0 1.975315 -1.782699 5.890165 24 6 0 3.044863 -1.685629 4.996094 25 6 0 2.863565 -1.111299 3.741544 26 1 0 3.696102 -1.079025 3.045371 27 1 0 4.022450 -2.073054 5.271718 28 1 0 2.116148 -2.236194 6.867557 29 1 0 -0.122223 -1.380732 6.190085 30 1 0 -0.451660 -0.369956 3.981718 31 1 0 -0.538780 -0.825661 1.696095 32 6 0 -0.839134 1.228462 1.916811 33 8 0 -2.025911 1.119185 2.147187 34 8 0 -0.158248 2.380070 2.047041 35 6 0 -0.932613 3.509324 2.483690 36 1 0 -1.371173 3.315126 3.466249 37 1 0 -0.231215 4.342597 2.533536 38 1 0 -1.735171 3.722095 1.772310 39 6 0 0.382838 -1.349076 -0.641719 40 8 0 1.401045 -1.733273 -1.165952 41 8 0 -0.681830 -2.148352 -0.393437 42 6 0 -0.513222 -3.530105 -0.750586 43 1 0 -1.452521 -4.017592 -0.487638 44 1 0 -0.314337 -3.627352 -1.821363 45 1 0 0.318480 -3.971444 -0.194399 46 1 0 -0.927133 0.317623 -0.492450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559715 0.000000 3 C 2.550883 1.522980 0.000000 4 C 2.823181 2.461896 1.356285 0.000000 5 H 3.893603 3.464128 2.116868 1.086397 0.000000 6 C 2.448192 2.846433 2.462608 1.447269 2.172494 7 C 1.517674 2.563578 2.924269 2.458085 3.400458 8 C 2.582811 3.873555 4.390962 3.830305 4.659987 9 C 3.850352 4.928701 5.231984 4.428871 5.058353 10 C 5.000608 6.191851 6.599325 5.811248 6.415214 11 C 5.224151 6.593496 7.218062 6.587479 7.302243 12 C 4.380322 5.855626 6.646688 6.213483 7.046494 13 C 2.998708 4.496898 5.289740 4.943320 5.836925 14 H 2.659946 4.190029 5.134104 5.023134 5.981491 15 H 5.002878 6.504739 7.406551 7.082330 7.948908 16 H 6.282036 7.658944 8.304052 7.660296 8.349620 17 H 5.950168 7.036543 7.330816 6.446286 6.933012 18 H 4.168037 4.961650 5.012034 4.067381 4.537190 19 H 3.452758 3.917820 3.403392 2.173039 2.450786 20 C 3.868451 2.581992 1.473049 2.493025 2.723431 21 C 4.493104 2.990041 2.512856 3.729659 4.057718 22 C 5.854897 4.372209 3.793971 4.903522 5.020705 23 C 6.593008 5.218687 4.302301 5.171925 5.014664 24 C 6.189866 4.998803 3.792222 4.373579 4.021274 25 C 4.924512 3.851437 2.512090 2.999952 2.724950 26 H 4.956886 4.173171 2.724735 2.728923 2.196153 27 H 7.034757 5.949494 4.657885 5.033052 4.498969 28 H 7.659463 6.276029 5.388937 6.236280 6.017740 29 H 6.504264 4.992157 4.659518 5.837872 6.027592 30 H 4.185306 2.648220 2.738593 4.033300 4.579730 31 H 2.143628 1.092152 2.163575 3.319317 4.236693 32 C 2.534221 1.537378 2.565173 3.369476 4.293189 33 O 3.283932 2.423769 3.620876 4.550779 5.473296 34 O 3.186939 2.408752 2.837358 3.202443 3.965311 35 C 4.439251 3.733943 4.231411 4.572226 5.233391 36 H 5.062292 4.092107 4.551328 5.116847 5.718633 37 H 5.044687 4.430726 4.652093 4.722807 5.219894 38 H 4.500341 4.077421 4.869528 5.204093 5.979444 39 C 1.541642 2.519146 3.175082 3.460730 4.380015 40 O 2.462527 3.430238 3.643192 3.587224 4.308117 41 O 2.368470 2.943489 3.873286 4.509229 5.434946 42 C 3.708152 4.230047 4.908150 5.500142 6.293418 43 H 4.388712 4.739878 5.560850 6.317780 7.139095 44 H 4.087521 4.920097 5.581283 5.962703 6.742502 45 H 4.057821 4.353356 4.702605 5.282857 5.931470 46 H 1.094918 2.147683 3.456673 3.830065 4.913194 6 7 8 9 10 6 C 0.000000 7 C 1.355101 0.000000 8 C 2.491355 1.471533 0.000000 9 C 3.000725 2.509886 1.410345 0.000000 10 C 4.373994 3.790632 2.441912 1.391719 0.000000 11 C 5.171019 4.301469 2.829992 2.419761 1.397156 12 C 4.901148 3.793779 2.442345 2.783430 2.409820 13 C 3.726052 2.512731 1.409458 2.410326 2.783507 14 H 4.026386 2.737736 2.167216 3.402926 3.869227 15 H 5.834702 4.659849 3.420798 3.870337 3.398114 16 H 6.235361 5.388056 3.916583 3.405255 2.160587 17 H 5.034155 4.655968 3.420725 2.147185 1.087088 18 H 2.730271 2.721010 2.160472 1.085811 2.144680 19 H 1.086230 2.118457 2.727187 2.736491 4.030805 20 C 3.834510 4.394191 5.862665 6.682636 8.058184 21 C 4.946496 5.286638 6.711240 7.585487 8.932183 22 C 6.215780 6.645594 8.084311 8.937093 10.295390 23 C 6.589766 7.221976 8.691400 9.484575 10.867718 24 C 5.814224 6.607925 8.067764 8.796445 10.179730 25 C 4.432802 5.241451 6.693595 7.421123 8.800575 26 H 4.073628 5.027806 6.414020 7.061038 8.414681 27 H 6.449474 7.342590 8.775395 9.446850 10.818292 28 H 7.662384 8.308272 9.777882 10.564688 11.949339 29 H 7.084325 7.402299 8.801679 9.676993 11.009439 30 H 5.028112 5.126444 6.461192 7.374230 8.667317 31 H 3.830479 3.457007 4.689237 5.859948 7.065085 32 C 3.589805 3.251972 4.293196 5.122679 6.308484 33 O 4.743276 4.221060 5.085332 5.960991 7.021998 34 O 3.310053 3.285363 4.223732 4.698683 5.904295 35 C 4.583573 4.490579 5.152787 5.407537 6.438055 36 H 5.374721 5.331834 6.117440 6.463129 7.514756 37 H 4.666423 4.784381 5.354595 5.337979 6.333806 38 H 4.976355 4.598999 5.003327 5.263641 6.129225 39 C 3.259703 2.519829 3.373399 4.728020 5.755424 40 O 3.324686 2.855541 3.574949 4.807934 5.784198 41 O 4.494039 3.687185 4.449249 5.847443 6.789650 42 C 5.566883 4.871513 5.553308 6.942092 7.805604 43 H 6.447097 5.692143 6.354346 7.761723 8.592501 44 H 5.807929 5.031156 5.462660 6.817980 7.533794 45 H 5.564798 5.121607 5.978421 7.316876 8.277438 46 H 3.330662 2.170153 2.719200 3.995072 4.958225 11 12 13 14 15 11 C 0.000000 12 C 1.395702 0.000000 13 C 2.419951 1.393417 0.000000 14 H 3.394242 2.139239 1.085920 0.000000 15 H 2.156623 1.086934 2.148483 2.451420 0.000000 16 H 1.086591 2.158924 3.405473 4.289061 2.489751 17 H 2.157883 3.397844 3.870469 4.956217 4.301047 18 H 3.398517 3.868671 3.397661 4.307909 4.955548 19 H 5.019641 5.021308 4.055542 4.571380 6.025688 20 C 8.690558 8.092443 6.722069 6.480433 8.815591 21 C 9.496007 8.827467 7.459936 7.125665 9.484818 22 C 10.880113 10.207019 8.833222 8.468368 10.850460 23 C 11.519733 10.894242 9.513147 9.184994 11.573715 24 C 10.881655 10.320857 8.957714 8.702104 11.043710 25 C 9.500117 8.961518 7.609633 7.404880 9.708166 26 H 9.148828 8.678173 7.371584 7.242022 9.452301 27 H 11.553536 11.032019 9.689308 9.459724 11.766040 28 H 12.606320 11.973622 10.590346 10.241390 12.641169 29 H 11.549935 10.841884 9.483958 9.075615 11.442218 30 H 9.154808 8.448059 7.113196 6.748533 9.060188 31 H 7.318946 6.430115 5.074213 4.552243 6.941569 32 C 6.772861 6.172737 4.952498 4.794373 6.845548 33 O 7.329973 6.638496 5.501987 5.220467 7.177917 34 O 6.611202 6.284183 5.166207 5.285640 7.101711 35 C 7.156872 6.963701 6.022221 6.220431 7.756441 36 H 8.194420 7.923953 6.933004 7.019540 8.667887 37 H 7.221900 7.230947 6.375466 6.731779 8.108141 38 H 6.702515 6.492574 5.681092 5.883308 7.208020 39 C 5.763973 4.727726 3.400943 2.731912 5.145451 40 O 5.811496 4.855115 3.635877 3.101926 5.280098 41 O 6.628649 5.445238 4.210257 3.310190 5.655560 42 C 7.529001 6.284254 5.170955 4.205077 6.339429 43 H 8.242867 6.945171 5.884525 4.859161 6.901272 44 H 7.119973 5.846656 4.888306 3.912763 5.786670 45 H 8.134230 6.971030 5.796226 4.928709 7.123889 46 H 4.983176 4.032311 2.760846 2.303176 4.529761 16 17 18 19 20 16 H 0.000000 17 H 2.491565 0.000000 18 H 4.295199 2.460843 0.000000 19 H 6.022714 4.510784 2.213788 0.000000 20 C 9.776651 8.759697 6.392392 4.660668 0.000000 21 C 10.571532 9.656559 7.338211 5.837666 1.410277 22 C 11.957774 10.997072 8.641502 7.044890 2.441800 23 C 12.605871 11.529461 9.117832 7.299080 2.829332 24 C 11.964130 10.809484 8.394255 6.412108 2.441494 25 C 10.581075 9.444059 7.046787 5.056856 1.410614 26 H 10.212778 9.021160 6.664466 4.537739 2.161520 27 H 12.626430 11.409659 9.006121 6.929424 3.420411 28 H 13.692470 12.600443 10.179873 8.345839 3.915971 29 H 12.614631 11.721742 9.410237 7.947719 3.420200 30 H 10.208516 9.419266 7.206773 5.986179 2.169340 31 H 8.363325 7.965444 5.986908 4.914033 2.715511 32 C 7.788448 7.057426 5.071139 4.527345 3.374738 33 O 8.287319 7.794971 6.019739 5.686705 4.196833 34 O 7.608744 6.487576 4.400041 4.019278 3.703262 35 C 8.058796 6.889241 5.068693 5.139168 4.911757 36 H 9.100128 7.981845 6.124134 6.000019 4.925575 37 H 8.088543 6.625559 4.813227 5.006053 5.340489 38 H 7.537331 6.604916 5.097066 5.536032 5.689819 39 C 6.772454 6.762654 5.168068 4.175776 4.235563 40 O 6.789052 6.752145 5.232721 4.035428 4.653362 41 O 7.580479 7.832927 6.347924 5.468219 4.646909 42 C 8.418160 8.859538 7.484048 6.468497 5.460850 43 H 9.098573 9.661037 8.325924 7.398386 5.974457 44 H 7.934547 8.593057 7.465898 6.599155 6.285685 45 H 9.061111 9.293729 7.743077 6.438126 5.051229 46 H 5.981729 5.944624 4.474826 4.253258 4.690138 21 22 23 24 25 21 C 0.000000 22 C 1.394029 0.000000 23 C 2.421182 1.395492 0.000000 24 C 2.785399 2.409927 1.397397 0.000000 25 C 2.412577 2.783837 2.419988 1.391625 0.000000 26 H 3.399952 3.868922 3.398399 2.144154 1.085732 27 H 3.872329 3.397890 2.158134 1.087080 2.146956 28 H 3.406677 2.158976 1.086640 2.160557 3.405287 29 H 2.148077 1.086969 2.156663 3.398383 3.870773 30 H 1.085940 2.140062 3.395323 3.871127 3.405582 31 H 2.773663 4.043283 4.982652 4.946921 3.980126 32 C 3.344032 4.663903 5.725012 5.749725 4.744904 33 O 3.796914 4.971878 6.200050 6.457244 5.605712 34 O 3.875896 5.131813 6.053952 5.957075 4.918572 35 C 4.823507 5.921486 6.932937 7.008568 6.110918 36 H 4.541972 5.467756 6.562177 6.844658 6.132050 37 H 5.411639 6.454152 7.324956 7.289470 6.386072 38 H 5.580210 6.727949 7.811990 7.904745 6.956145 39 C 4.934152 6.159233 6.737175 6.243763 5.042176 40 O 5.576495 6.722227 7.079620 6.377712 5.158423 41 O 5.006401 6.124182 6.832114 6.568820 5.544671 42 C 5.826808 6.755909 7.303822 7.006167 6.118214 43 H 6.100032 6.930158 7.577676 7.465643 6.705305 44 H 6.781283 7.757766 8.253055 7.844248 6.882987 45 H 5.505295 6.307695 6.675150 6.292799 5.490859 46 H 5.073908 6.430930 7.319381 7.064976 5.859856 26 27 28 29 30 26 H 0.000000 27 H 2.459922 0.000000 28 H 4.294694 2.491446 0.000000 29 H 4.955790 4.301281 2.490198 0.000000 30 H 4.310852 4.958054 4.290052 2.450935 0.000000 31 H 4.451849 5.928397 5.981828 4.547260 2.332237 32 C 5.212150 6.766861 6.726620 5.057937 2.639871 33 O 6.195183 7.519026 7.120190 5.120414 2.839245 34 O 5.274279 6.907032 7.051251 5.595511 3.375161 35 C 6.541669 7.967979 7.843737 6.189244 4.186194 36 H 6.720341 7.834754 7.385625 5.570480 3.832890 37 H 6.714147 8.170182 8.220361 6.792549 4.934975 38 H 7.360038 8.887059 8.734724 6.939538 4.824289 39 C 4.964401 6.981380 7.757614 6.850521 4.799087 40 O 4.840513 6.959225 8.080938 7.520367 5.638232 41 O 5.668787 7.364096 7.781930 6.651704 4.728388 42 C 6.175393 7.678767 8.162346 7.276373 5.690785 43 H 6.901133 8.180875 8.367058 7.301692 5.855093 44 H 6.801668 8.457858 9.129069 8.322710 6.656218 45 H 5.501865 6.870350 7.490922 6.904176 5.568104 46 H 5.986744 7.964882 8.363805 6.941799 4.551595 31 32 33 34 35 31 H 0.000000 32 C 2.087666 0.000000 33 O 2.489472 1.213859 0.000000 34 O 3.247257 1.344160 2.255665 0.000000 35 C 4.423517 2.352109 2.649773 1.437191 0.000000 36 H 4.579568 2.652921 2.644005 2.087982 1.093376 37 H 5.244691 3.232297 3.709526 2.023243 1.090315 38 H 4.703110 2.653670 2.645789 2.088826 1.093359 39 C 2.566850 3.831840 4.435356 4.629118 5.924748 40 O 3.574632 4.826355 5.554947 5.447413 6.800784 41 O 2.477119 4.094492 4.351795 5.170752 6.352169 42 C 3.647042 5.464905 5.683416 6.548503 7.758221 43 H 3.973919 5.803335 5.801513 7.002129 8.108856 44 H 4.502483 6.150470 6.419384 7.146889 8.357504 45 H 3.768927 5.730297 6.074018 6.752263 8.043586 46 H 2.499529 2.577191 2.969427 3.360638 4.363988 36 37 38 39 40 36 H 0.000000 37 H 1.795871 0.000000 38 H 1.779761 1.796211 0.000000 39 C 6.458075 6.546331 6.002522 0.000000 40 O 7.391130 7.298402 6.944802 1.207962 0.000000 41 O 6.724728 7.134609 6.345245 1.354255 2.259965 42 C 8.085478 8.534894 7.775125 2.360437 2.658111 43 H 8.331182 8.972838 8.067837 3.242416 3.717669 44 H 8.790548 9.082518 8.303470 2.658600 2.638112 45 H 8.327627 8.767386 8.202192 2.661025 2.669321 46 H 4.985328 5.083435 4.168032 2.125133 3.174932 41 42 43 44 45 41 O 0.000000 42 C 1.437089 0.000000 43 H 2.024079 1.090444 0.000000 44 H 2.088412 1.093424 1.796266 0.000000 45 H 2.088995 1.093550 1.795707 1.779289 0.000000 46 H 2.480123 3.878526 4.366937 4.207654 4.476213 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.735327 0.526345 0.522949 2 6 0 -0.700691 -0.053772 0.707414 3 6 0 -1.432479 -0.177662 -0.622476 4 6 0 -0.683577 -0.419250 -1.727143 5 1 0 -1.172085 -0.591495 -2.682104 6 6 0 0.759880 -0.517901 -1.691231 7 6 0 1.491335 -0.126128 -0.619884 8 6 0 2.957616 -0.231093 -0.553451 9 6 0 3.652548 -1.209892 -1.293783 10 6 0 5.040643 -1.299352 -1.248256 11 6 0 5.779540 -0.419626 -0.453171 12 6 0 5.109957 0.545550 0.300539 13 6 0 3.720136 0.635044 0.255834 14 1 0 3.226673 1.399593 0.848440 15 1 0 5.671346 1.235074 0.925698 16 1 0 6.862994 -0.492283 -0.414104 17 1 0 5.547330 -2.068720 -1.825405 18 1 0 3.091504 -1.924722 -1.888117 19 1 0 1.257620 -0.895503 -2.579807 20 6 0 -2.902635 -0.087180 -0.640551 21 6 0 -3.667361 -0.370399 0.510042 22 6 0 -5.059706 -0.307774 0.482289 23 6 0 -5.728100 0.052727 -0.688474 24 6 0 -4.986277 0.357801 -1.832742 25 6 0 -3.596323 0.294237 -1.808092 26 1 0 -3.034806 0.571775 -2.694931 27 1 0 -5.492569 0.661549 -2.745512 28 1 0 -6.813189 0.107812 -0.706729 29 1 0 -5.622988 -0.540862 1.382226 30 1 0 -3.175211 -0.653092 1.435860 31 1 0 -1.229353 0.631095 1.373949 32 6 0 -0.634284 -1.365581 1.506337 33 8 0 -0.756166 -1.413460 2.713112 34 8 0 -0.400466 -2.443543 0.738162 35 6 0 -0.296556 -3.692422 1.441740 36 1 0 -1.225801 -3.908757 1.975755 37 1 0 -0.109533 -4.444765 0.675066 38 1 0 0.526845 -3.660358 2.160361 39 6 0 0.627935 2.049786 0.312575 40 8 0 0.855359 2.656328 -0.707012 41 8 0 0.219007 2.638759 1.461441 42 6 0 0.014692 4.059369 1.388295 43 1 0 -0.305441 4.361262 2.386013 44 1 0 0.943122 4.566008 1.110968 45 1 0 -0.754083 4.298856 0.648374 46 1 0 1.256033 0.385899 1.475832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3343616 0.1334749 0.1197682 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2276.9727932645 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.41D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.004218 0.001486 -0.003056 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27480845 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106090 -0.000801719 -0.000011108 2 6 0.000232674 0.000293581 0.001198737 3 6 -0.000258322 0.000901823 -0.001641919 4 6 0.000240349 -0.001135768 0.001329167 5 1 0.000132257 0.000010951 -0.000246642 6 6 -0.000629332 0.000698770 -0.001171634 7 6 0.000667073 -0.000643756 0.000989886 8 6 -0.000344426 0.000832536 -0.001963001 9 6 -0.000111109 -0.000627394 0.000135405 10 6 0.000008103 0.000029190 0.000172552 11 6 -0.000164305 -0.000324263 0.000001905 12 6 0.000213767 0.000433027 -0.000219706 13 6 0.000005408 0.000204681 0.000936196 14 1 0.000371306 0.000005364 -0.000319742 15 1 -0.000003609 0.000029433 0.000099793 16 1 0.000017755 0.000014776 0.000066379 17 1 -0.000004840 -0.000089049 -0.000009156 18 1 0.000115690 0.000061913 -0.000028053 19 1 0.000030811 0.000110468 0.000171115 20 6 0.000058579 -0.000859694 0.001728110 21 6 0.000550225 -0.000076548 -0.000835934 22 6 0.000243706 -0.000150820 0.000211581 23 6 -0.000291631 0.000086240 -0.000048539 24 6 0.000009696 0.000000252 -0.000188625 25 6 -0.000542124 0.000517576 -0.000000248 26 1 0.000110232 0.000043647 0.000050971 27 1 -0.000073682 0.000044037 -0.000007016 28 1 0.000005368 0.000039125 -0.000059756 29 1 0.000048309 0.000000428 -0.000066979 30 1 -0.000007894 0.000087188 0.000126572 31 1 0.000359818 0.000290555 -0.000042168 32 6 -0.000198925 0.000198646 -0.000270133 33 8 0.000083082 0.000078776 -0.000202510 34 8 0.000211387 -0.000298502 0.000175015 35 6 -0.000495876 0.000271636 0.000206711 36 1 0.000077572 0.000028244 -0.000110641 37 1 -0.000008435 -0.000178249 -0.000039649 38 1 0.000124832 -0.000031417 0.000030985 39 6 -0.001197494 -0.000212504 0.001103900 40 8 0.000027465 0.000363418 -0.000506152 41 8 0.000394356 -0.000147266 -0.000110529 42 6 0.000185204 -0.000493687 -0.000514136 43 1 0.000079983 0.000118932 -0.000009053 44 1 -0.000092124 -0.000011574 0.000131462 45 1 -0.000135156 0.000138426 -0.000013583 46 1 0.000060367 0.000148568 -0.000229831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963001 RMS 0.000470030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001601433 RMS 0.000275782 Search for a local minimum. Step number 13 out of a maximum of 249 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 11 12 13 DE= -1.25D-04 DEPred=-7.04D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.6971D+00 8.5963D-01 Trust test= 1.77D+00 RLast= 2.87D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- -0.59325 0.00000 0.00228 0.00772 0.00996 Eigenvalues --- 0.01325 0.01525 0.01526 0.01693 0.01897 Eigenvalues --- 0.02163 0.02228 0.02454 0.02586 0.02693 Eigenvalues --- 0.02700 0.02744 0.02756 0.02763 0.02775 Eigenvalues --- 0.02789 0.02796 0.02812 0.02829 0.02832 Eigenvalues --- 0.02833 0.02868 0.02870 0.02873 0.02875 Eigenvalues --- 0.02887 0.02888 0.02902 0.02902 0.04264 Eigenvalues --- 0.04652 0.04945 0.05196 0.06019 0.06156 Eigenvalues --- 0.06353 0.08776 0.10309 0.10369 0.10743 Eigenvalues --- 0.10749 0.12478 0.14731 0.15737 0.15934 Eigenvalues --- 0.15968 0.15988 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16019 0.16030 0.16111 0.16312 Eigenvalues --- 0.17570 0.18041 0.21167 0.21986 0.21991 Eigenvalues --- 0.22001 0.22045 0.22486 0.23025 0.23528 Eigenvalues --- 0.24585 0.24891 0.24943 0.24985 0.25018 Eigenvalues --- 0.25057 0.25310 0.25473 0.26628 0.27984 Eigenvalues --- 0.28886 0.29151 0.29495 0.31376 0.31936 Eigenvalues --- 0.31948 0.31963 0.32053 0.32072 0.32096 Eigenvalues --- 0.32132 0.32401 0.33047 0.33187 0.33193 Eigenvalues --- 0.33198 0.33253 0.33273 0.33658 0.33677 Eigenvalues --- 0.33688 0.33705 0.33970 0.34482 0.36595 Eigenvalues --- 0.43602 0.44519 0.47718 0.50000 0.50066 Eigenvalues --- 0.50166 0.51602 0.52055 0.52505 0.52837 Eigenvalues --- 0.53179 0.54551 0.54853 0.55156 0.55367 Eigenvalues --- 0.56351 0.56559 0.57084 0.57368 0.57430 Eigenvalues --- 0.98526 0.99608 Eigenvalue 2 is 1.58D-07 Eigenvector: D16 D20 D18 D17 D21 1 0.35029 0.35005 0.34840 0.33454 0.33429 D19 D30 D28 D32 D31 1 0.33265 0.23694 0.23465 0.22451 0.20486 Use linear search instead of GDIIS. RFO step: Lambda=-5.93249592D-01 EMin=-5.93247678D-01 I= 1 Eig= -5.93D-01 Dot1= -6.39D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.39D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.21D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.23927531 RMS(Int)= 0.00980200 Iteration 2 RMS(Cart)= 0.03196359 RMS(Int)= 0.00074661 Iteration 3 RMS(Cart)= 0.00051379 RMS(Int)= 0.00072850 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00072850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94743 0.00053 0.00000 -0.06618 -0.06579 2.88164 R2 2.86799 0.00066 0.00000 0.06863 0.06856 2.93655 R3 2.91328 0.00006 0.00000 0.01309 0.01309 2.92638 R4 2.06909 0.00005 0.00000 0.02668 0.02668 2.09578 R5 2.87802 -0.00019 0.00000 -0.03328 -0.03283 2.84518 R6 2.06387 -0.00043 0.00000 0.03190 0.03190 2.09577 R7 2.90522 0.00010 0.00000 -0.10673 -0.10673 2.79850 R8 2.56301 -0.00042 0.00000 0.04600 0.04603 2.60903 R9 2.78366 0.00094 0.00000 -0.01836 -0.01836 2.76530 R10 2.05299 0.00002 0.00000 -0.01136 -0.01136 2.04163 R11 2.73494 0.00087 0.00000 -0.04909 -0.04947 2.68547 R12 2.56077 -0.00035 0.00000 0.03244 0.03197 2.59274 R13 2.05268 0.00002 0.00000 0.02762 0.02762 2.08029 R14 2.78080 0.00123 0.00000 -0.02790 -0.02790 2.75290 R15 2.66517 -0.00055 0.00000 0.04595 0.04602 2.71118 R16 2.66349 -0.00071 0.00000 0.07172 0.07178 2.73527 R17 2.62997 -0.00021 0.00000 0.01973 0.01973 2.64970 R18 2.05188 0.00008 0.00000 0.02886 0.02886 2.08075 R19 2.64024 -0.00009 0.00000 0.01026 0.01019 2.65043 R20 2.05430 -0.00008 0.00000 0.02608 0.02608 2.08038 R21 2.63750 -0.00041 0.00000 0.01978 0.01971 2.65720 R22 2.05336 -0.00006 0.00000 0.02632 0.02632 2.07968 R23 2.63318 0.00014 0.00000 0.01344 0.01343 2.64661 R24 2.05401 -0.00008 0.00000 0.03142 0.03142 2.08543 R25 2.05209 -0.00024 0.00000 -0.02420 -0.02420 2.02789 R26 2.66504 -0.00079 0.00000 0.04355 0.04379 2.70883 R27 2.66567 -0.00064 0.00000 0.08540 0.08558 2.75125 R28 2.63433 0.00005 0.00000 0.01573 0.01579 2.65012 R29 2.05213 0.00000 0.00000 0.00440 0.00440 2.05653 R30 2.63710 -0.00039 0.00000 0.01000 0.00982 2.64691 R31 2.05407 -0.00008 0.00000 0.02836 0.02836 2.08244 R32 2.64070 -0.00006 0.00000 0.00554 0.00530 2.64600 R33 2.05345 -0.00007 0.00000 0.02735 0.02735 2.08080 R34 2.62979 -0.00021 0.00000 0.01563 0.01557 2.64536 R35 2.05428 -0.00008 0.00000 0.02975 0.02975 2.08404 R36 2.05174 0.00005 0.00000 -0.00851 -0.00851 2.04323 R37 2.29386 -0.00013 0.00000 -0.01158 -0.01158 2.28228 R38 2.54009 -0.00020 0.00000 0.03165 0.03165 2.57174 R39 2.71590 0.00026 0.00000 -0.02450 -0.02450 2.69139 R40 2.06618 -0.00014 0.00000 0.04380 0.04380 2.10998 R41 2.06040 -0.00014 0.00000 0.03028 0.03028 2.09068 R42 2.06615 -0.00012 0.00000 0.04103 0.04103 2.10718 R43 2.28272 0.00013 0.00000 0.05477 0.05477 2.33748 R44 2.55917 -0.00020 0.00000 0.01101 0.01101 2.57018 R45 2.71571 0.00034 0.00000 -0.01748 -0.01748 2.69823 R46 2.06064 -0.00012 0.00000 0.02560 0.02560 2.08624 R47 2.06627 -0.00014 0.00000 0.04496 0.04496 2.11123 R48 2.06651 -0.00017 0.00000 0.03661 0.03661 2.10312 A1 1.96902 -0.00040 0.00000 -0.01792 -0.01666 1.95237 A2 1.89605 0.00088 0.00000 0.08626 0.08574 1.98179 A3 1.86211 0.00001 0.00000 -0.01493 -0.01611 1.84600 A4 1.93562 -0.00037 0.00000 -0.05395 -0.05367 1.88195 A5 1.94259 0.00015 0.00000 -0.00558 -0.00623 1.93637 A6 1.85318 -0.00023 0.00000 0.01151 0.01066 1.86384 A7 1.94913 0.00011 0.00000 0.08033 0.08025 2.02938 A8 1.85940 -0.00001 0.00000 -0.01191 -0.01060 1.84880 A9 1.91671 -0.00033 0.00000 -0.10374 -0.10310 1.81361 A10 1.92980 -0.00009 0.00000 -0.03428 -0.03497 1.89483 A11 1.98791 0.00030 0.00000 -0.00349 -0.00178 1.98613 A12 1.81196 -0.00000 0.00000 0.06997 0.06943 1.88139 A13 2.04923 0.00033 0.00000 -0.07078 -0.07001 1.97922 A14 2.07747 -0.00014 0.00000 0.00631 0.00594 2.08341 A15 2.15560 -0.00019 0.00000 0.06399 0.06355 2.21915 A16 2.08966 0.00041 0.00000 -0.01717 -0.01730 2.07236 A17 2.14438 -0.00031 0.00000 0.02360 0.02335 2.16773 A18 2.04820 -0.00010 0.00000 -0.00791 -0.00810 2.04011 A19 2.13918 0.00012 0.00000 0.03772 0.03703 2.17620 A20 2.04926 -0.00019 0.00000 0.01782 0.01787 2.06713 A21 2.09428 0.00008 0.00000 -0.05449 -0.05444 2.03985 A22 2.03840 0.00007 0.00000 -0.05568 -0.05601 1.98239 A23 2.08636 0.00074 0.00000 0.13949 0.13952 2.22588 A24 2.15666 -0.00080 0.00000 -0.08222 -0.08228 2.07439 A25 2.11389 -0.00062 0.00000 -0.09125 -0.09132 2.02257 A26 2.11901 0.00044 0.00000 0.11853 0.11845 2.23746 A27 2.05027 0.00018 0.00000 -0.02727 -0.02712 2.02315 A28 2.11635 0.00004 0.00000 0.01261 0.01268 2.12904 A29 2.08245 0.00007 0.00000 -0.01202 -0.01206 2.07039 A30 2.08397 -0.00010 0.00000 -0.00053 -0.00057 2.08341 A31 2.10090 -0.00005 0.00000 -0.00153 -0.00160 2.09930 A32 2.08634 0.00004 0.00000 -0.00598 -0.00595 2.08039 A33 2.09585 0.00002 0.00000 0.00752 0.00755 2.10340 A34 2.08177 -0.00010 0.00000 0.01037 0.01023 2.09200 A35 2.10098 0.00001 0.00000 -0.00432 -0.00425 2.09673 A36 2.10039 0.00009 0.00000 -0.00603 -0.00596 2.09443 A37 2.10087 0.00005 0.00000 -0.00005 -0.00013 2.10074 A38 2.09614 0.00002 0.00000 0.00440 0.00443 2.10057 A39 2.08618 -0.00007 0.00000 -0.00435 -0.00431 2.08187 A40 2.11596 -0.00011 0.00000 0.00592 0.00598 2.12194 A41 2.09457 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A60 2.08336 -0.00007 0.00000 -0.04014 -0.04020 2.04316 A61 2.14832 -0.00013 0.00000 -0.01110 -0.01412 2.13420 A62 1.97667 0.00031 0.00000 -0.06426 -0.06755 1.90912 A63 2.15795 -0.00017 0.00000 0.07843 0.07478 2.23273 A64 2.01494 -0.00032 0.00000 -0.00690 -0.00690 2.00804 A65 1.92793 0.00004 0.00000 0.01310 0.01302 1.94095 A66 1.84188 -0.00019 0.00000 0.02191 0.02183 1.86371 A67 1.92915 -0.00003 0.00000 -0.00690 -0.00691 1.92224 A68 1.93124 0.00005 0.00000 -0.01081 -0.01097 1.92027 A69 1.90163 0.00007 0.00000 -0.01203 -0.01204 1.88959 A70 1.93181 0.00005 0.00000 -0.00434 -0.00436 1.92745 A71 2.21212 -0.00115 0.00000 -0.09934 -0.10144 2.11068 A72 1.91245 0.00160 0.00000 0.16528 0.16310 2.07554 A73 2.15858 -0.00045 0.00000 -0.06492 -0.06718 2.09140 A74 2.01492 -0.00018 0.00000 0.02370 0.02370 2.03862 A75 1.84299 -0.00012 0.00000 0.02070 0.02073 1.86372 A76 1.92861 0.00009 0.00000 -0.00598 -0.00609 1.92252 A77 1.92930 -0.00012 0.00000 -0.03083 -0.03089 1.89841 A78 1.93164 0.00000 0.00000 0.00149 0.00146 1.93310 A79 1.93057 0.00005 0.00000 0.00895 0.00904 1.93961 A80 1.90058 0.00009 0.00000 0.00555 0.00535 1.90593 D1 -0.80061 -0.00001 0.00000 -0.02465 -0.02413 -0.82474 D2 -2.90938 0.00004 0.00000 -0.02189 -0.02151 -2.93089 D3 1.42204 0.00021 0.00000 -0.04885 -0.05002 1.37202 D4 1.35299 -0.00012 0.00000 -0.04334 -0.04276 1.31023 D5 -0.75578 -0.00006 0.00000 -0.04058 -0.04015 -0.79593 D6 -2.70755 0.00010 0.00000 -0.06754 -0.06865 -2.77620 D7 -2.93901 0.00004 0.00000 0.00382 0.00417 -2.93484 D8 1.23540 0.00010 0.00000 0.00658 0.00678 1.24219 D9 -0.71636 0.00026 0.00000 -0.02038 -0.02172 -0.73809 D10 0.58541 0.00011 0.00000 0.00404 0.00331 0.58873 D11 -2.61762 0.00019 0.00000 0.02852 0.02912 -2.58850 D12 -1.54608 -0.00048 0.00000 -0.05549 -0.05623 -1.60231 D13 1.53407 -0.00040 0.00000 -0.03100 -0.03042 1.50365 D14 2.67807 -0.00005 0.00000 -0.03153 -0.03253 2.64554 D15 -0.52496 0.00003 0.00000 -0.00705 -0.00672 -0.53169 D16 -1.93259 -0.00019 0.00000 -0.04118 -0.03989 -1.97247 D17 1.19984 0.00034 0.00000 0.08222 0.08261 1.28245 D18 0.24091 -0.00033 0.00000 -0.04009 -0.03991 0.20100 D19 -2.90985 0.00020 0.00000 0.08331 0.08259 -2.82726 D20 2.35357 -0.00050 0.00000 -0.07039 -0.07051 2.28306 D21 -0.79719 0.00002 0.00000 0.05301 0.05199 -0.74521 D22 0.53775 -0.00002 0.00000 -0.00616 -0.00621 0.53154 D23 -2.64747 -0.00005 0.00000 -0.01609 -0.01556 -2.66304 D24 2.60497 -0.00003 0.00000 0.00802 0.00793 2.61290 D25 -0.58025 -0.00006 0.00000 -0.00191 -0.00142 -0.58167 D26 -1.64591 0.00010 0.00000 0.07108 0.07057 -1.57534 D27 1.45206 0.00007 0.00000 0.06115 0.06122 1.51327 D28 1.62104 -0.00023 0.00000 0.04052 0.03737 1.65841 D29 -1.49746 -0.00029 0.00000 -0.10391 -0.10445 -1.60191 D30 -2.46134 -0.00013 0.00000 0.06109 0.06048 -2.40086 D31 0.70335 -0.00019 0.00000 -0.08334 -0.08133 0.62201 D32 -0.36148 -0.00007 0.00000 0.06329 0.06313 -0.29834 D33 2.80321 -0.00013 0.00000 -0.08114 -0.07868 2.72453 D34 3.05857 0.00004 0.00000 -0.00818 -0.00783 3.05075 D35 -0.03524 0.00022 0.00000 0.02983 0.03013 -0.00511 D36 -0.03727 0.00007 0.00000 0.00401 0.00436 -0.03291 D37 -3.13108 0.00025 0.00000 0.04202 0.04231 -3.08877 D38 -0.40393 0.00028 0.00000 0.01397 0.01420 -0.38973 D39 2.73073 0.00033 0.00000 0.00922 0.00931 2.74004 D40 2.69122 0.00026 0.00000 -0.00028 -0.00037 2.69085 D41 -0.45731 0.00032 0.00000 -0.00503 -0.00526 -0.46257 D42 -0.22867 -0.00015 0.00000 0.00428 0.00499 -0.22369 D43 2.94568 -0.00029 0.00000 -0.03170 -0.03199 2.91369 D44 2.95963 0.00001 0.00000 0.04171 0.04256 3.00219 D45 -0.14920 -0.00013 0.00000 0.00573 0.00558 -0.14362 D46 -0.07715 -0.00014 0.00000 -0.02146 -0.02230 -0.09945 D47 3.12860 -0.00028 0.00000 -0.05561 -0.05420 3.07441 D48 3.03086 0.00000 0.00000 0.01679 0.01544 3.04630 D49 -0.04657 -0.00014 0.00000 -0.01736 -0.01646 -0.06303 D50 2.73569 -0.00000 0.00000 -0.02972 -0.03000 2.70569 D51 -0.39964 -0.00002 0.00000 -0.03243 -0.03272 -0.43236 D52 -0.47174 0.00012 0.00000 -0.00174 -0.00146 -0.47320 D53 2.67612 0.00010 0.00000 -0.00446 -0.00418 2.67195 D54 3.12510 0.00005 0.00000 -0.00105 -0.00088 3.12421 D55 -0.04723 0.00005 0.00000 0.00126 0.00138 -0.04585 D56 -0.02253 0.00007 0.00000 0.00209 0.00205 -0.02048 D57 3.08833 0.00006 0.00000 0.00439 0.00431 3.09264 D58 -3.12451 -0.00005 0.00000 -0.00019 -0.00005 -3.12456 D59 0.00111 -0.00020 0.00000 -0.00216 -0.00206 -0.00095 D60 0.02313 -0.00007 0.00000 -0.00256 -0.00255 0.02058 D61 -3.13444 -0.00022 0.00000 -0.00453 -0.00456 -3.13899 D62 0.00844 -0.00002 0.00000 -0.00026 -0.00025 0.00820 D63 3.13493 0.00000 0.00000 0.00006 0.00005 3.13498 D64 -3.10239 -0.00002 0.00000 -0.00237 -0.00233 -3.10472 D65 0.02410 -0.00000 0.00000 -0.00205 -0.00204 0.02206 D66 0.00583 -0.00003 0.00000 -0.00058 -0.00060 0.00522 D67 3.13678 0.00000 0.00000 0.00173 0.00172 3.13850 D68 -3.12058 -0.00005 0.00000 -0.00078 -0.00078 -3.12136 D69 0.01037 -0.00002 0.00000 0.00153 0.00154 0.01191 D70 -0.00523 0.00003 0.00000 0.00020 0.00019 -0.00504 D71 3.13883 0.00005 0.00000 0.00311 0.00314 -3.14122 D72 -3.13618 -0.00000 0.00000 -0.00213 -0.00215 -3.13832 D73 0.00787 0.00001 0.00000 0.00079 0.00081 0.00868 D74 -0.00966 0.00002 0.00000 0.00118 0.00122 -0.00844 D75 -3.13548 0.00016 0.00000 0.00283 0.00288 -3.13260 D76 3.12948 0.00001 0.00000 -0.00171 -0.00169 3.12779 D77 0.00367 0.00015 0.00000 -0.00006 -0.00003 0.00363 D78 -3.12060 -0.00000 0.00000 -0.00134 -0.00115 -3.12175 D79 0.00970 -0.00004 0.00000 -0.00013 0.00003 0.00973 D80 0.02769 -0.00006 0.00000 0.00268 0.00261 0.03030 D81 -3.12520 -0.00009 0.00000 0.00389 0.00379 -3.12141 D82 3.12211 0.00001 0.00000 0.00204 0.00216 3.12427 D83 -0.05159 0.00002 0.00000 -0.00099 -0.00092 -0.05251 D84 -0.02617 0.00006 0.00000 -0.00242 -0.00238 -0.02855 D85 3.08331 0.00007 0.00000 -0.00545 -0.00546 3.07785 D86 -0.01211 0.00002 0.00000 -0.00171 -0.00170 -0.01381 D87 3.13121 0.00001 0.00000 -0.00037 -0.00039 3.13082 D88 3.14063 0.00005 0.00000 -0.00295 -0.00291 3.13772 D89 0.00077 0.00004 0.00000 -0.00162 -0.00160 -0.00083 D90 -0.00595 0.00002 0.00000 -0.00117 -0.00120 -0.00715 D91 -3.13417 -0.00001 0.00000 0.00238 0.00236 -3.13181 D92 3.13391 0.00003 0.00000 -0.00252 -0.00253 3.13138 D93 0.00568 -0.00000 0.00000 0.00103 0.00104 0.00672 D94 0.00748 -0.00001 0.00000 0.00128 0.00126 0.00875 D95 -3.11791 -0.00004 0.00000 0.00233 0.00234 -3.11557 D96 3.13571 0.00002 0.00000 -0.00223 -0.00226 3.13345 D97 0.01031 -0.00001 0.00000 -0.00119 -0.00118 0.00913 D98 0.00901 -0.00003 0.00000 0.00114 0.00119 0.01020 D99 -3.10048 -0.00004 0.00000 0.00319 0.00323 -3.09725 D100 3.13450 -0.00000 0.00000 0.00009 0.00010 3.13460 D101 0.02501 -0.00002 0.00000 0.00214 0.00215 0.02716 D102 3.11617 -0.00001 0.00000 0.08000 0.08328 -3.08373 D103 -0.00218 -0.00007 0.00000 -0.06397 -0.06725 -0.06943 D104 1.05334 0.00003 0.00000 -0.00593 -0.00605 1.04728 D105 3.14129 0.00000 0.00000 0.00102 0.00114 -3.14076 D106 -1.05261 -0.00007 0.00000 0.00508 0.00509 -1.04753 D107 -3.09207 -0.00056 0.00000 -0.08423 -0.08539 3.10573 D108 0.04070 -0.00005 0.00000 0.03433 0.03549 0.07619 D109 -3.13988 -0.00004 0.00000 -0.00253 -0.00263 3.14067 D110 -1.05043 -0.00006 0.00000 0.00826 0.00812 -1.04231 D111 1.05475 0.00004 0.00000 -0.00895 -0.00872 1.04604 Item Value Threshold Converged? Maximum Force 0.001601 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.789719 0.001800 NO RMS Displacement 0.257888 0.001200 NO Predicted change in Energy=-1.072902D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082388 -0.107026 -0.034968 2 6 0 0.022903 -0.035784 1.484623 3 6 0 1.415620 -0.027598 2.056569 4 6 0 2.346369 0.562846 1.225151 5 1 0 3.356685 0.692127 1.585400 6 6 0 2.044218 1.109698 -0.051233 7 6 0 0.868680 0.907090 -0.729092 8 6 0 0.658454 1.598379 -1.994047 9 6 0 1.357061 2.841488 -2.152105 10 6 0 1.263099 3.602195 -3.326222 11 6 0 0.461918 3.163846 -4.390694 12 6 0 -0.255101 1.959562 -4.277609 13 6 0 -0.169177 1.191483 -3.109644 14 1 0 -0.728083 0.276103 -3.073930 15 1 0 -0.887650 1.606846 -5.110268 16 1 0 0.387634 3.764280 -5.309991 17 1 0 1.814037 4.552765 -3.395782 18 1 0 1.962443 3.216830 -1.312450 19 1 0 2.797354 1.746377 -0.540398 20 6 0 1.641655 -0.554276 3.402994 21 6 0 0.554178 -0.621583 4.334470 22 6 0 0.700826 -1.092180 5.647373 23 6 0 1.945024 -1.541895 6.107424 24 6 0 3.043452 -1.525567 5.239234 25 6 0 2.903762 -1.055180 3.928188 26 1 0 3.776300 -1.106079 3.291680 27 1 0 4.022835 -1.899828 5.581227 28 1 0 2.057152 -1.919803 7.135561 29 1 0 -0.175040 -1.108003 6.315926 30 1 0 -0.434755 -0.287407 4.026788 31 1 0 -0.511394 -0.928422 1.868914 32 6 0 -0.776579 1.158645 1.841329 33 8 0 -1.936939 1.084158 2.167875 34 8 0 0.035365 2.250057 1.881779 35 6 0 -0.599008 3.458950 2.287441 36 1 0 -1.027770 3.365307 3.314125 37 1 0 0.176609 4.247713 2.271321 38 1 0 -1.426845 3.712566 1.584771 39 6 0 0.220859 -1.512146 -0.610948 40 8 0 1.223438 -1.710952 -1.307612 41 8 0 -0.700059 -2.500478 -0.453063 42 6 0 -0.394271 -3.765353 -1.040696 43 1 0 -1.241761 -4.435493 -0.813820 44 1 0 -0.261264 -3.654906 -2.144452 45 1 0 0.550676 -4.148398 -0.594653 46 1 0 -1.142166 0.115475 -0.274398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524900 0.000000 3 C 2.573881 1.505606 0.000000 4 C 2.817000 2.413333 1.380641 0.000000 5 H 3.884773 3.413812 2.123143 1.080385 0.000000 6 C 2.450130 2.785085 2.476167 1.421091 2.139042 7 C 1.553953 2.550468 2.988761 2.474093 3.404887 8 C 2.700970 3.895581 4.429964 3.779500 4.573202 9 C 3.904871 4.825397 5.093919 4.192469 4.752598 10 C 5.138191 6.157695 6.494081 5.579078 6.080758 11 C 5.474233 6.704455 7.256863 6.469473 7.085391 12 C 4.722353 6.104262 6.845577 6.244905 7.001876 13 C 3.338756 4.759241 5.539630 5.051100 5.892750 14 H 3.130335 4.630514 5.568637 5.293068 6.210295 15 H 5.417054 6.857109 7.703247 7.189322 7.980167 16 H 6.560015 7.793607 8.348730 7.536173 8.111708 17 H 6.050219 6.934068 7.132081 6.128283 6.488178 18 H 4.106253 4.707964 4.709099 3.691944 4.088468 19 H 3.461716 3.869675 3.435173 2.172855 2.437891 20 C 3.871943 2.563072 1.463333 2.547074 2.792580 21 C 4.445444 2.957539 2.506738 3.779243 4.139718 22 C 5.820047 4.347877 3.812891 5.000296 5.170780 23 C 6.625574 5.228117 4.356925 5.331754 5.237590 24 C 6.292881 5.043835 3.875965 4.578237 4.285650 25 C 5.051999 3.912739 2.602585 3.199234 2.957512 26 H 5.191740 4.301043 2.874270 3.016712 2.514163 27 H 7.183916 6.021319 4.767183 5.277376 4.809223 28 H 7.699369 6.294505 5.457853 6.417174 6.270187 29 H 6.429961 4.952809 4.673286 5.921590 6.171826 30 H 4.081000 2.595258 2.715355 4.038161 4.614637 31 H 2.117428 1.109033 2.135435 3.287114 4.203403 32 C 2.367344 1.480902 2.501847 3.238434 4.167375 33 O 3.116215 2.358407 3.533843 4.416698 5.339984 34 O 3.040334 2.320120 2.668964 2.935742 3.680510 35 C 4.286802 3.639293 4.033367 4.265105 4.878081 36 H 4.916022 4.002301 4.366167 4.858231 5.418287 37 H 4.934552 4.357850 4.456405 4.402337 4.819291 38 H 4.361240 4.020190 4.721338 4.928206 5.657316 39 C 1.548571 2.571041 3.278259 3.492083 4.417711 40 O 2.428452 3.470454 3.766740 3.584134 4.323777 41 O 2.506976 3.217455 4.109682 4.634768 5.550246 42 C 3.806850 4.523379 5.180692 5.601649 6.390241 43 H 4.548228 5.122467 5.893246 6.481934 7.293453 44 H 4.131509 5.133126 5.798093 5.995282 6.774810 45 H 4.128765 4.638484 4.975751 5.360225 6.004748 46 H 1.109037 2.115283 3.463545 3.823436 4.902146 6 7 8 9 10 6 C 0.000000 7 C 1.372018 0.000000 8 C 2.435914 1.456772 0.000000 9 C 2.808014 2.450587 1.434697 0.000000 10 C 4.189062 3.763541 2.481041 1.402161 0.000000 11 C 5.055108 4.320386 2.869361 2.432381 1.402548 12 C 4.885836 3.868146 2.485899 2.809738 2.430701 13 C 3.776200 2.612480 1.447444 2.443113 2.812446 14 H 4.185359 2.906210 2.199328 3.432024 3.884757 15 H 5.868292 4.771693 3.478699 3.913285 3.433651 16 H 6.119282 5.420293 3.969882 3.429808 2.174408 17 H 4.805590 4.614746 3.468232 2.164262 1.100888 18 H 2.457104 2.621359 2.187315 1.101085 2.166302 19 H 1.100844 2.111822 2.590346 2.423078 3.682229 20 C 3.855199 4.450531 5.893103 6.517004 7.918454 21 C 4.944891 5.298624 6.707400 7.396832 8.776620 22 C 6.255164 6.684651 8.101370 8.759922 10.142914 23 C 6.705956 7.341253 8.783530 9.369075 10.766632 24 C 5.994342 6.802086 8.232108 8.749113 10.140545 25 C 4.610998 5.448148 6.866997 7.385544 8.775499 26 H 4.368620 5.354784 6.706262 7.146383 8.501802 27 H 6.685565 7.592603 8.996738 9.454674 10.827329 28 H 7.799234 8.441360 9.883506 10.460437 11.856301 29 H 7.098170 7.401502 8.779229 9.468546 10.827060 30 H 4.972671 5.073870 6.403260 7.153971 8.489903 31 H 3.791048 3.467469 4.761903 5.819960 7.117917 32 C 3.397217 3.062225 4.118591 4.830310 6.069169 33 O 4.557928 4.036740 4.931741 5.709717 6.838556 34 O 3.012050 3.051987 3.979315 4.285894 5.518957 35 C 4.239696 4.214923 4.834674 4.890504 5.916179 36 H 5.084340 5.097741 5.843122 5.986775 7.028400 37 H 4.327742 4.543259 5.044254 4.789324 5.738435 38 H 4.636778 4.300477 4.650398 4.740586 5.600521 39 C 3.242219 2.507256 3.432173 4.756075 5.883490 40 O 3.195033 2.704567 3.426671 4.632034 5.683827 41 O 4.552570 3.761470 4.584846 5.971188 7.025073 42 C 5.539981 4.850140 5.548578 6.924791 7.889946 43 H 6.490635 5.744940 6.435166 7.842151 8.785836 44 H 5.691948 4.908342 5.335307 6.694936 7.509046 45 H 5.493046 5.067263 5.915687 7.206554 8.248679 46 H 3.345343 2.208371 2.898003 4.147657 5.220741 11 12 13 14 15 11 C 0.000000 12 C 1.406131 0.000000 13 C 2.435075 1.400526 0.000000 14 H 3.389547 2.122873 1.073112 0.000000 15 H 2.182515 1.103562 2.165924 2.437829 0.000000 16 H 1.100521 2.176218 3.430868 4.290940 2.514112 17 H 2.178800 3.432732 3.913213 4.985559 4.349370 18 H 3.424904 3.910293 3.446120 4.357707 5.013831 19 H 4.721044 4.830080 3.963488 4.583579 5.872175 20 C 8.715377 8.301129 6.981493 6.946635 9.140212 21 C 9.511386 9.026913 7.695796 7.571950 9.810599 22 C 10.905669 10.427473 9.091610 8.942880 11.204233 23 C 11.599745 11.178089 9.843554 9.733852 11.990631 24 C 11.017733 10.658184 9.349178 9.304794 11.505555 25 C 9.641918 9.295278 8.001346 7.999517 10.156519 26 H 9.393415 9.107386 7.862730 7.919651 9.985245 27 H 11.737127 11.418944 10.132148 10.110275 12.276714 28 H 12.698142 12.274218 10.936218 10.808017 13.079352 29 H 11.544961 11.029023 9.702012 9.507418 11.765889 30 H 9.141617 8.604891 7.292894 7.129080 9.342329 31 H 7.541663 6.796020 5.421913 5.092105 7.434927 32 C 6.662794 6.193127 4.988201 4.994097 6.966917 33 O 7.286593 6.718570 5.566750 5.439743 7.371945 34 O 6.353021 6.173073 5.106538 5.388729 7.081978 35 C 6.768318 6.742872 5.869812 6.236303 7.631494 36 H 7.850095 7.759354 6.835752 7.102130 8.607103 37 H 6.755635 6.950575 6.197975 6.720406 7.911680 38 H 6.290843 6.230049 5.474955 5.831042 7.039058 39 C 6.017432 5.071854 3.702056 3.188198 5.585766 40 O 5.817987 4.947690 3.689285 3.297985 5.470345 41 O 6.995692 5.892122 4.579283 3.818263 6.212477 42 C 7.743988 6.578117 5.376005 4.536390 6.757615 43 H 8.570094 7.339487 6.171232 5.250819 7.422582 44 H 7.215538 6.006052 4.942425 4.066287 6.072435 45 H 8.239340 7.177787 5.946234 5.230511 7.455360 46 H 5.367452 4.495914 3.184826 2.834545 5.067012 16 17 18 19 20 16 H 0.000000 17 H 2.514067 0.000000 18 H 4.331289 2.479318 0.000000 19 H 5.712066 4.122613 1.858863 0.000000 20 C 9.805030 8.504995 6.046450 4.709458 0.000000 21 C 10.596186 9.387114 6.971680 5.865442 1.433451 22 C 11.989459 10.718362 8.282414 7.123296 2.492335 23 C 12.686147 11.290392 8.814777 7.465436 2.895058 24 C 12.096364 10.631138 8.159870 6.646077 2.506036 25 C 10.719237 9.288545 6.826451 5.275254 1.455901 26 H 10.449507 8.977479 6.570816 4.876440 2.207620 27 H 12.802947 11.273927 8.828827 7.229863 3.496459 28 H 13.783608 12.363754 9.887510 8.538684 3.996167 29 H 12.618150 11.415691 9.025804 7.999487 3.477379 30 H 10.211167 9.142148 6.821561 5.953318 2.184448 31 H 8.623594 7.947833 5.781354 4.889494 2.670020 32 C 7.699747 6.757120 4.656682 4.334865 3.349739 33 O 8.276785 7.553498 5.645009 5.494252 4.125085 34 O 7.357889 6.026507 3.853749 3.707994 3.571911 35 C 7.667312 6.270426 4.424801 4.739710 4.729801 36 H 8.748596 7.383006 5.510773 5.666556 4.743086 37 H 7.599640 5.906799 4.134651 4.585929 5.146469 38 H 7.129710 6.001264 4.486304 5.121143 5.561257 39 C 7.067495 6.861243 5.088067 4.154669 4.364391 40 O 6.833431 6.628983 4.982890 3.875430 4.868533 41 O 8.001251 8.045403 6.365145 5.502300 4.913298 42 C 8.691008 8.922675 7.374200 6.388735 5.848281 43 H 9.492458 9.838354 8.311053 7.389502 6.415564 44 H 8.092344 8.557953 7.270341 6.411084 6.633940 45 H 9.212571 9.227819 7.533585 6.308636 5.485356 46 H 6.404003 6.178326 4.509384 4.272050 4.660627 21 22 23 24 25 21 C 0.000000 22 C 1.402384 0.000000 23 C 2.434090 1.400686 0.000000 24 C 2.798619 2.417085 1.400201 0.000000 25 C 2.423555 2.794619 2.430049 1.399864 0.000000 26 H 3.421142 3.874019 3.387022 2.122735 1.081228 27 H 3.901268 3.419417 2.173084 1.102824 2.167555 28 H 3.433717 2.176990 1.101114 2.173537 3.428055 29 H 2.166687 1.101978 2.174031 3.419403 3.896551 30 H 1.088269 2.136235 3.400902 3.885999 3.427082 31 H 2.703435 3.971530 4.937136 4.934833 3.989984 32 C 3.340041 4.662071 5.735818 5.774374 4.775030 33 O 3.716094 4.878643 6.122569 6.406888 5.577442 34 O 3.811978 5.078689 5.990140 5.880173 4.831157 35 C 4.708601 5.804438 6.787696 6.842953 5.944646 36 H 4.408964 5.319895 6.381274 6.648424 5.947665 37 H 5.301810 6.339321 7.166766 7.096342 6.188961 38 H 5.501832 6.642086 7.709297 7.795942 6.853989 39 C 5.036007 6.290733 6.936149 6.495525 5.292499 40 O 5.785129 7.001986 7.451981 6.797648 5.537791 41 O 5.293753 6.415691 7.138300 6.882338 5.854210 42 C 6.298829 7.285284 7.842939 7.501474 6.550715 43 H 6.654036 7.529834 8.150591 7.966818 7.148323 44 H 7.200168 8.258675 8.799203 8.365049 7.324815 45 H 6.060914 6.951683 7.325019 6.864941 5.963313 46 H 4.966135 6.318419 7.280472 7.114250 5.949932 26 27 28 29 30 26 H 0.000000 27 H 2.435743 0.000000 28 H 4.288710 2.506045 0.000000 29 H 4.975857 4.334619 2.512668 0.000000 30 H 4.352423 4.988616 4.305669 2.445605 0.000000 31 H 4.521077 5.940045 5.942881 4.463329 2.252375 32 C 5.287835 6.809954 6.748019 5.051887 2.642752 33 O 6.221027 7.488262 7.046592 5.011606 2.755596 34 O 5.219776 6.841592 7.005539 5.566192 3.355711 35 C 6.402445 7.805573 7.713004 6.104548 4.133703 36 H 6.562993 7.640027 7.214742 5.454215 3.768537 37 H 6.531615 7.971273 8.076851 6.720579 4.901300 38 H 7.294217 8.784626 8.641359 6.869406 4.790352 39 C 5.294955 7.276562 7.971609 6.949939 4.841323 40 O 5.294946 7.438307 8.486805 7.774163 5.764712 41 O 6.000436 7.686297 8.094850 6.930645 5.003712 42 C 6.575323 8.175627 8.733081 7.824925 6.146311 43 H 7.288420 8.662691 8.966838 7.939985 6.425680 44 H 7.235327 9.006660 9.721331 8.835844 7.032379 45 H 5.896095 7.433267 8.184883 7.584640 6.102134 46 H 6.196806 8.063934 8.323790 6.772341 4.377550 31 32 33 34 35 31 H 0.000000 32 C 2.104027 0.000000 33 O 2.484358 1.207732 0.000000 34 O 3.225188 1.360908 2.308929 0.000000 35 C 4.408160 2.349884 2.728369 1.424224 0.000000 36 H 4.559758 2.664880 2.710004 2.103724 1.116551 37 H 5.237141 3.261257 3.806030 2.040176 1.106339 38 H 4.738941 2.647864 2.740207 2.089308 1.115070 39 C 2.650782 3.760541 4.372499 4.516887 5.812456 40 O 3.703014 4.706430 5.466227 5.222387 6.555426 41 O 2.810432 4.319638 4.609642 5.344148 6.560134 42 C 4.065430 5.718215 6.016021 6.701537 7.956693 43 H 4.475494 6.209718 6.311920 7.320785 8.506068 44 H 4.858332 6.270748 6.622898 7.153119 8.388248 45 H 4.191110 5.988348 6.418678 6.880297 8.215837 46 H 2.466045 2.387082 2.744942 3.254553 4.246983 36 37 38 39 40 36 H 0.000000 37 H 1.821156 0.000000 38 H 1.808457 1.824499 0.000000 39 C 6.383951 6.440916 5.902011 0.000000 40 O 7.224735 7.029246 6.693612 1.236943 0.000000 41 O 6.979007 7.329999 6.578975 1.360080 2.247987 42 C 8.379266 8.689337 7.992407 2.374870 2.628457 43 H 8.828263 9.323515 8.495786 3.275114 3.707311 44 H 8.925637 9.063231 8.339385 2.678712 2.585265 45 H 8.615440 8.879662 8.393762 2.656853 2.627177 46 H 4.842726 5.029437 4.059140 2.149477 3.162191 41 42 43 44 45 41 O 0.000000 42 C 1.427840 0.000000 43 H 2.041536 1.103993 0.000000 44 H 2.094288 1.117213 1.827915 0.000000 45 H 2.073650 1.112925 1.828466 1.817871 0.000000 46 H 2.659058 4.025840 4.583908 4.299868 4.598792 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.617171 0.692357 0.609292 2 6 0 -0.779789 0.090252 0.715560 3 6 0 -1.485715 -0.189367 -0.584568 4 6 0 -0.626243 -0.500375 -1.619340 5 1 0 -1.044187 -0.799578 -2.569621 6 6 0 0.788468 -0.551236 -1.494816 7 6 0 1.496158 -0.064050 -0.425116 8 6 0 2.939409 -0.258841 -0.389542 9 6 0 3.434621 -1.403345 -1.098930 10 6 0 4.803235 -1.700826 -1.165686 11 6 0 5.738151 -0.877696 -0.521070 12 6 0 5.300678 0.247119 0.200465 13 6 0 3.936199 0.554064 0.274305 14 1 0 3.652029 1.427284 0.829556 15 1 0 6.029279 0.900495 0.710454 16 1 0 6.811526 -1.115091 -0.572613 17 1 0 5.132208 -2.594758 -1.717607 18 1 0 2.710998 -2.078919 -1.580966 19 1 0 1.369777 -1.015626 -2.306159 20 6 0 -2.948472 -0.177849 -0.623946 21 6 0 -3.696132 -0.383113 0.581730 22 6 0 -5.097859 -0.408252 0.616533 23 6 0 -5.842467 -0.212628 -0.553600 24 6 0 -5.172850 0.017700 -1.761542 25 6 0 -3.773810 0.042025 -1.802980 26 1 0 -3.313676 0.266221 -2.755380 27 1 0 -5.747451 0.197674 -2.685482 28 1 0 -6.943122 -0.223392 -0.523692 29 1 0 -5.610796 -0.581013 1.576431 30 1 0 -3.166244 -0.537046 1.519735 31 1 0 -1.382207 0.819344 1.294759 32 6 0 -0.586731 -1.110245 1.560904 33 8 0 -0.766837 -1.094028 2.755020 34 8 0 -0.343551 -2.187924 0.766209 35 6 0 -0.211951 -3.427624 1.454858 36 1 0 -1.141646 -3.675735 2.021245 37 1 0 -0.018386 -4.200474 0.687250 38 1 0 0.634999 -3.376804 2.178375 39 6 0 0.616732 2.192313 0.224320 40 8 0 1.063795 2.569127 -0.865715 41 8 0 0.240031 3.110036 1.154750 42 6 0 0.299519 4.482688 0.766141 43 1 0 -0.038359 5.074774 1.634514 44 1 0 1.344518 4.757347 0.482054 45 1 0 -0.370211 4.636386 -0.109325 46 1 0 1.053505 0.622810 1.626513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3322812 0.1328886 0.1162167 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2269.8240734993 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.67D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998566 0.052524 -0.006306 0.008258 Ang= 6.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.23845705 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0100 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 -0.003878995 -0.004351697 -0.032830584 2 6 -0.004845841 -0.033685104 0.002940910 3 6 0.022249071 0.007920339 -0.025967686 4 6 -0.001583379 -0.016501253 0.030145290 5 1 0.005661140 -0.000503525 0.001630436 6 6 -0.006405274 0.007505393 -0.020653111 7 6 0.010071800 -0.013871930 0.022056511 8 6 -0.007316687 0.017643274 -0.028565771 9 6 -0.006129672 -0.001439579 -0.004418140 10 6 0.001074658 -0.002178931 0.004034716 11 6 -0.001765071 0.000702457 -0.004879654 12 6 0.001943596 0.001791373 0.001632236 13 6 0.015616415 0.012682053 0.017768334 14 1 -0.003393675 -0.009313591 0.003837362 15 1 0.006420839 0.003792763 0.008469955 16 1 0.000508333 -0.004843775 0.007661757 17 1 -0.004925250 -0.007956055 -0.000139929 18 1 -0.008661611 -0.000459346 -0.010843611 19 1 -0.002775255 -0.010984621 0.009397087 20 6 0.009870975 -0.014893420 0.035281500 21 6 0.005711341 0.000435927 -0.005913278 22 6 -0.000253868 0.000160244 -0.000473288 23 6 -0.002158852 -0.001666449 0.005800160 24 6 0.000227678 0.001085624 -0.004119999 25 6 -0.018015875 0.009169059 -0.009485869 26 1 0.001473450 0.002285883 -0.005515868 27 1 -0.009145177 0.003843486 -0.004213879 28 1 -0.001302791 0.003473117 -0.008766570 29 1 0.007876542 0.000305868 -0.006480352 30 1 0.001555085 0.000008713 0.000596419 31 1 -0.000128107 0.010551404 -0.002603064 32 6 0.012168294 0.006891347 0.031263993 33 8 -0.009376018 0.017303624 -0.003743573 34 8 -0.021460128 0.001286206 0.002256446 35 6 -0.013021123 0.014619150 0.004259848 36 1 0.005797858 0.000331821 -0.012387340 37 1 -0.006690134 -0.008006260 -0.000519483 38 1 0.009652927 -0.001091661 0.008483038 39 6 0.033472961 -0.016051629 -0.040991991 40 8 -0.024006800 0.003857568 0.021900148 41 8 -0.008023461 0.024154426 0.016735009 42 6 0.012492526 -0.005928965 -0.008553782 43 1 0.006292771 0.007085094 -0.000538240 44 1 -0.001107650 -0.002661222 0.014539339 45 1 -0.010606124 0.000857165 -0.007331309 46 1 0.006838559 -0.003354363 -0.000754123 ------------------------------------------------------------------- Cartesian Forces: Max 0.040991991 RMS 0.012127094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044783944 RMS 0.009565022 Search for a local minimum. Step number 14 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 ITU= 0 1 1 1 1 1 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00221 0.00789 0.01001 0.01312 Eigenvalues --- 0.01525 0.01526 0.01639 0.01912 0.02159 Eigenvalues --- 0.02219 0.02444 0.02607 0.02692 0.02698 Eigenvalues --- 0.02744 0.02757 0.02762 0.02773 0.02789 Eigenvalues --- 0.02795 0.02808 0.02831 0.02831 0.02835 Eigenvalues --- 0.02869 0.02870 0.02874 0.02875 0.02888 Eigenvalues --- 0.02888 0.02902 0.02902 0.04178 0.04670 Eigenvalues --- 0.04965 0.05008 0.05832 0.06350 0.06516 Eigenvalues --- 0.07465 0.10295 0.10483 0.10607 0.10701 Eigenvalues --- 0.12328 0.13860 0.15580 0.15705 0.15950 Eigenvalues --- 0.15970 0.15984 0.15994 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16010 Eigenvalues --- 0.16021 0.16028 0.16071 0.16129 0.16316 Eigenvalues --- 0.17583 0.20052 0.21976 0.21986 0.22000 Eigenvalues --- 0.22023 0.22252 0.22960 0.23008 0.23505 Eigenvalues --- 0.24809 0.24887 0.24913 0.24959 0.25050 Eigenvalues --- 0.25131 0.25425 0.26400 0.27204 0.28850 Eigenvalues --- 0.29051 0.29486 0.31370 0.31894 0.31940 Eigenvalues --- 0.31960 0.31997 0.32054 0.32076 0.32097 Eigenvalues --- 0.32376 0.32799 0.33187 0.33193 0.33198 Eigenvalues --- 0.33253 0.33273 0.33380 0.33676 0.33688 Eigenvalues --- 0.33688 0.33942 0.34290 0.36532 0.36633 Eigenvalues --- 0.43613 0.44617 0.48181 0.49966 0.50221 Eigenvalues --- 0.50374 0.51484 0.52176 0.52821 0.53100 Eigenvalues --- 0.53430 0.54657 0.55056 0.55364 0.55701 Eigenvalues --- 0.56366 0.56563 0.57214 0.57380 0.57929 Eigenvalues --- 0.99314 0.99703 RFO step: Lambda=-7.66127881D-04 EMin= 1.67646413D-06 Quartic linear search produced a step of -0.99152. Iteration 1 RMS(Cart)= 0.24635103 RMS(Int)= 0.01775355 Iteration 2 RMS(Cart)= 0.04162961 RMS(Int)= 0.00087546 Iteration 3 RMS(Cart)= 0.00166011 RMS(Int)= 0.00032853 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00032853 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88164 0.02057 0.06523 0.00526 0.07050 2.95214 R2 2.93655 -0.01305 -0.06798 0.00456 -0.06341 2.87313 R3 2.92638 -0.00702 -0.01298 0.00121 -0.01178 2.91460 R4 2.09578 -0.00704 -0.02645 0.00216 -0.02430 2.07148 R5 2.84518 0.01019 0.03255 -0.00873 0.02406 2.86925 R6 2.09577 -0.00933 -0.03163 -0.00429 -0.03592 2.05985 R7 2.79850 0.04478 0.10582 -0.00119 0.10463 2.90313 R8 2.60903 -0.02053 -0.04564 -0.00257 -0.04813 2.56090 R9 2.76530 -0.00519 0.01820 0.01153 0.02973 2.79503 R10 2.04163 0.00578 0.01126 -0.00067 0.01059 2.05222 R11 2.68547 0.01301 0.04905 0.00727 0.05616 2.74163 R12 2.59274 -0.00242 -0.03170 -0.00200 -0.03388 2.55886 R13 2.08029 -0.01243 -0.02738 -0.00020 -0.02759 2.05271 R14 2.75290 0.01063 0.02766 0.01306 0.04072 2.79362 R15 2.71118 -0.01156 -0.04563 -0.00290 -0.04852 2.66266 R16 2.73527 -0.03021 -0.07118 -0.00499 -0.07615 2.65912 R17 2.64970 -0.01049 -0.01956 -0.00079 -0.02036 2.62934 R18 2.08075 -0.01319 -0.02862 0.00042 -0.02820 2.05255 R19 2.65043 -0.00888 -0.01010 0.00036 -0.00976 2.64067 R20 2.08038 -0.00933 -0.02586 -0.00057 -0.02643 2.05395 R21 2.65720 -0.01134 -0.01954 -0.00233 -0.02188 2.63533 R22 2.07968 -0.00908 -0.02610 -0.00039 -0.02649 2.05319 R23 2.64661 -0.00849 -0.01332 0.00186 -0.01146 2.63515 R24 2.08543 -0.01128 -0.03116 -0.00046 -0.03162 2.05381 R25 2.02789 0.00984 0.02400 -0.00267 0.02133 2.04922 R26 2.70883 -0.01625 -0.04342 -0.00523 -0.04865 2.66018 R27 2.75125 -0.03371 -0.08485 -0.00282 -0.08767 2.66359 R28 2.65012 -0.00959 -0.01566 0.00140 -0.01426 2.63586 R29 2.05653 -0.00158 -0.00436 -0.00019 -0.00455 2.05198 R30 2.64691 -0.00712 -0.00973 -0.00243 -0.01217 2.63474 R31 2.08244 -0.01020 -0.02812 -0.00056 -0.02868 2.05376 R32 2.64600 -0.00252 -0.00525 0.00039 -0.00487 2.64113 R33 2.08080 -0.00951 -0.02712 -0.00055 -0.02767 2.05313 R34 2.64536 -0.01039 -0.01544 -0.00099 -0.01642 2.62894 R35 2.08404 -0.01073 -0.02950 -0.00059 -0.03009 2.05395 R36 2.04323 0.00433 0.00844 -0.00009 0.00835 2.05157 R37 2.28228 0.00693 0.01148 -0.00074 0.01074 2.29303 R38 2.57174 -0.00956 -0.03138 -0.00110 -0.03248 2.53926 R39 2.69139 0.00682 0.02430 0.00327 0.02757 2.71896 R40 2.10998 -0.01364 -0.04342 -0.00141 -0.04483 2.06514 R41 2.09068 -0.01039 -0.03002 -0.00125 -0.03127 2.05941 R42 2.10718 -0.01276 -0.04068 -0.00117 -0.04185 2.06532 R43 2.33748 -0.03241 -0.05430 0.00267 -0.05164 2.28585 R44 2.57018 -0.01471 -0.01092 -0.00374 -0.01466 2.55552 R45 2.69823 0.00286 0.01733 0.00335 0.02068 2.71891 R46 2.08624 -0.00924 -0.02539 -0.00109 -0.02648 2.05976 R47 2.11123 -0.01476 -0.04457 -0.00132 -0.04589 2.06534 R48 2.10312 -0.01224 -0.03630 -0.00180 -0.03810 2.06503 A1 1.95237 0.00157 0.01652 -0.00730 0.00909 1.96146 A2 1.98179 -0.00237 -0.08501 0.02821 -0.05724 1.92455 A3 1.84600 -0.00041 0.01597 -0.00207 0.01456 1.86057 A4 1.88195 0.00215 0.05321 -0.00419 0.04921 1.93117 A5 1.93637 0.00005 0.00617 -0.00711 -0.00076 1.93561 A6 1.86384 -0.00118 -0.01057 -0.00797 -0.01801 1.84583 A7 2.02938 -0.01692 -0.07957 0.00693 -0.07319 1.95619 A8 1.84880 0.00096 0.01051 -0.00808 0.00220 1.85100 A9 1.81361 0.01737 0.10222 -0.01738 0.08500 1.89861 A10 1.89483 0.00716 0.03468 -0.00149 0.03315 1.92798 A11 1.98613 0.00191 0.00176 0.01541 0.01707 2.00320 A12 1.88139 -0.01072 -0.06885 0.00283 -0.06550 1.81589 A13 1.97922 0.01361 0.06942 0.00458 0.07434 2.05356 A14 2.08341 0.00189 -0.00589 -0.00479 -0.01083 2.07258 A15 2.21915 -0.01549 -0.06301 0.00008 -0.06309 2.15606 A16 2.07236 0.00186 0.01715 0.01206 0.02938 2.10173 A17 2.16773 -0.00439 -0.02315 -0.00753 -0.03063 2.13710 A18 2.04011 0.00277 0.00803 -0.00556 0.00261 2.04272 A19 2.17620 -0.00287 -0.03671 0.00205 -0.03481 2.14139 A20 2.06713 -0.00585 -0.01772 -0.00723 -0.02485 2.04228 A21 2.03985 0.00874 0.05397 0.00518 0.05924 2.09909 A22 1.98239 0.00541 0.05554 0.00118 0.05685 2.03924 A23 2.22588 -0.03651 -0.13834 0.00848 -0.12983 2.09605 A24 2.07439 0.03100 0.08158 -0.00913 0.07260 2.14699 A25 2.02257 0.03333 0.09055 -0.00553 0.08500 2.10756 A26 2.23746 -0.03537 -0.11745 0.00343 -0.11404 2.12342 A27 2.02315 0.00204 0.02689 0.00209 0.02901 2.05217 A28 2.12904 -0.00052 -0.01258 -0.00008 -0.01264 2.11640 A29 2.07039 0.00372 0.01196 0.00370 0.01566 2.08605 A30 2.08341 -0.00322 0.00056 -0.00369 -0.00314 2.08027 A31 2.09930 -0.00011 0.00159 -0.00039 0.00118 2.10048 A32 2.08039 0.00087 0.00590 0.00064 0.00655 2.08694 A33 2.10340 -0.00076 -0.00749 -0.00022 -0.00771 2.09569 A34 2.09200 -0.00471 -0.01014 -0.00090 -0.01107 2.08093 A35 2.09673 0.00231 0.00421 -0.00055 0.00367 2.10040 A36 2.09443 0.00239 0.00591 0.00148 0.00740 2.10183 A37 2.10074 0.00156 0.00013 0.00102 0.00116 2.10190 A38 2.10057 -0.00095 -0.00440 0.00056 -0.00384 2.09673 A39 2.08187 -0.00061 0.00427 -0.00158 0.00269 2.08456 A40 2.12194 0.00172 -0.00593 -0.00156 -0.00752 2.11442 A41 2.10824 -0.00492 -0.01355 0.00305 -0.01057 2.09768 A42 2.05287 0.00319 0.01951 -0.00183 0.01760 2.07046 A43 2.09164 0.00672 0.02444 -0.00276 0.02166 2.11330 A44 2.20142 -0.02108 -0.08589 0.00208 -0.08383 2.11759 A45 1.99007 0.01436 0.06149 0.00075 0.06223 2.05230 A46 2.14692 -0.00592 -0.03327 0.00077 -0.03251 2.11440 A47 2.08433 0.00294 0.01238 0.00312 0.01550 2.09983 A48 2.05190 0.00297 0.02088 -0.00391 0.01697 2.06887 A49 2.10379 -0.00192 -0.00164 -0.00060 -0.00226 2.10154 A50 2.08252 0.00054 0.00204 0.00007 0.00212 2.08463 A51 2.09687 0.00138 -0.00040 0.00053 0.00014 2.09701 A52 2.08224 -0.00225 -0.00036 -0.00069 -0.00108 2.08116 A53 2.10287 0.00073 -0.00213 0.00065 -0.00147 2.10140 A54 2.09794 0.00153 0.00254 0.00010 0.00264 2.10059 A55 2.10173 0.00069 -0.00069 0.00019 -0.00051 2.10123 A56 2.09489 0.00069 0.00101 -0.00054 0.00047 2.09536 A57 2.08643 -0.00138 -0.00031 0.00042 0.00010 2.08653 A58 2.14119 -0.00495 -0.02545 -0.00017 -0.02561 2.11558 A59 2.09833 -0.00189 -0.01435 0.00301 -0.01135 2.08698 A60 2.04316 0.00684 0.03986 -0.00274 0.03710 2.08026 A61 2.13420 0.00529 0.01400 -0.00371 0.00841 2.14261 A62 1.90912 0.02894 0.06698 0.00364 0.06876 1.97787 A63 2.23273 -0.03307 -0.07415 0.00439 -0.07161 2.16112 A64 2.00804 0.00137 0.00684 -0.00440 0.00244 2.01048 A65 1.94095 -0.00153 -0.01291 0.00053 -0.01241 1.92854 A66 1.86371 -0.00212 -0.02164 -0.00490 -0.02658 1.83713 A67 1.92224 0.00336 0.00685 -0.00212 0.00470 1.92694 A68 1.92027 0.00071 0.01087 0.00160 0.01243 1.93270 A69 1.88959 0.00031 0.01194 0.00316 0.01508 1.90468 A70 1.92745 -0.00076 0.00432 0.00167 0.00596 1.93341 A71 2.11068 0.01742 0.10058 -0.01883 0.08266 2.19335 A72 2.07554 -0.03404 -0.16172 0.02196 -0.13884 1.93671 A73 2.09140 0.01700 0.06661 -0.00603 0.06152 2.15291 A74 2.03862 -0.00773 -0.02350 -0.00254 -0.02604 2.01258 A75 1.86372 -0.00491 -0.02055 -0.00423 -0.02478 1.83894 A76 1.92252 0.00163 0.00604 0.00057 0.00659 1.92911 A77 1.89841 0.00693 0.03063 -0.00137 0.02925 1.92766 A78 1.93310 0.00020 -0.00145 0.00013 -0.00133 1.93177 A79 1.93961 -0.00119 -0.00896 0.00112 -0.00782 1.93179 A80 1.90593 -0.00247 -0.00531 0.00357 -0.00175 1.90418 D1 -0.82474 -0.00090 0.02393 0.00382 0.02735 -0.79739 D2 -2.93089 -0.00021 0.02133 0.00740 0.02826 -2.90263 D3 1.37202 0.00406 0.04959 0.01471 0.06457 1.43659 D4 1.31023 0.00137 0.04240 0.01381 0.05589 1.36612 D5 -0.79593 0.00207 0.03981 0.01739 0.05680 -0.73912 D6 -2.77620 0.00633 0.06807 0.02470 0.09311 -2.68309 D7 -2.93484 -0.00159 -0.00413 0.01795 0.01345 -2.92140 D8 1.24219 -0.00090 -0.00673 0.02153 0.01436 1.25655 D9 -0.73809 0.00337 0.02154 0.02884 0.05067 -0.68742 D10 0.58873 0.00377 -0.00329 -0.00024 -0.00360 0.58512 D11 -2.58850 0.00101 -0.02888 0.01744 -0.01229 -2.60079 D12 -1.60231 0.00416 0.05575 -0.02819 0.02761 -1.57470 D13 1.50365 0.00140 0.03016 -0.01051 0.01892 1.52257 D14 2.64554 0.00429 0.03226 -0.01220 0.02025 2.66579 D15 -0.53169 0.00153 0.00667 0.00548 0.01157 -0.52012 D16 -1.97247 0.00011 0.03955 -0.21653 -0.17742 -2.14989 D17 1.28245 -0.00480 -0.08191 -0.18678 -0.26875 1.01370 D18 0.20100 0.00211 0.03957 -0.20964 -0.16999 0.03101 D19 -2.82726 -0.00280 -0.08189 -0.17988 -0.26132 -3.08858 D20 2.28306 0.00266 0.06991 -0.22449 -0.15477 2.12828 D21 -0.74521 -0.00224 -0.05155 -0.19473 -0.24610 -0.99131 D22 0.53154 0.00307 0.00615 -0.01574 -0.00961 0.52192 D23 -2.66304 0.00276 0.01543 -0.01806 -0.00267 -2.66570 D24 2.61290 -0.00148 -0.00787 -0.02276 -0.03096 2.58194 D25 -0.58167 -0.00178 0.00141 -0.02508 -0.02401 -0.60569 D26 -1.57534 -0.00880 -0.06997 -0.01031 -0.07995 -1.65528 D27 1.51327 -0.00910 -0.06070 -0.01263 -0.07300 1.44028 D28 1.65841 -0.00070 -0.03705 -0.24725 -0.28431 1.37410 D29 -1.60191 0.00661 0.10356 -0.21115 -0.10732 -1.70923 D30 -2.40086 -0.00803 -0.05997 -0.24137 -0.30105 -2.70191 D31 0.62201 -0.00072 0.08065 -0.20527 -0.12407 0.49794 D32 -0.29834 -0.00528 -0.06260 -0.23153 -0.29482 -0.59316 D33 2.72453 0.00203 0.07802 -0.19543 -0.11784 2.60669 D34 3.05075 -0.00168 0.00776 0.01335 0.02129 3.07204 D35 -0.00511 -0.00516 -0.02988 0.02835 -0.00127 -0.00638 D36 -0.03291 -0.00209 -0.00432 0.01605 0.01178 -0.02114 D37 -3.08877 -0.00557 -0.04195 0.03105 -0.01078 -3.09955 D38 -0.38973 0.00034 -0.01408 0.05970 0.04562 -0.34411 D39 2.74004 0.00097 -0.00923 0.06763 0.05820 2.79824 D40 2.69085 0.00106 0.00036 0.05715 0.05772 2.74857 D41 -0.46257 0.00169 0.00521 0.06508 0.07030 -0.39227 D42 -0.22369 -0.00246 -0.00494 -0.02495 -0.02976 -0.25344 D43 2.91369 0.00331 0.03172 -0.02554 0.00590 2.91959 D44 3.00219 -0.00585 -0.04220 -0.01101 -0.05288 2.94932 D45 -0.14362 -0.00008 -0.00554 -0.01159 -0.01722 -0.16084 D46 -0.09945 0.00197 0.02211 0.00657 0.02916 -0.07029 D47 3.07441 0.00592 0.05374 -0.00981 0.04263 3.11703 D48 3.04630 -0.00369 -0.01531 0.00717 -0.00743 3.03888 D49 -0.06303 0.00027 0.01632 -0.00920 0.00604 -0.05699 D50 2.70569 -0.00244 0.02974 0.00109 0.03102 2.73671 D51 -0.43236 -0.00060 0.03244 0.00460 0.03714 -0.39522 D52 -0.47320 -0.00587 0.00144 0.01980 0.02115 -0.45204 D53 2.67195 -0.00404 0.00414 0.02331 0.02727 2.69921 D54 3.12421 0.00052 0.00087 0.01140 0.01252 3.13674 D55 -0.04585 -0.00052 -0.00137 0.00903 0.00786 -0.03798 D56 -0.02048 -0.00118 -0.00203 0.00834 0.00635 -0.01413 D57 3.09264 -0.00221 -0.00428 0.00597 0.00169 3.09433 D58 -3.12456 -0.00067 0.00005 -0.01277 -0.01261 -3.13717 D59 -0.00095 -0.00111 0.00204 -0.03543 -0.03316 -0.03411 D60 0.02058 0.00111 0.00253 -0.00925 -0.00679 0.01379 D61 -3.13899 0.00068 0.00452 -0.03191 -0.02734 3.11685 D62 0.00820 0.00047 0.00024 -0.00139 -0.00103 0.00716 D63 3.13498 0.00002 -0.00005 0.00058 0.00059 3.13557 D64 -3.10472 0.00140 0.00231 0.00087 0.00331 -3.10141 D65 0.02206 0.00095 0.00202 0.00284 0.00494 0.02700 D66 0.00522 0.00026 0.00060 -0.00522 -0.00460 0.00063 D67 3.13850 -0.00025 -0.00171 -0.00217 -0.00389 3.13461 D68 -3.12136 0.00071 0.00078 -0.00722 -0.00635 -3.12771 D69 0.01191 0.00019 -0.00153 -0.00417 -0.00565 0.00627 D70 -0.00504 -0.00036 -0.00019 0.00429 0.00409 -0.00095 D71 -3.14122 -0.00042 -0.00312 0.00509 0.00197 -3.13924 D72 -3.13832 0.00016 0.00213 0.00126 0.00340 -3.13493 D73 0.00868 0.00010 -0.00080 0.00205 0.00128 0.00997 D74 -0.00844 -0.00037 -0.00121 0.00321 0.00193 -0.00651 D75 -3.13260 0.00013 -0.00285 0.02514 0.02245 -3.11016 D76 3.12779 -0.00031 0.00168 0.00243 0.00401 3.13181 D77 0.00363 0.00019 0.00003 0.02436 0.02452 0.02816 D78 -3.12175 0.00004 0.00114 -0.00104 0.00038 -3.12137 D79 0.00973 -0.00005 -0.00003 -0.00353 -0.00336 0.00637 D80 0.03030 -0.00028 -0.00259 -0.00806 -0.01080 0.01950 D81 -3.12141 -0.00038 -0.00376 -0.01055 -0.01454 -3.13595 D82 3.12427 -0.00022 -0.00214 0.00149 -0.00050 3.12377 D83 -0.05251 0.00013 0.00091 0.00460 0.00563 -0.04688 D84 -0.02855 0.00035 0.00236 0.00899 0.01145 -0.01709 D85 3.07785 0.00070 0.00541 0.01211 0.01758 3.09544 D86 -0.01381 0.00024 0.00169 0.00243 0.00403 -0.00979 D87 3.13082 0.00013 0.00039 0.00212 0.00242 3.13324 D88 3.13772 0.00033 0.00288 0.00483 0.00770 -3.13776 D89 -0.00083 0.00022 0.00159 0.00452 0.00609 0.00526 D90 -0.00715 0.00023 0.00119 0.00305 0.00415 -0.00300 D91 -3.13181 -0.00010 -0.00234 -0.00139 -0.00374 -3.13555 D92 3.13138 0.00034 0.00251 0.00337 0.00578 3.13715 D93 0.00672 0.00002 -0.00103 -0.00108 -0.00212 0.00461 D94 0.00875 -0.00013 -0.00125 -0.00212 -0.00335 0.00540 D95 -3.11557 -0.00033 -0.00232 -0.00631 -0.00852 -3.12409 D96 3.13345 0.00019 0.00224 0.00231 0.00450 3.13795 D97 0.00913 -0.00001 0.00117 -0.00187 -0.00068 0.00846 D98 0.01020 -0.00030 -0.00118 -0.00426 -0.00527 0.00493 D99 -3.09725 -0.00048 -0.00321 -0.00739 -0.01047 -3.10771 D100 3.13460 -0.00008 -0.00010 -0.00011 -0.00012 3.13448 D101 0.02716 -0.00026 -0.00213 -0.00324 -0.00532 0.02184 D102 -3.08373 -0.00665 -0.08258 -0.03177 -0.11385 3.08560 D103 -0.06943 0.00492 0.06668 0.00622 0.07241 0.00298 D104 1.04728 0.00089 0.00600 -0.00396 0.00202 1.04930 D105 -3.14076 -0.00044 -0.00113 -0.00476 -0.00588 3.13654 D106 -1.04753 -0.00073 -0.00504 -0.00686 -0.01188 -1.05941 D107 3.10573 0.00243 0.08466 -0.05526 0.02996 3.13569 D108 0.07619 -0.00250 -0.03519 -0.02496 -0.06070 0.01549 D109 3.14067 0.00043 0.00261 -0.00399 -0.00140 3.13927 D110 -1.04231 -0.00136 -0.00805 -0.00605 -0.01411 -1.05642 D111 1.04604 0.00086 0.00864 -0.00218 0.00649 1.05253 Item Value Threshold Converged? Maximum Force 0.044784 0.000450 NO RMS Force 0.009565 0.000300 NO Maximum Displacement 1.107619 0.001800 NO RMS Displacement 0.252969 0.001200 NO Predicted change in Energy=-2.707949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069507 0.055185 -0.164911 2 6 0 0.035780 0.054384 1.396932 3 6 0 1.429292 0.006411 1.997914 4 6 0 2.438591 0.571838 1.292155 5 1 0 3.440570 0.620430 1.708144 6 6 0 2.228910 1.201206 0.001892 7 6 0 1.097377 1.027552 -0.721319 8 6 0 0.863631 1.689145 -2.022505 9 6 0 1.501316 2.905569 -2.337166 10 6 0 1.293395 3.534392 -3.560810 11 6 0 0.433412 2.970827 -4.507118 12 6 0 -0.214021 1.771875 -4.210261 13 6 0 -0.005445 1.141343 -2.984106 14 1 0 -0.500659 0.195238 -2.795494 15 1 0 -0.884331 1.319441 -4.936340 16 1 0 0.266088 3.465245 -5.460029 17 1 0 1.795082 4.475035 -3.772620 18 1 0 2.144091 3.379066 -1.600698 19 1 0 3.040807 1.807861 -0.388907 20 6 0 1.606080 -0.595662 3.337276 21 6 0 0.517835 -0.740458 4.218412 22 6 0 0.687465 -1.286108 5.490837 23 6 0 1.945658 -1.712680 5.913804 24 6 0 3.035036 -1.590724 5.046775 25 6 0 2.867416 -1.044016 3.778556 26 1 0 3.720377 -0.987664 3.109295 27 1 0 4.018602 -1.934009 5.356796 28 1 0 2.076592 -2.142842 6.902863 29 1 0 -0.170610 -1.377855 6.151465 30 1 0 -0.474642 -0.414802 3.921711 31 1 0 -0.534395 -0.828613 1.685680 32 6 0 -0.830767 1.229981 1.873581 33 8 0 -2.043688 1.195479 1.870010 34 8 0 -0.114307 2.311988 2.222184 35 6 0 -0.889155 3.461825 2.606455 36 1 0 -1.517314 3.228827 3.469820 37 1 0 -0.157747 4.229738 2.857448 38 1 0 -1.524375 3.787207 1.778747 39 6 0 0.326897 -1.370328 -0.694508 40 8 0 1.234150 -1.698606 -1.424098 41 8 0 -0.622585 -2.227958 -0.256632 42 6 0 -0.476412 -3.587826 -0.703280 43 1 0 -1.312532 -4.128778 -0.260187 44 1 0 -0.517889 -3.639506 -1.794199 45 1 0 0.475518 -4.001621 -0.361613 46 1 0 -0.940247 0.319398 -0.499867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562208 0.000000 3 C 2.555231 1.518340 0.000000 4 C 2.828874 2.460129 1.355171 0.000000 5 H 3.897680 3.465525 2.122788 1.085989 0.000000 6 C 2.450349 2.840978 2.459884 1.450810 2.171801 7 C 1.520396 2.561452 2.923547 2.461830 3.399794 8 C 2.598291 3.879476 4.394922 3.836123 4.658381 9 C 3.859204 4.921437 5.215671 4.415513 5.034591 10 C 5.013473 6.186377 6.585175 5.799954 6.392450 11 C 5.242915 6.597087 7.217685 6.588433 7.293617 12 C 4.403665 5.869650 6.660238 6.225192 7.050488 13 C 3.022121 4.514053 5.307265 4.958231 5.844963 14 H 2.695305 4.228953 5.170795 5.048751 5.999736 15 H 5.027393 6.523596 7.427030 7.098934 7.958804 16 H 6.301224 7.661914 8.302860 7.660519 8.339845 17 H 5.960557 7.025779 7.307630 6.426585 6.899593 18 H 4.172957 4.948159 4.983548 4.041764 4.498818 19 H 3.456974 3.910766 3.396927 2.171724 2.442831 20 C 3.879430 2.579407 1.479066 2.497729 2.738303 21 C 4.477452 2.970674 2.513798 3.738235 4.086055 22 C 5.845377 4.356796 3.797555 4.913994 5.052054 23 C 6.602732 5.212704 4.307680 5.178962 5.036441 24 C 6.218123 5.002327 3.798001 4.373739 4.024937 25 C 4.958576 3.859635 2.518390 2.996176 2.717626 26 H 5.013663 4.194557 2.733574 2.716067 2.151158 27 H 7.074001 5.957944 4.663887 5.029613 4.491318 28 H 7.668973 6.269608 5.394146 6.243442 6.039968 29 H 6.481347 4.969858 4.661315 5.849967 6.064393 30 H 4.149393 2.618239 2.739230 4.046597 4.615244 31 H 2.137869 1.090026 2.156576 3.309798 4.230907 32 C 2.519145 1.536270 2.573023 3.385248 4.317782 33 O 3.147502 2.418696 3.673123 4.562200 5.516699 34 O 3.290162 2.408390 2.783645 3.226509 3.970234 35 C 4.494964 3.732172 4.205402 4.599272 5.256140 36 H 5.079495 4.097079 4.607923 5.239370 5.872635 37 H 5.158797 4.427657 4.592818 4.750931 5.224547 38 H 4.499584 4.063722 4.802770 5.126448 5.889325 39 C 1.542339 2.547288 3.218668 3.489711 4.408040 40 O 2.453106 3.530903 3.828228 3.739468 4.478523 41 O 2.387498 2.894271 3.779627 4.428137 5.336937 42 C 3.722821 4.235436 4.883308 5.457270 6.234351 43 H 4.407341 4.697109 5.451275 6.210996 7.001521 44 H 4.080484 4.912706 5.609308 6.000147 6.788436 45 H 4.081815 4.442638 4.747776 5.244533 5.868458 46 H 1.096178 2.149583 3.457106 3.832964 4.915028 6 7 8 9 10 6 C 0.000000 7 C 1.354089 0.000000 8 C 2.490031 1.478319 0.000000 9 C 2.984198 2.510194 1.409021 0.000000 10 C 4.360251 3.792806 2.440495 1.391386 0.000000 11 C 5.165902 4.306906 2.828621 2.419373 1.397382 12 C 4.902632 3.800854 2.440175 2.781389 2.408435 13 C 3.729894 2.519795 1.407145 2.408600 2.783210 14 H 4.035825 2.747483 2.165769 3.400567 3.867077 15 H 5.838868 4.666772 3.417965 3.868179 3.397143 16 H 6.229857 5.393399 3.915119 3.404599 2.160365 17 H 5.015287 4.656432 3.419310 2.147103 1.086904 18 H 2.705284 2.720025 2.161789 1.086161 2.142393 19 H 1.086246 2.120448 2.724487 2.714905 4.011898 20 C 3.839458 4.400659 5.873570 6.668500 8.046037 21 C 4.947411 5.278511 6.706087 7.565471 8.910226 22 C 6.220234 6.641682 8.082913 8.916846 10.273105 23 C 6.597095 7.228646 8.702195 9.465948 10.850139 24 C 5.821989 6.624259 8.089948 8.780178 10.168119 25 C 4.439809 5.260543 6.718455 7.407261 8.792364 26 H 4.083085 5.061110 6.454586 7.053044 8.416029 27 H 6.458140 7.365317 8.805406 9.431611 10.809896 28 H 7.670023 8.314951 9.788646 10.544929 11.930332 29 H 7.087065 7.391139 8.791469 9.654010 10.981883 30 H 5.028484 5.109732 6.446028 7.355461 8.643507 31 H 3.819837 3.449880 4.695127 5.854188 7.064155 32 C 3.586875 3.239170 4.273325 5.096724 6.273355 33 O 4.663153 4.075473 4.883430 5.761232 6.789731 34 O 3.413825 3.432516 4.400191 4.873423 6.076094 35 C 4.649352 4.576688 5.257560 5.519345 6.542473 36 H 5.492901 5.408130 6.181032 6.552687 7.577810 37 H 4.798160 4.963557 5.595692 5.611589 6.616899 38 H 4.892010 4.554076 4.955195 5.183901 6.042732 39 C 3.273440 2.518767 3.378170 4.728729 5.762472 40 O 3.381110 2.818607 3.460091 4.701436 5.652727 41 O 4.467329 3.711139 4.546520 5.932341 6.913266 42 C 5.545346 4.876356 5.602008 6.981773 7.875512 43 H 6.404625 5.710346 6.456755 7.855801 8.741233 44 H 5.848362 5.053868 5.509559 6.870953 7.607002 45 H 5.502357 5.080225 5.940877 7.257020 8.227714 46 H 3.327597 2.168510 2.729215 4.003146 4.969378 11 12 13 14 15 11 C 0.000000 12 C 1.394554 0.000000 13 C 2.420573 1.394464 0.000000 14 H 3.392055 2.137641 1.084401 0.000000 15 H 2.155865 1.086831 2.148342 2.448317 0.000000 16 H 1.086502 2.158687 3.406529 4.287259 2.490419 17 H 2.157840 3.396336 3.870033 4.953974 4.300147 18 H 3.397111 3.866985 3.397312 4.308016 4.953776 19 H 5.011054 5.019756 4.056964 4.575390 6.026973 20 C 8.696523 8.116853 6.750857 6.532591 8.849999 21 C 9.482386 8.825529 7.462659 7.148968 9.487821 22 C 10.869460 10.211525 8.842924 8.501136 10.862111 23 C 11.524658 10.922592 9.545945 9.245350 11.615860 24 C 10.901975 10.370928 9.011313 8.785897 11.112744 25 C 9.523431 9.013639 7.665685 7.489848 9.778085 26 H 9.191493 8.756166 7.452782 7.354111 9.552922 27 H 11.584809 11.098524 9.758145 9.561237 11.856320 28 H 12.611000 12.003059 10.624166 10.303736 12.685471 29 H 11.527414 10.829960 9.477990 9.090194 11.433469 30 H 9.128647 8.424870 7.094508 6.744900 9.035513 31 H 7.329607 6.451921 5.095824 4.596774 6.970490 32 C 6.733648 6.138987 4.928097 4.793739 6.810719 33 O 7.067931 6.375704 5.264961 5.014813 6.905496 34 O 6.783625 6.455851 5.337389 5.459578 7.267912 35 C 7.252116 7.055448 6.117186 6.324759 7.841147 36 H 8.216048 7.924956 6.949569 7.034942 8.643492 37 H 7.494742 7.483098 6.609473 6.953454 8.351100 38 H 6.634117 6.453433 5.656193 5.905414 7.182751 39 C 5.778665 4.746214 3.414850 2.747724 5.166727 40 O 5.652415 4.680186 3.469227 2.911518 5.092388 41 O 6.797729 5.638862 4.378603 3.511775 5.878113 42 C 7.636288 6.410472 5.271529 4.323138 6.493571 43 H 8.455125 7.185229 6.074734 5.077799 7.192556 44 H 7.208426 5.934031 4.953281 3.963351 5.882047 45 H 8.111844 6.972862 5.793002 4.948770 7.147798 46 H 4.997507 4.050200 2.778650 2.340633 4.548132 16 17 18 19 20 16 H 0.000000 17 H 2.490954 0.000000 18 H 4.292873 2.457682 0.000000 19 H 6.013507 4.484993 2.177435 0.000000 20 C 9.781570 8.734890 6.361722 4.660451 0.000000 21 C 10.555735 9.627529 7.312813 5.838382 1.407709 22 C 11.944638 10.964909 8.612519 7.048564 2.440983 23 C 12.609359 11.495099 9.079262 7.301899 2.828699 24 C 11.984274 10.775557 8.347544 6.410698 2.440174 25 C 10.604330 9.414355 7.001659 5.052822 1.409510 26 H 10.256404 8.994920 6.613399 4.529259 2.162381 27 H 12.658476 11.373922 8.952613 6.926093 3.419048 28 H 13.695607 12.563497 10.139357 8.349111 3.915170 29 H 12.588610 11.687930 9.385210 7.952260 3.418788 30 H 10.179415 9.394939 7.193622 5.989995 2.168797 31 H 8.374911 7.959157 5.973201 4.902751 2.713608 32 C 7.744762 7.021755 5.053609 4.521270 3.378402 33 O 8.013512 7.571718 5.861003 5.597303 4.322253 34 O 7.777602 6.652985 4.566557 4.126340 3.557751 35 C 8.148789 6.994592 5.187251 5.210796 4.819077 36 H 9.109260 8.060889 6.256086 6.138842 4.939623 37 H 8.363283 6.916032 5.088926 5.160916 5.160020 38 H 7.463866 6.504581 5.004485 5.427469 5.606988 39 C 6.789451 6.767466 5.165280 4.190415 4.300198 40 O 6.625046 6.629030 5.161583 4.078105 4.901582 41 O 7.763867 7.945904 6.395290 5.452135 4.532937 42 C 8.539542 8.921337 7.497331 6.448495 5.442050 43 H 9.338072 9.798982 8.373347 7.362867 5.826057 44 H 8.033082 8.666588 7.508923 6.656798 6.333108 45 H 9.043882 9.232005 7.667725 6.350711 5.153689 46 H 5.996233 5.955019 4.481801 4.251661 4.695187 21 22 23 24 25 21 C 0.000000 22 C 1.394838 0.000000 23 C 2.420381 1.394243 0.000000 24 C 2.783062 2.408542 1.397626 0.000000 25 C 2.409596 2.782571 2.419924 1.391174 0.000000 26 H 3.398165 3.867734 3.397138 2.141775 1.085646 27 H 3.869864 3.396206 2.157856 1.086903 2.146661 28 H 3.406270 2.158121 1.086471 2.160674 3.405013 29 H 2.148702 1.086801 2.155731 3.397325 3.869334 30 H 1.085862 2.138183 3.392754 3.868644 3.403786 31 H 2.744029 4.022619 4.980890 4.961714 3.999856 32 C 3.346579 4.660501 5.717621 5.741948 4.740944 33 O 3.977971 5.169900 6.381578 6.606679 5.725106 34 O 3.701615 4.926787 5.836906 5.755679 4.751393 35 C 4.715635 5.774795 6.763891 6.847093 5.982328 36 H 4.522991 5.415736 6.510278 6.814598 6.130119 37 H 5.197258 6.170388 7.005567 6.990336 6.149190 38 H 5.533746 6.664112 7.706399 7.771125 6.828455 39 C 4.956812 6.196418 6.812296 6.351766 5.154515 40 O 5.767936 6.948766 7.372330 6.717666 5.492145 41 O 4.851726 5.969650 6.703407 6.473824 5.464849 42 C 5.772269 6.709665 7.291666 7.027220 6.143208 43 H 5.906675 6.719750 7.387252 7.314842 6.580210 44 H 6.754901 7.750039 8.318354 7.976196 7.018009 45 H 5.622599 6.455239 6.839695 6.450909 5.622243 46 H 5.050887 6.412147 7.320721 7.086373 5.887453 26 27 28 29 30 26 H 0.000000 27 H 2.456780 0.000000 28 H 4.292740 2.491051 0.000000 29 H 4.954475 4.300034 2.489924 0.000000 30 H 4.311193 4.955472 4.287446 2.447797 0.000000 31 H 4.489439 5.952207 5.980255 4.514115 2.274784 32 C 5.211319 6.757218 6.717317 5.053405 2.650843 33 O 6.287002 7.661771 7.310999 5.334916 3.043745 34 O 5.136095 6.703373 6.823071 5.390488 3.233205 35 C 6.426398 7.795221 7.659443 6.042011 4.114602 36 H 6.733660 7.801404 7.318249 5.497849 3.816726 37 H 6.505733 7.853688 7.871940 6.503523 4.775440 38 H 7.216452 8.732660 8.624907 6.901537 4.832299 39 C 5.111855 7.110886 7.834428 6.864030 4.781734 40 O 5.219044 7.334106 8.381249 7.711380 5.757239 41 O 5.632861 7.289554 7.651874 6.480020 4.557189 42 C 6.237757 7.724298 8.152252 7.208676 5.608799 43 H 6.822769 8.049130 8.169418 7.069713 5.655435 44 H 7.002815 8.638588 9.198381 8.268569 6.562942 45 H 5.626745 7.037661 7.667536 7.051370 5.667005 46 H 6.037871 7.998033 8.364470 6.907475 4.506238 31 32 33 34 35 31 H 0.000000 32 C 2.088289 0.000000 33 O 2.531579 1.213417 0.000000 34 O 3.213671 1.343718 2.256796 0.000000 35 C 4.402447 2.349817 2.647946 1.438812 0.000000 36 H 4.540055 2.648530 2.640258 2.089406 1.092827 37 H 5.205940 3.227924 3.706552 2.020696 1.089791 38 H 4.721707 2.651319 2.644819 2.088349 1.092923 39 C 2.588547 3.833651 4.333566 4.718178 5.977026 40 O 3.681761 4.869825 5.474587 5.585568 6.883592 41 O 2.395521 4.066754 4.273414 5.197498 6.375105 42 C 3.650171 5.475129 5.653157 6.595245 7.798864 43 H 3.909346 5.788036 5.781008 7.005810 8.124909 44 H 4.473360 6.104294 6.255523 7.191278 8.362565 45 H 3.908877 5.837134 6.191640 6.847303 8.147073 46 H 2.501851 2.544484 2.757066 3.473060 4.418902 36 37 38 39 40 36 H 0.000000 37 H 1.795896 0.000000 38 H 1.780890 1.796413 0.000000 39 C 6.472632 6.649211 6.012019 0.000000 40 O 7.469979 7.444077 6.925448 1.209618 0.000000 41 O 6.668095 7.184386 6.413907 1.352325 2.256249 42 C 8.060087 8.596199 7.851738 2.358533 2.648538 43 H 8.251621 8.995441 8.177099 3.238118 3.707562 44 H 8.711070 9.148361 8.302711 2.659351 2.640778 45 H 8.422033 8.861075 8.321452 2.656429 2.647315 46 H 4.955421 5.212928 4.190344 2.121018 3.107178 41 42 43 44 45 41 O 0.000000 42 C 1.438785 0.000000 43 H 2.022166 1.089981 0.000000 44 H 2.089866 1.092929 1.795560 0.000000 45 H 2.088716 1.092764 1.795433 1.780530 0.000000 46 H 2.578584 3.939914 4.470159 4.186478 4.549145 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.740228 0.557859 0.518578 2 6 0 -0.700987 -0.018085 0.696563 3 6 0 -1.427471 -0.158110 -0.629321 4 6 0 -0.679872 -0.396539 -1.734190 5 1 0 -1.157082 -0.568476 -2.694441 6 6 0 0.765598 -0.511227 -1.686103 7 6 0 1.495708 -0.113260 -0.617403 8 6 0 2.965650 -0.254502 -0.548512 9 6 0 3.629206 -1.251867 -1.290331 10 6 0 5.012665 -1.390563 -1.237796 11 6 0 5.777417 -0.540846 -0.434172 12 6 0 5.137757 0.446590 0.314551 13 6 0 3.751282 0.585964 0.261708 14 1 0 3.287013 1.382401 0.832731 15 1 0 5.718397 1.116885 0.942853 16 1 0 6.857096 -0.653386 -0.388196 17 1 0 5.495693 -2.173200 -1.817040 18 1 0 3.049647 -1.946294 -1.891685 19 1 0 1.258568 -0.909315 -2.568393 20 6 0 -2.904809 -0.087757 -0.641963 21 6 0 -3.652902 -0.306921 0.530201 22 6 0 -5.047010 -0.264509 0.514813 23 6 0 -5.731719 0.009294 -0.668454 24 6 0 -5.005109 0.244508 -1.838954 25 6 0 -3.614728 0.199616 -1.825242 26 1 0 -3.068931 0.416609 -2.738286 27 1 0 -5.524863 0.475276 -2.765216 28 1 0 -6.817454 0.047836 -0.679110 29 1 0 -5.597137 -0.445566 1.434441 30 1 0 -3.150903 -0.526456 1.467697 31 1 0 -1.226678 0.680809 1.347220 32 6 0 -0.618892 -1.309137 1.525158 33 8 0 -0.494840 -1.307932 2.732217 34 8 0 -0.626388 -2.424036 0.775144 35 6 0 -0.478299 -3.654665 1.505761 36 1 0 -1.292610 -3.773118 2.224883 37 1 0 -0.511435 -4.441331 0.752300 38 1 0 0.475494 -3.668707 2.039206 39 6 0 0.683124 2.084494 0.306595 40 8 0 1.138808 2.682561 -0.640952 41 8 0 0.070413 2.694779 1.346268 42 6 0 -0.027308 4.126887 1.248188 43 1 0 -0.542081 4.444003 2.155108 44 1 0 0.967495 4.575988 1.191885 45 1 0 -0.598510 4.410667 0.360872 46 1 0 1.257153 0.409061 1.473699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3340494 0.1332022 0.1192344 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2275.2291353351 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.37D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999917 0.012008 0.000087 0.004626 Ang= 1.47 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999168 -0.040088 0.006311 -0.004015 Ang= -4.67 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27524753 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154116 -0.000786706 0.000630684 2 6 -0.000437875 -0.000069605 -0.001078256 3 6 0.000486168 -0.001514299 0.002561854 4 6 -0.000719978 0.001083398 -0.001878622 5 1 -0.000127233 0.000046124 0.000410470 6 6 0.001078396 -0.001200298 0.001802556 7 6 -0.000634629 0.000866258 -0.002404793 8 6 0.000221210 -0.001055642 0.002343762 9 6 -0.000091088 0.000931961 -0.000068991 10 6 -0.000044989 -0.000108734 -0.000254705 11 6 0.000217742 0.000306240 0.000119882 12 6 -0.000195245 -0.000375835 0.000343537 13 6 0.000364461 0.000182449 -0.000975079 14 1 -0.000391714 -0.000238429 0.000506028 15 1 0.000042333 -0.000028378 -0.000044665 16 1 -0.000017944 -0.000037158 -0.000044984 17 1 0.000008202 0.000066985 0.000038628 18 1 -0.000261911 -0.000158329 -0.000087847 19 1 -0.000267772 -0.000055269 -0.000250567 20 6 0.000173914 0.001124701 -0.002398370 21 6 -0.000285153 -0.000298582 0.000967817 22 6 -0.000265464 0.000162579 -0.000285528 23 6 0.000194974 -0.000022476 0.000135972 24 6 0.000031772 0.000060432 -0.000071237 25 6 0.000093024 -0.000275304 0.000266974 26 1 0.000012231 -0.000104913 -0.000003460 27 1 0.000046161 -0.000002770 -0.000033308 28 1 0.000001757 -0.000062426 0.000011921 29 1 -0.000035408 0.000022120 0.000017883 30 1 0.000062465 -0.000105099 -0.000046746 31 1 -0.000389580 -0.001090648 0.000215578 32 6 0.000838398 0.001753106 -0.004282706 33 8 -0.000106095 -0.000182854 0.001226997 34 8 -0.000957108 -0.000138080 0.001589653 35 6 0.000880709 -0.000310268 0.000084246 36 1 -0.000129737 0.000051598 0.000041842 37 1 -0.000133456 0.000398383 0.000149814 38 1 -0.000114198 -0.000000844 -0.000014476 39 6 0.001718534 -0.000061520 0.000171576 40 8 -0.000550883 0.000100073 -0.000238418 41 8 0.000053356 0.000986480 0.000003209 42 6 -0.000359846 0.000475372 0.000673488 43 1 -0.000096622 -0.000234684 0.000000111 44 1 0.000124229 0.000109948 -0.000086893 45 1 0.000148795 -0.000093590 -0.000116229 46 1 -0.000030788 -0.000115467 0.000351401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282706 RMS 0.000776665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395135 RMS 0.000432673 Search for a local minimum. Step number 15 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 15 DE= -4.39D-04 DEPred=-2.71D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-01 DXNew= 1.6971D+00 2.2954D+00 Trust test= 1.62D+00 RLast= 7.65D-01 DXMaxT set to 1.70D+00 ITU= 1 0 1 1 1 1 1 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00290 0.00847 0.01079 0.01319 Eigenvalues --- 0.01525 0.01526 0.01677 0.01892 0.02195 Eigenvalues --- 0.02215 0.02435 0.02590 0.02693 0.02700 Eigenvalues --- 0.02747 0.02758 0.02772 0.02779 0.02792 Eigenvalues --- 0.02795 0.02825 0.02830 0.02832 0.02837 Eigenvalues --- 0.02869 0.02870 0.02874 0.02875 0.02887 Eigenvalues --- 0.02888 0.02902 0.02903 0.04218 0.04915 Eigenvalues --- 0.05061 0.05239 0.05944 0.06131 0.06363 Eigenvalues --- 0.07227 0.10312 0.10399 0.10773 0.10780 Eigenvalues --- 0.12579 0.15074 0.15484 0.15798 0.15945 Eigenvalues --- 0.15976 0.15991 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16014 Eigenvalues --- 0.16032 0.16058 0.16088 0.16134 0.16352 Eigenvalues --- 0.17712 0.20852 0.21985 0.22000 0.22012 Eigenvalues --- 0.22027 0.22647 0.23042 0.23420 0.24135 Eigenvalues --- 0.24865 0.24926 0.24966 0.24994 0.25112 Eigenvalues --- 0.25303 0.25800 0.26656 0.27339 0.28921 Eigenvalues --- 0.29342 0.29467 0.31482 0.31937 0.31940 Eigenvalues --- 0.31962 0.32052 0.32074 0.32088 0.32192 Eigenvalues --- 0.32739 0.32953 0.33187 0.33193 0.33198 Eigenvalues --- 0.33253 0.33273 0.33370 0.33676 0.33688 Eigenvalues --- 0.33692 0.33942 0.34427 0.36411 0.39124 Eigenvalues --- 0.43630 0.44767 0.48015 0.50038 0.50153 Eigenvalues --- 0.50207 0.51612 0.52223 0.52825 0.53190 Eigenvalues --- 0.53413 0.54682 0.55024 0.55409 0.55690 Eigenvalues --- 0.56383 0.56563 0.57204 0.57387 0.57883 Eigenvalues --- 0.99332 0.99703 RFO step: Lambda=-7.41649998D-04 EMin= 5.54677291D-08 Quartic linear search produced a step of 0.10760. Iteration 1 RMS(Cart)= 0.11305460 RMS(Int)= 0.01681713 Iteration 2 RMS(Cart)= 0.03667407 RMS(Int)= 0.00125089 Iteration 3 RMS(Cart)= 0.00163406 RMS(Int)= 0.00003029 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00003024 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95214 -0.00152 0.00051 -0.00850 -0.00803 2.94412 R2 2.87313 -0.00062 0.00055 0.00024 0.00078 2.87391 R3 2.91460 -0.00115 0.00014 0.00397 0.00411 2.91871 R4 2.07148 -0.00011 0.00026 0.00287 0.00313 2.07461 R5 2.86925 0.00037 -0.00094 -0.00360 -0.00456 2.86469 R6 2.05985 0.00114 -0.00043 0.00066 0.00023 2.06008 R7 2.90313 0.00067 -0.00023 -0.00104 -0.00127 2.90186 R8 2.56090 0.00030 -0.00023 0.00340 0.00319 2.56409 R9 2.79503 -0.00150 0.00122 -0.00267 -0.00144 2.79359 R10 2.05222 0.00004 -0.00008 -0.00013 -0.00022 2.05200 R11 2.74163 -0.00108 0.00072 -0.00309 -0.00234 2.73929 R12 2.55886 0.00053 -0.00021 0.00282 0.00264 2.56149 R13 2.05271 -0.00014 0.00000 0.00062 0.00063 2.05334 R14 2.79362 -0.00186 0.00138 -0.00290 -0.00152 2.79210 R15 2.66266 0.00053 -0.00027 0.00125 0.00098 2.66364 R16 2.65912 0.00019 -0.00047 0.00207 0.00160 2.66072 R17 2.62934 0.00011 -0.00007 0.00135 0.00128 2.63062 R18 2.05255 -0.00028 0.00007 0.00068 0.00075 2.05330 R19 2.64067 -0.00006 0.00005 -0.00033 -0.00029 2.64038 R20 2.05395 0.00005 -0.00004 0.00083 0.00079 2.05474 R21 2.63533 0.00031 -0.00023 0.00158 0.00134 2.63667 R22 2.05319 0.00003 -0.00002 0.00078 0.00076 2.05395 R23 2.63515 -0.00033 0.00021 -0.00054 -0.00033 2.63483 R24 2.05381 0.00002 -0.00002 0.00087 0.00085 2.05466 R25 2.04922 0.00047 -0.00031 -0.00094 -0.00125 2.04797 R26 2.66018 0.00074 -0.00052 0.00179 0.00126 2.66145 R27 2.66359 0.00032 -0.00022 0.00247 0.00224 2.66583 R28 2.63586 -0.00021 0.00016 -0.00028 -0.00011 2.63575 R29 2.05198 -0.00008 -0.00002 0.00051 0.00049 2.05247 R30 2.63474 0.00024 -0.00025 0.00109 0.00084 2.63557 R31 2.05376 0.00004 -0.00003 0.00084 0.00080 2.05456 R32 2.64113 0.00005 0.00005 -0.00019 -0.00015 2.64098 R33 2.05313 0.00004 -0.00003 0.00075 0.00072 2.05385 R34 2.62894 -0.00006 -0.00009 0.00098 0.00089 2.62983 R35 2.05395 0.00003 -0.00004 0.00088 0.00085 2.05480 R36 2.05157 0.00001 -0.00002 -0.00013 -0.00015 2.05143 R37 2.29303 0.00011 -0.00009 -0.00051 -0.00060 2.29242 R38 2.53926 0.00024 -0.00009 0.00146 0.00137 2.54063 R39 2.71896 -0.00009 0.00033 -0.00114 -0.00082 2.71815 R40 2.06514 0.00010 -0.00011 0.00132 0.00121 2.06635 R41 2.05941 0.00023 -0.00011 0.00131 0.00120 2.06061 R42 2.06532 0.00008 -0.00009 0.00120 0.00111 2.06644 R43 2.28585 -0.00030 0.00034 0.00212 0.00246 2.28830 R44 2.55552 -0.00054 -0.00039 -0.00120 -0.00159 2.55393 R45 2.71891 -0.00041 0.00034 -0.00199 -0.00164 2.71726 R46 2.05976 0.00019 -0.00009 0.00109 0.00099 2.06076 R47 2.06534 0.00008 -0.00010 0.00141 0.00131 2.06665 R48 2.06503 0.00013 -0.00016 0.00115 0.00099 2.06601 A1 1.96146 0.00051 -0.00081 -0.00544 -0.00645 1.95501 A2 1.92455 -0.00063 0.00307 0.01100 0.01412 1.93867 A3 1.86057 -0.00035 -0.00017 -0.00485 -0.00495 1.85561 A4 1.93117 0.00029 -0.00048 0.00151 0.00110 1.93226 A5 1.93561 -0.00015 -0.00075 0.00397 0.00321 1.93882 A6 1.84583 0.00029 -0.00079 -0.00632 -0.00713 1.83870 A7 1.95619 0.00025 0.00076 -0.00477 -0.00413 1.95206 A8 1.85100 -0.00027 -0.00090 -0.00863 -0.00948 1.84151 A9 1.89861 -0.00013 -0.00195 -0.00387 -0.00578 1.89284 A10 1.92798 -0.00009 -0.00020 0.00048 0.00020 1.92818 A11 2.00320 -0.00019 0.00165 0.01075 0.01244 2.01564 A12 1.81589 0.00043 0.00042 0.00525 0.00556 1.82145 A13 2.05356 -0.00089 0.00047 -0.00403 -0.00368 2.04988 A14 2.07258 0.00095 -0.00053 0.00245 0.00198 2.07456 A15 2.15606 -0.00006 0.00005 0.00153 0.00163 2.15770 A16 2.10173 -0.00065 0.00130 -0.00086 0.00045 2.10219 A17 2.13710 0.00059 -0.00078 -0.00198 -0.00284 2.13426 A18 2.04272 0.00007 -0.00059 0.00242 0.00184 2.04456 A19 2.14139 -0.00003 0.00024 -0.00104 -0.00087 2.14052 A20 2.04228 0.00036 -0.00075 0.00289 0.00218 2.04446 A21 2.09909 -0.00033 0.00052 -0.00185 -0.00130 2.09779 A22 2.03924 -0.00046 0.00009 -0.00714 -0.00716 2.03208 A23 2.09605 -0.00086 0.00104 0.01127 0.01235 2.10840 A24 2.14699 0.00133 -0.00104 -0.00390 -0.00490 2.14208 A25 2.10756 0.00098 -0.00068 -0.00344 -0.00412 2.10344 A26 2.12342 -0.00082 0.00047 0.00376 0.00423 2.12765 A27 2.05217 -0.00015 0.00020 -0.00034 -0.00014 2.05203 A28 2.11640 -0.00005 0.00000 0.00012 0.00012 2.11652 A29 2.08605 -0.00009 0.00039 -0.00154 -0.00115 2.08490 A30 2.08027 0.00013 -0.00040 0.00138 0.00098 2.08126 A31 2.10048 -0.00001 -0.00005 -0.00042 -0.00046 2.10001 A32 2.08694 -0.00003 0.00006 0.00016 0.00022 2.08716 A33 2.09569 0.00004 -0.00002 0.00025 0.00023 2.09593 A34 2.08093 0.00007 -0.00009 0.00072 0.00063 2.08156 A35 2.10040 0.00001 -0.00006 -0.00006 -0.00012 2.10027 A36 2.10183 -0.00009 0.00015 -0.00065 -0.00050 2.10133 A37 2.10190 -0.00003 0.00011 -0.00017 -0.00006 2.10184 A38 2.09673 0.00000 0.00006 -0.00040 -0.00033 2.09640 A39 2.08456 0.00003 -0.00017 0.00056 0.00038 2.08494 A40 2.11442 0.00016 -0.00017 0.00009 -0.00008 2.11434 A41 2.09768 -0.00038 0.00033 -0.00166 -0.00135 2.09633 A42 2.07046 0.00022 -0.00022 0.00142 0.00118 2.07164 A43 2.11330 0.00047 -0.00032 -0.00164 -0.00197 2.11133 A44 2.11759 -0.00007 0.00030 0.00338 0.00368 2.12127 A45 2.05230 -0.00041 0.00002 -0.00174 -0.00172 2.05058 A46 2.11440 0.00017 0.00011 0.00130 0.00142 2.11582 A47 2.09983 -0.00012 0.00032 -0.00181 -0.00149 2.09834 A48 2.06887 -0.00005 -0.00044 0.00055 0.00011 2.06898 A49 2.10154 0.00001 -0.00007 -0.00042 -0.00048 2.10106 A50 2.08463 -0.00002 0.00001 0.00082 0.00083 2.08546 A51 2.09701 0.00001 0.00006 -0.00040 -0.00034 2.09667 A52 2.08116 -0.00003 -0.00008 0.00038 0.00030 2.08147 A53 2.10140 0.00002 0.00007 -0.00041 -0.00034 2.10106 A54 2.10059 0.00001 0.00001 0.00003 0.00004 2.10062 A55 2.10123 0.00007 0.00002 0.00002 0.00004 2.10127 A56 2.09536 0.00001 -0.00006 -0.00010 -0.00016 2.09520 A57 2.08653 -0.00008 0.00005 0.00009 0.00013 2.08667 A58 2.11558 0.00018 0.00001 0.00045 0.00045 2.11603 A59 2.08698 -0.00004 0.00034 -0.00086 -0.00052 2.08646 A60 2.08026 -0.00014 -0.00033 0.00046 0.00012 2.08039 A61 2.14261 0.00001 -0.00061 -0.00651 -0.00715 2.13546 A62 1.97787 0.00069 0.00013 0.00565 0.00576 1.98363 A63 2.16112 -0.00061 0.00034 0.00090 0.00122 2.16234 A64 2.01048 0.00072 -0.00048 0.00071 0.00023 2.01071 A65 1.92854 0.00002 0.00007 0.00037 0.00043 1.92897 A66 1.83713 0.00062 -0.00051 0.00259 0.00208 1.83921 A67 1.92694 -0.00009 -0.00024 -0.00116 -0.00140 1.92554 A68 1.93270 -0.00020 0.00016 -0.00072 -0.00056 1.93214 A69 1.90468 -0.00018 0.00033 -0.00090 -0.00057 1.90410 A70 1.93341 -0.00015 0.00017 -0.00009 0.00008 1.93349 A71 2.19335 0.00130 -0.00202 -0.00102 -0.00311 2.19023 A72 1.93671 -0.00240 0.00261 0.00253 0.00508 1.94178 A73 2.15291 0.00109 -0.00061 -0.00182 -0.00249 2.15042 A74 2.01258 0.00037 -0.00025 0.00284 0.00259 2.01517 A75 1.83894 0.00034 -0.00044 0.00177 0.00133 1.84027 A76 1.92911 -0.00027 0.00005 -0.00029 -0.00024 1.92887 A77 1.92766 0.00011 -0.00018 -0.00059 -0.00077 1.92690 A78 1.93177 0.00002 0.00001 -0.00061 -0.00059 1.93118 A79 1.93179 -0.00003 0.00013 0.00003 0.00016 1.93195 A80 1.90418 -0.00015 0.00039 -0.00027 0.00012 1.90430 D1 -0.79739 -0.00034 0.00035 -0.03326 -0.03292 -0.83031 D2 -2.90263 -0.00020 0.00073 -0.02556 -0.02483 -2.92746 D3 1.43659 -0.00050 0.00157 -0.02574 -0.02419 1.41240 D4 1.36612 -0.00005 0.00141 -0.02704 -0.02563 1.34048 D5 -0.73912 0.00008 0.00179 -0.01934 -0.01755 -0.75667 D6 -2.68309 -0.00022 0.00263 -0.01951 -0.01690 -2.69999 D7 -2.92140 -0.00022 0.00190 -0.03165 -0.02976 -2.95116 D8 1.25655 -0.00008 0.00227 -0.02395 -0.02167 1.23488 D9 -0.68742 -0.00038 0.00311 -0.02412 -0.02103 -0.70844 D10 0.58512 0.00003 -0.00003 0.02663 0.02655 0.61168 D11 -2.60079 0.00017 0.00181 0.03215 0.03397 -2.56681 D12 -1.57470 0.00026 -0.00308 0.01513 0.01202 -1.56268 D13 1.52257 0.00040 -0.00124 0.02065 0.01944 1.54202 D14 2.66579 -0.00018 -0.00132 0.01955 0.01817 2.68396 D15 -0.52012 -0.00004 0.00052 0.02507 0.02559 -0.49453 D16 -2.14989 -0.00059 -0.02338 -0.27580 -0.29915 -2.44905 D17 1.01370 -0.00043 -0.02003 -0.26050 -0.28050 0.73319 D18 0.03101 -0.00018 -0.02258 -0.27383 -0.29644 -0.26543 D19 -3.08858 -0.00002 -0.01923 -0.25852 -0.27779 2.91681 D20 2.12828 -0.00003 -0.02424 -0.27203 -0.29626 1.83202 D21 -0.99131 0.00013 -0.02089 -0.25673 -0.27761 -1.26892 D22 0.52192 0.00013 -0.00170 0.01445 0.01269 0.53462 D23 -2.66570 0.00015 -0.00196 0.01327 0.01128 -2.65442 D24 2.58194 -0.00010 -0.00248 0.00089 -0.00164 2.58030 D25 -0.60569 -0.00009 -0.00274 -0.00029 -0.00305 -0.60874 D26 -1.65528 0.00026 -0.00101 0.01502 0.01399 -1.64130 D27 1.44028 0.00027 -0.00127 0.01384 0.01258 1.45285 D28 1.37410 0.00049 -0.02657 -0.16676 -0.19327 1.18083 D29 -1.70923 -0.00121 -0.02279 -0.16752 -0.19026 -1.89949 D30 -2.70191 0.00057 -0.02589 -0.16814 -0.19411 -2.89602 D31 0.49794 -0.00113 -0.02210 -0.16890 -0.19109 0.30685 D32 -0.59316 0.00065 -0.02493 -0.15786 -0.18275 -0.77591 D33 2.60669 -0.00105 -0.02115 -0.15862 -0.17974 2.42695 D34 3.07204 -0.00007 0.00145 0.00174 0.00322 3.07526 D35 -0.00638 -0.00013 0.00311 0.00982 0.01292 0.00654 D36 -0.02114 -0.00011 0.00174 0.00297 0.00470 -0.01643 D37 -3.09955 -0.00017 0.00339 0.01104 0.01440 -3.08515 D38 -0.34411 -0.00006 0.00644 -0.01436 -0.00794 -0.35205 D39 2.79824 -0.00012 0.00726 -0.01272 -0.00547 2.79277 D40 2.74857 -0.00006 0.00617 -0.01577 -0.00959 2.73898 D41 -0.39227 -0.00013 0.00700 -0.01413 -0.00712 -0.39939 D42 -0.25344 0.00017 -0.00267 -0.01639 -0.01899 -0.27243 D43 2.91959 0.00014 -0.00281 -0.01656 -0.01932 2.90027 D44 2.94932 0.00013 -0.00111 -0.00847 -0.00956 2.93976 D45 -0.16084 0.00011 -0.00125 -0.00864 -0.00988 -0.17072 D46 -0.07029 0.00008 0.00074 -0.00299 -0.00226 -0.07254 D47 3.11703 -0.00000 -0.00124 -0.00910 -0.01031 3.10672 D48 3.03888 0.00012 0.00086 -0.00273 -0.00186 3.03701 D49 -0.05699 0.00003 -0.00112 -0.00884 -0.00991 -0.06690 D50 2.73671 -0.00040 0.00011 -0.03980 -0.03971 2.69700 D51 -0.39522 -0.00031 0.00048 -0.03705 -0.03660 -0.43182 D52 -0.45204 -0.00030 0.00212 -0.03397 -0.03183 -0.48387 D53 2.69921 -0.00021 0.00248 -0.03123 -0.02872 2.67049 D54 3.13674 -0.00002 0.00125 0.00213 0.00337 3.14011 D55 -0.03798 -0.00001 0.00100 0.00091 0.00190 -0.03608 D56 -0.01413 -0.00011 0.00090 -0.00049 0.00042 -0.01372 D57 3.09433 -0.00010 0.00065 -0.00170 -0.00105 3.09328 D58 -3.13717 0.00001 -0.00136 -0.00275 -0.00412 -3.14129 D59 -0.03411 0.00016 -0.00379 -0.00738 -0.01118 -0.04529 D60 0.01379 0.00009 -0.00100 -0.00007 -0.00107 0.01272 D61 3.11685 0.00024 -0.00343 -0.00470 -0.00813 3.10872 D62 0.00716 0.00005 -0.00014 0.00081 0.00067 0.00784 D63 3.13557 0.00002 0.00007 -0.00028 -0.00021 3.13537 D64 -3.10141 0.00005 0.00011 0.00207 0.00218 -3.09923 D65 0.02700 0.00001 0.00031 0.00099 0.00130 0.02830 D66 0.00063 0.00003 -0.00056 -0.00055 -0.00111 -0.00048 D67 3.13461 -0.00001 -0.00023 -0.00059 -0.00082 3.13379 D68 -3.12771 0.00007 -0.00077 0.00054 -0.00023 -3.12794 D69 0.00627 0.00003 -0.00044 0.00051 0.00007 0.00633 D70 -0.00095 -0.00005 0.00046 0.00000 0.00046 -0.00049 D71 -3.13924 -0.00005 0.00055 0.00133 0.00188 -3.13737 D72 -3.13493 -0.00001 0.00013 0.00003 0.00017 -3.13476 D73 0.00997 -0.00001 0.00023 0.00136 0.00158 0.01155 D74 -0.00651 -0.00001 0.00034 0.00031 0.00065 -0.00586 D75 -3.11016 -0.00015 0.00272 0.00494 0.00766 -3.10249 D76 3.13181 -0.00002 0.00025 -0.00101 -0.00076 3.13105 D77 0.02816 -0.00015 0.00264 0.00362 0.00626 0.03441 D78 -3.12137 -0.00000 -0.00008 0.00221 0.00212 -3.11925 D79 0.00637 0.00002 -0.00036 0.00571 0.00534 0.01171 D80 0.01950 0.00006 -0.00088 0.00063 -0.00025 0.01925 D81 -3.13595 0.00008 -0.00116 0.00413 0.00297 -3.13298 D82 3.12377 0.00000 0.00018 -0.00188 -0.00171 3.12206 D83 -0.04688 -0.00002 0.00051 -0.00017 0.00033 -0.04655 D84 -0.01709 -0.00006 0.00098 -0.00030 0.00068 -0.01642 D85 3.09544 -0.00008 0.00130 0.00141 0.00272 3.09815 D86 -0.00979 -0.00002 0.00025 -0.00046 -0.00021 -0.00999 D87 3.13324 -0.00001 0.00022 -0.00018 0.00003 3.13327 D88 -3.13776 -0.00005 0.00052 -0.00388 -0.00337 -3.14113 D89 0.00526 -0.00003 0.00048 -0.00361 -0.00312 0.00214 D90 -0.00300 -0.00002 0.00032 -0.00009 0.00023 -0.00277 D91 -3.13555 0.00003 -0.00015 0.00016 0.00002 -3.13553 D92 3.13715 -0.00003 0.00035 -0.00036 -0.00001 3.13714 D93 0.00461 0.00002 -0.00012 -0.00011 -0.00023 0.00438 D94 0.00540 0.00002 -0.00022 0.00040 0.00018 0.00558 D95 -3.12409 0.00004 -0.00066 0.00009 -0.00057 -3.12467 D96 3.13795 -0.00003 0.00024 0.00015 0.00039 3.13834 D97 0.00846 -0.00001 -0.00020 -0.00016 -0.00036 0.00810 D98 0.00493 0.00002 -0.00044 -0.00019 -0.00063 0.00429 D99 -3.10771 0.00005 -0.00078 -0.00188 -0.00266 -3.11037 D100 3.13448 0.00000 -0.00000 0.00011 0.00011 3.13459 D101 0.02184 0.00002 -0.00034 -0.00157 -0.00191 0.01993 D102 3.08560 0.00109 -0.00329 -0.00121 -0.00451 3.08108 D103 0.00298 -0.00066 0.00056 -0.00170 -0.00113 0.00185 D104 1.04930 -0.00013 -0.00043 -0.00222 -0.00265 1.04665 D105 3.13654 0.00001 -0.00051 -0.00136 -0.00187 3.13467 D106 -1.05941 0.00014 -0.00073 -0.00057 -0.00130 -1.06071 D107 3.13569 0.00004 -0.00596 -0.01627 -0.02225 3.11344 D108 0.01549 0.00020 -0.00271 -0.00139 -0.00409 0.01140 D109 3.13927 0.00006 -0.00043 0.00068 0.00025 3.13952 D110 -1.05642 0.00013 -0.00064 0.00084 0.00020 -1.05622 D111 1.05253 -0.00016 -0.00024 -0.00008 -0.00032 1.05221 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.860859 0.001800 NO RMS Displacement 0.140569 0.001200 NO Predicted change in Energy=-6.085602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045772 0.047586 -0.203136 2 6 0 0.011681 0.074327 1.354221 3 6 0 1.402785 -0.011645 1.950440 4 6 0 2.424252 0.522161 1.234398 5 1 0 3.430400 0.542626 1.642283 6 6 0 2.217990 1.162554 -0.049585 7 6 0 1.078133 1.011305 -0.767351 8 6 0 0.848396 1.697082 -2.055751 9 6 0 1.473797 2.929700 -2.332029 10 6 0 1.269788 3.588404 -3.541298 11 6 0 0.425658 3.039414 -4.509959 12 6 0 -0.209383 1.824191 -4.251658 13 6 0 -0.004328 1.163633 -3.041012 14 1 0 -0.482427 0.203735 -2.884466 15 1 0 -0.866056 1.382527 -4.997241 16 1 0 0.260515 3.557078 -5.451295 17 1 0 1.761481 4.540957 -3.723365 18 1 0 2.102206 3.391463 -1.575402 19 1 0 3.036447 1.759182 -0.443051 20 6 0 1.568385 -0.609524 3.292266 21 6 0 0.480665 -0.706837 4.181605 22 6 0 0.636659 -1.245805 5.458550 23 6 0 1.881201 -1.713951 5.879384 24 6 0 2.969768 -1.640096 5.006051 25 6 0 2.815701 -1.099422 3.733020 26 1 0 3.667228 -1.078306 3.060029 27 1 0 3.942218 -2.015752 5.315172 28 1 0 2.001512 -2.139086 6.872374 29 1 0 -0.220714 -1.300205 6.124892 30 1 0 -0.501643 -0.350798 3.885008 31 1 0 -0.583145 -0.790820 1.647695 32 6 0 -0.825445 1.281526 1.801379 33 8 0 -2.021441 1.348858 1.609891 34 8 0 -0.096917 2.270245 2.348379 35 6 0 -0.837354 3.449798 2.708025 36 1 0 -1.612570 3.207410 3.440115 37 1 0 -0.103030 4.132911 3.135987 38 1 0 -1.305907 3.888741 1.822839 39 6 0 0.290171 -1.383979 -0.728883 40 8 0 0.994071 -1.676797 -1.669684 41 8 0 -0.428891 -2.291395 -0.031706 42 6 0 -0.296557 -3.654234 -0.470746 43 1 0 -0.933653 -4.236999 0.195360 44 1 0 -0.627408 -3.756582 -1.508087 45 1 0 0.744080 -3.980317 -0.393169 46 1 0 -0.965738 0.311565 -0.538402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557959 0.000000 3 C 2.546150 1.515928 0.000000 4 C 2.819378 2.456707 1.356857 0.000000 5 H 3.886688 3.462647 2.124477 1.085874 0.000000 6 C 2.446479 2.832438 2.458334 1.449572 2.171789 7 C 1.520810 2.552707 2.922022 2.461361 3.399876 8 C 2.607149 3.867989 4.390520 3.832603 4.655639 9 C 3.857204 4.886654 5.195777 4.406701 5.032055 10 C 5.017861 6.156109 6.567894 5.791538 6.388624 11 C 5.257763 6.584203 7.211137 6.582445 7.287833 12 C 4.428539 5.876800 6.665989 6.223193 7.044783 13 C 3.049855 4.528236 5.317503 4.958691 5.840913 14 H 2.737318 4.269351 5.193913 5.051259 5.993040 15 H 5.059342 6.543919 7.440539 7.099273 7.952877 16 H 6.317106 7.648956 8.296159 7.654474 8.333903 17 H 5.960374 6.985304 7.283331 6.416339 6.896530 18 H 4.158551 4.894525 4.949939 4.028844 4.498163 19 H 3.454165 3.901042 3.396098 2.172289 2.446186 20 C 3.868847 2.578176 1.478302 2.499607 2.741713 21 C 4.470373 2.970566 2.512308 3.738181 4.087817 22 C 5.837524 4.356473 3.796963 4.915755 5.056418 23 C 6.593092 5.212499 4.308518 5.183724 5.044321 24 C 6.207548 5.002538 3.800532 4.381587 4.036259 25 C 4.947874 3.859909 2.521345 3.004309 2.728618 26 H 5.003081 4.195398 2.738002 2.727528 2.166452 27 H 7.063383 5.958748 4.667610 5.039637 4.505260 28 H 7.659588 6.269660 5.395360 6.248817 6.048731 29 H 6.475453 4.970176 4.660706 5.850965 6.067985 30 H 4.143826 2.617082 2.735767 4.043346 4.613998 31 H 2.126979 1.090149 2.154689 3.307442 4.229261 32 C 2.509921 1.535598 2.580604 3.385060 4.322442 33 O 3.041996 2.413169 3.700305 4.537467 5.511227 34 O 3.386857 2.412924 2.759435 3.263900 3.990639 35 C 4.563969 3.734629 4.192105 4.623928 5.272682 36 H 5.099790 4.099434 4.655514 5.326507 5.980369 37 H 5.278424 4.433955 4.566217 4.800074 5.254181 38 H 4.548195 4.062684 4.750400 5.059072 5.801869 39 C 1.544513 2.558033 3.209358 3.470179 4.381241 40 O 2.454288 3.629810 4.005630 3.913378 4.672329 41 O 2.392807 2.776965 3.532874 4.202326 5.072282 42 C 3.727235 4.162653 4.692373 5.268073 5.997395 43 H 4.413134 4.563348 5.137399 5.916480 6.631996 44 H 4.077716 4.824635 5.487044 5.928027 6.698794 45 H 4.092402 4.475479 4.655830 5.073880 5.640603 46 H 1.097834 2.143280 3.450898 3.831344 4.912718 6 7 8 9 10 6 C 0.000000 7 C 1.355484 0.000000 8 C 2.487209 1.477513 0.000000 9 C 2.980970 2.506992 1.409540 0.000000 10 C 4.356133 3.791168 2.441622 1.392064 0.000000 11 C 5.160426 4.306515 2.829081 2.419506 1.397229 12 C 4.897685 3.802483 2.440709 2.782125 2.409358 13 C 3.726571 2.522789 1.407994 2.409669 2.784452 14 H 4.030898 2.751308 2.165167 3.400425 3.867515 15 H 5.834297 4.670080 3.419159 3.869368 3.398160 16 H 6.224462 5.393403 3.915981 3.405213 2.160487 17 H 5.011853 4.654399 3.420860 2.148191 1.087322 18 H 2.703620 2.714189 2.161874 1.086557 2.143934 19 H 1.086578 2.121199 2.718864 2.716657 4.008276 20 C 3.837996 4.398627 5.868569 6.645882 8.025543 21 C 4.941244 5.272679 6.694674 7.525832 8.872150 22 C 6.216136 6.637114 8.072802 8.878556 10.235608 23 C 6.598513 7.228487 8.698747 9.442287 10.827652 24 C 5.829191 6.628754 8.093579 8.773163 10.162889 25 C 4.447684 5.265704 6.723138 7.404009 8.790976 26 H 4.097736 5.071363 6.466823 7.067499 8.432284 27 H 6.469560 7.373136 8.814045 9.435586 10.815984 28 H 7.672106 8.315226 9.785565 10.521032 11.907314 29 H 7.080722 7.384652 8.777793 9.606404 10.934136 30 H 5.016738 5.098574 6.427211 7.301752 8.591001 31 H 3.813501 3.440922 4.685561 5.823357 7.038225 32 C 3.564087 3.208582 4.225149 5.008798 6.185134 33 O 4.556461 3.920787 4.668421 5.500408 6.510184 34 O 3.512265 3.559978 4.540760 4.980788 6.188192 35 C 4.708612 4.657636 5.348582 5.569027 6.596460 36 H 5.570694 5.455779 6.208220 6.551369 7.562623 37 H 4.935385 5.135719 5.813142 5.816640 6.838659 38 H 4.832796 4.546687 4.948520 5.090132 5.958051 39 C 3.265388 2.521854 3.400755 4.751724 5.796026 40 O 3.490646 2.836752 3.399019 4.678531 5.594756 41 O 4.351559 3.704068 4.651470 6.014278 7.055124 42 C 5.449933 4.872885 5.697346 7.067300 8.021068 43 H 6.256839 5.702526 6.592157 7.971518 8.947330 44 H 5.866977 5.117647 5.676301 7.056934 7.853797 45 H 5.360931 5.016762 5.916750 7.213876 8.214172 46 H 3.331553 2.172432 2.741002 4.002882 4.975202 11 12 13 14 15 11 C 0.000000 12 C 1.395265 0.000000 13 C 2.421001 1.394291 0.000000 14 H 3.392333 2.137673 1.083739 0.000000 15 H 2.156674 1.087281 2.148795 2.449600 0.000000 16 H 1.086905 2.159359 3.407079 4.287830 2.490783 17 H 2.158191 3.397679 3.871693 4.954834 4.301441 18 H 3.397996 3.868091 3.398342 4.307620 4.955339 19 H 4.999495 5.004511 4.043562 4.556577 6.009329 20 C 8.688802 8.123682 6.762242 6.558905 8.866266 21 C 9.464709 8.831885 7.476635 7.189300 9.509485 22 C 10.852594 10.219041 8.857698 8.541629 10.885303 23 C 11.517445 10.932841 9.560815 9.277355 11.637721 24 C 10.905263 10.383326 9.025595 8.807816 11.131740 25 C 9.528324 9.025172 7.678638 7.507795 9.794532 26 H 9.206960 8.770027 7.465207 7.362084 9.566920 27 H 11.595434 11.113289 9.772898 9.577978 11.874917 28 H 12.603876 12.014146 10.639858 10.337054 12.708755 29 H 11.504354 10.836733 9.493741 9.137771 11.459291 30 H 9.101038 8.427415 7.107080 6.792176 9.057127 31 H 7.321549 6.463772 5.112621 4.641096 6.997046 32 C 6.669964 6.108459 4.912930 4.820418 6.799491 33 O 6.804325 6.153637 5.072864 4.886625 6.707476 34 O 6.921092 6.616049 5.502609 5.639304 7.438934 35 C 7.339135 7.174548 6.242749 6.476021 7.977816 36 H 8.208915 7.940126 6.983444 7.092222 8.664667 37 H 7.741818 7.740724 6.854318 7.199182 8.619525 38 H 6.619970 6.508782 5.725153 6.034576 7.279290 39 C 5.820765 4.790810 3.452970 2.786446 5.216253 40 O 5.534700 4.513514 3.308380 2.681817 4.887962 41 O 7.014451 5.898663 4.601456 3.790353 6.192362 42 C 7.851227 6.657029 5.468410 4.554615 6.795767 43 H 8.771200 7.552388 6.364321 5.423012 7.651585 44 H 7.503716 6.232733 5.191012 4.195182 6.216236 45 H 8.144076 7.034867 5.833645 5.021670 7.249146 46 H 5.015019 4.080243 2.813075 2.397756 4.586735 16 17 18 19 20 16 H 0.000000 17 H 2.491317 0.000000 18 H 4.294392 2.459914 0.000000 19 H 6.001728 4.486008 2.195306 0.000000 20 C 9.773482 8.705390 6.323531 4.660318 0.000000 21 C 10.536707 9.574361 7.250420 5.831013 1.408378 22 C 11.926185 10.911434 8.551524 7.043992 2.442489 23 C 12.601375 11.460846 9.038138 7.305507 2.830335 24 C 11.987775 10.764204 8.329752 6.422791 2.441929 25 C 10.609600 9.408662 6.989740 5.065561 1.410696 26 H 10.273029 9.012348 6.626866 4.552010 2.163061 27 H 12.669972 11.377223 8.950063 6.944615 3.421215 28 H 13.687592 12.527980 10.097625 8.353624 3.917185 29 H 12.563156 11.620518 9.311404 7.943981 3.420773 30 H 10.149825 9.324073 7.113412 5.975131 2.168708 31 H 8.367296 7.922967 5.923762 4.896445 2.714141 32 C 7.678459 6.916565 4.942229 4.492197 3.395473 33 O 7.742345 7.276236 5.596677 5.474045 4.421820 34 O 7.913193 6.743579 4.635659 4.227439 3.457921 35 C 8.233549 7.021919 5.195398 5.271983 4.754683 36 H 9.093289 8.029821 6.244105 6.228138 4.970846 37 H 8.614242 7.119945 5.254522 5.319814 5.030779 38 H 7.448269 6.371392 4.838446 5.340910 5.536709 39 C 6.834918 6.799746 5.177346 4.183681 4.289900 40 O 6.498626 6.592950 5.188845 4.181133 5.107822 41 O 8.003241 8.068898 6.409706 5.346489 4.226889 42 C 8.781755 9.054072 7.524372 6.357260 5.187343 43 H 9.698371 9.983621 8.399136 7.219658 5.386056 44 H 8.356251 8.914226 7.651789 6.706847 6.145638 45 H 9.090149 9.205294 7.588500 6.180557 5.062031 46 H 6.014447 5.955625 4.469163 4.257014 4.684463 21 22 23 24 25 21 C 0.000000 22 C 1.394779 0.000000 23 C 2.420379 1.394686 0.000000 24 C 2.783221 2.409070 1.397549 0.000000 25 C 2.409927 2.783362 2.420292 1.391644 0.000000 26 H 3.398544 3.868501 3.397454 2.142209 1.085569 27 H 3.870476 3.397072 2.158057 1.087351 2.147535 28 H 3.406545 2.158628 1.086850 2.160943 3.405782 29 H 2.149508 1.087226 2.156272 3.398016 3.870554 30 H 1.086122 2.138411 3.393180 3.869072 3.404160 31 H 2.749444 4.027101 4.983208 4.962158 3.999496 32 C 3.365262 4.679749 5.738375 5.762764 4.760052 33 O 4.135230 5.348826 6.545226 6.736462 5.822344 34 O 3.543633 4.751200 5.679328 5.635472 4.664250 35 C 4.602850 5.637977 6.641715 6.758856 5.923751 36 H 4.500307 5.381842 6.509705 6.851882 6.184187 37 H 4.985697 5.905253 6.756419 6.801973 6.021025 38 H 5.465798 6.584490 7.615995 7.679992 6.746718 39 C 4.960614 6.198666 6.805104 6.335243 5.134963 40 O 5.953317 7.150189 7.601105 6.962051 5.730698 41 O 4.592397 5.689602 6.372672 6.111798 5.110904 42 C 5.561977 6.467455 6.987953 6.687372 5.821071 43 H 5.509309 6.254142 6.826222 6.717392 6.034657 44 H 6.549913 7.512383 8.064750 7.736484 6.810632 45 H 5.631484 6.460008 6.765676 6.291414 5.442114 46 H 5.040604 6.399727 7.307239 7.073764 5.876666 26 27 28 29 30 26 H 0.000000 27 H 2.457660 0.000000 28 H 4.293464 2.491271 0.000000 29 H 4.955675 4.300890 2.490128 0.000000 30 H 4.311535 4.956343 4.288136 2.448954 0.000000 31 H 4.488096 5.952290 5.982937 4.520633 2.281629 32 C 5.228491 6.778599 6.738492 5.071864 2.666616 33 O 6.352556 7.785559 7.486229 5.535828 3.220990 34 O 5.088028 6.594410 6.656736 5.198604 3.065109 35 C 6.396788 7.714517 7.525729 5.883686 3.992809 36 H 6.810880 7.851938 7.309378 5.428064 3.754055 37 H 6.432526 7.675867 7.597870 6.202109 4.563285 38 H 7.136824 8.637259 8.530623 6.827186 4.782580 39 C 5.084663 7.089935 7.828025 6.873300 4.793998 40 O 5.465724 7.589115 8.613675 7.897654 5.903392 41 O 5.273386 6.911706 7.320955 6.239351 4.371712 42 C 5.900286 7.357220 7.842079 7.003545 5.470589 43 H 6.273100 7.410839 7.589397 6.655253 5.376123 44 H 6.817972 8.394572 8.930825 8.028795 6.379706 45 H 5.375038 6.831746 7.599959 7.113293 5.747002 46 H 6.028666 7.985534 8.350440 6.895821 4.496739 31 32 33 34 35 31 H 0.000000 32 C 2.092115 0.000000 33 O 2.578439 1.213098 0.000000 34 O 3.177655 1.344443 2.257899 0.000000 35 C 4.378557 2.350224 2.649889 1.438380 0.000000 36 H 4.500925 2.648406 2.640287 2.089825 1.093466 37 H 5.166106 3.230087 3.709478 2.022348 1.090426 38 H 4.738286 2.651202 2.647328 2.087433 1.093511 39 C 2.600508 3.840799 4.275723 4.792987 6.037305 40 O 3.778567 4.910253 5.385490 5.737092 6.985730 41 O 2.257412 4.035247 4.299127 5.155926 6.374501 42 C 3.573383 5.459304 5.686405 6.564051 7.801559 43 H 3.756100 5.748489 5.863956 6.905059 8.087621 44 H 4.330897 6.031112 6.142526 7.174705 8.351742 45 H 4.012423 5.913243 6.329333 6.876982 8.205178 46 H 2.478034 2.536745 2.608763 3.595105 4.517109 36 37 38 39 40 36 H 0.000000 37 H 1.796596 0.000000 38 H 1.781527 1.797468 0.000000 39 C 6.487050 6.747437 6.071270 0.000000 40 O 7.533930 7.619108 6.961524 1.210919 0.000000 41 O 6.609955 7.170229 6.511726 1.351484 2.255110 42 C 8.006803 8.584032 7.948320 2.359013 2.648288 43 H 8.149147 8.910254 8.295476 3.239089 3.707985 44 H 8.599560 9.169869 8.366982 2.660518 2.642124 45 H 8.480052 8.888026 8.428239 2.657011 2.645410 46 H 4.963155 5.371041 4.299693 2.118599 3.012347 41 42 43 44 45 41 O 0.000000 42 C 1.437915 0.000000 43 H 2.022800 1.090507 0.000000 44 H 2.089469 1.093624 1.796196 0.000000 45 H 2.087815 1.093286 1.796397 1.781595 0.000000 46 H 2.705614 4.022430 4.607480 4.195781 4.622210 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.747576 0.568955 0.553882 2 6 0 -0.672528 -0.053917 0.704122 3 6 0 -1.400039 -0.126446 -0.623848 4 6 0 -0.647530 -0.288338 -1.741247 5 1 0 -1.121151 -0.408069 -2.711026 6 6 0 0.797028 -0.398556 -1.692613 7 6 0 1.520817 -0.046918 -0.601826 8 6 0 2.988976 -0.198586 -0.534344 9 6 0 3.641041 -1.195056 -1.288439 10 6 0 5.023463 -1.350645 -1.238005 11 6 0 5.797578 -0.519898 -0.423847 12 6 0 5.169617 0.466885 0.336868 13 6 0 3.785120 0.623715 0.285669 14 1 0 3.330340 1.422645 0.859581 15 1 0 5.759004 1.123550 0.972160 16 1 0 6.876214 -0.645886 -0.378743 17 1 0 5.497547 -2.132283 -1.826695 18 1 0 3.052017 -1.876038 -1.896651 19 1 0 1.297536 -0.753062 -2.589535 20 6 0 -2.877586 -0.079817 -0.631560 21 6 0 -3.618542 -0.390435 0.525173 22 6 0 -5.013196 -0.373815 0.516694 23 6 0 -5.707534 -0.034825 -0.644395 24 6 0 -4.990223 0.291343 -1.798615 25 6 0 -3.598733 0.271757 -1.791907 26 1 0 -3.060767 0.556809 -2.690682 27 1 0 -5.518324 0.572859 -2.706464 28 1 0 -6.794216 -0.016406 -0.649453 29 1 0 -5.556942 -0.625950 1.423793 30 1 0 -3.108311 -0.659199 1.445549 31 1 0 -1.205466 0.598788 1.395771 32 6 0 -0.542235 -1.384386 1.459725 33 8 0 -0.214857 -1.438918 2.626540 34 8 0 -0.750657 -2.465523 0.688213 35 6 0 -0.560361 -3.731672 1.343645 36 1 0 -1.243963 -3.831113 2.191270 37 1 0 -0.774715 -4.485095 0.585072 38 1 0 0.468887 -3.823253 1.701454 39 6 0 0.667600 2.103822 0.401215 40 8 0 1.349601 2.772797 -0.342875 41 8 0 -0.239825 2.634089 1.250865 42 6 0 -0.361998 4.066217 1.209840 43 1 0 -1.127366 4.313514 1.946225 44 1 0 0.589313 4.539619 1.468511 45 1 0 -0.665464 4.394430 0.212114 46 1 0 1.261862 0.398285 1.508671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3384270 0.1340569 0.1186195 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2277.9402711562 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.38D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999840 -0.016748 0.002120 -0.005942 Ang= -2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27572285 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556847 -0.002584186 0.000590771 2 6 -0.001130679 -0.000222155 -0.001653860 3 6 0.001292964 -0.000820157 0.002697572 4 6 -0.001239606 0.000455233 -0.000350569 5 1 0.000008199 0.000074217 0.000533856 6 6 0.000830164 -0.001050558 0.000907150 7 6 0.000459236 0.000869623 -0.002727623 8 6 -0.000512603 -0.000240301 0.000948993 9 6 -0.000263565 0.000694324 0.000029729 10 6 0.000054340 -0.000102208 -0.000133011 11 6 0.000090762 0.000199512 -0.000010046 12 6 0.000093667 0.000068603 0.000368503 13 6 0.000243537 0.000129834 -0.000486468 14 1 -0.000140070 -0.000409182 0.000776929 15 1 0.000223488 0.000062794 0.000222713 16 1 0.000056261 -0.000120657 0.000158238 17 1 -0.000119832 -0.000169712 0.000099253 18 1 -0.000354022 -0.000175381 -0.000274595 19 1 -0.000446368 -0.000097803 -0.000139328 20 6 0.000661561 0.000528868 -0.001092592 21 6 -0.000082365 -0.000552724 0.000634818 22 6 -0.000134034 0.000087687 -0.000330435 23 6 0.000067806 -0.000034737 0.000313773 24 6 0.000114902 0.000091295 -0.000234431 25 6 -0.000792503 0.000211951 -0.000022884 26 1 0.000104348 -0.000098333 -0.000134255 27 1 -0.000215919 0.000108017 -0.000149926 28 1 -0.000013478 0.000038156 -0.000221747 29 1 0.000168832 0.000041238 -0.000183205 30 1 0.000430487 -0.000113189 0.000216399 31 1 -0.000027180 -0.000615399 0.001125298 32 6 0.002479586 0.003059560 -0.005465697 33 8 -0.000855617 0.000097690 0.001754877 34 8 -0.001232790 -0.001038560 0.001357544 35 6 0.000209396 -0.000046948 0.000450778 36 1 0.000133723 0.000206074 -0.000219177 37 1 -0.000275587 -0.000006623 -0.000062050 38 1 0.000053331 -0.000109122 0.000295776 39 6 0.001052722 0.000358843 0.000754504 40 8 -0.000998894 0.000950827 0.000916764 41 8 -0.000033092 0.000011196 -0.000963914 42 6 -0.000246166 -0.000223334 -0.000090529 43 1 0.000165036 0.000033221 -0.000116721 44 1 0.000234356 0.000109531 0.000292776 45 1 -0.000254156 0.000070594 -0.000139147 46 1 0.000696671 0.000272378 -0.000244805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465697 RMS 0.000869750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410921 RMS 0.000550871 Search for a local minimum. Step number 16 out of a maximum of 249 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 15 16 DE= -4.75D-04 DEPred=-6.09D-04 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-01 DXNew= 2.8541D+00 2.5626D+00 Trust test= 7.81D-01 RLast= 8.54D-01 DXMaxT set to 2.56D+00 ITU= 1 1 0 1 1 1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00130 0.00358 0.00935 0.01328 Eigenvalues --- 0.01525 0.01526 0.01714 0.01795 0.01915 Eigenvalues --- 0.02243 0.02357 0.02455 0.02635 0.02695 Eigenvalues --- 0.02701 0.02751 0.02763 0.02775 0.02785 Eigenvalues --- 0.02796 0.02800 0.02831 0.02831 0.02833 Eigenvalues --- 0.02867 0.02869 0.02874 0.02875 0.02887 Eigenvalues --- 0.02888 0.02901 0.02902 0.03192 0.04229 Eigenvalues --- 0.05080 0.05150 0.05525 0.06097 0.06498 Eigenvalues --- 0.06966 0.10238 0.10321 0.10767 0.10770 Eigenvalues --- 0.11487 0.14249 0.15451 0.15841 0.15945 Eigenvalues --- 0.15947 0.15973 0.15993 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16014 Eigenvalues --- 0.16019 0.16032 0.16124 0.16197 0.16297 Eigenvalues --- 0.17724 0.19216 0.21833 0.21989 0.22002 Eigenvalues --- 0.22023 0.22069 0.22963 0.23237 0.23563 Eigenvalues --- 0.24690 0.24888 0.24948 0.24977 0.25132 Eigenvalues --- 0.25397 0.26142 0.26484 0.27543 0.28711 Eigenvalues --- 0.29149 0.29972 0.31180 0.31938 0.31945 Eigenvalues --- 0.31963 0.32035 0.32053 0.32082 0.32127 Eigenvalues --- 0.32782 0.32826 0.33187 0.33193 0.33198 Eigenvalues --- 0.33253 0.33272 0.33442 0.33677 0.33688 Eigenvalues --- 0.33729 0.34022 0.34213 0.36309 0.37461 Eigenvalues --- 0.43608 0.44597 0.48086 0.50051 0.50140 Eigenvalues --- 0.50173 0.51567 0.52104 0.52691 0.53168 Eigenvalues --- 0.53373 0.54635 0.55047 0.55350 0.55744 Eigenvalues --- 0.56368 0.56561 0.57216 0.57373 0.58232 Eigenvalues --- 0.99519 0.99876 Eigenvalue 1 is 6.99D-06 Eigenvector: D20 D28 D30 D32 D16 1 0.31020 0.30991 0.30794 0.29932 0.27084 D18 D21 D17 D19 D102 1 0.26882 0.26854 0.22918 0.22715 0.14251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-2.61294643D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.20042264 RMS(Int)= 0.05056799 Iteration 2 RMS(Cart)= 0.12044512 RMS(Int)= 0.01158502 Iteration 3 RMS(Cart)= 0.02701926 RMS(Int)= 0.00085380 Iteration 4 RMS(Cart)= 0.00088307 RMS(Int)= 0.00075965 Iteration 5 RMS(Cart)= 0.00000145 RMS(Int)= 0.00075965 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94412 -0.00071 -0.01606 -0.03626 -0.05299 2.89112 R2 2.87391 -0.00003 0.00156 0.00163 0.00296 2.87687 R3 2.91871 -0.00145 0.00821 -0.02019 -0.01197 2.90673 R4 2.07461 -0.00050 0.00626 -0.00276 0.00349 2.07810 R5 2.86469 0.00150 -0.00912 0.01905 0.00976 2.87445 R6 2.06008 0.00081 0.00046 0.02139 0.02185 2.08194 R7 2.90186 0.00087 -0.00254 0.01382 0.01128 2.91314 R8 2.56409 -0.00062 0.00637 0.01085 0.01760 2.58169 R9 2.79359 -0.00118 -0.00289 -0.03250 -0.03539 2.75820 R10 2.05200 0.00021 -0.00043 0.00154 0.00111 2.05311 R11 2.73929 -0.00028 -0.00468 -0.02262 -0.02677 2.71252 R12 2.56149 0.00021 0.00527 0.01252 0.01808 2.57958 R13 2.05334 -0.00034 0.00126 -0.00025 0.00100 2.05434 R14 2.79210 -0.00141 -0.00304 -0.03627 -0.03931 2.75278 R15 2.66364 0.00005 0.00196 0.01032 0.01227 2.67592 R16 2.66072 -0.00076 0.00321 0.01214 0.01535 2.67607 R17 2.63062 -0.00027 0.00256 0.00348 0.00603 2.63665 R18 2.05330 -0.00047 0.00150 -0.00276 -0.00126 2.05203 R19 2.64038 -0.00027 -0.00058 -0.00152 -0.00210 2.63828 R20 2.05474 -0.00022 0.00158 0.00149 0.00307 2.05781 R21 2.63667 0.00002 0.00269 0.00677 0.00946 2.64613 R22 2.05395 -0.00020 0.00152 0.00132 0.00285 2.05680 R23 2.63483 -0.00043 -0.00065 -0.00437 -0.00501 2.62982 R24 2.05466 -0.00031 0.00170 0.00070 0.00240 2.05707 R25 2.04797 0.00054 -0.00250 0.00526 0.00275 2.05072 R26 2.66145 0.00010 0.00253 0.01387 0.01641 2.67786 R27 2.66583 -0.00082 0.00448 0.01115 0.01564 2.68147 R28 2.63575 -0.00044 -0.00022 -0.00279 -0.00302 2.63273 R29 2.05247 -0.00049 0.00098 -0.00258 -0.00160 2.05087 R30 2.63557 -0.00008 0.00167 0.00495 0.00661 2.64218 R31 2.05456 -0.00025 0.00160 0.00122 0.00283 2.05739 R32 2.64098 -0.00014 -0.00029 -0.00036 -0.00066 2.64032 R33 2.05385 -0.00022 0.00143 0.00145 0.00288 2.05673 R34 2.62983 -0.00042 0.00178 0.00087 0.00264 2.63247 R35 2.05480 -0.00027 0.00169 0.00123 0.00293 2.05772 R36 2.05143 0.00016 -0.00029 0.00060 0.00031 2.05173 R37 2.29242 0.00057 -0.00121 -0.00046 -0.00167 2.29076 R38 2.54063 -0.00059 0.00274 0.00653 0.00928 2.54990 R39 2.71815 0.00009 -0.00163 -0.00667 -0.00830 2.70984 R40 2.06635 -0.00029 0.00242 0.00346 0.00588 2.07223 R41 2.06061 -0.00021 0.00240 0.00493 0.00733 2.06794 R42 2.06644 -0.00031 0.00222 0.00277 0.00499 2.07143 R43 2.28830 -0.00152 0.00491 0.00266 0.00757 2.29588 R44 2.55393 -0.00045 -0.00318 -0.00119 -0.00437 2.54956 R45 2.71726 0.00002 -0.00329 -0.00929 -0.01257 2.70469 R46 2.06076 -0.00019 0.00199 0.00406 0.00604 2.06680 R47 2.06665 -0.00036 0.00262 0.00261 0.00524 2.07189 R48 2.06601 -0.00027 0.00197 0.00349 0.00547 2.07148 A1 1.95501 -0.00022 -0.01290 0.00422 -0.01148 1.94353 A2 1.93867 0.00109 0.02825 -0.00346 0.02523 1.96390 A3 1.85561 0.00006 -0.00990 -0.01503 -0.02385 1.83176 A4 1.93226 -0.00044 0.00219 0.01173 0.01518 1.94744 A5 1.93882 -0.00044 0.00643 -0.00155 0.00486 1.94368 A6 1.83870 -0.00002 -0.01425 0.00283 -0.01167 1.82703 A7 1.95206 0.00046 -0.00825 -0.00771 -0.01850 1.93357 A8 1.84151 0.00015 -0.01897 -0.00195 -0.02038 1.82113 A9 1.89284 -0.00031 -0.01155 0.02187 0.01096 1.90380 A10 1.92818 -0.00037 0.00040 -0.01483 -0.01509 1.91309 A11 2.01564 -0.00046 0.02487 -0.01183 0.01433 2.02997 A12 1.82145 0.00058 0.01113 0.01691 0.02758 1.84903 A13 2.04988 -0.00098 -0.00736 -0.03291 -0.04145 2.00843 A14 2.07456 0.00241 0.00396 0.04122 0.04556 2.12012 A15 2.15770 -0.00142 0.00327 -0.00682 -0.00318 2.15452 A16 2.10219 -0.00073 0.00091 -0.03129 -0.03016 2.07203 A17 2.13426 0.00063 -0.00568 0.02059 0.01446 2.14873 A18 2.04456 0.00009 0.00368 0.01227 0.01611 2.06067 A19 2.14052 0.00007 -0.00174 0.00044 -0.00188 2.13864 A20 2.04446 0.00032 0.00435 0.02049 0.02509 2.06955 A21 2.09779 -0.00038 -0.00259 -0.02060 -0.02293 2.07486 A22 2.03208 -0.00014 -0.01433 -0.02213 -0.03765 1.99442 A23 2.10840 -0.00178 0.02470 -0.00392 0.02114 2.12954 A24 2.14208 0.00194 -0.00981 0.02657 0.01712 2.15921 A25 2.10344 0.00121 -0.00824 0.01162 0.00333 2.10677 A26 2.12765 -0.00149 0.00846 -0.00691 0.00149 2.12914 A27 2.05203 0.00028 -0.00028 -0.00489 -0.00526 2.04677 A28 2.11652 -0.00012 0.00024 0.00094 0.00114 2.11765 A29 2.08490 0.00003 -0.00230 -0.00800 -0.01027 2.07463 A30 2.08126 0.00009 0.00197 0.00717 0.00917 2.09042 A31 2.10001 -0.00010 -0.00093 -0.00031 -0.00129 2.09872 A32 2.08716 0.00000 0.00044 -0.00170 -0.00125 2.08591 A33 2.09593 0.00010 0.00047 0.00192 0.00239 2.09832 A34 2.08156 -0.00003 0.00125 0.00209 0.00330 2.08486 A35 2.10027 0.00002 -0.00025 0.00084 0.00060 2.10087 A36 2.10133 0.00001 -0.00100 -0.00299 -0.00399 2.09734 A37 2.10184 0.00014 -0.00011 0.00018 0.00006 2.10190 A38 2.09640 -0.00002 -0.00067 -0.00076 -0.00142 2.09498 A39 2.08494 -0.00012 0.00077 0.00058 0.00135 2.08629 A40 2.11434 -0.00017 -0.00016 0.00167 0.00142 2.11576 A41 2.09633 -0.00060 -0.00269 -0.01555 -0.01831 2.07802 A42 2.07164 0.00077 0.00235 0.01519 0.01748 2.08912 A43 2.11133 0.00160 -0.00394 0.01890 0.01494 2.12628 A44 2.12127 -0.00141 0.00736 -0.00693 0.00041 2.12168 A45 2.05058 -0.00019 -0.00344 -0.01194 -0.01537 2.03521 A46 2.11582 0.00006 0.00283 0.00503 0.00786 2.12368 A47 2.09834 0.00004 -0.00298 -0.00720 -0.01019 2.08815 A48 2.06898 -0.00010 0.00022 0.00216 0.00237 2.07135 A49 2.10106 0.00003 -0.00097 0.00151 0.00052 2.10158 A50 2.08546 -0.00007 0.00165 -0.00169 -0.00002 2.08544 A51 2.09667 0.00003 -0.00069 0.00018 -0.00050 2.09617 A52 2.08147 -0.00021 0.00060 -0.00153 -0.00096 2.08051 A53 2.10106 0.00013 -0.00068 0.00090 0.00022 2.10129 A54 2.10062 0.00008 0.00008 0.00057 0.00065 2.10128 A55 2.10127 0.00003 0.00008 0.00113 0.00119 2.10246 A56 2.09520 0.00007 -0.00033 0.00233 0.00200 2.09720 A57 2.08667 -0.00010 0.00027 -0.00352 -0.00325 2.08342 A58 2.11603 0.00028 0.00090 0.00559 0.00649 2.12252 A59 2.08646 -0.00013 -0.00105 -0.00435 -0.00540 2.08106 A60 2.08039 -0.00015 0.00024 -0.00135 -0.00110 2.07928 A61 2.13546 0.00100 -0.01430 0.01036 -0.00949 2.12596 A62 1.98363 0.00011 0.01152 0.02298 0.02901 2.01265 A63 2.16234 -0.00097 0.00244 -0.02217 -0.02518 2.13716 A64 2.01071 0.00054 0.00046 0.01950 0.01996 2.03067 A65 1.92897 0.00017 0.00087 0.00071 0.00151 1.93048 A66 1.83921 0.00026 0.00417 0.02500 0.02907 1.86828 A67 1.92554 0.00000 -0.00280 0.00131 -0.00155 1.92399 A68 1.93214 -0.00013 -0.00112 -0.00753 -0.00876 1.92338 A69 1.90410 -0.00018 -0.00114 -0.01104 -0.01222 1.89188 A70 1.93349 -0.00010 0.00016 -0.00743 -0.00735 1.92613 A71 2.19023 -0.00140 -0.00622 0.01126 0.00484 2.19507 A72 1.94178 0.00146 0.01015 -0.01924 -0.00929 1.93249 A73 2.15042 -0.00009 -0.00499 0.00842 0.00323 2.15365 A74 2.01517 -0.00022 0.00517 0.00953 0.01470 2.02987 A75 1.84027 0.00018 0.00266 0.01677 0.01940 1.85967 A76 1.92887 -0.00013 -0.00048 -0.00610 -0.00661 1.92227 A77 1.92690 0.00003 -0.00153 0.00146 -0.00012 1.92677 A78 1.93118 0.00008 -0.00119 0.00014 -0.00106 1.93012 A79 1.93195 -0.00001 0.00033 -0.00139 -0.00112 1.93083 A80 1.90430 -0.00013 0.00023 -0.01010 -0.00991 1.89439 D1 -0.83031 -0.00036 -0.06584 -0.06305 -0.12939 -0.95969 D2 -2.92746 -0.00026 -0.04967 -0.03959 -0.08962 -3.01708 D3 1.41240 -0.00086 -0.04838 -0.06729 -0.11601 1.29639 D4 1.34048 -0.00028 -0.05127 -0.04714 -0.09872 1.24176 D5 -0.75667 -0.00018 -0.03509 -0.02369 -0.05896 -0.81563 D6 -2.69999 -0.00078 -0.03381 -0.05138 -0.08535 -2.78534 D7 -2.95116 0.00026 -0.05952 -0.05382 -0.11370 -3.06485 D8 1.23488 0.00037 -0.04334 -0.03036 -0.07393 1.16094 D9 -0.70844 -0.00024 -0.04205 -0.05806 -0.10032 -0.80877 D10 0.61168 0.00026 0.05311 0.03754 0.08983 0.70151 D11 -2.56681 0.00059 0.06795 0.05370 0.12124 -2.44557 D12 -1.56268 -0.00068 0.02404 0.03012 0.05369 -1.50899 D13 1.54202 -0.00035 0.03889 0.04628 0.08509 1.62711 D14 2.68396 -0.00010 0.03634 0.02028 0.05561 2.73956 D15 -0.49453 0.00022 0.05118 0.03644 0.08701 -0.40752 D16 -2.44905 -0.00001 -0.59830 0.14229 -0.45529 -2.90434 D17 0.73319 0.00068 -0.56100 0.13031 -0.42997 0.30322 D18 -0.26543 0.00018 -0.59288 0.15388 -0.43957 -0.70499 D19 2.91681 0.00088 -0.55558 0.14190 -0.41425 2.50257 D20 1.83202 -0.00059 -0.59252 0.16003 -0.43265 1.39937 D21 -1.26892 0.00010 -0.55522 0.14805 -0.40733 -1.67625 D22 0.53462 0.00017 0.02538 0.06049 0.08474 0.61936 D23 -2.65442 0.00026 0.02256 0.09403 0.11613 -2.53829 D24 2.58030 0.00041 -0.00329 0.04370 0.03949 2.61978 D25 -0.60874 0.00050 -0.00610 0.07724 0.07088 -0.53786 D26 -1.64130 0.00058 0.02797 0.04666 0.07395 -1.56735 D27 1.45285 0.00067 0.02515 0.08021 0.10534 1.55819 D28 1.18083 0.00092 -0.38654 0.09585 -0.28966 0.89117 D29 -1.89949 -0.00135 -0.38052 -0.09882 -0.47851 -2.37799 D30 -2.89602 0.00093 -0.38821 0.09474 -0.29427 3.09289 D31 0.30685 -0.00134 -0.38218 -0.09994 -0.48312 -0.17628 D32 -0.77591 0.00061 -0.36550 0.08120 -0.28423 -1.06015 D33 2.42695 -0.00166 -0.35947 -0.11348 -0.47308 1.95387 D34 3.07526 -0.00004 0.00644 -0.02029 -0.01347 3.06179 D35 0.00654 0.00007 0.02583 -0.04705 -0.02129 -0.01474 D36 -0.01643 -0.00025 0.00940 -0.05693 -0.04696 -0.06340 D37 -3.08515 -0.00014 0.02880 -0.08369 -0.05478 -3.13993 D38 -0.35205 0.00001 -0.01588 -0.07785 -0.09437 -0.44641 D39 2.79277 -0.00011 -0.01094 -0.09250 -0.10412 2.68864 D40 2.73898 0.00013 -0.01918 -0.04274 -0.06123 2.67775 D41 -0.39939 0.00001 -0.01424 -0.05738 -0.07098 -0.47038 D42 -0.27243 0.00013 -0.03798 0.02937 -0.00717 -0.27961 D43 2.90027 -0.00018 -0.03863 0.01774 -0.02010 2.88017 D44 2.93976 0.00027 -0.01911 0.00519 -0.01311 2.92665 D45 -0.17072 -0.00004 -0.01976 -0.00644 -0.02604 -0.19676 D46 -0.07254 -0.00029 -0.00451 -0.01868 -0.02292 -0.09547 D47 3.10672 -0.00054 -0.02062 -0.03445 -0.05500 3.05172 D48 3.03701 0.00004 -0.00372 -0.00599 -0.00913 3.02788 D49 -0.06690 -0.00021 -0.01983 -0.02175 -0.04121 -0.10811 D50 2.69700 -0.00053 -0.07942 -0.08892 -0.16905 2.52795 D51 -0.43182 -0.00041 -0.07320 -0.07279 -0.14668 -0.57850 D52 -0.48387 -0.00024 -0.06366 -0.07282 -0.13579 -0.61966 D53 2.67049 -0.00011 -0.05744 -0.05669 -0.11342 2.55708 D54 3.14011 -0.00000 0.00674 -0.01251 -0.00584 3.13427 D55 -0.03608 0.00001 0.00381 -0.00838 -0.00461 -0.04069 D56 -0.01372 -0.00014 0.00083 -0.02797 -0.02714 -0.04086 D57 3.09328 -0.00012 -0.00210 -0.02385 -0.02591 3.06737 D58 -3.14129 -0.00000 -0.00824 0.01007 0.00188 -3.13940 D59 -0.04529 0.00008 -0.02236 0.04444 0.02194 -0.02335 D60 0.01272 0.00011 -0.00215 0.02563 0.02346 0.03618 D61 3.10872 0.00019 -0.01627 0.06000 0.04352 -3.13095 D62 0.00784 0.00006 0.00135 0.01084 0.01224 0.02008 D63 3.13537 0.00002 -0.00041 0.00317 0.00281 3.13817 D64 -3.09923 0.00005 0.00435 0.00702 0.01138 -3.08785 D65 0.02830 0.00001 0.00260 -0.00065 0.00195 0.03025 D66 -0.00048 0.00003 -0.00223 0.00955 0.00735 0.00687 D67 3.13379 -0.00000 -0.00164 0.00032 -0.00136 3.13243 D68 -3.12794 0.00008 -0.00046 0.01728 0.01688 -3.11106 D69 0.00633 0.00004 0.00013 0.00806 0.00817 0.01451 D70 -0.00049 -0.00005 0.00092 -0.01186 -0.01099 -0.01148 D71 -3.13737 -0.00003 0.00375 -0.01213 -0.00848 3.13734 D72 -3.13476 -0.00002 0.00033 -0.00264 -0.00232 -3.13708 D73 0.01155 0.00000 0.00316 -0.00292 0.00019 0.01174 D74 -0.00586 -0.00002 0.00130 -0.00617 -0.00490 -0.01076 D75 -3.10249 -0.00006 0.01533 -0.03929 -0.02417 -3.12666 D76 3.13105 -0.00004 -0.00152 -0.00590 -0.00740 3.12365 D77 0.03441 -0.00009 0.01251 -0.03902 -0.02666 0.00775 D78 -3.11925 -0.00006 0.00424 -0.00254 0.00168 -3.11757 D79 0.01171 -0.00010 0.01068 -0.00300 0.00764 0.01935 D80 0.01925 0.00005 -0.00050 0.01154 0.01101 0.03025 D81 -3.13298 0.00002 0.00595 0.01107 0.01696 -3.11602 D82 3.12206 0.00006 -0.00342 0.00113 -0.00236 3.11970 D83 -0.04655 0.00002 0.00066 -0.00368 -0.00307 -0.04962 D84 -0.01642 -0.00006 0.00135 -0.01307 -0.01168 -0.02810 D85 3.09815 -0.00010 0.00543 -0.01789 -0.01239 3.08576 D86 -0.00999 -0.00001 -0.00041 -0.00281 -0.00327 -0.01326 D87 3.13327 -0.00002 0.00007 -0.00451 -0.00446 3.12881 D88 -3.14113 0.00003 -0.00673 -0.00230 -0.00909 3.13296 D89 0.00214 0.00002 -0.00625 -0.00400 -0.01028 -0.00815 D90 -0.00277 -0.00003 0.00046 -0.00497 -0.00453 -0.00729 D91 -3.13553 0.00002 0.00003 0.00301 0.00305 -3.13248 D92 3.13714 -0.00002 -0.00002 -0.00326 -0.00333 3.13382 D93 0.00438 0.00003 -0.00045 0.00471 0.00425 0.00863 D94 0.00558 0.00002 0.00036 0.00344 0.00383 0.00940 D95 -3.12467 0.00005 -0.00115 0.00951 0.00841 -3.11626 D96 3.13834 -0.00003 0.00078 -0.00452 -0.00375 3.13459 D97 0.00810 0.00000 -0.00072 0.00155 0.00083 0.00893 D98 0.00429 0.00003 -0.00127 0.00588 0.00465 0.00895 D99 -3.11037 0.00007 -0.00531 0.01073 0.00543 -3.10494 D100 3.13459 -0.00000 0.00023 -0.00012 0.00014 3.13474 D101 0.01993 0.00004 -0.00382 0.00472 0.00092 0.02085 D102 3.08108 0.00161 -0.00903 0.16954 0.15958 -3.04252 D103 0.00185 -0.00078 -0.00226 -0.02993 -0.03126 -0.02941 D104 1.04665 -0.00005 -0.00530 0.00073 -0.00463 1.04202 D105 3.13467 0.00004 -0.00374 0.00681 0.00309 3.13777 D106 -1.06071 0.00007 -0.00260 0.01323 0.01067 -1.05004 D107 3.11344 -0.00056 -0.04449 0.03444 -0.01005 3.10339 D108 0.01140 0.00015 -0.00817 0.02268 0.01450 0.02590 D109 3.13952 -0.00002 0.00050 0.00453 0.00507 -3.13859 D110 -1.05622 0.00011 0.00039 0.01131 0.01168 -1.04454 D111 1.05221 -0.00012 -0.00064 -0.00439 -0.00504 1.04717 Item Value Threshold Converged? Maximum Force 0.002411 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 1.387948 0.001800 NO RMS Displacement 0.290754 0.001200 NO Predicted change in Energy=-1.060543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032386 0.054864 -0.272802 2 6 0 -0.037328 0.211402 1.247487 3 6 0 1.332223 0.001315 1.875120 4 6 0 2.384857 0.460148 1.134942 5 1 0 3.383481 0.408971 1.559828 6 6 0 2.228670 1.079960 -0.150291 7 6 0 1.078081 0.981008 -0.878113 8 6 0 0.851668 1.686201 -2.132483 9 6 0 1.368325 2.989287 -2.332945 10 6 0 1.166685 3.673164 -3.532276 11 6 0 0.423439 3.088069 -4.559114 12 6 0 -0.124634 1.813152 -4.372120 13 6 0 0.079339 1.126300 -3.179100 14 1 0 -0.339197 0.133137 -3.052185 15 1 0 -0.709092 1.349723 -5.164956 16 1 0 0.257717 3.623206 -5.492282 17 1 0 1.574585 4.675540 -3.653369 18 1 0 1.904718 3.471207 -1.521040 19 1 0 3.066235 1.635152 -0.565082 20 6 0 1.482500 -0.628118 3.183398 21 6 0 0.448402 -0.595239 4.151710 22 6 0 0.605559 -1.172644 5.409830 23 6 0 1.797503 -1.821043 5.747118 24 6 0 2.826120 -1.890731 4.804116 25 6 0 2.671709 -1.311788 3.546519 26 1 0 3.471232 -1.408414 2.818344 27 1 0 3.751890 -2.412376 5.041891 28 1 0 1.916832 -2.279382 6.727038 29 1 0 -0.208214 -1.116077 6.130865 30 1 0 -0.491495 -0.106100 3.916854 31 1 0 -0.720184 -0.589432 1.573282 32 6 0 -0.747702 1.537123 1.585512 33 8 0 -1.819633 1.829326 1.100696 34 8 0 -0.172931 2.266421 2.564549 35 6 0 -0.882396 3.439836 2.984159 36 1 0 -1.877132 3.174947 3.362067 37 1 0 -0.289339 3.907143 3.776251 38 1 0 -1.004969 4.130337 2.141699 39 6 0 0.251217 -1.404915 -0.705404 40 8 0 0.572306 -1.775654 -1.816934 41 8 0 -0.042162 -2.251000 0.303719 42 6 0 0.073995 -3.647862 0.014248 43 1 0 -0.200087 -4.179631 0.929831 44 1 0 -0.599933 -3.920596 -0.806434 45 1 0 1.100664 -3.892561 -0.281858 46 1 0 -0.977551 0.303052 -0.630200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529916 0.000000 3 C 2.511178 1.521095 0.000000 4 C 2.771303 2.437523 1.366173 0.000000 5 H 3.835853 3.440716 2.115007 1.086461 0.000000 6 C 2.426828 2.800521 2.463611 1.435404 2.169867 7 C 1.522374 2.520835 2.933374 2.455881 3.403771 8 C 2.605935 3.793355 4.373860 3.811816 4.655594 9 C 3.826194 4.744681 5.161113 4.410910 5.086509 10 C 5.000290 6.023253 6.538334 5.795718 6.441946 11 C 5.265522 6.496471 7.193977 6.570800 7.306222 12 C 4.463254 5.844074 6.665822 6.201282 7.033250 13 C 3.097861 4.521650 5.327330 4.936611 5.821456 14 H 2.805204 4.310966 5.204744 5.005941 5.933387 15 H 5.114647 6.547248 7.453042 7.074785 7.928234 16 H 6.326674 7.559890 8.279569 7.645244 8.356672 17 H 5.929356 6.822403 7.243708 6.430708 6.975181 18 H 4.090858 4.697085 4.888947 4.043668 4.588658 19 H 3.433217 3.865821 3.410397 2.176004 2.473744 20 C 3.809805 2.600465 1.459575 2.488923 2.706522 21 C 4.491327 3.053051 2.513937 3.736922 4.042398 22 C 5.841884 4.433281 3.794785 4.909844 5.004086 23 C 6.547832 5.267268 4.304630 5.178897 5.002168 24 C 6.112723 5.026719 3.793492 4.379975 4.015555 25 C 4.839522 3.865816 2.512376 3.006283 2.722971 26 H 4.849951 4.171497 2.729902 2.739630 2.212340 27 H 6.940313 5.969915 4.659306 5.038295 4.496719 28 H 7.615615 6.328366 5.393000 6.244646 6.006526 29 H 6.514288 5.063476 4.661854 5.845318 6.010027 30 H 4.225349 2.726279 2.739738 4.041419 4.564681 31 H 2.095115 1.101713 2.156957 3.306817 4.223394 32 C 2.501791 1.541567 2.601666 3.343024 4.282530 33 O 2.909499 2.411605 3.724990 4.421940 5.413004 34 O 3.603290 2.444615 2.805620 3.442191 4.136140 35 C 4.785672 3.762042 4.237680 4.793025 5.423336 36 H 5.156884 4.079085 4.752148 5.522207 6.210696 37 H 5.598071 4.485161 4.636729 5.099962 5.535283 38 H 4.849268 4.134489 4.752089 5.096544 5.783220 39 C 1.538176 2.551376 3.131320 3.379017 4.269958 40 O 2.454925 3.702799 4.167296 4.122830 4.906915 41 O 2.378013 2.637071 3.071020 3.732516 4.515339 42 C 3.714069 4.053046 4.285146 4.844768 5.458883 43 H 4.408097 4.405515 4.552127 5.315219 5.856118 44 H 4.060650 4.648497 5.128874 5.645248 6.341288 45 H 4.089433 4.525089 4.457403 4.754213 5.206365 46 H 1.099683 2.101934 3.420925 3.800814 4.881193 6 7 8 9 10 6 C 0.000000 7 C 1.365054 0.000000 8 C 2.488524 1.456709 0.000000 9 C 3.024848 2.496790 1.416034 0.000000 10 C 4.392078 3.781552 2.450853 1.395257 0.000000 11 C 5.170018 4.291623 2.834987 2.420412 1.396119 12 C 4.888707 3.787752 2.446478 2.787553 2.415054 13 C 3.714224 2.512595 1.416118 2.418302 2.791697 14 H 3.988911 2.730229 2.162411 3.404486 3.876849 15 H 5.818083 4.659072 3.427110 3.876095 3.403316 16 H 6.236155 5.380033 3.923393 3.408330 2.161097 17 H 5.062369 4.647378 3.431013 2.151630 1.088946 18 H 2.775240 2.701438 2.160792 1.085889 2.151871 19 H 1.087109 2.116282 2.713606 2.800343 4.070138 20 C 3.819395 4.387336 5.832033 6.597628 7.981293 21 C 4.948015 5.308501 6.697662 7.466314 8.819231 22 C 6.214793 6.663312 8.069699 8.823494 10.186166 23 C 6.586437 7.229298 8.676605 9.413335 10.802379 24 C 5.807590 6.602292 8.050423 8.767975 10.159040 25 C 4.425284 5.232010 6.674694 7.400415 8.787729 26 H 4.068016 5.010021 6.399175 7.092092 8.453623 27 H 6.440136 7.328763 8.756784 9.447092 10.827438 28 H 7.660291 8.316969 9.764810 10.494904 11.884824 29 H 7.086177 7.428197 8.789712 9.538112 10.872142 30 H 5.034650 5.161113 6.450651 7.218056 8.515981 31 H 3.801751 3.421897 4.624058 5.694533 6.913518 32 C 3.475744 3.116440 4.050147 4.684085 5.866797 33 O 4.302938 3.609997 4.196400 4.826849 5.812251 34 O 3.813887 3.881912 4.842371 5.184925 6.398810 35 C 5.007247 4.980608 5.679985 5.791402 6.834991 36 H 5.795105 5.614782 6.312906 6.557486 7.552815 37 H 5.454454 5.665264 6.414641 6.396295 7.455825 38 H 5.001443 4.834939 5.262084 5.192009 6.092543 39 C 3.223829 2.531040 3.457180 4.817243 5.883551 40 O 3.698077 2.955737 3.487414 4.858454 5.743284 41 O 4.056858 3.619054 4.715460 6.033414 7.160439 42 C 5.198268 4.819848 5.802194 7.157957 8.207876 43 H 5.893116 5.615565 6.700145 8.031127 9.134815 44 H 5.782480 5.181370 5.941526 7.345118 8.259319 45 H 5.100556 4.909960 5.882975 7.185988 8.234669 46 H 3.333729 2.178694 2.741531 3.952003 4.937352 11 12 13 14 15 11 C 0.000000 12 C 1.400273 0.000000 13 C 2.423094 1.391642 0.000000 14 H 3.403538 2.147257 1.085197 0.000000 15 H 2.161369 1.088552 2.148294 2.465908 0.000000 16 H 1.088410 2.162696 3.408397 4.300112 2.492105 17 H 2.159994 3.405468 3.880438 4.965622 4.308263 18 H 3.401599 3.872476 3.402904 4.303750 4.960929 19 H 5.004761 4.970600 4.001696 4.476461 5.957634 20 C 8.653216 8.101143 6.747460 6.540687 8.854938 21 C 9.457581 8.876058 7.539276 7.283334 9.587645 22 C 10.842817 10.253521 8.906838 8.614135 10.950650 23 C 11.498080 10.922498 9.555955 9.263479 11.636586 24 C 10.873427 10.326132 8.965434 8.708430 11.062579 25 C 9.492878 8.960447 7.609113 7.395692 9.716133 26 H 9.161566 8.660918 7.341597 7.166510 9.424198 27 H 11.554773 11.022982 9.674427 9.419697 11.757273 28 H 12.586380 12.004487 10.635159 10.321972 12.707690 29 H 11.504325 10.904131 9.580521 9.268555 11.572667 30 H 9.103947 8.516173 7.224764 6.974807 9.200328 31 H 7.241420 6.440100 5.115477 4.697042 7.011725 32 C 6.444644 5.996481 4.853277 4.862745 6.753179 33 O 6.216852 5.729310 4.734658 4.723893 6.381356 34 O 7.195647 6.951630 5.861144 6.010511 7.802118 35 C 7.663544 7.571997 6.653055 6.904113 8.414670 36 H 8.248956 8.046327 7.128225 7.263641 8.798061 37 H 8.405787 8.414742 7.499728 7.802125 9.309231 38 H 6.930192 6.969518 6.205712 6.587662 7.823462 39 C 5.921794 4.893058 3.543411 2.867329 5.328961 40 O 5.585474 4.460295 3.243432 2.449524 4.755966 41 O 7.236684 6.195773 4.852931 4.127279 6.581520 42 C 8.149265 7.007306 5.743702 4.885662 7.239698 43 H 9.128897 8.001863 6.716717 5.871607 8.244954 44 H 8.015690 6.768744 5.618017 4.641566 6.839949 45 H 8.214789 7.126483 5.884393 5.094522 7.389276 46 H 5.015521 4.124298 2.879521 2.510454 4.661716 16 17 18 19 20 16 H 0.000000 17 H 2.494623 0.000000 18 H 4.301915 2.471080 0.000000 19 H 6.009778 4.583285 2.373620 0.000000 20 C 9.738648 8.653245 6.254156 4.656362 0.000000 21 C 10.527973 9.485181 7.130002 5.837450 1.417063 22 C 11.915419 10.829674 8.443347 7.045439 2.454085 23 C 12.583119 11.429105 8.991414 7.307450 2.845164 24 C 11.958930 10.780135 8.343078 6.427892 2.454839 25 C 10.577402 9.428158 7.010382 5.073989 1.418971 26 H 10.232809 9.082667 6.715275 4.568904 2.167298 27 H 12.633538 11.427456 9.005590 6.949155 3.433323 28 H 13.671319 12.499636 10.054859 8.355819 3.933535 29 H 12.560870 11.508798 9.168386 7.945249 3.432810 30 H 10.148935 9.189181 6.936112 5.981401 2.169589 31 H 8.284009 7.765551 5.740534 4.884501 2.728697 32 C 7.446998 6.533648 4.519588 4.379587 3.495041 33 O 7.141480 6.497906 4.841494 5.165678 4.613108 34 O 8.181616 6.893487 4.739216 4.548108 3.391428 35 C 8.554737 7.184740 5.297717 5.607645 4.709637 36 H 9.119101 7.961311 6.183437 6.498488 5.077633 37 H 9.289004 7.698305 5.750237 5.938771 4.905047 38 H 7.754303 6.366644 4.724023 5.488835 5.469509 39 C 6.942351 6.885763 5.213050 4.145603 4.152379 40 O 6.538719 6.781959 5.421478 4.406860 5.210433 41 O 8.257715 8.139372 6.313774 5.051646 3.640177 42 C 9.122722 9.218579 7.509313 6.099128 4.598505 43 H 10.116194 10.127647 8.304955 6.834861 4.530221 44 H 8.921978 9.312740 7.837263 6.660734 5.576351 45 H 9.183999 9.219764 7.510469 5.873610 4.776021 46 H 6.015742 5.896744 4.374731 4.258043 4.632759 21 22 23 24 25 21 C 0.000000 22 C 1.393183 0.000000 23 C 2.422394 1.398183 0.000000 24 C 2.785224 2.411106 1.397198 0.000000 25 C 2.413046 2.785726 2.422027 1.393043 0.000000 26 H 3.402443 3.870849 3.398433 2.142916 1.085731 27 H 3.873943 3.401722 2.160243 1.088899 2.148074 28 H 3.409535 2.163179 1.088373 2.162286 3.409073 29 H 2.149296 1.088723 2.160356 3.401108 3.874417 30 H 1.085275 2.137760 3.395645 3.870234 3.405391 31 H 2.830887 4.100833 5.027576 4.970708 3.990038 32 C 3.544433 4.878479 5.922356 5.906081 4.863559 33 O 4.509012 5.784636 6.928066 7.009791 6.001733 34 O 3.330801 4.530876 5.542447 5.593915 4.675449 35 C 4.406363 5.419674 6.518639 6.743907 5.960356 36 H 4.499550 5.409125 6.644646 7.061245 6.391930 37 H 4.577847 5.410514 6.407132 6.661677 6.004817 38 H 5.336993 6.433978 7.501453 7.617018 6.716264 39 C 4.928085 6.129894 6.648249 6.100898 4.893496 40 O 6.085512 7.251955 7.662771 6.995086 5.778347 41 O 4.217729 5.258780 5.761929 5.348870 4.331624 42 C 5.155316 5.959997 6.258877 5.796942 4.968128 43 H 4.863015 5.455404 5.723597 5.422830 4.828953 44 H 6.061370 6.902636 7.287309 6.880150 6.038022 45 H 5.563659 6.327589 6.412903 5.731636 4.876990 46 H 5.070201 6.416064 7.272062 6.986586 5.776658 26 27 28 29 30 26 H 0.000000 27 H 2.455783 0.000000 28 H 4.295653 2.494964 0.000000 29 H 4.959494 4.306818 2.494899 0.000000 30 H 4.313462 4.958925 4.291890 2.449928 0.000000 31 H 4.448469 5.945908 6.030836 4.616388 2.403797 32 C 5.291074 6.913134 6.935469 5.290629 2.863735 33 O 6.436344 8.035355 7.905591 6.047700 3.666138 34 O 5.181578 6.590340 6.508283 4.915399 2.749376 35 C 6.518213 7.743336 7.386086 5.577869 3.687328 36 H 7.064547 8.107150 7.447610 5.372562 3.604587 37 H 6.581385 7.607214 7.200515 5.548291 4.020791 38 H 7.153459 8.593364 8.405161 6.638759 4.621929 39 C 4.773396 6.804491 7.666822 6.857776 4.858376 40 O 5.479457 7.586742 8.663772 8.013225 6.065922 41 O 4.401957 6.072162 6.715466 5.938961 4.225783 42 C 4.941589 6.350632 7.094387 6.625903 5.300395 43 H 4.972395 5.970792 6.457546 6.036240 5.059731 44 H 6.002038 7.444192 8.110542 7.492990 6.072198 45 H 4.626211 6.128805 7.238307 7.109504 5.873792 46 H 5.883302 7.868531 8.317173 6.951101 4.591226 31 32 33 34 35 31 H 0.000000 32 C 2.126769 0.000000 33 O 2.698614 1.212215 0.000000 34 O 3.072132 1.349351 2.246229 0.000000 35 C 4.272223 2.365306 2.649451 1.433986 0.000000 36 H 4.325371 2.667251 2.632072 2.089439 1.096576 37 H 5.025723 3.259821 3.717220 2.042974 1.094305 38 H 4.762396 2.664636 2.653680 2.084531 1.096153 39 C 2.607881 3.860275 4.243905 4.934694 6.194318 40 O 3.817226 4.928849 5.218220 6.007590 7.236573 41 O 2.198252 4.060869 4.521464 5.053271 6.346367 42 C 3.523534 5.479792 5.896251 6.445443 7.744063 43 H 3.684298 5.780231 6.225728 6.650159 7.920990 44 H 4.095627 5.960700 6.179516 7.058685 8.283981 45 H 4.203295 6.031997 6.571117 6.903414 8.268219 46 H 2.391254 2.546594 2.456545 3.835185 4.786654 36 37 38 39 40 36 H 0.000000 37 H 1.796871 0.000000 38 H 1.778408 1.798250 0.000000 39 C 6.484546 6.971040 6.350040 0.000000 40 O 7.571674 8.019997 7.282809 1.214926 0.000000 41 O 6.493190 7.074059 6.710189 1.349171 2.258471 42 C 7.846369 8.447649 8.135759 2.362227 2.665840 43 H 7.925785 8.573564 8.436351 3.252186 3.731007 44 H 8.327928 9.075846 8.583301 2.657690 2.645001 45 H 8.490885 8.901446 8.641423 2.662580 2.667755 46 H 4.999522 5.734101 4.725704 2.105393 2.851563 41 42 43 44 45 41 O 0.000000 42 C 1.431260 0.000000 43 H 2.033856 1.093705 0.000000 44 H 2.081129 1.096395 1.800442 0.000000 45 H 2.084148 1.096178 1.800709 1.779886 0.000000 46 H 2.875820 4.138935 4.809635 4.244156 4.695049 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.758736 0.549774 0.623208 2 6 0 -0.554697 -0.230357 0.706454 3 6 0 -1.347827 -0.091311 -0.584026 4 6 0 -0.595344 -0.035299 -1.722911 5 1 0 -1.102810 -0.011900 -2.683291 6 6 0 0.839234 -0.083762 -1.718084 7 6 0 1.577213 0.129569 -0.589701 8 6 0 3.025108 -0.019059 -0.530432 9 6 0 3.679951 -1.026202 -1.280094 10 6 0 5.066700 -1.174669 -1.239758 11 6 0 5.840286 -0.338865 -0.432205 12 6 0 5.212185 0.643752 0.342856 13 6 0 3.829748 0.797858 0.300586 14 1 0 3.356678 1.572367 0.895557 15 1 0 5.805850 1.297935 0.978901 16 1 0 6.921384 -0.458458 -0.392688 17 1 0 5.539248 -1.961488 -1.825778 18 1 0 3.081199 -1.712244 -1.871700 19 1 0 1.355985 -0.281842 -2.653786 20 6 0 -2.806653 -0.044655 -0.580648 21 6 0 -3.570754 -0.633458 0.457393 22 6 0 -4.963694 -0.611684 0.443161 23 6 0 -5.651144 0.013557 -0.601539 24 6 0 -4.924335 0.624079 -1.626807 25 6 0 -3.531527 0.601131 -1.615538 26 1 0 -2.988045 1.111792 -2.404629 27 1 0 -5.443514 1.135896 -2.435632 28 1 0 -6.739229 0.037772 -0.608040 29 1 0 -5.515366 -1.085631 1.253316 30 1 0 -3.065891 -1.119479 1.286078 31 1 0 -1.104827 0.248718 1.532054 32 6 0 -0.257583 -1.668896 1.174172 33 8 0 0.408752 -1.895042 2.161249 34 8 0 -0.912740 -2.640185 0.504757 35 6 0 -0.751236 -3.975660 1.001487 36 1 0 -1.101845 -4.046953 2.038053 37 1 0 -1.343526 -4.631696 0.356265 38 1 0 0.305499 -4.265578 0.973009 39 6 0 0.543087 2.072307 0.660307 40 8 0 1.373147 2.914128 0.380338 41 8 0 -0.686152 2.369060 1.130593 42 6 0 -0.996425 3.760160 1.261281 43 1 0 -2.016018 3.816512 1.653001 44 1 0 -0.291715 4.241008 1.949940 45 1 0 -0.928490 4.259807 0.287965 46 1 0 1.285192 0.319925 1.560926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3482197 0.1363776 0.1171895 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2284.7428866687 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.53D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998221 -0.057722 0.002054 -0.014812 Ang= -6.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27251051 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008468519 -0.000783151 -0.008746021 2 6 0.001358544 -0.004464241 0.008157101 3 6 0.004532980 0.009194187 -0.012434984 4 6 0.000131470 -0.007125131 0.014091004 5 1 0.001023208 0.000523016 -0.001319249 6 6 -0.005807476 0.006782912 -0.011955421 7 6 0.007995616 -0.005373380 0.011988915 8 6 -0.004710655 0.008446774 -0.014529092 9 6 -0.000189025 -0.005061726 -0.000112639 10 6 0.000087659 -0.000308341 0.001832947 11 6 -0.001185038 -0.001796514 -0.000626977 12 6 0.001349311 0.002607631 -0.000780238 13 6 0.001084627 0.000121042 0.005459740 14 1 0.001291047 -0.000173783 -0.000758044 15 1 0.000481608 0.000564850 0.000983639 16 1 0.000317101 -0.000456967 0.001036271 17 1 -0.000503200 -0.001257195 0.000067529 18 1 0.000782914 0.000277706 -0.000131494 19 1 0.000498959 0.000485121 0.001604469 20 6 0.001509874 -0.007063684 0.015180763 21 6 0.001874592 -0.000465280 -0.005279950 22 6 0.001645687 -0.001005911 0.000349157 23 6 -0.001263891 0.000310792 0.000297527 24 6 0.000054255 0.000211291 -0.000789204 25 6 -0.004190717 0.003625133 -0.002024755 26 1 0.000106270 0.000032240 -0.000268713 27 1 -0.001135679 0.000655246 -0.000177693 28 1 -0.000108830 0.000639470 -0.001080223 29 1 0.000871941 -0.000163532 -0.000913298 30 1 0.000587629 0.001098679 0.000167643 31 1 0.001734829 0.007877140 0.003924060 32 6 -0.009579545 -0.002113253 0.010348412 33 8 0.000075404 0.002005829 -0.005815364 34 8 0.008564538 -0.005782080 -0.001741609 35 6 -0.005166209 0.003539915 -0.002158400 36 1 0.001771266 -0.000115605 -0.000695555 37 1 0.000696060 -0.003463450 -0.002504274 38 1 0.000333188 -0.000846583 0.001546979 39 6 -0.001478656 -0.000592507 -0.002535387 40 8 -0.000193184 0.002777139 0.006303252 41 8 0.000516580 -0.003032453 0.000737161 42 6 0.000202698 -0.005058408 -0.004724206 43 1 0.000581782 0.002573343 -0.001333873 44 1 0.001011432 -0.000208155 0.001600442 45 1 -0.001612028 0.000408872 0.000980522 46 1 0.002519584 0.001953000 -0.003220871 ------------------------------------------------------------------- Cartesian Forces: Max 0.015180763 RMS 0.004350721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012751827 RMS 0.002514662 Search for a local minimum. Step number 17 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 3.21D-03 DEPred=-1.06D-03 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.55D+00 DXMaxT set to 1.28D+00 ITU= -1 1 1 0 1 1 1 1 1 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00344 0.00781 0.00979 0.01340 Eigenvalues --- 0.01525 0.01526 0.01734 0.01917 0.02154 Eigenvalues --- 0.02243 0.02444 0.02584 0.02690 0.02697 Eigenvalues --- 0.02733 0.02755 0.02764 0.02778 0.02788 Eigenvalues --- 0.02796 0.02820 0.02831 0.02832 0.02848 Eigenvalues --- 0.02870 0.02870 0.02874 0.02875 0.02888 Eigenvalues --- 0.02888 0.02902 0.02903 0.04160 0.04293 Eigenvalues --- 0.05305 0.05534 0.05768 0.05971 0.06567 Eigenvalues --- 0.06825 0.10338 0.10402 0.10594 0.10658 Eigenvalues --- 0.12254 0.14726 0.15416 0.15834 0.15937 Eigenvalues --- 0.15970 0.15986 0.15993 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16003 0.16015 Eigenvalues --- 0.16024 0.16048 0.16126 0.16142 0.16385 Eigenvalues --- 0.17629 0.21212 0.21973 0.21998 0.22015 Eigenvalues --- 0.22040 0.22291 0.22874 0.23489 0.23538 Eigenvalues --- 0.24706 0.24894 0.24970 0.24989 0.25118 Eigenvalues --- 0.25575 0.26340 0.26904 0.27561 0.28755 Eigenvalues --- 0.29168 0.29937 0.31529 0.31938 0.31950 Eigenvalues --- 0.31964 0.32020 0.32054 0.32083 0.32137 Eigenvalues --- 0.32793 0.33186 0.33189 0.33197 0.33253 Eigenvalues --- 0.33272 0.33290 0.33497 0.33676 0.33688 Eigenvalues --- 0.33724 0.34164 0.34664 0.36223 0.37320 Eigenvalues --- 0.43661 0.44961 0.48221 0.50030 0.50154 Eigenvalues --- 0.50223 0.51433 0.52197 0.52668 0.53163 Eigenvalues --- 0.53395 0.54627 0.55053 0.55465 0.55743 Eigenvalues --- 0.56366 0.56562 0.57230 0.57383 0.58511 Eigenvalues --- 0.99570 1.00111 RFO step: Lambda=-7.43787077D-04 EMin= 6.61923376D-06 Quartic linear search produced a step of -0.77475. Iteration 1 RMS(Cart)= 0.17960193 RMS(Int)= 0.00773254 Iteration 2 RMS(Cart)= 0.01576955 RMS(Int)= 0.00018724 Iteration 3 RMS(Cart)= 0.00014888 RMS(Int)= 0.00018033 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89112 0.00953 0.04106 0.00184 0.04308 2.93420 R2 2.87687 0.00256 -0.00229 0.00499 0.00280 2.87967 R3 2.90673 0.00254 0.00928 -0.00337 0.00590 2.91264 R4 2.07810 -0.00083 -0.00271 0.00014 -0.00257 2.07553 R5 2.87445 0.00201 -0.00756 -0.00018 -0.00768 2.86677 R6 2.08194 -0.00564 -0.01693 -0.00067 -0.01760 2.06433 R7 2.91314 -0.00453 -0.00874 0.00032 -0.00842 2.90472 R8 2.58169 -0.00465 -0.01364 -0.00208 -0.01584 2.56585 R9 2.75820 0.00581 0.02742 0.00492 0.03234 2.79054 R10 2.05311 0.00040 -0.00086 0.00004 -0.00082 2.05230 R11 2.71252 0.00835 0.02074 0.00467 0.02524 2.73776 R12 2.57958 -0.00414 -0.01401 -0.00079 -0.01488 2.56470 R13 2.05434 0.00002 -0.00078 -0.00046 -0.00123 2.05310 R14 2.75278 0.00813 0.03046 0.00567 0.03613 2.78891 R15 2.67592 -0.00550 -0.00951 -0.00193 -0.01144 2.66448 R16 2.67607 -0.00540 -0.01189 -0.00337 -0.01526 2.66081 R17 2.63665 -0.00251 -0.00468 -0.00044 -0.00512 2.63153 R18 2.05203 0.00041 0.00098 -0.00042 0.00055 2.05259 R19 2.63828 -0.00070 0.00163 -0.00017 0.00145 2.63973 R20 2.05781 -0.00135 -0.00238 -0.00070 -0.00308 2.05473 R21 2.64613 -0.00297 -0.00733 -0.00101 -0.00834 2.63779 R22 2.05680 -0.00116 -0.00220 -0.00057 -0.00278 2.05402 R23 2.62982 -0.00004 0.00388 0.00068 0.00456 2.63438 R24 2.05707 -0.00122 -0.00186 -0.00081 -0.00267 2.05439 R25 2.05072 -0.00043 -0.00213 -0.00074 -0.00288 2.04785 R26 2.67786 -0.00630 -0.01272 -0.00324 -0.01596 2.66190 R27 2.68147 -0.00687 -0.01212 -0.00232 -0.01444 2.66702 R28 2.63273 -0.00074 0.00234 0.00047 0.00281 2.63555 R29 2.05087 -0.00005 0.00124 -0.00108 0.00016 2.05103 R30 2.64218 -0.00229 -0.00512 -0.00133 -0.00644 2.63574 R31 2.05739 -0.00127 -0.00219 -0.00073 -0.00293 2.05446 R32 2.64032 -0.00075 0.00051 0.00018 0.00069 2.64102 R33 2.05673 -0.00125 -0.00223 -0.00072 -0.00295 2.05377 R34 2.63247 -0.00161 -0.00205 -0.00095 -0.00299 2.62948 R35 2.05772 -0.00132 -0.00227 -0.00079 -0.00306 2.05466 R36 2.05173 0.00026 -0.00024 0.00015 -0.00008 2.05165 R37 2.29076 0.00274 0.00129 0.00006 0.00135 2.29210 R38 2.54990 -0.00499 -0.00719 -0.00121 -0.00840 2.54151 R39 2.70984 -0.00067 0.00643 0.00138 0.00781 2.71766 R40 2.07223 -0.00182 -0.00455 -0.00123 -0.00579 2.06644 R41 2.06794 -0.00291 -0.00568 -0.00125 -0.00693 2.06100 R42 2.07143 -0.00176 -0.00387 -0.00121 -0.00508 2.06635 R43 2.29588 -0.00667 -0.00587 0.00125 -0.00462 2.29126 R44 2.54956 0.00113 0.00339 -0.00281 0.00058 2.55014 R45 2.70469 0.00295 0.00974 0.00236 0.01210 2.71679 R46 2.06680 -0.00251 -0.00468 -0.00107 -0.00575 2.06105 R47 2.07189 -0.00177 -0.00406 -0.00141 -0.00547 2.06642 R48 2.07148 -0.00187 -0.00423 -0.00148 -0.00571 2.06576 A1 1.94353 -0.00417 0.00889 -0.00945 0.00017 1.94369 A2 1.96390 0.00551 -0.01955 0.02560 0.00600 1.96990 A3 1.83176 0.00286 0.01848 0.00326 0.02140 1.85316 A4 1.94744 -0.00226 -0.01176 -0.00221 -0.01415 1.93329 A5 1.94368 -0.00006 -0.00376 -0.01420 -0.01787 1.92581 A6 1.82703 -0.00136 0.00904 -0.00278 0.00590 1.83293 A7 1.93357 -0.00050 0.01433 0.00252 0.01748 1.95105 A8 1.82113 0.00332 0.01579 0.00701 0.02265 1.84377 A9 1.90380 -0.00017 -0.00849 -0.01183 -0.02066 1.88314 A10 1.91309 0.00097 0.01169 -0.00279 0.00880 1.92189 A11 2.02997 -0.00097 -0.01110 0.00332 -0.00803 2.02194 A12 1.84903 -0.00221 -0.02137 0.00229 -0.01887 1.83016 A13 2.00843 0.00392 0.03211 -0.00135 0.03117 2.03960 A14 2.12012 -0.00292 -0.03530 0.00524 -0.03016 2.08996 A15 2.15452 -0.00101 0.00246 -0.00378 -0.00140 2.15312 A16 2.07203 0.00308 0.02337 0.00486 0.02815 2.10018 A17 2.14873 -0.00277 -0.01121 -0.00373 -0.01484 2.13389 A18 2.06067 -0.00037 -0.01248 -0.00124 -0.01376 2.04690 A19 2.13864 0.00000 0.00146 0.00044 0.00191 2.14055 A20 2.06955 -0.00150 -0.01944 -0.00137 -0.02080 2.04875 A21 2.07486 0.00151 0.01777 0.00099 0.01876 2.09362 A22 1.99442 0.00405 0.02917 0.00182 0.03133 2.02575 A23 2.12954 -0.00168 -0.01638 0.00018 -0.01620 2.11335 A24 2.15921 -0.00236 -0.01327 -0.00188 -0.01515 2.14406 A25 2.10677 -0.00214 -0.00258 -0.00261 -0.00517 2.10160 A26 2.12914 -0.00044 -0.00116 -0.00041 -0.00155 2.12759 A27 2.04677 0.00260 0.00408 0.00295 0.00706 2.05382 A28 2.11765 -0.00056 -0.00088 -0.00070 -0.00158 2.11608 A29 2.07463 0.00070 0.00796 0.00124 0.00920 2.08382 A30 2.09042 -0.00013 -0.00710 -0.00055 -0.00766 2.08277 A31 2.09872 -0.00014 0.00100 -0.00069 0.00031 2.09902 A32 2.08591 0.00014 0.00097 0.00059 0.00157 2.08748 A33 2.09832 -0.00000 -0.00185 0.00011 -0.00174 2.09658 A34 2.08486 -0.00056 -0.00256 -0.00011 -0.00267 2.08219 A35 2.10087 0.00010 -0.00046 -0.00056 -0.00102 2.09985 A36 2.09734 0.00047 0.00309 0.00068 0.00378 2.10112 A37 2.10190 0.00003 -0.00005 0.00109 0.00106 2.10296 A38 2.09498 0.00003 0.00110 0.00010 0.00120 2.09618 A39 2.08629 -0.00006 -0.00104 -0.00120 -0.00225 2.08404 A40 2.11576 -0.00134 -0.00110 -0.00245 -0.00358 2.11218 A41 2.07802 0.00084 0.01418 -0.00129 0.01284 2.09087 A42 2.08912 0.00049 -0.01354 0.00352 -0.01008 2.07905 A43 2.12628 -0.00142 -0.01158 0.00287 -0.00870 2.11757 A44 2.12168 -0.00194 -0.00032 -0.00318 -0.00350 2.11818 A45 2.03521 0.00336 0.01191 0.00032 0.01222 2.04743 A46 2.12368 -0.00127 -0.00609 0.00028 -0.00582 2.11786 A47 2.08815 0.00033 0.00790 0.00112 0.00901 2.09715 A48 2.07135 0.00095 -0.00184 -0.00142 -0.00327 2.06808 A49 2.10158 -0.00020 -0.00041 0.00001 -0.00040 2.10118 A50 2.08544 0.00006 0.00002 -0.00045 -0.00044 2.08500 A51 2.09617 0.00014 0.00039 0.00045 0.00083 2.09700 A52 2.08051 -0.00057 0.00074 -0.00087 -0.00013 2.08038 A53 2.10129 0.00026 -0.00017 0.00075 0.00057 2.10186 A54 2.10128 0.00030 -0.00051 0.00015 -0.00036 2.10092 A55 2.10246 -0.00041 -0.00092 0.00006 -0.00086 2.10160 A56 2.09720 0.00010 -0.00155 0.00005 -0.00150 2.09570 A57 2.08342 0.00031 0.00252 -0.00010 0.00242 2.08584 A58 2.12252 -0.00090 -0.00503 0.00030 -0.00474 2.11778 A59 2.08106 0.00031 0.00419 0.00110 0.00529 2.08635 A60 2.07928 0.00059 0.00086 -0.00141 -0.00055 2.07873 A61 2.12596 0.00353 0.00736 0.00074 0.00924 2.13521 A62 2.01265 -0.00965 -0.02248 -0.00159 -0.02292 1.98972 A63 2.13716 0.00664 0.01951 0.00035 0.02100 2.15816 A64 2.03067 -0.00552 -0.01546 -0.00200 -0.01746 2.01321 A65 1.93048 0.00003 -0.00117 0.00036 -0.00081 1.92968 A66 1.86828 -0.00513 -0.02252 -0.00365 -0.02617 1.84211 A67 1.92399 0.00140 0.00120 -0.00039 0.00081 1.92480 A68 1.92338 0.00175 0.00679 0.00125 0.00804 1.93142 A69 1.89188 0.00075 0.00947 0.00154 0.01100 1.90288 A70 1.92613 0.00120 0.00570 0.00086 0.00655 1.93268 A71 2.19507 -0.00714 -0.00375 -0.01707 -0.02074 2.17433 A72 1.93249 0.01275 0.00720 0.02231 0.02958 1.96207 A73 2.15365 -0.00557 -0.00250 -0.00620 -0.00862 2.14502 A74 2.02987 -0.00332 -0.01139 -0.00208 -0.01347 2.01640 A75 1.85967 -0.00285 -0.01503 -0.00230 -0.01734 1.84234 A76 1.92227 0.00162 0.00512 0.00021 0.00533 1.92760 A77 1.92677 0.00016 0.00009 -0.00089 -0.00080 1.92597 A78 1.93012 0.00037 0.00082 0.00090 0.00173 1.93184 A79 1.93083 0.00031 0.00087 0.00063 0.00149 1.93232 A80 1.89439 0.00038 0.00768 0.00139 0.00907 1.90346 D1 -0.95969 0.00273 0.10024 -0.00933 0.09100 -0.86870 D2 -3.01708 -0.00004 0.06943 -0.01123 0.05800 -2.95908 D3 1.29639 0.00095 0.08988 -0.01221 0.07761 1.37400 D4 1.24176 0.00071 0.07648 0.00030 0.07690 1.31867 D5 -0.81563 -0.00206 0.04568 -0.00160 0.04391 -0.77172 D6 -2.78534 -0.00107 0.06612 -0.00258 0.06352 -2.72182 D7 -3.06485 0.00331 0.08809 0.01088 0.09929 -2.96556 D8 1.16094 0.00054 0.05728 0.00897 0.06630 1.22724 D9 -0.80877 0.00153 0.07773 0.00799 0.08590 -0.72286 D10 0.70151 -0.00064 -0.06960 0.00123 -0.06809 0.63342 D11 -2.44557 -0.00061 -0.09393 0.02288 -0.07069 -2.51626 D12 -1.50899 -0.00292 -0.04159 -0.02367 -0.06519 -1.57419 D13 1.62711 -0.00290 -0.06593 -0.00201 -0.06779 1.55932 D14 2.73956 0.00024 -0.04308 -0.00973 -0.05271 2.68685 D15 -0.40752 0.00027 -0.06741 0.01192 -0.05531 -0.46283 D16 -2.90434 0.00364 0.35274 -0.14163 0.21107 -2.69327 D17 0.30322 0.00322 0.33312 -0.12561 0.20748 0.51070 D18 -0.70499 0.00059 0.34055 -0.13584 0.20471 -0.50028 D19 2.50257 0.00017 0.32094 -0.11982 0.20112 2.70369 D20 1.39937 -0.00152 0.33519 -0.15581 0.17941 1.57878 D21 -1.67625 -0.00195 0.31558 -0.13979 0.17582 -1.50043 D22 0.61936 -0.00066 -0.06565 0.00828 -0.05735 0.56200 D23 -2.53829 -0.00115 -0.08997 0.01554 -0.07459 -2.61288 D24 2.61978 0.00363 -0.03059 0.01656 -0.01394 2.60584 D25 -0.53786 0.00315 -0.05491 0.02382 -0.03117 -0.56904 D26 -1.56735 0.00079 -0.05729 0.01972 -0.03748 -1.60483 D27 1.55819 0.00031 -0.08161 0.02697 -0.05471 1.50348 D28 0.89117 -0.00127 0.22441 -0.18852 0.03563 0.92680 D29 -2.37799 0.00357 0.37072 -0.19277 0.17779 -2.20020 D30 3.09289 -0.00286 0.22799 -0.19269 0.03555 3.12844 D31 -0.17628 0.00198 0.37430 -0.19694 0.17772 0.00144 D32 -1.06015 -0.00393 0.22021 -0.19240 0.02766 -1.03249 D33 1.95387 0.00091 0.36652 -0.19666 0.16983 2.12370 D34 3.06179 -0.00036 0.01043 0.00257 0.01294 3.07473 D35 -0.01474 0.00083 0.01649 0.00486 0.02124 0.00649 D36 -0.06340 0.00016 0.03638 -0.00493 0.03114 -0.03226 D37 -3.13993 0.00135 0.04244 -0.00265 0.03943 -3.10049 D38 -0.44641 0.00062 0.07311 0.01897 0.09226 -0.35416 D39 2.68864 0.00052 0.08067 0.01948 0.10034 2.78898 D40 2.67775 0.00014 0.04743 0.02688 0.07412 2.75188 D41 -0.47038 0.00004 0.05499 0.02739 0.08221 -0.38817 D42 -0.27961 -0.00101 0.00556 -0.01245 -0.00715 -0.28676 D43 2.88017 -0.00163 0.01557 -0.01641 -0.00080 2.87938 D44 2.92665 0.00005 0.01016 -0.01039 -0.00058 2.92607 D45 -0.19676 -0.00057 0.02017 -0.01435 0.00578 -0.19098 D46 -0.09547 -0.00084 0.01776 0.00661 0.02461 -0.07086 D47 3.05172 -0.00086 0.04261 -0.01547 0.02725 3.07897 D48 3.02788 -0.00024 0.00707 0.01056 0.01769 3.04557 D49 -0.10811 -0.00027 0.03193 -0.01152 0.02034 -0.08777 D50 2.52795 0.00107 0.13097 -0.02363 0.10764 2.63559 D51 -0.57850 0.00035 0.11364 -0.02086 0.09308 -0.48542 D52 -0.61966 0.00111 0.10520 0.00011 0.10501 -0.51465 D53 2.55708 0.00040 0.08787 0.00289 0.09045 2.64753 D54 3.13427 -0.00002 0.00453 0.00477 0.00931 -3.13961 D55 -0.04069 -0.00003 0.00358 0.00426 0.00785 -0.03285 D56 -0.04086 0.00061 0.02103 0.00206 0.02310 -0.01776 D57 3.06737 0.00060 0.02008 0.00156 0.02165 3.08901 D58 -3.13940 0.00011 -0.00146 -0.00557 -0.00702 3.13676 D59 -0.02335 -0.00039 -0.01700 -0.01525 -0.03224 -0.05559 D60 0.03618 -0.00049 -0.01818 -0.00279 -0.02096 0.01522 D61 -3.13095 -0.00100 -0.03371 -0.01246 -0.04619 3.10605 D62 0.02008 -0.00036 -0.00948 0.00010 -0.00936 0.01072 D63 3.13817 -0.00016 -0.00217 0.00068 -0.00148 3.13669 D64 -3.08785 -0.00036 -0.00882 0.00058 -0.00822 -3.09607 D65 0.03025 -0.00016 -0.00151 0.00116 -0.00034 0.02990 D66 0.00687 -0.00013 -0.00570 -0.00177 -0.00746 -0.00059 D67 3.13243 0.00015 0.00105 -0.00083 0.00022 3.13265 D68 -3.11106 -0.00033 -0.01308 -0.00236 -0.01542 -3.12648 D69 0.01451 -0.00005 -0.00633 -0.00142 -0.00774 0.00676 D70 -0.01148 0.00026 0.00851 0.00108 0.00958 -0.00190 D71 3.13734 0.00029 0.00657 0.00160 0.00816 -3.13769 D72 -3.13708 -0.00001 0.00179 0.00015 0.00195 -3.13513 D73 0.01174 0.00001 -0.00015 0.00067 0.00052 0.01226 D74 -0.01076 0.00010 0.00380 0.00129 0.00508 -0.00568 D75 -3.12666 0.00061 0.01872 0.01109 0.02980 -3.09686 D76 3.12365 0.00008 0.00573 0.00078 0.00650 3.13015 D77 0.00775 0.00058 0.02066 0.01058 0.03123 0.03898 D78 -3.11757 -0.00025 -0.00130 -0.00306 -0.00435 -3.12192 D79 0.01935 -0.00067 -0.00592 -0.00816 -0.01408 0.00527 D80 0.03025 -0.00013 -0.00853 -0.00354 -0.01206 0.01819 D81 -3.11602 -0.00056 -0.01314 -0.00864 -0.02180 -3.13781 D82 3.11970 0.00020 0.00183 0.00291 0.00475 3.12446 D83 -0.04962 0.00011 0.00238 0.00267 0.00506 -0.04456 D84 -0.02810 0.00009 0.00905 0.00341 0.01246 -0.01565 D85 3.08576 -0.00000 0.00960 0.00317 0.01276 3.09853 D86 -0.01326 0.00011 0.00253 0.00153 0.00406 -0.00920 D87 3.12881 -0.00000 0.00346 0.00006 0.00352 3.13233 D88 3.13296 0.00054 0.00705 0.00657 0.01360 -3.13662 D89 -0.00815 0.00042 0.00797 0.00510 0.01306 0.00491 D90 -0.00729 0.00004 0.00351 0.00079 0.00429 -0.00300 D91 -3.13248 -0.00010 -0.00236 -0.00104 -0.00341 -3.13589 D92 3.13382 0.00016 0.00258 0.00227 0.00484 3.13865 D93 0.00863 0.00001 -0.00329 0.00043 -0.00286 0.00577 D94 0.00940 -0.00008 -0.00296 -0.00092 -0.00388 0.00552 D95 -3.11626 -0.00009 -0.00651 -0.00206 -0.00856 -3.12483 D96 3.13459 0.00007 0.00291 0.00092 0.00382 3.13841 D97 0.00893 0.00006 -0.00064 -0.00022 -0.00086 0.00806 D98 0.00895 -0.00003 -0.00360 -0.00127 -0.00486 0.00408 D99 -3.10494 0.00007 -0.00420 -0.00107 -0.00526 -3.11020 D100 3.13474 -0.00002 -0.00011 -0.00014 -0.00024 3.13449 D101 0.02085 0.00008 -0.00071 0.00006 -0.00064 0.02020 D102 -3.04252 -0.00298 -0.12364 0.00716 -0.11632 3.12434 D103 -0.02941 0.00163 0.02422 0.00290 0.02697 -0.00244 D104 1.04202 0.00092 0.00359 -0.00138 0.00221 1.04423 D105 3.13777 -0.00009 -0.00240 -0.00189 -0.00430 3.13347 D106 -1.05004 -0.00094 -0.00826 -0.00328 -0.01153 -1.06158 D107 3.10339 -0.00033 0.00779 -0.03145 -0.02366 3.07973 D108 0.02590 -0.00065 -0.01123 -0.01536 -0.02660 -0.00070 D109 -3.13859 -0.00036 -0.00393 -0.00280 -0.00673 3.13787 D110 -1.04454 -0.00071 -0.00905 -0.00296 -0.01201 -1.05655 D111 1.04717 0.00090 0.00390 -0.00167 0.00222 1.04940 Item Value Threshold Converged? Maximum Force 0.012752 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.915228 0.001800 NO RMS Displacement 0.182658 0.001200 NO Predicted change in Energy=-8.999841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032455 0.036829 -0.231378 2 6 0 -0.008610 0.125376 1.318263 3 6 0 1.375633 0.000469 1.926246 4 6 0 2.411442 0.493676 1.199994 5 1 0 3.417973 0.490242 1.607844 6 6 0 2.220794 1.120108 -0.092345 7 6 0 1.079988 0.977974 -0.813661 8 6 0 0.850343 1.675269 -2.093938 9 6 0 1.448333 2.927883 -2.341760 10 6 0 1.241549 3.602019 -3.542579 11 6 0 0.419587 3.049498 -4.527663 12 6 0 -0.190504 1.815718 -4.295281 13 6 0 0.018048 1.138446 -3.094781 14 1 0 -0.432639 0.162983 -2.954406 15 1 0 -0.829836 1.372009 -5.054391 16 1 0 0.251018 3.578908 -5.461874 17 1 0 1.712205 4.568851 -3.703740 18 1 0 2.055779 3.390790 -1.569415 19 1 0 3.045561 1.704164 -0.491121 20 6 0 1.535725 -0.597076 3.267113 21 6 0 0.456963 -0.670055 4.169969 22 6 0 0.613465 -1.213249 5.444941 23 6 0 1.851061 -1.710478 5.852995 24 6 0 2.931205 -1.661037 4.967538 25 6 0 2.775782 -1.116367 3.696580 26 1 0 3.621244 -1.115443 3.015470 27 1 0 3.898363 -2.058796 5.265146 28 1 0 1.972414 -2.138723 6.844477 29 1 0 -0.237916 -1.246462 6.120217 30 1 0 -0.518401 -0.287773 3.886191 31 1 0 -0.638461 -0.705539 1.644145 32 6 0 -0.795974 1.389589 1.698442 33 8 0 -1.907762 1.615117 1.269185 34 8 0 -0.134710 2.217526 2.526710 35 6 0 -0.836435 3.420994 2.883695 36 1 0 -1.777837 3.182003 3.386109 37 1 0 -0.167953 3.960795 3.555435 38 1 0 -1.049735 4.014543 1.990457 39 6 0 0.244627 -1.401262 -0.743713 40 8 0 0.741352 -1.684616 -1.812865 41 8 0 -0.256272 -2.327438 0.100316 42 6 0 -0.165616 -3.689729 -0.350045 43 1 0 -0.607515 -4.290858 0.445513 44 1 0 -0.717522 -3.820458 -1.284954 45 1 0 0.879200 -3.968396 -0.510332 46 1 0 -0.970054 0.318406 -0.580665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552711 0.000000 3 C 2.541809 1.517029 0.000000 4 C 2.813737 2.450772 1.357790 0.000000 5 H 3.879440 3.458100 2.124243 1.086029 0.000000 6 C 2.445742 2.819495 2.458170 1.448759 2.172696 7 C 1.523854 2.541076 2.924040 2.462137 3.401138 8 C 2.612003 3.844877 4.386657 3.831863 4.658347 9 C 3.849236 4.834511 5.175994 4.404199 5.041919 10 C 5.013636 6.105549 6.549595 5.789857 6.398971 11 C 5.261570 6.550472 7.201635 6.580712 7.292774 12 C 4.441786 5.865340 6.667482 6.222215 7.044492 13 C 3.068036 4.527911 5.324354 4.958745 5.839036 14 H 2.765341 4.293823 5.207401 5.045512 5.978999 15 H 5.078160 6.545167 7.448121 7.098921 7.950268 16 H 6.320774 7.613445 8.285790 7.652880 8.339687 17 H 5.951310 6.922874 7.258109 6.414249 6.910689 18 H 4.139232 4.823205 4.916962 4.023604 4.512618 19 H 3.453446 3.885152 3.396307 2.174226 2.453151 20 C 3.860194 2.589387 1.476690 2.495917 2.734647 21 C 4.477918 2.996948 2.515522 3.740990 4.083914 22 C 5.841307 4.382735 3.799372 4.915881 5.048808 23 C 6.586350 5.233788 4.309609 5.179068 5.031868 24 C 6.189849 5.015077 3.798666 4.371193 4.019016 25 C 4.927936 3.866673 2.518297 2.992979 2.712272 26 H 4.974853 4.194757 2.733941 2.710874 2.144984 27 H 7.039081 5.967657 4.664010 5.025088 4.483774 28 H 7.652725 6.292031 5.396414 6.243594 6.035183 29 H 6.485575 4.999328 4.663451 5.852843 6.061615 30 H 4.166915 2.650440 2.740772 4.050962 4.614240 31 H 2.125752 1.092397 2.152813 3.307158 4.229168 32 C 2.498091 1.537112 2.587940 3.367288 4.309801 33 O 2.916697 2.414231 3.717459 4.462951 5.453759 34 O 3.520004 2.419366 2.749006 3.348839 4.055784 35 C 4.680943 3.741252 4.184489 4.685375 5.321380 36 H 5.124011 4.092568 4.711447 5.436566 6.115901 37 H 5.456888 4.443058 4.552043 4.921614 5.356931 38 H 4.682937 4.081838 4.690344 5.000108 5.703289 39 C 1.541301 2.578080 3.220668 3.473308 4.379238 40 O 2.442746 3.693572 4.150033 4.075718 4.857525 41 O 2.404816 2.749732 3.378799 4.035427 4.869500 42 C 3.733704 4.166885 4.601577 5.152158 5.843595 43 H 4.426806 4.541311 4.953880 5.707461 6.357238 44 H 4.068310 4.780052 5.412262 5.880233 6.637223 45 H 4.103245 4.570661 4.683508 5.018273 5.550810 46 H 1.098322 2.137186 3.447889 3.825700 4.906514 6 7 8 9 10 6 C 0.000000 7 C 1.357181 0.000000 8 C 2.488517 1.475828 0.000000 9 C 2.987410 2.504578 1.409982 0.000000 10 C 4.361527 3.789289 2.442124 1.392546 0.000000 11 C 5.161293 4.303621 2.827910 2.418942 1.396887 12 C 4.895192 3.799690 2.439057 2.781895 2.410023 13 C 3.723849 2.521305 1.408042 2.411398 2.786875 14 H 4.018481 2.745003 2.161818 3.399715 3.869861 15 H 5.830240 4.667599 3.417492 3.869000 3.398405 16 H 6.225557 5.390542 3.914847 3.404777 2.159950 17 H 5.019429 4.652597 3.421562 2.148812 1.087315 18 H 2.713846 2.710169 2.161299 1.086182 2.144986 19 H 1.086455 2.120110 2.718242 2.733769 4.020909 20 C 3.834579 4.397862 5.862949 6.625136 8.005676 21 C 4.948041 5.285899 6.700136 7.505371 8.851530 22 C 6.220096 6.647496 8.076778 8.858820 10.215518 23 C 6.595149 7.229566 8.695888 9.424999 10.810687 24 C 5.817376 6.619187 8.082411 8.756879 10.147748 25 C 4.434612 5.253975 6.710487 7.387803 8.776244 26 H 4.076452 5.050012 6.447636 7.054782 8.421722 27 H 6.451540 7.356433 8.797146 9.419906 10.801829 28 H 7.668192 8.316087 9.782681 10.503910 11.890384 29 H 7.088147 7.400246 8.785964 9.585074 10.911746 30 H 5.031308 5.123042 6.441190 7.279825 8.568227 31 H 3.811001 3.439199 4.675259 5.783070 6.999400 32 C 3.518584 3.162170 4.144166 4.870985 6.042735 33 O 4.375360 3.697410 4.349869 5.101534 6.084325 34 O 3.689468 3.764313 4.755497 5.168426 6.375513 35 C 4.847426 4.828195 5.538015 5.724395 6.756314 36 H 5.686836 5.537416 6.261668 6.578847 7.569664 37 H 5.204028 5.435400 6.178671 6.201306 7.245496 38 H 4.838614 4.649683 5.075902 5.117546 6.002886 39 C 3.269071 2.522594 3.413948 4.769084 5.818963 40 O 3.607688 2.863995 3.373382 4.696243 5.584856 41 O 4.249535 3.680582 4.696915 6.040514 7.118470 42 C 5.375490 4.853237 5.732062 7.096798 8.083438 43 H 6.129207 5.673955 6.645963 8.006598 9.034457 44 H 5.870708 5.145688 5.771973 7.165743 8.001750 45 H 5.278964 4.959727 5.861706 7.157982 8.163149 46 H 3.326064 2.166100 2.728538 3.969814 4.944314 11 12 13 14 15 11 C 0.000000 12 C 1.395860 0.000000 13 C 2.422086 1.394055 0.000000 14 H 3.396085 2.141986 1.083675 0.000000 15 H 2.156958 1.087138 2.147913 2.455492 0.000000 16 H 1.086941 2.159797 3.407823 4.292240 2.490921 17 H 2.158273 3.398524 3.874103 4.957169 4.301863 18 H 3.397770 3.867427 3.398844 4.304551 4.954524 19 H 4.999934 4.995618 4.032979 4.532206 5.996037 20 C 8.677661 8.123499 6.766763 6.569585 8.872463 21 C 9.459666 8.846397 7.499328 7.227868 9.534920 22 C 10.847186 10.231956 8.877604 8.575394 10.908833 23 C 11.509325 10.935701 9.567602 9.289535 11.647317 24 C 10.892943 10.374618 9.018014 8.797710 11.125819 25 C 9.515475 9.014755 7.668889 7.494419 9.786316 26 H 9.192181 8.750326 7.442997 7.328558 9.545794 27 H 11.579968 11.096506 9.755387 9.552744 11.858293 28 H 12.595812 12.017072 10.646513 10.348925 12.718526 29 H 11.500649 10.856417 9.522053 9.185491 11.492546 30 H 9.100007 8.453914 7.145337 6.855968 9.098674 31 H 7.301437 6.467935 5.127251 4.684375 7.015926 32 C 6.557230 6.039278 4.868335 4.825512 6.752940 33 O 6.409169 5.826877 4.793762 4.703552 6.419395 34 O 7.124858 6.834041 5.726159 5.861104 7.659711 35 C 7.526210 7.384567 6.456186 6.697844 8.198267 36 H 8.214257 7.961790 7.028745 7.150257 8.684286 37 H 8.155498 8.138526 7.226729 7.541317 9.014932 38 H 6.751009 6.714433 5.939002 6.298174 7.527365 39 C 5.844498 4.811645 3.468282 2.791544 5.237122 40 O 5.466763 4.391251 3.183734 2.468805 4.724307 41 O 7.126458 6.040806 4.721890 3.945203 6.370705 42 C 7.950605 6.773141 5.556850 4.658046 6.942135 43 H 8.925706 7.742046 6.511709 5.605955 7.897242 44 H 7.681437 6.411419 5.329847 4.328514 6.417397 45 H 8.099446 6.994717 5.787987 4.976215 7.217285 46 H 4.996875 4.080197 2.823046 2.438774 4.598256 16 17 18 19 20 16 H 0.000000 17 H 2.491203 0.000000 18 H 4.294624 2.461954 0.000000 19 H 6.002710 4.506129 2.233180 0.000000 20 C 9.761380 8.678176 6.290114 4.658287 0.000000 21 C 10.529412 9.540287 7.210215 5.836396 1.408617 22 C 11.918673 10.878340 8.513438 7.047214 2.444007 23 C 12.592220 11.435928 9.008719 7.303042 2.833000 24 C 11.975519 10.746559 8.307772 6.413627 2.443526 25 C 10.597043 9.392425 6.968756 5.056186 1.411328 26 H 10.259665 9.005744 6.616493 4.536274 2.163658 27 H 12.655268 11.364239 8.933326 6.929773 3.422107 28 H 13.678479 12.502966 10.068567 8.350475 3.919810 29 H 12.556595 11.581493 9.267986 7.949667 3.421653 30 H 10.145420 9.282750 7.065540 5.985858 2.167570 31 H 8.345248 7.870495 5.862235 4.892653 2.715304 32 C 7.560386 6.751462 4.776629 4.432893 3.441568 33 O 7.336482 6.823393 5.188480 5.257568 4.554461 34 O 8.112929 6.910740 4.790932 4.414178 3.355672 35 C 8.417602 7.155937 5.309990 5.422802 4.681778 36 H 9.086286 8.023073 6.268765 6.362554 5.027454 37 H 9.035112 7.523321 5.615512 5.638588 4.874406 38 H 7.577532 6.352909 4.765079 5.316722 5.438886 39 C 6.860261 6.823327 5.189009 4.189595 4.289565 40 O 6.423424 6.604833 5.248498 4.305835 5.255468 41 O 8.128974 8.118161 6.389969 5.244589 4.029145 42 C 8.895924 9.109206 7.520319 6.278984 5.053998 43 H 9.877627 10.054444 8.376203 7.082552 5.118489 44 H 8.551921 9.062814 7.731378 6.731450 6.015698 45 H 9.048435 9.152942 7.527523 6.072185 5.105479 46 H 5.995673 5.917296 4.424120 4.248943 4.682140 21 22 23 24 25 21 C 0.000000 22 C 1.394671 0.000000 23 C 2.420447 1.394772 0.000000 24 C 2.782092 2.408391 1.397566 0.000000 25 C 2.408364 2.782404 2.420373 1.391458 0.000000 26 H 3.397633 3.867639 3.396934 2.141120 1.085687 27 H 3.869269 3.396739 2.158318 1.087280 2.146802 28 H 3.406842 2.159154 1.086811 2.161103 3.405859 29 H 2.149085 1.087175 2.156512 3.397627 3.869538 30 H 1.085359 2.137131 3.392161 3.867162 3.402082 31 H 2.753361 4.033750 4.992198 4.969953 4.004788 32 C 3.452599 4.774677 5.820441 5.821098 4.798939 33 O 4.385030 5.638544 6.797032 6.915678 5.940441 34 O 3.374686 4.565748 5.516945 5.513685 4.577598 35 C 4.479293 5.489845 6.509331 6.660672 5.856325 36 H 4.521849 5.410670 6.571970 6.937653 6.269595 37 H 4.713061 5.563413 6.443488 6.572960 5.870525 38 H 5.381995 6.483016 7.490640 7.544740 6.623570 39 C 4.972325 6.202486 6.796528 6.316927 5.118995 40 O 6.074908 7.274221 7.745807 7.125298 5.900491 41 O 4.451707 5.528370 6.157500 5.856103 4.857279 42 C 5.471432 6.349944 6.816314 6.479397 5.625762 43 H 5.302348 5.996395 6.476405 6.315632 5.665115 44 H 6.407857 7.338975 7.874005 7.554466 6.658150 45 H 5.741302 6.567095 6.821630 6.288218 5.424869 46 H 5.057861 6.415718 7.312117 7.065449 5.863846 26 27 28 29 30 26 H 0.000000 27 H 2.455148 0.000000 28 H 4.292672 2.491978 0.000000 29 H 4.954769 4.301144 2.491234 0.000000 30 H 4.310435 4.954376 4.287381 2.447168 0.000000 31 H 4.493733 5.960346 5.992841 4.526395 2.283793 32 C 5.246100 6.830047 6.826027 5.178059 2.770711 33 O 6.409007 7.948360 7.760861 5.874481 3.521368 34 O 5.045271 6.484724 6.485368 4.992310 2.876096 35 C 6.361409 7.623498 7.381591 5.711256 3.855009 36 H 6.910534 7.950849 7.371215 5.427522 3.724997 37 H 6.357496 7.462808 7.252798 5.805042 4.275808 38 H 7.013234 8.490743 8.399856 6.737368 4.731389 39 C 5.061095 7.063180 7.817271 6.882611 4.822663 40 O 5.650713 7.759186 8.756215 8.005294 6.001448 41 O 5.000218 6.633900 7.105376 6.116212 4.308340 42 C 5.682777 7.120831 7.664069 6.916580 5.444581 43 H 5.879655 6.965192 7.227342 6.450366 5.279289 44 H 6.680991 8.204490 8.726491 7.854428 6.265800 45 H 5.299946 6.791028 7.657417 7.254037 5.901668 46 H 6.005675 7.970325 8.356336 6.920019 4.530369 31 32 33 34 35 31 H 0.000000 32 C 2.101742 0.000000 33 O 2.671547 1.212928 0.000000 34 O 3.094671 1.344908 2.255654 0.000000 35 C 4.313230 2.352248 2.648694 1.438121 0.000000 36 H 4.409716 2.650476 2.636926 2.090131 1.093515 37 H 5.064492 3.233254 3.708919 2.024443 1.090636 38 H 4.750605 2.653309 2.648337 2.086650 1.093467 39 C 2.639269 3.851729 4.216998 4.892359 6.130329 40 O 3.848817 4.913592 5.234985 5.901364 7.114376 41 O 2.271571 4.081859 4.431412 5.153528 6.413132 42 C 3.620189 5.512996 5.813636 6.570565 7.840246 43 H 3.780501 5.820037 6.103246 6.849378 8.091341 44 H 4.276516 6.004281 6.122562 7.164195 8.356459 45 H 4.194199 6.032653 6.489180 6.965433 8.310590 46 H 2.471477 2.524295 2.445956 3.736340 4.652494 36 37 38 39 40 36 H 0.000000 37 H 1.796361 0.000000 38 H 1.780758 1.797105 0.000000 39 C 6.492465 6.885096 6.203386 0.000000 40 O 7.553782 7.843223 7.081925 1.212482 0.000000 41 O 6.592839 7.175480 6.665053 1.349476 2.251385 42 C 7.986163 8.589720 8.100335 2.358041 2.642520 43 H 8.115442 8.829190 8.459438 3.238853 3.703000 44 H 8.483958 9.180375 8.498583 2.659170 2.639853 45 H 8.565647 8.972127 8.584990 2.654680 2.632725 46 H 4.958629 5.569353 4.503160 2.111703 2.908492 41 42 43 44 45 41 O 0.000000 42 C 1.437665 0.000000 43 H 2.024241 1.090662 0.000000 44 H 2.088261 1.093501 1.796633 0.000000 45 H 2.086847 1.093155 1.796648 1.780856 0.000000 46 H 2.823776 4.094563 4.736010 4.205947 4.669192 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.754812 0.571921 0.578407 2 6 0 -0.635857 -0.105696 0.711773 3 6 0 -1.388301 -0.110904 -0.605488 4 6 0 -0.643533 -0.202912 -1.737058 5 1 0 -1.126448 -0.274034 -2.707209 6 6 0 0.801595 -0.300581 -1.705933 7 6 0 1.533091 0.013525 -0.606755 8 6 0 2.997687 -0.157144 -0.544330 9 6 0 3.631395 -1.166652 -1.297561 10 6 0 5.011708 -1.344545 -1.249855 11 6 0 5.799390 -0.525942 -0.436997 12 6 0 5.188221 0.471155 0.325037 13 6 0 3.806845 0.652199 0.275918 14 1 0 3.360262 1.459690 0.844139 15 1 0 5.789132 1.117998 0.959363 16 1 0 6.875901 -0.669517 -0.392825 17 1 0 5.472123 -2.134518 -1.838255 18 1 0 3.028813 -1.838816 -1.901615 19 1 0 1.300709 -0.618610 -2.617046 20 6 0 -2.864142 -0.060867 -0.606431 21 6 0 -3.610085 -0.426667 0.531094 22 6 0 -5.004510 -0.401739 0.523084 23 6 0 -5.696453 0.000297 -0.619270 24 6 0 -4.975487 0.381218 -1.754302 25 6 0 -3.584323 0.353482 -1.747265 26 1 0 -3.045146 0.681831 -2.630549 27 1 0 -5.500050 0.711994 -2.647385 28 1 0 -6.782969 0.025021 -0.624481 29 1 0 -5.549756 -0.698618 1.415563 30 1 0 -3.103188 -0.749155 1.435008 31 1 0 -1.180543 0.483246 1.453255 32 6 0 -0.430966 -1.478602 1.371971 33 8 0 0.165746 -1.612245 2.419477 34 8 0 -0.954308 -2.503750 0.676298 35 6 0 -0.759747 -3.804923 1.257062 36 1 0 -1.213142 -3.853595 2.250963 37 1 0 -1.247290 -4.504417 0.576992 38 1 0 0.307678 -4.026834 1.340912 39 6 0 0.667169 2.108706 0.499536 40 8 0 1.494348 2.818815 -0.031155 41 8 0 -0.404172 2.597586 1.158556 42 6 0 -0.507827 4.031034 1.195520 43 1 0 -1.419213 4.244084 1.755455 44 1 0 0.362882 4.464168 1.695525 45 1 0 -0.574065 4.433665 0.181376 46 1 0 1.287293 0.364975 1.516463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3409941 0.1347237 0.1176976 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.9430569884 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.43D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999874 -0.015847 -0.000872 0.000199 Ang= -1.82 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999020 0.041517 -0.003137 0.015036 Ang= 5.07 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27636988 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001301463 -0.002517737 0.000138479 2 6 -0.000990024 -0.001484768 -0.002625260 3 6 0.001747585 0.000053393 0.001470590 4 6 -0.000969400 0.000168136 0.000658998 5 1 -0.000031613 0.000184363 0.000184732 6 6 -0.000289967 -0.000115035 -0.000519345 7 6 0.001587991 0.000648768 -0.000511113 8 6 -0.000778744 0.000424884 -0.000208921 9 6 -0.000188635 -0.000069967 -0.000096573 10 6 0.000042163 -0.000214278 0.000119788 11 6 -0.000040940 -0.000019377 0.000009043 12 6 0.000203513 0.000205628 0.000355877 13 6 0.000041228 0.000177365 -0.000465111 14 1 -0.000005931 0.000035504 0.000382726 15 1 0.000140789 0.000076098 0.000103792 16 1 0.000058463 -0.000128619 0.000125354 17 1 -0.000138896 -0.000149173 0.000100434 18 1 -0.000039166 -0.000052233 -0.000054586 19 1 -0.000131587 0.000104560 -0.000028259 20 6 0.000667458 -0.000086125 0.000385420 21 6 -0.000061884 -0.000599892 0.000193097 22 6 0.000072888 0.000092986 -0.000466860 23 6 0.000123599 -0.000019427 0.000158185 24 6 0.000017026 0.000108638 -0.000049512 25 6 -0.000882864 0.000218456 -0.000379901 26 1 -0.000021743 -0.000187147 -0.000048771 27 1 -0.000182146 0.000083544 -0.000074487 28 1 -0.000032474 0.000037648 -0.000187351 29 1 0.000132554 -0.000022183 -0.000136375 30 1 0.000349861 0.000221172 -0.000012712 31 1 -0.000087803 0.000072547 0.001508528 32 6 0.001659793 0.002807326 -0.002153846 33 8 -0.000964350 0.000201342 0.000898768 34 8 -0.000239501 -0.001955383 0.000164092 35 6 -0.000396500 0.000301297 0.000173312 36 1 0.000214328 0.000092985 -0.000170378 37 1 -0.000067696 -0.000343920 -0.000279144 38 1 -0.000019071 -0.000140436 0.000289376 39 6 0.000366065 0.000513754 -0.001030039 40 8 0.000113035 0.000408463 0.001646384 41 8 -0.000746460 0.000621685 0.000747701 42 6 0.000184167 -0.000447947 -0.000311124 43 1 0.000159416 0.000324034 -0.000124545 44 1 0.000209161 0.000053174 0.000188996 45 1 -0.000275025 -0.000007707 -0.000023751 46 1 0.000792797 0.000323602 -0.000045710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807326 RMS 0.000680112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949243 RMS 0.000433850 Search for a local minimum. Step number 18 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 DE= -6.47D-04 DEPred=-9.00D-04 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 9.15D-01 DXNew= 2.1549D+00 2.7453D+00 Trust test= 7.19D-01 RLast= 9.15D-01 DXMaxT set to 2.15D+00 ITU= 1 -1 1 1 0 1 1 1 1 1 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00122 0.00400 0.00945 0.01296 Eigenvalues --- 0.01525 0.01526 0.01616 0.01897 0.02056 Eigenvalues --- 0.02243 0.02445 0.02515 0.02658 0.02695 Eigenvalues --- 0.02719 0.02753 0.02764 0.02780 0.02787 Eigenvalues --- 0.02796 0.02819 0.02831 0.02831 0.02857 Eigenvalues --- 0.02869 0.02870 0.02874 0.02875 0.02887 Eigenvalues --- 0.02888 0.02901 0.02903 0.03386 0.04200 Eigenvalues --- 0.05140 0.05418 0.05670 0.06308 0.06482 Eigenvalues --- 0.06642 0.10321 0.10391 0.10753 0.10759 Eigenvalues --- 0.12382 0.14826 0.15663 0.15892 0.15942 Eigenvalues --- 0.15950 0.15984 0.15994 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16023 Eigenvalues --- 0.16032 0.16073 0.16118 0.16377 0.16560 Eigenvalues --- 0.17873 0.20912 0.21886 0.21995 0.22016 Eigenvalues --- 0.22032 0.22072 0.22936 0.23392 0.23605 Eigenvalues --- 0.24565 0.24893 0.24975 0.25003 0.25145 Eigenvalues --- 0.25753 0.26547 0.26943 0.27654 0.28680 Eigenvalues --- 0.29181 0.29966 0.31657 0.31938 0.31946 Eigenvalues --- 0.31962 0.32020 0.32056 0.32102 0.32252 Eigenvalues --- 0.32767 0.33187 0.33189 0.33197 0.33253 Eigenvalues --- 0.33272 0.33289 0.33434 0.33677 0.33688 Eigenvalues --- 0.33711 0.34162 0.34634 0.36266 0.37102 Eigenvalues --- 0.43661 0.44984 0.48127 0.50030 0.50129 Eigenvalues --- 0.50202 0.51531 0.52209 0.52687 0.53107 Eigenvalues --- 0.53408 0.54615 0.55032 0.55523 0.55674 Eigenvalues --- 0.56371 0.56564 0.57226 0.57395 0.58246 Eigenvalues --- 0.99502 0.99832 RFO step: Lambda=-2.58118419D-03 EMin= 5.29683387D-05 Quartic linear search produced a step of 0.06655. Iteration 1 RMS(Cart)= 0.17982591 RMS(Int)= 0.01228043 Iteration 2 RMS(Cart)= 0.02112258 RMS(Int)= 0.00110759 Iteration 3 RMS(Cart)= 0.00044758 RMS(Int)= 0.00108940 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00108940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 -0.00088 -0.00066 -0.03243 -0.03341 2.90079 R2 2.87967 0.00082 0.00038 0.00641 0.00692 2.88659 R3 2.91264 -0.00173 -0.00040 -0.03459 -0.03499 2.87764 R4 2.07553 -0.00063 0.00006 -0.00801 -0.00795 2.06758 R5 2.86677 0.00151 0.00014 0.03276 0.03262 2.89939 R6 2.06433 0.00045 0.00028 0.02258 0.02286 2.08719 R7 2.90472 0.00043 0.00019 0.01656 0.01675 2.92147 R8 2.56585 -0.00072 0.00012 0.00341 0.00347 2.56932 R9 2.79054 -0.00048 -0.00020 -0.03023 -0.03044 2.76010 R10 2.05230 0.00004 0.00002 0.00249 0.00251 2.05481 R11 2.73776 0.00036 -0.00010 -0.01379 -0.01367 2.72409 R12 2.56470 -0.00060 0.00021 0.00712 0.00768 2.57238 R13 2.05310 -0.00003 -0.00002 -0.00115 -0.00116 2.05194 R14 2.78891 -0.00008 -0.00021 -0.03237 -0.03258 2.75633 R15 2.66448 -0.00044 0.00006 0.00437 0.00440 2.66888 R16 2.66081 -0.00046 0.00001 0.00537 0.00539 2.66621 R17 2.63153 -0.00047 0.00006 0.00091 0.00093 2.63247 R18 2.05259 -0.00008 -0.00005 -0.00433 -0.00437 2.04821 R19 2.63973 -0.00027 -0.00004 -0.00268 -0.00274 2.63699 R20 2.05473 -0.00021 -0.00000 -0.00053 -0.00053 2.05420 R21 2.63779 -0.00029 0.00007 0.00452 0.00462 2.64241 R22 2.05402 -0.00018 0.00000 -0.00073 -0.00073 2.05329 R23 2.63438 -0.00038 -0.00003 -0.00578 -0.00578 2.62860 R24 2.05439 -0.00019 -0.00002 -0.00133 -0.00135 2.05304 R25 2.04785 0.00002 -0.00001 0.00791 0.00790 2.05575 R26 2.66190 -0.00048 0.00003 0.00772 0.00776 2.66966 R27 2.66702 -0.00102 0.00008 0.00198 0.00207 2.66910 R28 2.63555 -0.00051 -0.00001 -0.00461 -0.00462 2.63092 R29 2.05103 -0.00023 -0.00010 -0.00336 -0.00346 2.04757 R30 2.63574 -0.00010 0.00001 0.00377 0.00377 2.63951 R31 2.05446 -0.00019 -0.00001 -0.00073 -0.00074 2.05373 R32 2.64102 -0.00024 0.00000 -0.00080 -0.00081 2.64021 R33 2.05377 -0.00019 -0.00001 -0.00071 -0.00071 2.05306 R34 2.62948 -0.00028 -0.00002 -0.00112 -0.00114 2.62833 R35 2.05466 -0.00021 -0.00001 -0.00091 -0.00092 2.05374 R36 2.05165 0.00001 0.00001 0.00085 0.00086 2.05251 R37 2.29210 0.00060 -0.00002 0.00213 0.00211 2.29421 R38 2.54151 -0.00140 0.00006 -0.00056 -0.00050 2.54100 R39 2.71766 0.00006 -0.00003 -0.00656 -0.00660 2.71106 R40 2.06644 -0.00028 0.00001 0.00047 0.00048 2.06692 R41 2.06100 -0.00038 0.00003 0.00103 0.00105 2.06206 R42 2.06635 -0.00031 -0.00001 -0.00036 -0.00037 2.06598 R43 2.29126 -0.00150 0.00020 -0.00316 -0.00297 2.28829 R44 2.55014 0.00010 -0.00025 -0.00152 -0.00177 2.54837 R45 2.71679 0.00018 -0.00003 -0.00538 -0.00541 2.71138 R46 2.06105 -0.00033 0.00002 0.00088 0.00090 2.06195 R47 2.06642 -0.00027 -0.00002 -0.00054 -0.00056 2.06586 R48 2.06576 -0.00026 -0.00002 0.00099 0.00098 2.06674 A1 1.94369 -0.00011 -0.00075 -0.00343 -0.00500 1.93869 A2 1.96990 -0.00116 0.00208 -0.02093 -0.01878 1.95112 A3 1.85316 0.00051 -0.00016 -0.00193 -0.00165 1.85151 A4 1.93329 0.00103 0.00007 0.02422 0.02483 1.95812 A5 1.92581 -0.00068 -0.00087 -0.01784 -0.01892 1.90689 A6 1.83293 0.00041 -0.00038 0.01940 0.01887 1.85180 A7 1.95105 0.00011 -0.00007 -0.01066 -0.01195 1.93909 A8 1.84377 0.00032 0.00015 0.03625 0.03662 1.88039 A9 1.88314 0.00067 -0.00065 0.02547 0.02472 1.90786 A10 1.92189 -0.00006 -0.00042 -0.01161 -0.01188 1.91000 A11 2.02194 -0.00105 0.00042 -0.03740 -0.03623 1.98571 A12 1.83016 0.00013 0.00058 0.00593 0.00514 1.83530 A13 2.03960 -0.00051 -0.00068 -0.03249 -0.03451 2.00509 A14 2.08996 0.00086 0.00102 0.04485 0.04614 2.13610 A15 2.15312 -0.00035 -0.00030 -0.01112 -0.01115 2.14196 A16 2.10018 -0.00029 -0.00013 -0.02996 -0.02998 2.07020 A17 2.13389 0.00039 -0.00002 0.01917 0.01827 2.15215 A18 2.04690 -0.00011 0.00016 0.01320 0.01346 2.06037 A19 2.14055 -0.00003 0.00000 -0.00322 -0.00337 2.13719 A20 2.04875 0.00013 0.00029 0.02293 0.02323 2.07198 A21 2.09362 -0.00010 -0.00028 -0.01938 -0.01964 2.07398 A22 2.02575 0.00008 -0.00042 -0.00684 -0.00767 2.01808 A23 2.11335 -0.00053 0.00033 -0.02351 -0.02346 2.08988 A24 2.14406 0.00045 0.00013 0.03068 0.03045 2.17451 A25 2.10160 -0.00026 -0.00012 0.01177 0.01164 2.11324 A26 2.12759 0.00011 -0.00000 -0.01279 -0.01280 2.11479 A27 2.05382 0.00016 0.00012 0.00089 0.00099 2.05482 A28 2.11608 -0.00001 -0.00003 -0.00152 -0.00162 2.11445 A29 2.08382 -0.00001 -0.00007 -0.00907 -0.00912 2.07471 A30 2.08277 0.00002 0.00010 0.01078 0.01092 2.09368 A31 2.09902 -0.00002 -0.00007 -0.00092 -0.00106 2.09797 A32 2.08748 -0.00003 0.00002 -0.00094 -0.00089 2.08658 A33 2.09658 0.00005 0.00004 0.00176 0.00183 2.09841 A34 2.08219 -0.00007 0.00004 0.00246 0.00247 2.08466 A35 2.09985 0.00006 -0.00003 0.00077 0.00074 2.10058 A36 2.10112 0.00001 -0.00001 -0.00329 -0.00331 2.09781 A37 2.10296 0.00009 0.00007 0.00024 0.00036 2.10331 A38 2.09618 -0.00007 -0.00001 -0.00167 -0.00171 2.09447 A39 2.08404 -0.00002 -0.00006 0.00143 0.00135 2.08539 A40 2.11218 -0.00015 -0.00014 -0.00154 -0.00191 2.11027 A41 2.09087 -0.00027 -0.00036 -0.01875 -0.01942 2.07145 A42 2.07905 0.00042 0.00049 0.02221 0.02240 2.10145 A43 2.11757 0.00042 0.00042 0.02162 0.02189 2.13947 A44 2.11818 -0.00062 -0.00021 -0.01607 -0.01640 2.10178 A45 2.04743 0.00020 -0.00021 -0.00551 -0.00581 2.04162 A46 2.11786 -0.00009 0.00014 0.00122 0.00135 2.11921 A47 2.09715 -0.00016 -0.00008 -0.00977 -0.00989 2.08726 A48 2.06808 0.00024 -0.00006 0.00837 0.00827 2.07635 A49 2.10118 0.00004 0.00001 0.00211 0.00212 2.10330 A50 2.08500 -0.00003 -0.00003 -0.00243 -0.00246 2.08254 A51 2.09700 -0.00001 0.00002 0.00031 0.00033 2.09734 A52 2.08038 -0.00017 -0.00007 -0.00221 -0.00231 2.07807 A53 2.10186 0.00008 0.00005 0.00136 0.00141 2.10326 A54 2.10092 0.00009 0.00002 0.00077 0.00078 2.10170 A55 2.10160 -0.00005 0.00002 0.00048 0.00048 2.10208 A56 2.09570 0.00004 0.00003 0.00258 0.00260 2.09829 A57 2.08584 0.00001 -0.00006 -0.00316 -0.00323 2.08261 A58 2.11778 0.00006 0.00012 0.00364 0.00374 2.12153 A59 2.08635 0.00000 -0.00001 -0.00419 -0.00422 2.08212 A60 2.07873 -0.00007 -0.00011 0.00025 0.00012 2.07885 A61 2.13521 0.00174 -0.00002 0.02331 0.01395 2.14915 A62 1.98972 -0.00195 0.00041 -0.00188 -0.01043 1.97929 A63 2.15816 0.00023 -0.00028 -0.01818 -0.02722 2.13094 A64 2.01321 -0.00008 0.00017 0.01405 0.01422 2.02743 A65 1.92968 0.00009 0.00005 -0.00150 -0.00146 1.92821 A66 1.84211 -0.00038 0.00019 0.01306 0.01322 1.85533 A67 1.92480 0.00016 -0.00005 0.00548 0.00540 1.93020 A68 1.93142 0.00012 -0.00005 -0.00267 -0.00273 1.92869 A69 1.90288 -0.00007 -0.00008 -0.00887 -0.00896 1.89392 A70 1.93268 0.00008 -0.00005 -0.00485 -0.00495 1.92773 A71 2.17433 0.00043 -0.00106 0.01993 0.01854 2.19287 A72 1.96207 -0.00102 0.00135 -0.03132 -0.03030 1.93177 A73 2.14502 0.00060 -0.00036 0.01410 0.01341 2.15844 A74 2.01640 -0.00050 0.00008 0.00475 0.00483 2.02123 A75 1.84234 -0.00028 0.00014 0.00986 0.00997 1.85231 A76 1.92760 0.00002 -0.00008 -0.00530 -0.00539 1.92221 A77 1.92597 0.00017 -0.00006 0.00447 0.00438 1.93035 A78 1.93184 0.00014 0.00004 0.00308 0.00312 1.93496 A79 1.93232 0.00003 0.00002 -0.00098 -0.00100 1.93133 A80 1.90346 -0.00008 -0.00006 -0.01046 -0.01053 1.89293 D1 -0.86870 -0.00008 -0.00255 -0.06037 -0.06333 -0.93202 D2 -2.95908 -0.00027 -0.00210 -0.06294 -0.06492 -3.02400 D3 1.37400 -0.00085 -0.00256 -0.09727 -0.10034 1.27366 D4 1.31867 0.00030 -0.00145 -0.04703 -0.04878 1.26989 D5 -0.77172 0.00011 -0.00100 -0.04961 -0.05037 -0.82209 D6 -2.72182 -0.00048 -0.00145 -0.08394 -0.08579 -2.80761 D7 -2.96556 0.00050 -0.00096 -0.03561 -0.03676 -3.00232 D8 1.22724 0.00031 -0.00051 -0.03819 -0.03835 1.18889 D9 -0.72286 -0.00028 -0.00096 -0.07252 -0.07378 -0.79664 D10 0.63342 -0.00014 0.00145 0.00976 0.01094 0.64437 D11 -2.51626 0.00013 0.00336 0.05528 0.05783 -2.45843 D12 -1.57419 0.00069 -0.00077 0.02134 0.02052 -1.55366 D13 1.55932 0.00096 0.00115 0.06686 0.06741 1.62672 D14 2.68685 -0.00001 0.00019 -0.00612 -0.00587 2.68099 D15 -0.46283 0.00026 0.00211 0.03939 0.04102 -0.42181 D16 -2.69327 0.00065 -0.01625 0.24431 0.22844 -2.46483 D17 0.51070 0.00035 -0.01481 0.19609 0.18162 0.69232 D18 -0.50028 0.00041 -0.01563 0.24280 0.22671 -0.27358 D19 2.70369 0.00012 -0.01418 0.19458 0.17988 2.88357 D20 1.57878 0.00037 -0.01685 0.24548 0.22878 1.80756 D21 -1.50043 0.00008 -0.01541 0.19727 0.18196 -1.31847 D22 0.56200 0.00037 0.00182 0.09424 0.09575 0.65775 D23 -2.61288 0.00041 0.00276 0.13412 0.13717 -2.47571 D24 2.60584 0.00080 0.00170 0.12526 0.12618 2.73202 D25 -0.56904 0.00084 0.00264 0.16514 0.16760 -0.40144 D26 -1.60483 0.00021 0.00243 0.09868 0.10060 -1.50423 D27 1.50348 0.00025 0.00337 0.13856 0.14202 1.64550 D28 0.92680 0.00075 -0.01691 0.09172 0.07585 1.00265 D29 -2.20020 -0.00058 -0.02001 -0.14781 -0.16746 -2.36766 D30 3.12844 0.00066 -0.01722 0.07051 0.05300 -3.10174 D31 0.00144 -0.00067 -0.02033 -0.16902 -0.19030 -0.18886 D32 -1.03249 0.00004 -0.01708 0.03734 0.02053 -1.01196 D33 2.12370 -0.00129 -0.02018 -0.20219 -0.22278 1.90092 D34 3.07473 -0.00018 -0.00004 -0.04276 -0.04317 3.03156 D35 0.00649 -0.00019 -0.00000 -0.08308 -0.08310 -0.07660 D36 -0.03226 -0.00024 -0.00105 -0.08536 -0.08594 -0.11820 D37 -3.10049 -0.00026 -0.00102 -0.12568 -0.12586 3.05683 D38 -0.35416 -0.00009 -0.00014 -0.10959 -0.11021 -0.46437 D39 2.78898 -0.00031 -0.00025 -0.13882 -0.13964 2.64935 D40 2.75188 -0.00005 0.00086 -0.06731 -0.06589 2.68599 D41 -0.38817 -0.00026 0.00075 -0.09654 -0.09531 -0.48348 D42 -0.28676 0.00001 -0.00095 0.03558 0.03558 -0.25118 D43 2.87938 0.00001 -0.00139 0.02066 0.01966 2.89903 D44 2.92607 0.00000 -0.00091 -0.00183 -0.00240 2.92367 D45 -0.19098 0.00000 -0.00135 -0.01675 -0.01832 -0.20930 D46 -0.07086 0.00025 0.00011 0.00718 0.00773 -0.06314 D47 3.07897 -0.00003 -0.00185 -0.03893 -0.04144 3.03754 D48 3.04557 0.00025 0.00057 0.02305 0.02425 3.06982 D49 -0.08777 -0.00003 -0.00139 -0.02306 -0.02492 -0.11269 D50 2.63559 -0.00011 -0.00409 -0.11400 -0.11837 2.51722 D51 -0.48542 -0.00009 -0.00357 -0.10637 -0.11029 -0.59570 D52 -0.51465 0.00018 -0.00205 -0.06553 -0.06723 -0.58188 D53 2.64753 0.00020 -0.00153 -0.05790 -0.05915 2.58838 D54 -3.13961 -0.00002 0.00023 -0.01908 -0.01895 3.12462 D55 -0.03285 -0.00000 0.00022 -0.01233 -0.01217 -0.04502 D56 -0.01776 -0.00004 -0.00027 -0.02656 -0.02693 -0.04469 D57 3.08901 -0.00002 -0.00028 -0.01981 -0.02015 3.06886 D58 3.13676 0.00001 -0.00034 0.01815 0.01796 -3.12846 D59 -0.05559 0.00008 -0.00069 0.06301 0.06196 0.00637 D60 0.01522 0.00004 0.00017 0.02545 0.02566 0.04087 D61 3.10605 0.00011 -0.00018 0.07031 0.06965 -3.10749 D62 0.01072 0.00000 0.00019 0.00825 0.00849 0.01921 D63 3.13669 -0.00002 0.00009 0.00122 0.00136 3.13805 D64 -3.09607 -0.00001 0.00021 0.00189 0.00204 -3.09403 D65 0.02990 -0.00003 0.00011 -0.00514 -0.00510 0.02481 D66 -0.00059 0.00003 -0.00001 0.01187 0.01190 0.01131 D67 3.13265 0.00002 -0.00008 0.00321 0.00307 3.13572 D68 -3.12648 0.00005 0.00010 0.01896 0.01910 -3.10738 D69 0.00676 0.00004 0.00003 0.01030 0.01027 0.01704 D70 -0.00190 -0.00003 -0.00009 -0.01295 -0.01314 -0.01503 D71 -3.13769 -0.00002 -0.00002 -0.01372 -0.01391 3.13159 D72 -3.13513 -0.00002 -0.00002 -0.00430 -0.00434 -3.13947 D73 0.01226 -0.00001 0.00005 -0.00507 -0.00511 0.00714 D74 -0.00568 -0.00001 0.00001 -0.00611 -0.00605 -0.01174 D75 -3.09686 -0.00005 0.00038 -0.04950 -0.04959 3.13674 D76 3.13015 -0.00002 -0.00006 -0.00535 -0.00529 3.12486 D77 0.03898 -0.00007 0.00030 -0.04875 -0.04883 -0.00985 D78 -3.12192 -0.00014 -0.00018 -0.01240 -0.01287 -3.13479 D79 0.00527 -0.00025 -0.00043 -0.02720 -0.02780 -0.02253 D80 0.01819 0.00007 -0.00007 0.01568 0.01559 0.03378 D81 -3.13781 -0.00004 -0.00032 0.00088 0.00067 -3.13715 D82 3.12446 0.00011 0.00016 0.00855 0.00840 3.13285 D83 -0.04456 0.00004 0.00013 -0.00424 -0.00435 -0.04891 D84 -0.01565 -0.00010 0.00005 -0.01957 -0.01945 -0.03510 D85 3.09853 -0.00017 0.00002 -0.03237 -0.03220 3.06632 D86 -0.00920 -0.00000 0.00005 -0.00264 -0.00267 -0.01187 D87 3.13233 -0.00002 -0.00006 -0.00723 -0.00731 3.12502 D88 -3.13662 0.00011 0.00030 0.01206 0.01231 -3.12431 D89 0.00491 0.00010 0.00018 0.00748 0.00767 0.01258 D90 -0.00300 -0.00003 -0.00002 -0.00718 -0.00716 -0.01016 D91 -3.13589 0.00002 -0.00002 0.00291 0.00293 -3.13296 D92 3.13865 -0.00002 0.00010 -0.00257 -0.00248 3.13617 D93 0.00577 0.00003 0.00009 0.00753 0.00761 0.01338 D94 0.00552 0.00000 -0.00000 0.00335 0.00338 0.00890 D95 -3.12483 0.00006 -0.00001 0.01402 0.01402 -3.11081 D96 3.13841 -0.00004 0.00000 -0.00674 -0.00670 3.13171 D97 0.00806 0.00002 -0.00000 0.00394 0.00394 0.01200 D98 0.00408 0.00006 -0.00001 0.01043 0.01037 0.01446 D99 -3.11020 0.00013 0.00001 0.02324 0.02317 -3.08704 D100 3.13449 0.00000 -0.00001 -0.00014 -0.00013 3.13436 D101 0.02020 0.00007 0.00002 0.01266 0.01267 0.03287 D102 3.12434 0.00092 0.00288 0.20525 0.20519 -2.95365 D103 -0.00244 -0.00045 -0.00029 -0.03828 -0.03563 -0.03807 D104 1.04423 0.00006 -0.00016 0.00458 0.00441 1.04864 D105 3.13347 0.00003 -0.00008 0.00831 0.00820 -3.14151 D106 -1.06158 -0.00002 -0.00006 0.01307 0.01304 -1.04853 D107 3.07973 0.00024 -0.00224 0.07945 0.07713 -3.12633 D108 -0.00070 -0.00004 -0.00081 0.03189 0.03115 0.03046 D109 3.13787 -0.00003 -0.00011 0.00401 0.00392 -3.14139 D110 -1.05655 -0.00001 -0.00002 0.01065 0.01063 -1.04592 D111 1.04940 0.00001 -0.00019 -0.00297 -0.00318 1.04622 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.978563 0.001800 NO RMS Displacement 0.187271 0.001200 NO Predicted change in Energy=-2.179574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080375 0.073683 -0.266169 2 6 0 -0.034930 0.245429 1.254861 3 6 0 1.333975 0.100529 1.932465 4 6 0 2.374632 0.635214 1.239838 5 1 0 3.354999 0.659740 1.709542 6 6 0 2.238370 1.210135 -0.075036 7 6 0 1.134336 1.014522 -0.846942 8 6 0 0.892100 1.670531 -2.126962 9 6 0 1.343059 2.986949 -2.368431 10 6 0 1.130079 3.607573 -3.597263 11 6 0 0.441267 2.940125 -4.610817 12 6 0 -0.044366 1.649808 -4.377375 13 6 0 0.170183 1.025228 -3.153144 14 1 0 -0.212300 0.023099 -2.971821 15 1 0 -0.589991 1.125392 -5.156860 16 1 0 0.269024 3.423944 -5.568342 17 1 0 1.485374 4.622902 -3.753842 18 1 0 1.839560 3.524946 -1.569174 19 1 0 3.050542 1.815197 -0.466606 20 6 0 1.503231 -0.570791 3.218538 21 6 0 0.469422 -0.648073 4.178254 22 6 0 0.659821 -1.287344 5.400290 23 6 0 1.884779 -1.885673 5.704322 24 6 0 2.913282 -1.844502 4.759609 25 6 0 2.722971 -1.207248 3.538067 26 1 0 3.518877 -1.232245 2.799410 27 1 0 3.864367 -2.328659 4.964900 28 1 0 2.030745 -2.391458 6.654697 29 1 0 -0.154155 -1.313145 6.119929 30 1 0 -0.485556 -0.178245 3.974997 31 1 0 -0.716138 -0.538247 1.631314 32 6 0 -0.745895 1.582504 1.565984 33 8 0 -1.853395 1.857393 1.151521 34 8 0 -0.156896 2.284263 2.550195 35 6 0 -0.891965 3.409416 3.052061 36 1 0 -1.853441 3.086556 3.461514 37 1 0 -0.274125 3.855166 3.833268 38 1 0 -1.079759 4.132885 2.254209 39 6 0 0.328788 -1.377797 -0.653938 40 8 0 1.063895 -1.755878 -1.538801 41 8 0 -0.403184 -2.208444 0.115996 42 6 0 -0.237608 -3.609695 -0.144258 43 1 0 -0.893258 -4.127858 0.557318 44 1 0 -0.515751 -3.836079 -1.176965 45 1 0 0.803332 -3.908915 0.007501 46 1 0 -0.900318 0.333598 -0.675767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535032 0.000000 3 C 2.531052 1.534290 0.000000 4 C 2.801247 2.440931 1.359627 0.000000 5 H 3.869116 3.445288 2.108779 1.087357 0.000000 6 C 2.446425 2.804848 2.465606 1.441525 2.175895 7 C 1.527517 2.525125 2.932633 2.457001 3.404824 8 C 2.582900 3.785106 4.374827 3.821665 4.669726 9 C 3.808017 4.747950 5.179692 4.428815 5.108197 10 C 4.968546 6.017006 6.551246 5.812175 6.465460 11 C 5.217537 6.472582 7.188516 6.578805 7.323724 12 C 4.404741 5.804692 6.641850 6.199518 7.041767 13 C 3.041073 4.481145 5.298386 4.930516 5.824290 14 H 2.721906 4.236240 5.142857 4.980459 5.919974 15 H 5.047211 6.495582 7.416907 7.067319 7.932670 16 H 6.274781 7.533355 8.272926 7.652575 8.374465 17 H 5.901972 6.823540 7.266971 6.452075 7.003622 18 H 4.087025 4.716367 4.923791 4.065390 4.610417 19 H 3.448903 3.866232 3.412071 2.182009 2.482619 20 C 3.818776 2.624535 1.460583 2.475690 2.687066 21 C 4.519423 3.098216 2.520204 3.729737 4.016400 22 C 5.856356 4.473997 3.795587 4.893482 4.967568 23 C 6.537715 5.293825 4.298289 5.150383 4.959732 24 C 6.079740 5.034186 3.777578 4.339116 3.971051 25 C 4.805862 3.863848 2.493502 2.966120 2.688607 26 H 4.788164 4.147131 2.702162 2.688674 2.189583 27 H 6.888681 5.966141 4.636756 4.987980 4.448296 28 H 7.601266 6.354401 5.384697 6.212866 5.959699 29 H 6.539154 5.110015 4.663460 5.831479 5.971427 30 H 4.286168 2.789570 2.749608 4.040233 4.537000 31 H 2.146936 1.104495 2.168338 3.329132 4.244461 32 C 2.513175 1.545975 2.580004 3.277410 4.205881 33 O 2.988467 2.432267 3.722334 4.402014 5.373372 34 O 3.588157 2.418597 2.715324 3.293179 3.959695 35 C 4.804499 3.738348 4.142105 4.653063 5.234480 36 H 5.168430 4.030918 4.627523 5.368568 6.007220 37 H 5.588441 4.442477 4.505146 4.910181 5.281241 38 H 4.916843 4.147611 4.710576 5.019509 5.659195 39 C 1.522783 2.531930 3.144095 3.438616 4.346901 40 O 2.436021 3.607935 3.945741 3.893094 4.651462 41 O 2.363892 2.730224 3.413010 4.131062 4.988969 42 C 3.699088 4.106166 4.533036 5.172888 5.879751 43 H 4.390790 4.510980 4.973013 5.816511 6.503569 44 H 4.058467 4.775320 5.346674 5.847026 6.597501 45 H 4.056926 4.417823 4.479141 4.963541 5.502776 46 H 1.094114 2.117544 3.442276 3.806023 4.889151 6 7 8 9 10 6 C 0.000000 7 C 1.361247 0.000000 8 C 2.496959 1.458588 0.000000 9 C 3.036167 2.499793 1.412313 0.000000 10 C 4.402511 3.779974 2.443472 1.393041 0.000000 11 C 5.176461 4.284279 2.825713 2.417378 1.395436 12 C 4.890226 3.775829 2.437572 2.783657 2.412621 13 C 3.712995 2.499655 1.410896 2.416559 2.790546 14 H 3.975701 2.703971 2.155810 3.401121 3.878353 15 H 5.816505 4.643381 3.416731 3.870066 3.398854 16 H 6.241448 5.370819 3.912260 3.403519 2.158770 17 H 5.074209 4.646903 3.422749 2.148478 1.087034 18 H 2.783855 2.705770 2.155845 1.083867 2.150195 19 H 1.085841 2.111298 2.727010 2.811662 4.086784 20 C 3.815725 4.379204 5.828497 6.625511 8.003319 21 C 4.967151 5.334690 6.731295 7.538946 8.888513 22 C 6.221608 6.674702 8.090890 8.893223 10.253649 23 C 6.565823 7.203704 8.658003 9.444853 10.828888 24 C 5.758481 6.540036 7.991589 8.753141 10.136185 25 C 4.374139 5.166074 6.612583 7.374427 8.754013 26 H 3.983386 4.902028 6.292472 7.017290 8.369446 27 H 6.369293 7.239298 8.667318 9.401619 10.771528 28 H 7.635698 8.287269 9.742371 10.526966 11.912273 29 H 7.104133 7.457581 8.832224 9.632482 10.967522 30 H 5.074459 5.224733 6.523022 7.321295 8.618690 31 H 3.833743 3.460794 4.646479 5.715353 6.923465 32 C 3.425995 3.111283 4.040870 4.670741 5.854853 33 O 4.320407 3.691994 4.280317 4.887051 5.874963 34 O 3.712532 3.849683 4.832480 5.190040 6.418621 35 C 4.941110 5.004361 5.747077 5.878397 6.952801 36 H 5.724601 5.637635 6.385467 6.649496 7.681093 37 H 5.346369 5.653086 6.454228 6.467624 7.566101 38 H 4.997783 4.923773 5.398712 5.343409 6.276868 39 C 3.267877 2.531669 3.432116 4.797837 5.844583 40 O 3.509876 2.856352 3.480765 4.822927 5.745282 41 O 4.324463 3.698476 4.664233 6.017795 7.068610 42 C 5.419042 4.874359 5.752229 7.138709 8.116821 43 H 6.221023 5.703258 6.634318 8.011342 9.010624 44 H 5.853520 5.134202 5.762577 7.171365 7.998410 45 H 5.317030 5.007980 5.974447 7.313637 8.342582 46 H 3.313692 2.152389 2.665731 3.864987 4.834933 11 12 13 14 15 11 C 0.000000 12 C 1.398303 0.000000 13 C 2.421802 1.390997 0.000000 14 H 3.409178 2.156378 1.087858 0.000000 15 H 2.157524 1.086423 2.145408 2.476307 0.000000 16 H 1.086555 2.159670 3.405406 4.305733 2.488085 17 H 2.157847 3.401203 3.877347 4.965062 4.302113 18 H 3.398358 3.866693 3.397701 4.294239 4.952986 19 H 5.024765 4.989982 4.017213 4.487076 5.977273 20 C 8.645987 8.063747 6.702434 6.451069 8.798062 21 C 9.493351 8.873726 7.525880 7.213791 9.560956 22 C 10.869292 10.233546 8.874061 8.518808 10.901226 23 C 11.479292 10.856419 9.479868 9.127793 11.539336 24 C 10.807793 10.219704 8.852774 8.545888 10.928382 25 C 9.423969 8.858620 7.501532 7.246255 9.592637 26 H 9.043883 8.515232 7.193249 6.986034 9.259777 27 H 11.453037 10.880464 9.528809 9.227216 11.585413 28 H 12.564395 11.930822 10.551264 10.175027 12.599577 29 H 11.558275 10.908003 9.568859 9.189605 11.545664 30 H 9.181472 8.561457 7.258700 6.955105 9.225030 31 H 7.238981 6.429868 5.110876 4.664527 6.990201 32 C 6.434699 5.984997 4.839413 4.827851 6.740169 33 O 6.296214 5.821028 4.828820 4.802060 6.475158 34 O 7.215819 6.957473 5.849806 5.967294 7.805719 35 C 7.792140 7.681872 6.731796 6.943792 8.526097 36 H 8.393429 8.172220 7.217882 7.312039 8.928540 37 H 8.523594 8.504767 7.550888 7.810109 9.400736 38 H 7.131955 7.156509 6.360767 6.704791 8.013041 39 C 5.857814 4.813483 3.470694 2.761859 5.233203 40 O 5.646007 4.569950 3.337571 2.616673 4.911966 41 O 7.040144 5.933401 4.633861 3.814556 6.241183 42 C 7.956831 6.754184 5.540957 4.603579 6.904448 43 H 8.857029 7.645472 6.438380 5.490808 7.767910 44 H 7.656642 6.368657 5.292268 4.266948 6.360917 45 H 8.268572 7.130577 5.893753 5.036725 7.345489 46 H 4.906980 4.020817 2.785987 2.416949 4.561078 16 17 18 19 20 16 H 0.000000 17 H 2.491871 0.000000 18 H 4.297689 2.470573 0.000000 19 H 6.029313 4.597704 2.367567 0.000000 20 C 9.730901 8.694185 6.309546 4.654825 0.000000 21 C 10.564923 9.577759 7.233553 5.857013 1.412724 22 C 11.944029 10.927519 8.551218 7.054202 2.446391 23 C 12.564858 11.488165 9.065351 7.289430 2.837889 24 C 11.891812 10.786338 8.368831 6.381658 2.446524 25 C 10.506973 9.417762 7.018403 5.027910 1.412424 26 H 10.112414 9.020144 6.673492 4.491447 2.162411 27 H 12.528692 11.401766 9.003258 6.880052 3.422695 28 H 13.650100 12.563294 10.132741 8.333599 3.924320 29 H 12.618825 11.636840 9.300770 7.964863 3.422876 30 H 10.228415 9.309700 7.060992 6.017111 2.163699 31 H 8.276747 7.777147 5.769250 4.912009 2.728724 32 C 7.437713 6.520976 4.504095 4.312598 3.525079 33 O 7.219092 6.546602 4.880658 5.164175 4.629857 34 O 8.209198 6.921500 4.742819 4.428179 3.369576 35 C 8.698244 7.310581 5.369394 5.519593 4.648303 36 H 9.282079 8.097494 6.256058 6.410580 4.970159 37 H 9.427154 7.826206 5.810601 5.805497 4.808948 38 H 7.969575 6.551084 4.848739 5.462042 5.452187 39 C 6.871073 6.852407 5.211236 4.199791 4.126336 40 O 6.610566 6.765567 5.337573 4.224801 4.922369 41 O 8.030402 8.075246 6.382904 5.334542 3.992755 42 C 8.896597 9.152782 7.566249 6.351794 4.855291 43 H 9.793075 10.040906 8.399743 7.205684 5.047571 44 H 8.521032 9.066375 7.738605 6.720117 5.835995 45 H 9.227476 9.349052 7.669547 6.167672 4.684409 46 H 5.903803 5.793462 4.299979 4.224711 4.664824 21 22 23 24 25 21 C 0.000000 22 C 1.392225 0.000000 23 C 2.421524 1.396766 0.000000 24 C 2.782421 2.408107 1.397138 0.000000 25 C 2.408527 2.780445 2.419811 1.390854 0.000000 26 H 3.397300 3.865464 3.396433 2.141025 1.086142 27 H 3.868958 3.397502 2.159108 1.086792 2.143875 28 H 3.407329 2.161490 1.086433 2.160877 3.405130 29 H 2.145057 1.086786 2.158187 3.397348 3.867180 30 H 1.083528 2.138562 3.394756 3.865763 3.397705 31 H 2.811497 4.081616 5.016943 4.966409 3.988827 32 C 3.643682 4.991389 6.006209 5.944172 4.868764 33 O 4.564422 5.853004 6.979433 7.031609 6.002563 34 O 3.411956 4.641814 5.612960 5.599482 4.632513 35 C 4.425482 5.475561 6.540853 6.708149 5.883668 36 H 4.456104 5.404289 6.612681 6.980117 6.275840 37 H 4.577230 5.456484 6.412405 6.595747 5.890481 38 H 5.381400 6.504063 7.544190 7.612526 6.680275 39 C 4.889004 6.063946 6.565556 6.016969 4.830539 40 O 5.853661 6.966618 7.290646 6.564911 5.369182 41 O 4.438259 5.468287 6.047177 5.717914 4.741921 42 C 5.287268 6.077886 6.456211 6.090314 5.300594 43 H 5.203555 5.825372 6.263908 6.112505 5.521951 44 H 6.309701 7.151105 7.544451 7.139157 6.295363 45 H 5.304693 5.997949 6.141401 5.594302 4.842408 46 H 5.138227 6.479193 7.306673 6.987916 5.767047 26 27 28 29 30 26 H 0.000000 27 H 2.451700 0.000000 28 H 4.292033 2.494299 0.000000 29 H 4.952126 4.302776 2.494498 0.000000 30 H 4.304463 4.952375 4.290789 2.449195 0.000000 31 H 4.447632 5.941329 6.017818 4.589548 2.382356 32 C 5.256656 6.935730 7.028307 5.428936 2.995222 33 O 6.412699 8.047217 7.963933 6.133906 3.739896 34 O 5.093059 6.578785 6.595079 5.067973 2.863917 35 C 6.408149 7.694618 7.427742 5.679679 3.726699 36 H 6.924755 8.017360 7.435856 5.414066 3.576828 37 H 6.429423 7.526447 7.231403 5.652844 4.041435 38 H 7.087265 8.575767 8.462067 6.742386 4.679747 39 C 4.703559 6.706400 7.572339 6.791369 4.850683 40 O 5.012105 7.104143 8.274791 7.767612 5.940681 41 O 4.851416 6.460520 6.979406 6.075425 4.361236 42 C 5.331850 6.676132 7.270166 6.672416 5.366990 43 H 5.733977 6.730445 6.981612 6.277860 5.238912 44 H 6.234559 7.692870 8.361011 7.729205 6.318495 45 H 4.725833 6.036799 6.927801 6.709439 5.596441 46 H 5.835924 7.849010 8.351811 7.032069 4.697192 31 32 33 34 35 31 H 0.000000 32 C 2.121965 0.000000 33 O 2.694930 1.214042 0.000000 34 O 3.020539 1.344641 2.239780 0.000000 35 C 4.199223 2.359527 2.635370 1.434630 0.000000 36 H 4.216905 2.661177 2.616660 2.086251 1.093767 37 H 4.934172 3.244709 3.698237 2.031688 1.091194 38 H 4.726488 2.662624 2.644295 2.087268 1.093271 39 C 2.649357 3.853100 4.299775 4.890097 6.175927 40 O 3.834158 4.905081 5.366949 5.876475 7.182037 41 O 2.276772 4.073230 4.439196 5.115702 6.357652 42 C 3.579866 5.490192 5.846269 6.481152 7.740320 43 H 3.751020 5.800634 6.090827 6.754931 7.939411 44 H 4.336160 6.077646 6.294980 7.174893 8.397821 45 H 4.038188 5.914782 6.451146 6.763341 8.105636 46 H 2.473188 2.570809 2.563062 3.842474 4.832952 36 37 38 39 40 36 H 0.000000 37 H 1.795328 0.000000 38 H 1.775098 1.794325 0.000000 39 C 6.452095 6.919713 6.388188 0.000000 40 O 7.547395 7.882464 7.325279 1.210912 0.000000 41 O 6.429056 7.113518 6.726230 1.348539 2.257319 42 C 7.775107 8.458499 8.149197 2.358378 2.659943 43 H 7.836076 8.651234 8.435289 3.243975 3.721619 44 H 8.439656 9.182379 8.694565 2.651406 2.636938 45 H 8.241678 8.722291 8.559455 2.658806 2.663552 46 H 5.060071 5.755429 4.801203 2.107143 2.994807 41 42 43 44 45 41 O 0.000000 42 C 1.434800 0.000000 43 H 2.029553 1.091136 0.000000 44 H 2.081734 1.093205 1.798717 0.000000 45 H 2.087834 1.093673 1.796845 1.774329 0.000000 46 H 2.708507 4.033763 4.628729 4.217262 4.622574 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.768929 0.542252 0.576725 2 6 0 -0.547019 -0.235432 0.717480 3 6 0 -1.358353 -0.188406 -0.583892 4 6 0 -0.618110 -0.256162 -1.722327 5 1 0 -1.135104 -0.332647 -2.675853 6 6 0 0.823309 -0.272032 -1.729566 7 6 0 1.562972 0.063317 -0.637122 8 6 0 3.014302 -0.054370 -0.551865 9 6 0 3.702234 -1.091006 -1.220269 10 6 0 5.090056 -1.193033 -1.156220 11 6 0 5.827385 -0.277069 -0.404822 12 6 0 5.160336 0.734387 0.293213 13 6 0 3.775041 0.842048 0.228095 14 1 0 3.257477 1.626872 0.775466 15 1 0 5.724633 1.446739 0.888560 16 1 0 6.909499 -0.357621 -0.348752 17 1 0 5.592730 -2.003379 -1.678045 18 1 0 3.129900 -1.830221 -1.768688 19 1 0 1.337358 -0.554612 -2.643323 20 6 0 -2.814021 -0.069141 -0.594477 21 6 0 -3.622203 -0.521800 0.472167 22 6 0 -5.008820 -0.403214 0.433178 23 6 0 -5.639657 0.184469 -0.665744 24 6 0 -4.858716 0.663181 -1.720713 25 6 0 -3.473342 0.546240 -1.681466 26 1 0 -2.884118 0.971290 -2.488840 27 1 0 -5.327922 1.149514 -2.571855 28 1 0 -6.721167 0.284230 -0.692578 29 1 0 -5.598558 -0.777058 1.265977 30 1 0 -3.160039 -0.996474 1.329560 31 1 0 -1.129359 0.232948 1.530750 32 6 0 -0.243616 -1.668664 1.211272 33 8 0 0.351399 -1.903024 2.243227 34 8 0 -0.930960 -2.617593 0.551612 35 6 0 -0.882232 -3.937899 1.110701 36 1 0 -1.288530 -3.938668 2.126205 37 1 0 -1.485710 -4.569788 0.457070 38 1 0 0.148075 -4.301577 1.148742 39 6 0 0.536698 2.047064 0.554875 40 8 0 1.128850 2.842405 -0.140177 41 8 0 -0.419487 2.394327 1.440129 42 6 0 -0.740967 3.791517 1.496365 43 1 0 -1.520727 3.892943 2.252847 44 1 0 0.144827 4.370753 1.770135 45 1 0 -1.098156 4.143627 0.524483 46 1 0 1.341250 0.336735 1.486285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3418643 0.1363655 0.1182492 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.1752226130 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.51D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999499 -0.030328 0.002582 -0.008730 Ang= -3.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27253393 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003346698 0.004702906 -0.002982747 2 6 0.004810866 -0.000300608 0.010265466 3 6 -0.002515930 0.006018987 -0.015543472 4 6 0.004812581 -0.005134036 0.006266306 5 1 0.000780605 0.000324680 -0.002173976 6 6 -0.005854110 0.006123372 -0.007513513 7 6 0.001041304 -0.004263981 0.013815572 8 6 -0.000639194 0.005158742 -0.010345601 9 6 0.000623936 -0.004720775 -0.000312129 10 6 -0.000141732 0.000169789 0.001150871 11 6 -0.000662337 -0.001477811 -0.000057757 12 6 0.000038517 0.000626595 -0.001211754 13 6 -0.000248032 -0.000210591 0.004586642 14 1 0.001880374 0.001304606 -0.003348630 15 1 -0.000305068 0.000008352 -0.000269600 16 1 -0.000010447 0.000046086 -0.000000943 17 1 0.000014683 -0.000076959 -0.000158748 18 1 0.001375249 0.001087880 0.000796838 19 1 0.001530397 0.000453270 0.001291749 20 6 -0.001154383 -0.005377816 0.009794943 21 6 0.002248604 0.001718779 -0.003722377 22 6 0.000699083 -0.000419606 0.000806734 23 6 -0.000502610 0.000263487 -0.000959148 24 6 -0.000381963 -0.000388351 0.000799962 25 6 -0.000420382 0.000906526 -0.001345947 26 1 -0.000166991 0.000352807 0.000247945 27 1 0.000063051 -0.000041753 0.000354868 28 1 -0.000085018 0.000128346 0.000103509 29 1 -0.000026707 -0.000259060 0.000169922 30 1 -0.001374676 0.000941170 -0.000352247 31 1 0.002556361 0.007269638 -0.002474495 32 6 -0.016517135 -0.009747861 0.018313126 33 8 0.004667719 0.001119935 -0.010632500 34 8 0.008898341 0.000457922 -0.000623870 35 6 -0.002436714 0.002202366 -0.001728953 36 1 0.000171031 -0.000463601 -0.000080613 37 1 0.000811628 -0.001522143 -0.000831617 38 1 0.000246049 0.000025658 -0.000014542 39 6 0.004646914 -0.002044155 0.000407583 40 8 -0.001197990 -0.001116370 -0.000683015 41 8 -0.001354058 -0.003266698 0.001107680 42 6 0.000663588 -0.001839844 -0.002842976 43 1 0.000170978 0.001052303 -0.000289880 44 1 -0.000650678 -0.000738231 0.000178971 45 1 -0.000224583 0.000534774 0.000699907 46 1 -0.002534420 0.000411272 -0.000657546 ------------------------------------------------------------------- Cartesian Forces: Max 0.018313126 RMS 0.004100950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008590130 RMS 0.002114156 Search for a local minimum. Step number 19 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 3.84D-03 DEPred=-2.18D-03 R=-1.76D+00 Trust test=-1.76D+00 RLast= 8.62D-01 DXMaxT set to 1.08D+00 ITU= -1 1 -1 1 1 0 1 1 1 1 1 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00270 0.00690 0.00983 0.01338 Eigenvalues --- 0.01525 0.01526 0.01763 0.01926 0.02195 Eigenvalues --- 0.02251 0.02491 0.02615 0.02690 0.02695 Eigenvalues --- 0.02749 0.02763 0.02769 0.02777 0.02788 Eigenvalues --- 0.02801 0.02821 0.02830 0.02832 0.02850 Eigenvalues --- 0.02870 0.02871 0.02874 0.02876 0.02888 Eigenvalues --- 0.02889 0.02901 0.02903 0.04271 0.04709 Eigenvalues --- 0.05177 0.05616 0.05741 0.06269 0.06504 Eigenvalues --- 0.06735 0.10324 0.10413 0.10663 0.10689 Eigenvalues --- 0.12366 0.15138 0.15574 0.15870 0.15939 Eigenvalues --- 0.15976 0.15991 0.15995 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16003 0.16023 Eigenvalues --- 0.16029 0.16081 0.16131 0.16257 0.16430 Eigenvalues --- 0.17601 0.21383 0.21978 0.22000 0.22012 Eigenvalues --- 0.22044 0.22589 0.22855 0.23542 0.23750 Eigenvalues --- 0.24697 0.24815 0.24970 0.25027 0.25117 Eigenvalues --- 0.25631 0.26434 0.26979 0.27601 0.28714 Eigenvalues --- 0.29212 0.29916 0.31858 0.31938 0.31958 Eigenvalues --- 0.31990 0.32020 0.32056 0.32096 0.32239 Eigenvalues --- 0.32773 0.33187 0.33192 0.33198 0.33253 Eigenvalues --- 0.33272 0.33368 0.33581 0.33677 0.33692 Eigenvalues --- 0.33711 0.34154 0.34958 0.36473 0.37387 Eigenvalues --- 0.43675 0.45142 0.48125 0.50020 0.50144 Eigenvalues --- 0.50207 0.51464 0.52225 0.52853 0.53077 Eigenvalues --- 0.53396 0.54653 0.55024 0.55559 0.55648 Eigenvalues --- 0.56369 0.56569 0.57220 0.57403 0.57968 Eigenvalues --- 0.99344 0.99723 RFO step: Lambda=-4.16842132D-04 EMin= 2.46853977D-04 Quartic linear search produced a step of -0.79913. Iteration 1 RMS(Cart)= 0.12459590 RMS(Int)= 0.00666238 Iteration 2 RMS(Cart)= 0.00991150 RMS(Int)= 0.00023691 Iteration 3 RMS(Cart)= 0.00009437 RMS(Int)= 0.00023377 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90079 0.00460 0.02670 -0.00515 0.02169 2.92248 R2 2.88659 0.00136 -0.00553 0.00446 -0.00105 2.88553 R3 2.87764 0.00777 0.02796 -0.00490 0.02307 2.90071 R4 2.06758 0.00262 0.00635 -0.00037 0.00598 2.07356 R5 2.89939 -0.00440 -0.02607 0.00297 -0.02295 2.87643 R6 2.08719 -0.00758 -0.01827 -0.00031 -0.01858 2.06861 R7 2.92147 -0.00406 -0.01338 0.00159 -0.01179 2.90968 R8 2.56932 0.00048 -0.00277 -0.00061 -0.00340 2.56592 R9 2.76010 0.00607 0.02432 0.00116 0.02549 2.78559 R10 2.05481 -0.00023 -0.00201 0.00003 -0.00198 2.05283 R11 2.72409 0.00349 0.01092 0.00192 0.01269 2.73678 R12 2.57238 -0.00310 -0.00614 -0.00110 -0.00739 2.56499 R13 2.05194 0.00093 0.00093 0.00018 0.00111 2.05305 R14 2.75633 0.00859 0.02603 0.00246 0.02849 2.78482 R15 2.66888 -0.00290 -0.00352 -0.00084 -0.00436 2.66453 R16 2.66621 -0.00067 -0.00431 -0.00071 -0.00502 2.66119 R17 2.63247 -0.00038 -0.00075 -0.00033 -0.00108 2.63139 R18 2.04821 0.00176 0.00350 0.00021 0.00370 2.05192 R19 2.63699 0.00039 0.00219 -0.00011 0.00208 2.63907 R20 2.05420 -0.00004 0.00042 -0.00034 0.00008 2.05428 R21 2.64241 -0.00159 -0.00369 -0.00039 -0.00407 2.63833 R22 2.05329 0.00002 0.00058 -0.00028 0.00030 2.05359 R23 2.62860 0.00071 0.00462 -0.00016 0.00446 2.63306 R24 2.05304 0.00034 0.00108 -0.00017 0.00091 2.05395 R25 2.05575 -0.00242 -0.00632 -0.00087 -0.00719 2.04857 R26 2.66966 -0.00329 -0.00620 -0.00132 -0.00752 2.66214 R27 2.66910 -0.00123 -0.00166 -0.00119 -0.00285 2.66624 R28 2.63092 0.00055 0.00369 -0.00031 0.00339 2.63431 R29 2.04757 0.00169 0.00277 -0.00015 0.00262 2.05019 R30 2.63951 -0.00079 -0.00301 -0.00011 -0.00312 2.63639 R31 2.05373 0.00014 0.00059 -0.00023 0.00036 2.05409 R32 2.64021 -0.00023 0.00065 -0.00002 0.00064 2.64084 R33 2.05306 0.00002 0.00057 -0.00033 0.00024 2.05330 R34 2.62833 0.00087 0.00091 -0.00005 0.00087 2.62920 R35 2.05374 0.00014 0.00074 -0.00032 0.00042 2.05416 R36 2.05251 -0.00030 -0.00069 -0.00010 -0.00079 2.05172 R37 2.29421 -0.00037 -0.00168 0.00027 -0.00141 2.29280 R38 2.54100 0.00134 0.00040 -0.00148 -0.00107 2.53993 R39 2.71106 -0.00012 0.00527 0.00045 0.00572 2.71678 R40 2.06692 -0.00004 -0.00038 -0.00052 -0.00090 2.06602 R41 2.06206 -0.00076 -0.00084 -0.00095 -0.00179 2.06027 R42 2.06598 -0.00001 0.00030 -0.00064 -0.00034 2.06564 R43 2.28829 0.00012 0.00237 0.00004 0.00241 2.29070 R44 2.54837 0.00273 0.00142 -0.00022 0.00119 2.54956 R45 2.71138 0.00137 0.00433 0.00099 0.00531 2.71669 R46 2.06195 -0.00079 -0.00072 -0.00088 -0.00160 2.06035 R47 2.06586 0.00015 0.00045 -0.00053 -0.00008 2.06578 R48 2.06674 -0.00026 -0.00078 -0.00063 -0.00141 2.06533 A1 1.93869 -0.00196 0.00400 -0.00730 -0.00300 1.93569 A2 1.95112 0.00346 0.01501 -0.00274 0.01217 1.96329 A3 1.85151 -0.00001 0.00132 0.00345 0.00463 1.85614 A4 1.95812 -0.00219 -0.01984 0.00540 -0.01457 1.94355 A5 1.90689 0.00153 0.01512 -0.00477 0.01043 1.91732 A6 1.85180 -0.00064 -0.01508 0.00641 -0.00865 1.84316 A7 1.93909 -0.00140 0.00955 -0.00360 0.00650 1.94559 A8 1.88039 0.00059 -0.02926 0.00730 -0.02203 1.85835 A9 1.90786 -0.00086 -0.01975 0.00125 -0.01857 1.88929 A10 1.91000 0.00129 0.00950 -0.00151 0.00787 1.91787 A11 1.98571 0.00236 0.02895 -0.00145 0.02726 2.01297 A12 1.83530 -0.00203 -0.00411 -0.00130 -0.00494 1.83036 A13 2.00509 0.00460 0.02757 -0.00289 0.02522 2.03031 A14 2.13610 -0.00823 -0.03687 0.00251 -0.03449 2.10161 A15 2.14196 0.00363 0.00891 0.00034 0.00914 2.15110 A16 2.07020 0.00412 0.02396 0.00229 0.02620 2.09640 A17 2.15215 -0.00376 -0.01460 -0.00228 -0.01669 2.13546 A18 2.06037 -0.00040 -0.01076 -0.00002 -0.01081 2.04956 A19 2.13719 -0.00016 0.00269 -0.00165 0.00099 2.13817 A20 2.07198 -0.00178 -0.01857 0.00045 -0.01809 2.05389 A21 2.07398 0.00193 0.01569 0.00117 0.01688 2.09087 A22 2.01808 0.00231 0.00613 0.00045 0.00682 2.02490 A23 2.08988 0.00402 0.01875 -0.00030 0.01858 2.10847 A24 2.17451 -0.00630 -0.02433 -0.00057 -0.02477 2.14974 A25 2.11324 -0.00318 -0.00931 -0.00219 -0.01150 2.10175 A26 2.11479 0.00289 0.01023 0.00118 0.01141 2.12620 A27 2.05482 0.00031 -0.00079 0.00102 0.00023 2.05504 A28 2.11445 0.00001 0.00130 -0.00032 0.00098 2.11544 A29 2.07471 0.00054 0.00728 0.00022 0.00750 2.08221 A30 2.09368 -0.00055 -0.00872 0.00009 -0.00864 2.08504 A31 2.09797 0.00022 0.00085 -0.00015 0.00070 2.09866 A32 2.08658 0.00004 0.00071 0.00011 0.00082 2.08740 A33 2.09841 -0.00025 -0.00146 0.00004 -0.00142 2.09699 A34 2.08466 -0.00018 -0.00197 0.00004 -0.00193 2.08273 A35 2.10058 0.00006 -0.00059 0.00006 -0.00053 2.10006 A36 2.09781 0.00012 0.00264 -0.00010 0.00254 2.10036 A37 2.10331 -0.00055 -0.00029 0.00028 -0.00000 2.10331 A38 2.09447 0.00013 0.00136 -0.00036 0.00101 2.09547 A39 2.08539 0.00042 -0.00108 0.00007 -0.00101 2.08438 A40 2.11027 0.00022 0.00153 -0.00081 0.00073 2.11100 A41 2.07145 0.00228 0.01552 -0.00099 0.01454 2.08599 A42 2.10145 -0.00251 -0.01790 0.00178 -0.01612 2.08533 A43 2.13947 -0.00512 -0.01750 0.00045 -0.01699 2.12247 A44 2.10178 0.00320 0.01311 -0.00139 0.01177 2.11355 A45 2.04162 0.00193 0.00464 0.00084 0.00551 2.04713 A46 2.11921 -0.00044 -0.00108 -0.00035 -0.00143 2.11778 A47 2.08726 0.00009 0.00790 -0.00108 0.00685 2.09412 A48 2.07635 0.00036 -0.00661 0.00130 -0.00527 2.07108 A49 2.10330 -0.00033 -0.00169 0.00012 -0.00157 2.10173 A50 2.08254 0.00040 0.00197 -0.00005 0.00192 2.08446 A51 2.09734 -0.00007 -0.00027 -0.00008 -0.00034 2.09699 A52 2.07807 0.00037 0.00185 -0.00022 0.00163 2.07970 A53 2.10326 -0.00032 -0.00113 0.00006 -0.00106 2.10220 A54 2.10170 -0.00004 -0.00062 0.00016 -0.00047 2.10123 A55 2.10208 -0.00032 -0.00039 -0.00011 -0.00050 2.10158 A56 2.09829 -0.00015 -0.00207 -0.00002 -0.00209 2.09621 A57 2.08261 0.00048 0.00258 0.00011 0.00269 2.08530 A58 2.12153 -0.00119 -0.00299 -0.00029 -0.00328 2.11825 A59 2.08212 0.00047 0.00338 0.00024 0.00363 2.08576 A60 2.07885 0.00072 -0.00009 -0.00002 -0.00010 2.07875 A61 2.14915 -0.00302 -0.01115 0.00301 -0.00634 2.14282 A62 1.97929 -0.00158 0.00833 -0.00549 0.00462 1.98392 A63 2.13094 0.00646 0.02176 0.00126 0.02479 2.15573 A64 2.02743 -0.00375 -0.01136 -0.00126 -0.01262 2.01480 A65 1.92821 -0.00022 0.00117 0.00019 0.00135 1.92956 A66 1.85533 -0.00273 -0.01057 -0.00328 -0.01385 1.84149 A67 1.93020 0.00047 -0.00432 0.00055 -0.00377 1.92643 A68 1.92869 0.00100 0.00218 0.00120 0.00338 1.93207 A69 1.89392 0.00066 0.00716 0.00047 0.00763 1.90156 A70 1.92773 0.00079 0.00395 0.00084 0.00479 1.93252 A71 2.19287 -0.00150 -0.01481 -0.00016 -0.01492 2.17794 A72 1.93177 0.00572 0.02421 -0.00086 0.02341 1.95518 A73 2.15844 -0.00424 -0.01072 0.00102 -0.00965 2.14879 A74 2.02123 -0.00134 -0.00386 -0.00201 -0.00587 2.01537 A75 1.85231 -0.00158 -0.00797 -0.00263 -0.01060 1.84171 A76 1.92221 0.00152 0.00431 0.00064 0.00494 1.92715 A77 1.93035 -0.00076 -0.00350 0.00033 -0.00318 1.92718 A78 1.93496 -0.00027 -0.00250 0.00069 -0.00180 1.93316 A79 1.93133 0.00028 0.00080 0.00032 0.00111 1.93244 A80 1.89293 0.00078 0.00842 0.00062 0.00904 1.90196 D1 -0.93202 0.00096 0.05061 -0.01874 0.03198 -0.90005 D2 -3.02400 -0.00016 0.05188 -0.01935 0.03241 -2.99159 D3 1.27366 0.00236 0.08019 -0.02228 0.05806 1.33172 D4 1.26989 -0.00081 0.03898 -0.01937 0.01968 1.28957 D5 -0.82209 -0.00192 0.04025 -0.01999 0.02012 -0.80197 D6 -2.80761 0.00060 0.06856 -0.02291 0.04576 -2.76185 D7 -3.00232 0.00018 0.02937 -0.01113 0.01830 -2.98403 D8 1.18889 -0.00093 0.03065 -0.01175 0.01873 1.20762 D9 -0.79664 0.00159 0.05896 -0.01468 0.04438 -0.75226 D10 0.64437 0.00038 -0.00874 0.00655 -0.00205 0.64231 D11 -2.45843 -0.00045 -0.04621 0.01784 -0.02805 -2.48648 D12 -1.55366 -0.00098 -0.01640 0.01175 -0.00466 -1.55833 D13 1.62672 -0.00181 -0.05387 0.02303 -0.03066 1.59607 D14 2.68099 0.00016 0.00469 0.00359 0.00821 2.68920 D15 -0.42181 -0.00068 -0.03278 0.01488 -0.01778 -0.43959 D16 -2.46483 0.00022 -0.18256 0.01318 -0.16952 -2.63435 D17 0.69232 0.00224 -0.14514 0.01308 -0.13220 0.56013 D18 -0.27358 -0.00139 -0.18117 0.00551 -0.17544 -0.44902 D19 2.88357 0.00063 -0.14375 0.00541 -0.13812 2.74546 D20 1.80756 -0.00116 -0.18283 0.00676 -0.17615 1.63141 D21 -1.31847 0.00086 -0.14541 0.00666 -0.13883 -1.45730 D22 0.65775 -0.00032 -0.07652 0.01867 -0.05786 0.59990 D23 -2.47571 -0.00117 -0.10962 0.02489 -0.08491 -2.56062 D24 2.73202 0.00036 -0.10083 0.02452 -0.07612 2.65590 D25 -0.40144 -0.00049 -0.13393 0.03074 -0.10318 -0.50462 D26 -1.50423 0.00015 -0.08039 0.02095 -0.05931 -1.56353 D27 1.64550 -0.00071 -0.11349 0.02717 -0.08636 1.55913 D28 1.00265 -0.00581 -0.06061 -0.12143 -0.18243 0.82021 D29 -2.36766 0.00389 0.13382 -0.12710 0.00664 -2.36102 D30 -3.10174 -0.00660 -0.04236 -0.12626 -0.16853 3.01292 D31 -0.18886 0.00310 0.15208 -0.13194 0.02055 -0.16831 D32 -1.01196 -0.00503 -0.01640 -0.12979 -0.14637 -1.15833 D33 1.90092 0.00467 0.17803 -0.13547 0.04271 1.94362 D34 3.03156 -0.00006 0.03450 -0.00346 0.03105 3.06261 D35 -0.07660 0.00111 0.06641 -0.00318 0.06318 -0.01343 D36 -0.11820 0.00073 0.06868 -0.00969 0.05873 -0.05947 D37 3.05683 0.00191 0.10058 -0.00941 0.09085 -3.13550 D38 -0.46437 0.00019 0.08807 -0.00641 0.08183 -0.38254 D39 2.64935 0.00053 0.11159 -0.01105 0.10072 2.75007 D40 2.68599 -0.00073 0.05265 0.00031 0.05278 2.73877 D41 -0.48348 -0.00039 0.07617 -0.00433 0.07167 -0.41181 D42 -0.25118 -0.00186 -0.02843 -0.00999 -0.03868 -0.28986 D43 2.89903 -0.00093 -0.01571 -0.00740 -0.02321 2.87582 D44 2.92367 -0.00077 0.00192 -0.00975 -0.00804 2.91563 D45 -0.20930 0.00015 0.01464 -0.00716 0.00743 -0.20188 D46 -0.06314 0.00020 -0.00617 0.00761 0.00133 -0.06181 D47 3.03754 0.00135 0.03311 -0.00428 0.02911 3.06664 D48 3.06982 -0.00075 -0.01938 0.00502 -0.01462 3.05520 D49 -0.11269 0.00040 0.01991 -0.00687 0.01316 -0.09953 D50 2.51722 0.00136 0.09459 -0.01077 0.08392 2.60114 D51 -0.59570 0.00060 0.08813 -0.01118 0.07706 -0.51864 D52 -0.58188 0.00021 0.05373 0.00156 0.05518 -0.52671 D53 2.58838 -0.00055 0.04726 0.00115 0.04832 2.63670 D54 3.12462 0.00010 0.01514 0.00139 0.01656 3.14118 D55 -0.04502 -0.00005 0.00973 0.00075 0.01049 -0.03453 D56 -0.04469 0.00088 0.02152 0.00179 0.02334 -0.02135 D57 3.06886 0.00073 0.01611 0.00115 0.01727 3.08613 D58 -3.12846 -0.00004 -0.01436 -0.00120 -0.01557 3.13915 D59 0.00637 -0.00082 -0.04951 -0.00414 -0.05359 -0.04722 D60 0.04087 -0.00072 -0.02050 -0.00155 -0.02206 0.01881 D61 -3.10749 -0.00150 -0.05566 -0.00449 -0.06008 3.11562 D62 0.01921 -0.00042 -0.00679 -0.00104 -0.00782 0.01138 D63 3.13805 -0.00022 -0.00109 -0.00123 -0.00232 3.13573 D64 -3.09403 -0.00029 -0.00163 -0.00039 -0.00200 -3.09604 D65 0.02481 -0.00008 0.00407 -0.00058 0.00350 0.02831 D66 0.01131 -0.00020 -0.00951 -0.00006 -0.00957 0.00174 D67 3.13572 0.00014 -0.00245 0.00072 -0.00172 3.13400 D68 -3.10738 -0.00041 -0.01527 0.00013 -0.01514 -3.12252 D69 0.01704 -0.00007 -0.00821 0.00091 -0.00729 0.00974 D70 -0.01503 0.00036 0.01050 0.00031 0.01082 -0.00421 D71 3.13159 0.00045 0.01112 0.00108 0.01222 -3.13938 D72 -3.13947 0.00002 0.00347 -0.00047 0.00300 -3.13647 D73 0.00714 0.00011 0.00409 0.00029 0.00440 0.01154 D74 -0.01174 0.00013 0.00484 0.00054 0.00536 -0.00637 D75 3.13674 0.00091 0.03963 0.00354 0.04324 -3.10320 D76 3.12486 0.00004 0.00423 -0.00022 0.00398 3.12884 D77 -0.00985 0.00082 0.03902 0.00278 0.04186 0.03201 D78 -3.13479 0.00007 0.01029 -0.00490 0.00549 -3.12930 D79 -0.02253 0.00011 0.02221 -0.00979 0.01247 -0.01006 D80 0.03378 -0.00028 -0.01246 -0.00037 -0.01283 0.02095 D81 -3.13715 -0.00024 -0.00053 -0.00526 -0.00585 3.14019 D82 3.13285 0.00004 -0.00671 0.00355 -0.00307 3.12978 D83 -0.04891 0.00010 0.00348 0.00169 0.00524 -0.04367 D84 -0.03510 0.00025 0.01554 -0.00085 0.01468 -0.02042 D85 3.06632 0.00031 0.02573 -0.00271 0.02299 3.08931 D86 -0.01187 0.00015 0.00213 0.00092 0.00308 -0.00879 D87 3.12502 0.00015 0.00584 0.00013 0.00598 3.13099 D88 -3.12431 0.00011 -0.00984 0.00583 -0.00401 -3.12832 D89 0.01258 0.00012 -0.00613 0.00503 -0.00111 0.01147 D90 -0.01016 0.00010 0.00572 -0.00024 0.00547 -0.00469 D91 -3.13296 -0.00010 -0.00234 -0.00024 -0.00259 -3.13555 D92 3.13617 0.00009 0.00198 0.00057 0.00254 3.13872 D93 0.01338 -0.00011 -0.00608 0.00057 -0.00552 0.00786 D94 0.00890 -0.00015 -0.00270 -0.00097 -0.00368 0.00522 D95 -3.11081 -0.00023 -0.01120 0.00026 -0.01093 -3.12174 D96 3.13171 0.00004 0.00535 -0.00097 0.00437 3.13608 D97 0.01200 -0.00003 -0.00315 0.00026 -0.00288 0.00912 D98 0.01446 -0.00006 -0.00829 0.00152 -0.00675 0.00771 D99 -3.08704 -0.00012 -0.01851 0.00337 -0.01511 -3.10215 D100 3.13436 0.00001 0.00010 0.00030 0.00040 3.13477 D101 0.03287 -0.00005 -0.01012 0.00215 -0.00796 0.02491 D102 -2.95365 -0.00562 -0.16398 0.00610 -0.15734 -3.11099 D103 -0.03807 0.00258 0.02848 0.00076 0.02870 -0.00937 D104 1.04864 0.00042 -0.00352 0.00031 -0.00321 1.04543 D105 -3.14151 -0.00013 -0.00655 -0.00010 -0.00665 3.13502 D106 -1.04853 -0.00056 -0.01042 -0.00076 -0.01118 -1.05972 D107 -3.12633 -0.00191 -0.06164 -0.00345 -0.06509 3.09177 D108 0.03046 0.00004 -0.02490 -0.00353 -0.02843 0.00203 D109 -3.14139 -0.00025 -0.00314 -0.00151 -0.00465 3.13715 D110 -1.04592 -0.00068 -0.00849 -0.00189 -0.01038 -1.05631 D111 1.04622 0.00078 0.00254 -0.00050 0.00204 1.04826 Item Value Threshold Converged? Maximum Force 0.008590 0.000450 NO RMS Force 0.002114 0.000300 NO Maximum Displacement 0.641479 0.001800 NO RMS Displacement 0.126630 0.001200 NO Predicted change in Energy=-4.700370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046085 0.040351 -0.247892 2 6 0 -0.013741 0.172852 1.291771 3 6 0 1.367294 0.035676 1.916947 4 6 0 2.406184 0.531936 1.197139 5 1 0 3.408346 0.533314 1.616351 6 6 0 2.225815 1.144865 -0.102551 7 6 0 1.095084 0.981611 -0.835459 8 6 0 0.857902 1.670744 -2.116291 9 6 0 1.417787 2.942178 -2.357341 10 6 0 1.204673 3.607771 -3.561727 11 6 0 0.413908 3.027417 -4.555805 12 6 0 -0.161268 1.775754 -4.328346 13 6 0 0.053180 1.106816 -3.125027 14 1 0 -0.371905 0.120183 -2.979999 15 1 0 -0.777114 1.312181 -5.094632 16 1 0 0.240957 3.548827 -5.493445 17 1 0 1.644411 4.589622 -3.717723 18 1 0 1.999400 3.423369 -1.576827 19 1 0 3.045986 1.736345 -0.499787 20 6 0 1.527224 -0.585205 3.244280 21 6 0 0.459540 -0.653968 4.160729 22 6 0 0.620937 -1.229462 5.420109 23 6 0 1.852279 -1.764186 5.799872 24 6 0 2.920268 -1.720651 4.899629 25 6 0 2.759138 -1.145663 3.642975 26 1 0 3.592079 -1.156301 2.946633 27 1 0 3.881208 -2.149266 5.172547 28 1 0 1.977044 -2.217881 6.779262 29 1 0 -0.221358 -1.257145 6.106616 30 1 0 -0.506824 -0.235567 3.899733 31 1 0 -0.665112 -0.631774 1.647545 32 6 0 -0.766331 1.471523 1.635059 33 8 0 -1.815762 1.780743 1.110496 34 8 0 -0.176271 2.198294 2.599508 35 6 0 -0.868421 3.400213 2.977898 36 1 0 -1.869163 3.165778 3.350513 37 1 0 -0.260981 3.851668 3.762652 38 1 0 -0.957219 4.073883 2.121668 39 6 0 0.275668 -1.407175 -0.704133 40 8 0 0.839729 -1.728417 -1.727868 41 8 0 -0.284310 -2.298485 0.139817 42 6 0 -0.168982 -3.677078 -0.251218 43 1 0 -0.664655 -4.246036 0.535757 44 1 0 -0.657451 -3.842219 -1.215132 45 1 0 0.882558 -3.963838 -0.331955 46 1 0 -0.949463 0.312833 -0.620265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546511 0.000000 3 C 2.536167 1.522144 0.000000 4 C 2.810665 2.448252 1.357826 0.000000 5 H 3.875979 3.456294 2.122238 1.086310 0.000000 6 C 2.447917 2.811504 2.458806 1.448243 2.174166 7 C 1.526959 2.531539 2.923120 2.460213 3.400519 8 C 2.609242 3.823392 4.381773 3.830519 4.661665 9 C 3.840825 4.799422 5.169124 4.406872 5.055213 10 C 5.005029 6.069566 6.542337 5.792339 6.412562 11 C 5.255090 6.521163 7.194163 6.579739 7.299502 12 C 4.439000 5.846090 6.660935 6.218511 7.044517 13 C 3.068437 4.514961 5.319374 4.954618 5.836670 14 H 2.765049 4.287082 5.197310 5.033468 5.965518 15 H 5.078002 6.531994 7.442459 7.094262 7.947453 16 H 6.313732 7.582957 8.277969 7.652043 8.347148 17 H 5.940559 6.881305 7.250154 6.418800 6.929463 18 H 4.126296 4.779901 4.907391 4.027499 4.531438 19 H 3.455322 3.875064 3.398659 2.177041 2.461022 20 C 3.844522 2.600291 1.474070 2.492260 2.727611 21 C 4.482071 3.023003 2.516780 3.738804 4.071726 22 C 5.836875 4.405960 3.798654 4.911528 5.034442 23 C 6.564612 5.249487 4.307182 5.173406 5.020129 24 C 6.152968 5.020996 3.793784 4.364271 4.012293 25 C 4.889389 3.867234 2.512362 2.986809 2.710654 26 H 4.920471 4.184155 2.725936 2.705036 2.158288 27 H 6.991691 5.968524 4.657538 5.016812 4.479550 28 H 7.629489 6.308042 5.393739 6.237448 6.022736 29 H 6.491132 5.027000 4.663532 5.848740 6.045079 30 H 4.193403 2.685406 2.741776 4.047060 4.597127 31 H 2.133128 1.094661 2.156094 3.315109 4.236917 32 C 2.500755 1.539735 2.587175 3.337581 4.278845 33 O 2.888020 2.421870 3.718531 4.403619 5.394745 34 O 3.579643 2.416403 2.743246 3.378234 4.072866 35 C 4.746653 3.740235 4.176620 4.703313 5.325754 36 H 5.136631 4.079045 4.725178 5.463765 6.147299 37 H 5.541199 4.438476 4.540893 4.971544 5.392777 38 H 4.784435 4.098405 4.663946 4.971179 5.643504 39 C 1.534990 2.562006 3.184890 3.451679 4.354747 40 O 2.439004 3.668985 4.083506 4.014803 4.785083 41 O 2.393665 2.740021 3.366645 4.045736 4.882105 42 C 3.723647 4.150528 4.565701 5.142473 5.832023 43 H 4.415017 4.530102 4.936553 5.718085 6.371751 44 H 4.062619 4.777000 5.380296 5.859876 6.610090 45 H 4.091489 4.533436 4.613961 4.987139 5.513609 46 H 1.097281 2.133320 3.446974 3.822478 4.903220 6 7 8 9 10 6 C 0.000000 7 C 1.357336 0.000000 8 C 2.490559 1.473665 0.000000 9 C 2.994549 2.502815 1.410007 0.000000 10 C 4.367440 3.786986 2.441641 1.392471 0.000000 11 C 5.163186 4.300035 2.826469 2.418323 1.396536 12 C 4.894234 3.795963 2.437811 2.781873 2.410349 13 C 3.722520 2.518603 1.408241 2.412477 2.787726 14 H 4.009717 2.737364 2.159318 3.399169 3.871340 15 H 5.828075 4.664221 3.416484 3.868752 3.398089 16 H 6.227394 5.386740 3.913182 3.404130 2.159574 17 H 5.027311 4.650479 3.420970 2.148505 1.087077 18 H 2.723295 2.707323 2.160031 1.085828 2.146025 19 H 1.086428 2.118565 2.721231 2.748740 4.033378 20 C 3.831768 4.391574 5.854316 6.620616 8.000425 21 C 4.952886 5.295369 6.705516 7.505714 8.851777 22 C 6.221964 6.651751 8.078655 8.861506 10.218265 23 C 6.590955 7.220828 8.686377 9.427553 10.812809 24 C 5.806483 6.597329 8.060895 8.755743 10.145436 25 C 4.422659 5.229794 6.687001 7.383323 8.770361 26 H 4.057038 5.010975 6.411014 7.046787 8.411589 27 H 6.435703 7.325368 8.766984 9.417561 10.797909 28 H 7.663504 8.306539 9.772653 10.507925 11.894151 29 H 7.093100 7.411981 8.795086 9.589561 10.916860 30 H 5.038967 5.144869 6.456705 7.276893 8.565854 31 H 3.817950 3.444795 4.667721 5.757666 6.971826 32 C 3.475476 3.131826 4.092731 4.782515 5.954409 33 O 4.267338 3.591431 4.191985 4.881666 5.855828 34 O 3.765748 3.859490 4.856602 5.259728 6.469501 35 C 4.914271 4.924092 5.649957 5.822484 6.863489 36 H 5.725084 5.574917 6.289511 6.590420 7.577788 37 H 5.333923 5.587376 6.369482 6.410909 7.473564 38 H 4.863950 4.745387 5.199042 5.194510 6.098526 39 C 3.267703 2.528831 3.436098 4.791075 5.846244 40 O 3.580313 2.864586 3.421330 4.748141 5.654301 41 O 4.268036 3.689569 4.706320 6.049585 7.127577 42 C 5.385935 4.862364 5.756057 7.125176 8.118831 43 H 6.150127 5.683767 6.660317 8.023528 9.053510 44 H 5.867032 5.146345 5.788017 7.186049 8.029718 45 H 5.287325 4.975555 5.910412 7.216766 8.237988 46 H 3.323056 2.161885 2.710827 3.941416 4.914175 11 12 13 14 15 11 C 0.000000 12 C 1.396147 0.000000 13 C 2.421974 1.393356 0.000000 14 H 3.398923 2.145535 1.084055 0.000000 15 H 2.156595 1.086905 2.147302 2.461042 0.000000 16 H 1.086715 2.159405 3.407063 4.295185 2.489599 17 H 2.158009 3.398704 3.874692 4.958392 4.301311 18 H 3.397775 3.867037 3.398693 4.301513 4.953897 19 H 5.004596 4.994586 4.030518 4.521659 5.992379 20 C 8.667862 8.109857 6.753059 6.545678 8.857059 21 C 9.462169 8.851742 7.506512 7.230532 9.542367 22 C 10.848168 10.231106 8.876931 8.565576 10.907533 23 C 11.500800 10.916333 9.546373 9.251160 11.621874 24 C 10.873418 10.338095 8.978300 8.735879 11.079438 25 C 9.493930 8.978051 7.629006 7.434351 9.741245 26 H 9.159194 8.695393 7.383127 7.243448 9.478670 27 H 11.552534 11.046010 9.700804 9.471186 11.793920 28 H 12.587307 11.995851 10.623079 10.306661 12.690000 29 H 11.508617 10.866946 9.533463 9.191641 11.505575 30 H 9.109936 8.477387 7.173762 6.890245 9.130563 31 H 7.282549 6.462300 5.129921 4.697401 7.017725 32 C 6.491576 6.001737 4.843865 4.824981 6.731585 33 O 6.215512 5.684925 4.678331 4.644818 6.308879 34 O 7.227328 6.940744 5.832176 5.957156 7.768269 35 C 7.651145 7.517987 6.584429 6.819212 8.338702 36 H 8.230517 7.988363 7.061681 7.182813 8.714864 37 H 8.386394 8.353658 7.421121 7.707115 9.228590 38 H 6.896646 6.893302 6.111645 6.480844 7.728805 39 C 5.875380 4.843229 3.497196 2.816334 5.270648 40 O 5.549460 4.477018 3.257186 2.540317 4.816069 41 O 7.134536 6.048061 4.729607 3.948528 6.378027 42 C 7.988710 6.808554 5.585140 4.680450 6.980057 43 H 8.943737 7.757245 6.524543 5.613387 7.912504 44 H 7.713612 6.442043 5.352163 4.347059 6.452340 45 H 8.181576 7.071324 5.848132 5.026434 7.298903 46 H 4.971541 4.063404 2.812390 2.437012 4.587849 16 17 18 19 20 16 H 0.000000 17 H 2.491210 0.000000 18 H 4.295086 2.463656 0.000000 19 H 6.007487 4.523352 2.258630 0.000000 20 C 9.751540 8.675371 6.287662 4.659857 0.000000 21 C 10.531588 9.537776 7.205234 5.841550 1.408742 22 C 11.919820 10.881600 8.515053 7.051386 2.443493 23 C 12.584255 11.445466 9.019316 7.305091 2.833144 24 C 11.956675 10.756678 8.321864 6.412513 2.443356 25 C 10.576089 9.397659 6.978510 5.054773 1.410916 26 H 10.227569 9.012363 6.631115 4.532486 2.162954 27 H 12.628661 11.377732 8.952626 6.926106 3.421366 28 H 13.670708 12.515568 10.082085 8.352431 3.919703 29 H 12.564734 11.583757 9.266838 7.954941 3.420820 30 H 10.154438 9.270162 7.047105 5.988879 2.165460 31 H 8.324190 7.834729 5.825838 4.898089 2.712575 32 C 7.493023 6.647292 4.666389 4.377380 3.475646 33 O 7.139206 6.570715 4.947261 5.121677 4.618040 34 O 8.215468 6.995766 4.865813 4.494660 3.326483 35 C 8.544967 7.249852 5.382421 5.494118 4.657642 36 H 9.100271 8.020754 6.269833 6.405215 5.061284 37 H 9.274643 7.754425 5.814018 5.794740 4.811676 38 H 7.726660 6.413498 4.779502 5.325577 5.398130 39 C 6.892073 6.849581 5.202596 4.195013 4.222794 40 O 6.510561 6.672680 5.282855 4.287228 5.147993 41 O 8.136375 8.126906 6.395453 5.270656 3.981793 42 C 8.936593 9.145676 7.541583 6.301028 4.965410 43 H 9.896025 10.074360 8.389278 7.115482 5.053920 44 H 8.587122 9.091616 7.744576 6.734058 5.938628 45 H 9.137437 9.230684 7.574158 6.099235 4.961876 46 H 5.969643 5.883312 4.391611 4.243173 4.677089 21 22 23 24 25 21 C 0.000000 22 C 1.394016 0.000000 23 C 2.420556 1.395117 0.000000 24 C 2.781900 2.408130 1.397474 0.000000 25 C 2.407900 2.781570 2.420158 1.391313 0.000000 26 H 3.396935 3.866668 3.396675 2.141031 1.085724 27 H 3.868786 3.396571 2.158328 1.087015 2.146124 28 H 3.406664 2.159467 1.086560 2.161002 3.405527 29 H 2.148004 1.086977 2.156653 3.397274 3.868502 30 H 1.084914 2.138040 3.393018 3.866552 3.400104 31 H 2.753439 4.030309 4.986123 4.961516 3.996412 32 C 3.521290 4.852467 5.888344 5.868424 4.828076 33 O 4.517603 5.794101 6.929018 7.003375 5.992246 34 O 3.313165 4.510082 5.482571 5.498839 4.570284 35 C 4.427071 5.442102 6.483576 6.653605 5.853760 36 H 4.546402 5.459117 6.644774 7.015383 6.332079 37 H 4.580216 5.416902 6.336714 6.516425 5.840270 38 H 5.340183 6.441720 7.450202 7.505238 6.585541 39 C 4.926257 6.136541 6.701883 6.204379 5.013318 40 O 5.997879 7.168710 7.595617 6.946395 5.733209 41 O 4.407435 5.462946 6.073443 5.767063 4.781599 42 C 5.385119 6.227259 6.660356 6.316826 5.490600 43 H 5.225627 5.882972 6.340776 6.186486 5.566819 44 H 6.349212 7.244805 7.734807 7.395364 6.522706 45 H 5.596283 6.374285 6.586208 6.045959 5.221468 46 H 5.077194 6.428916 7.306293 7.041243 5.835765 26 27 28 29 30 26 H 0.000000 27 H 2.454439 0.000000 28 H 4.292358 2.492405 0.000000 29 H 4.953581 4.301094 2.491674 0.000000 30 H 4.307802 4.953497 4.288457 2.448560 0.000000 31 H 4.481788 5.949575 5.985920 4.524524 2.292244 32 C 5.255608 6.871940 6.899322 5.266636 2.847850 33 O 6.422022 8.025004 7.906281 6.060702 3.682209 34 O 5.057100 6.479579 6.450559 4.923606 2.779123 35 C 6.376430 7.627069 7.355952 5.647880 3.768213 36 H 6.976291 8.039668 7.452075 5.465676 3.704964 37 H 6.371162 7.426759 7.137795 5.621006 4.096916 38 H 6.980795 8.452563 8.359987 6.696354 4.683559 39 C 4.938584 6.934406 7.717067 6.830509 4.814618 40 O 5.454695 7.552710 8.596762 7.920047 5.975927 41 O 4.920284 6.534690 7.014446 6.057314 4.294429 42 C 5.543117 6.939414 7.494153 6.803005 5.402641 43 H 5.786066 6.823571 7.076252 6.337543 5.236899 44 H 6.526327 8.016730 8.572594 7.776939 6.260389 45 H 5.096362 6.525650 7.403761 7.071069 5.808406 46 H 5.958751 7.934355 8.349968 6.945927 4.574610 31 32 33 34 35 31 H 0.000000 32 C 2.105768 0.000000 33 O 2.726290 1.213296 0.000000 34 O 3.025637 1.344072 2.253760 0.000000 35 C 4.250658 2.352336 2.647135 1.437658 0.000000 36 H 4.332579 2.651324 2.634169 2.089477 1.093291 37 H 4.973757 3.232201 3.706751 2.023296 1.090246 38 H 4.738494 2.654337 2.649161 2.087114 1.093090 39 C 2.648906 3.852853 4.222532 4.910977 6.162570 40 O 3.854943 4.912058 5.236616 5.931062 7.166928 41 O 2.279513 4.084244 4.464042 5.126673 6.393047 42 C 3.622889 5.515701 5.861226 6.530443 7.810535 43 H 3.781397 5.823168 6.162584 6.784318 8.029365 44 H 4.301388 6.030862 6.194186 7.160364 8.371310 45 H 4.173290 6.010917 6.508595 6.905539 8.261374 46 H 2.473076 2.542162 2.429150 3.810476 4.741863 36 37 38 39 40 36 H 0.000000 37 H 1.796261 0.000000 38 H 1.779425 1.796373 0.000000 39 C 6.477063 6.920664 6.288653 0.000000 40 O 7.555209 7.905360 7.191289 1.212186 0.000000 41 O 6.532878 7.137918 6.707281 1.349170 2.253150 42 C 7.917560 8.532388 8.144281 2.356970 2.644858 43 H 8.019269 8.726318 8.474772 3.237386 3.704804 44 H 8.451354 9.172319 8.595858 2.657305 2.640569 45 H 8.483157 8.896945 8.602907 2.653933 2.635813 46 H 4.975160 5.675150 4.654434 2.113387 2.931671 41 42 43 44 45 41 O 0.000000 42 C 1.437612 0.000000 43 H 2.023459 1.090291 0.000000 44 H 2.087639 1.093162 1.796868 0.000000 45 H 2.087474 1.092926 1.796226 1.779444 0.000000 46 H 2.799846 4.082247 4.711771 4.207564 4.661474 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.757508 0.569313 0.584452 2 6 0 -0.601302 -0.158247 0.710895 3 6 0 -1.371155 -0.133065 -0.601970 4 6 0 -0.628609 -0.198791 -1.736869 5 1 0 -1.117259 -0.259437 -2.705173 6 6 0 0.817606 -0.271796 -1.713639 7 6 0 1.546459 0.045899 -0.613545 8 6 0 3.010166 -0.110083 -0.543419 9 6 0 3.656650 -1.121445 -1.283234 10 6 0 5.038652 -1.283186 -1.229486 11 6 0 5.813950 -0.446747 -0.423512 12 6 0 5.189053 0.550235 0.327991 13 6 0 3.806624 0.715589 0.273319 14 1 0 3.342613 1.517761 0.835804 15 1 0 5.781188 1.209182 0.957694 16 1 0 6.891824 -0.576352 -0.375146 17 1 0 5.509411 -2.075186 -1.806423 18 1 0 3.061674 -1.805613 -1.880678 19 1 0 1.322451 -0.573078 -2.627250 20 6 0 -2.843684 -0.065680 -0.602371 21 6 0 -3.601644 -0.470766 0.513853 22 6 0 -4.994622 -0.418274 0.502075 23 6 0 -5.674362 0.050800 -0.622324 24 6 0 -4.940913 0.472688 -1.734528 25 6 0 -3.550662 0.419623 -1.722794 26 1 0 -3.000875 0.787213 -2.583844 27 1 0 -5.454127 0.858248 -2.611772 28 1 0 -6.759906 0.097170 -0.629908 29 1 0 -5.548953 -0.747937 1.377037 30 1 0 -3.102708 -0.852191 1.398510 31 1 0 -1.166473 0.371754 1.484176 32 6 0 -0.345666 -1.558501 1.298025 33 8 0 0.362690 -1.745912 2.265081 34 8 0 -1.017328 -2.538201 0.669066 35 6 0 -0.836967 -3.857331 1.211490 36 1 0 -1.164866 -3.891906 2.253878 37 1 0 -1.449811 -4.513261 0.592771 38 1 0 0.215182 -4.149259 1.160447 39 6 0 0.603347 2.095522 0.528633 40 8 0 1.363973 2.847031 -0.042399 41 8 0 -0.452968 2.524055 1.250310 42 6 0 -0.629053 3.949914 1.301762 43 1 0 -1.517226 4.112359 1.912905 44 1 0 0.244902 4.426030 1.753999 45 1 0 -0.772677 4.352915 0.296053 46 1 0 1.306431 0.361795 1.511623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3424771 0.1353349 0.1176915 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2280.8390796328 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.46D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999912 -0.012650 0.000309 -0.003953 Ang= -1.52 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999833 0.017520 -0.002253 0.004774 Ang= 2.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27692564 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001073836 0.000097931 -0.000096222 2 6 -0.000020769 -0.000471247 0.000638977 3 6 0.000374786 0.000863939 -0.001271686 4 6 0.000193802 -0.000365241 0.001209716 5 1 0.000050107 0.000004885 -0.000198912 6 6 -0.000920264 0.000914757 -0.001340279 7 6 0.000330084 -0.000578823 0.001529411 8 6 -0.000304675 0.000758670 -0.001216882 9 6 -0.000098075 -0.000744594 -0.000157927 10 6 0.000008292 -0.000136042 0.000236590 11 6 -0.000143397 -0.000233805 0.000075251 12 6 0.000050635 0.000025375 -0.000105593 13 6 0.000598732 0.000156642 0.000681134 14 1 -0.000020633 -0.000172471 -0.000249685 15 1 0.000002977 0.000025549 -0.000014371 16 1 -0.000004419 -0.000029697 0.000032733 17 1 -0.000032017 -0.000037364 0.000006282 18 1 0.000182704 0.000107082 0.000057569 19 1 0.000144769 0.000140859 0.000207844 20 6 0.000209035 -0.000801627 0.001423926 21 6 0.000069109 -0.000052379 -0.000316196 22 6 0.000160660 0.000041530 -0.000149282 23 6 0.000100569 0.000047224 -0.000203033 24 6 -0.000141682 -0.000049711 0.000238868 25 6 -0.000501956 0.000168221 -0.000463174 26 1 -0.000019021 -0.000007717 -0.000028137 27 1 -0.000028607 0.000018547 0.000045204 28 1 -0.000018575 0.000008947 -0.000017645 29 1 0.000026861 -0.000070439 0.000000769 30 1 0.000136222 0.000251688 -0.000032559 31 1 0.000331143 0.000897660 0.000590342 32 6 -0.001503939 -0.000315539 0.000116070 33 8 0.000713354 0.000248121 -0.000268860 34 8 0.000884922 -0.000986341 -0.000178563 35 6 -0.000452122 0.000560987 0.000047947 36 1 0.000088280 -0.000022355 -0.000046959 37 1 0.000050150 -0.000158575 -0.000113298 38 1 0.000035924 -0.000074106 0.000051235 39 6 0.001651591 0.000642646 -0.001812806 40 8 -0.000399236 0.000006129 0.000928457 41 8 -0.000789555 -0.000704986 0.000292446 42 6 0.000046588 -0.000315485 -0.000337195 43 1 0.000042911 0.000065327 -0.000050438 44 1 -0.000032229 -0.000075782 0.000065272 45 1 -0.000059726 0.000066509 0.000086494 46 1 0.000080528 0.000285101 0.000107164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812806 RMS 0.000507049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384539 RMS 0.000292908 Search for a local minimum. Step number 20 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 DE= -5.56D-04 DEPred=-4.70D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 1.8121D+00 1.2883D+00 Trust test= 1.18D+00 RLast= 4.29D-01 DXMaxT set to 1.29D+00 ITU= 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00181 0.00633 0.01010 0.01296 Eigenvalues --- 0.01525 0.01526 0.01811 0.01936 0.02208 Eigenvalues --- 0.02251 0.02480 0.02622 0.02678 0.02698 Eigenvalues --- 0.02750 0.02764 0.02766 0.02783 0.02790 Eigenvalues --- 0.02802 0.02828 0.02830 0.02832 0.02848 Eigenvalues --- 0.02869 0.02872 0.02874 0.02875 0.02888 Eigenvalues --- 0.02890 0.02901 0.02903 0.04236 0.04876 Eigenvalues --- 0.05244 0.05651 0.05854 0.06104 0.06492 Eigenvalues --- 0.06700 0.10322 0.10406 0.10752 0.10758 Eigenvalues --- 0.12512 0.15291 0.15551 0.15880 0.15947 Eigenvalues --- 0.15975 0.15993 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16015 0.16024 Eigenvalues --- 0.16032 0.16074 0.16137 0.16440 0.16444 Eigenvalues --- 0.17726 0.21596 0.21981 0.22001 0.22028 Eigenvalues --- 0.22060 0.22716 0.22986 0.23546 0.23771 Eigenvalues --- 0.24622 0.24903 0.24978 0.25033 0.25398 Eigenvalues --- 0.25691 0.26425 0.27025 0.27571 0.28945 Eigenvalues --- 0.29238 0.29994 0.31887 0.31938 0.31958 Eigenvalues --- 0.32008 0.32028 0.32057 0.32093 0.32267 Eigenvalues --- 0.32783 0.33187 0.33192 0.33198 0.33253 Eigenvalues --- 0.33272 0.33378 0.33672 0.33677 0.33703 Eigenvalues --- 0.33720 0.34277 0.35647 0.36512 0.37749 Eigenvalues --- 0.43676 0.45164 0.48150 0.50032 0.50132 Eigenvalues --- 0.50199 0.51492 0.52244 0.52815 0.53170 Eigenvalues --- 0.53523 0.54629 0.55016 0.55582 0.55641 Eigenvalues --- 0.56370 0.56575 0.57215 0.57411 0.57801 Eigenvalues --- 0.99214 0.99740 RFO step: Lambda=-4.72529823D-04 EMin= 3.21717635D-04 Quartic linear search produced a step of 0.22858. Iteration 1 RMS(Cart)= 0.09767634 RMS(Int)= 0.00632339 Iteration 2 RMS(Cart)= 0.00922064 RMS(Int)= 0.00007402 Iteration 3 RMS(Cart)= 0.00012557 RMS(Int)= 0.00003534 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92248 0.00058 -0.00268 0.00062 -0.00208 2.92040 R2 2.88553 -0.00026 0.00134 -0.00297 -0.00162 2.88391 R3 2.90071 0.00061 -0.00273 -0.00025 -0.00298 2.89773 R4 2.07356 -0.00004 -0.00045 -0.00023 -0.00068 2.07288 R5 2.87643 0.00017 0.00221 0.00079 0.00296 2.87939 R6 2.06861 -0.00067 0.00098 0.00085 0.00183 2.07044 R7 2.90968 -0.00063 0.00113 -0.00039 0.00075 2.91042 R8 2.56592 -0.00022 0.00002 0.00000 0.00001 2.56593 R9 2.78559 0.00064 -0.00113 -0.00100 -0.00213 2.78346 R10 2.05283 -0.00003 0.00012 -0.00012 0.00000 2.05283 R11 2.73678 0.00069 -0.00022 -0.00046 -0.00065 2.73613 R12 2.56499 -0.00072 0.00007 -0.00106 -0.00096 2.56403 R13 2.05305 0.00011 -0.00001 0.00045 0.00044 2.05349 R14 2.78482 0.00040 -0.00093 -0.00243 -0.00336 2.78146 R15 2.66453 -0.00072 0.00001 -0.00020 -0.00019 2.66434 R16 2.66119 -0.00051 0.00009 0.00063 0.00071 2.66190 R17 2.63139 -0.00024 -0.00003 0.00017 0.00014 2.63153 R18 2.05192 0.00019 -0.00015 0.00039 0.00024 2.05216 R19 2.63907 0.00003 -0.00015 0.00029 0.00013 2.63920 R20 2.05428 -0.00005 -0.00010 0.00059 0.00048 2.05476 R21 2.63833 -0.00033 0.00012 -0.00002 0.00010 2.63843 R22 2.05359 -0.00004 -0.00010 0.00046 0.00037 2.05396 R23 2.63306 -0.00012 -0.00030 -0.00027 -0.00057 2.63250 R24 2.05395 -0.00000 -0.00010 0.00068 0.00058 2.05453 R25 2.04857 0.00013 0.00016 0.00153 0.00169 2.05026 R26 2.66214 -0.00057 0.00005 0.00050 0.00055 2.66269 R27 2.66624 -0.00061 -0.00018 0.00082 0.00064 2.66689 R28 2.63431 -0.00015 -0.00028 0.00003 -0.00025 2.63406 R29 2.05019 -0.00002 -0.00019 0.00042 0.00022 2.05041 R30 2.63639 -0.00011 0.00015 0.00024 0.00039 2.63678 R31 2.05409 -0.00002 -0.00009 0.00065 0.00057 2.05466 R32 2.64084 -0.00027 -0.00004 -0.00025 -0.00030 2.64055 R33 2.05330 -0.00002 -0.00011 0.00062 0.00051 2.05381 R34 2.62920 0.00009 -0.00006 0.00053 0.00047 2.62967 R35 2.05416 -0.00002 -0.00011 0.00068 0.00057 2.05473 R36 2.05172 0.00000 0.00002 -0.00014 -0.00012 2.05160 R37 2.29280 -0.00044 0.00016 -0.00075 -0.00059 2.29220 R38 2.53993 -0.00027 -0.00036 0.00189 0.00153 2.54146 R39 2.71678 0.00037 -0.00020 0.00086 0.00066 2.71744 R40 2.06602 -0.00009 -0.00010 0.00082 0.00072 2.06674 R41 2.06027 -0.00012 -0.00017 0.00122 0.00106 2.06132 R42 2.06564 -0.00009 -0.00016 0.00077 0.00061 2.06625 R43 2.29070 -0.00097 -0.00013 -0.00048 -0.00061 2.29009 R44 2.54956 0.00100 -0.00013 0.00248 0.00235 2.55191 R45 2.71669 0.00031 -0.00002 0.00022 0.00020 2.71689 R46 2.06035 -0.00009 -0.00016 0.00110 0.00094 2.06129 R47 2.06578 -0.00003 -0.00015 0.00091 0.00077 2.06654 R48 2.06533 -0.00008 -0.00010 0.00096 0.00086 2.06619 A1 1.93569 -0.00030 -0.00183 0.00495 0.00300 1.93869 A2 1.96329 0.00095 -0.00151 -0.00473 -0.00619 1.95710 A3 1.85614 0.00011 0.00068 -0.00419 -0.00349 1.85265 A4 1.94355 -0.00072 0.00235 -0.00471 -0.00233 1.94122 A5 1.91732 0.00007 -0.00194 0.00367 0.00175 1.91908 A6 1.84316 -0.00006 0.00234 0.00526 0.00757 1.85073 A7 1.94559 -0.00021 -0.00125 -0.00027 -0.00163 1.94396 A8 1.85835 0.00039 0.00333 0.00452 0.00788 1.86624 A9 1.88929 0.00009 0.00140 0.00246 0.00387 1.89316 A10 1.91787 0.00003 -0.00092 0.00107 0.00017 1.91804 A11 2.01297 -0.00011 -0.00205 -0.00602 -0.00803 2.00494 A12 1.83036 -0.00014 0.00005 -0.00096 -0.00100 1.82936 A13 2.03031 0.00037 -0.00212 -0.00049 -0.00277 2.02754 A14 2.10161 -0.00052 0.00266 -0.00178 0.00094 2.10254 A15 2.15110 0.00015 -0.00046 0.00234 0.00193 2.15303 A16 2.09640 0.00033 -0.00086 -0.00135 -0.00223 2.09417 A17 2.13546 -0.00029 0.00036 0.00159 0.00183 2.13729 A18 2.04956 -0.00004 0.00061 0.00068 0.00127 2.05083 A19 2.13817 -0.00024 -0.00054 -0.00089 -0.00151 2.13666 A20 2.05389 -0.00011 0.00118 0.00066 0.00181 2.05570 A21 2.09087 0.00035 -0.00063 -0.00013 -0.00078 2.09009 A22 2.02490 0.00070 -0.00019 0.00546 0.00513 2.03003 A23 2.10847 -0.00050 -0.00112 -0.00705 -0.00820 2.10027 A24 2.14974 -0.00019 0.00130 0.00187 0.00313 2.15287 A25 2.10175 0.00026 0.00003 0.00398 0.00400 2.10574 A26 2.12620 -0.00054 -0.00032 -0.00373 -0.00406 2.12214 A27 2.05504 0.00028 0.00028 -0.00010 0.00018 2.05522 A28 2.11544 -0.00016 -0.00015 -0.00075 -0.00090 2.11454 A29 2.08221 0.00016 -0.00037 -0.00036 -0.00073 2.08147 A30 2.08504 0.00000 0.00052 0.00112 0.00164 2.08668 A31 2.09866 0.00003 -0.00008 0.00042 0.00034 2.09900 A32 2.08740 -0.00001 -0.00002 -0.00005 -0.00006 2.08734 A33 2.09699 -0.00002 0.00009 -0.00038 -0.00028 2.09671 A34 2.08273 -0.00001 0.00012 0.00071 0.00083 2.08356 A35 2.10006 0.00002 0.00005 0.00002 0.00007 2.10013 A36 2.10036 -0.00001 -0.00017 -0.00073 -0.00090 2.09946 A37 2.10331 -0.00017 0.00008 -0.00149 -0.00140 2.10191 A38 2.09547 0.00006 -0.00016 0.00031 0.00015 2.09563 A39 2.08438 0.00012 0.00008 0.00118 0.00126 2.08564 A40 2.11100 0.00003 -0.00027 0.00122 0.00095 2.11195 A41 2.08599 0.00022 -0.00111 0.00184 0.00071 2.08670 A42 2.08533 -0.00025 0.00144 -0.00271 -0.00129 2.08404 A43 2.12247 -0.00031 0.00112 -0.00089 0.00022 2.12269 A44 2.11355 -0.00003 -0.00106 0.00054 -0.00053 2.11302 A45 2.04713 0.00034 -0.00007 0.00033 0.00025 2.04738 A46 2.11778 -0.00014 -0.00002 -0.00042 -0.00044 2.11734 A47 2.09412 -0.00008 -0.00069 -0.00110 -0.00180 2.09232 A48 2.07108 0.00022 0.00068 0.00147 0.00214 2.07322 A49 2.10173 -0.00000 0.00012 0.00007 0.00020 2.10192 A50 2.08446 0.00005 -0.00012 0.00012 -0.00001 2.08446 A51 2.09699 -0.00005 -0.00000 -0.00019 -0.00019 2.09680 A52 2.07970 0.00001 -0.00016 0.00053 0.00037 2.08007 A53 2.10220 -0.00002 0.00008 -0.00029 -0.00021 2.10200 A54 2.10123 0.00001 0.00007 -0.00025 -0.00018 2.10106 A55 2.10158 -0.00009 -0.00000 -0.00026 -0.00027 2.10132 A56 2.09621 -0.00000 0.00012 -0.00008 0.00003 2.09624 A57 2.08530 0.00009 -0.00012 0.00033 0.00020 2.08550 A58 2.11825 -0.00011 0.00011 -0.00028 -0.00017 2.11807 A59 2.08576 0.00003 -0.00014 -0.00027 -0.00040 2.08535 A60 2.07875 0.00008 0.00000 0.00049 0.00049 2.07924 A61 2.14282 0.00075 0.00174 0.00277 0.00433 2.14715 A62 1.98392 -0.00138 -0.00133 -0.00217 -0.00368 1.98024 A63 2.15573 0.00065 -0.00056 -0.00097 -0.00170 2.15402 A64 2.01480 -0.00023 0.00036 0.00269 0.00306 2.01786 A65 1.92956 -0.00001 -0.00003 -0.00107 -0.00109 1.92847 A66 1.84149 -0.00024 -0.00014 0.00372 0.00358 1.84507 A67 1.92643 -0.00001 0.00037 -0.00091 -0.00054 1.92589 A68 1.93207 0.00011 0.00015 -0.00035 -0.00020 1.93187 A69 1.90156 0.00006 -0.00030 -0.00074 -0.00105 1.90051 A70 1.93252 0.00008 -0.00004 -0.00057 -0.00061 1.93191 A71 2.17794 -0.00003 0.00083 0.00764 0.00846 2.18640 A72 1.95518 0.00065 -0.00157 -0.00858 -0.01017 1.94501 A73 2.14879 -0.00063 0.00086 0.00125 0.00210 2.15088 A74 2.01537 -0.00019 -0.00024 0.00130 0.00106 2.01643 A75 1.84171 -0.00007 -0.00014 0.00282 0.00268 1.84439 A76 1.92715 0.00016 -0.00010 -0.00071 -0.00081 1.92634 A77 1.92718 -0.00011 0.00028 -0.00096 -0.00069 1.92649 A78 1.93316 -0.00004 0.00030 -0.00029 0.00001 1.93317 A79 1.93244 -0.00001 0.00003 -0.00033 -0.00030 1.93214 A80 1.90196 0.00007 -0.00034 -0.00048 -0.00082 1.90114 D1 -0.90005 0.00026 -0.00717 0.01105 0.00388 -0.89617 D2 -2.99159 0.00010 -0.00743 0.00709 -0.00033 -2.99191 D3 1.33172 0.00004 -0.00966 0.00492 -0.00478 1.32695 D4 1.28957 -0.00021 -0.00665 0.00506 -0.00159 1.28798 D5 -0.80197 -0.00037 -0.00692 0.00110 -0.00580 -0.80777 D6 -2.76185 -0.00043 -0.00915 -0.00107 -0.01024 -2.77209 D7 -2.98403 0.00027 -0.00422 0.00642 0.00222 -2.98180 D8 1.20762 0.00011 -0.00448 0.00246 -0.00198 1.20564 D9 -0.75226 0.00005 -0.00672 0.00029 -0.00643 -0.75869 D10 0.64231 -0.00012 0.00203 -0.02507 -0.02306 0.61925 D11 -2.48648 -0.00032 0.00681 -0.04924 -0.04241 -2.52889 D12 -1.55833 -0.00059 0.00363 -0.01906 -0.01546 -1.57378 D13 1.59607 -0.00080 0.00840 -0.04323 -0.03480 1.56126 D14 2.68920 -0.00012 0.00054 -0.02497 -0.02445 2.66474 D15 -0.43959 -0.00033 0.00531 -0.04914 -0.04380 -0.48339 D16 -2.63435 0.00038 0.01347 0.20066 0.21415 -2.42019 D17 0.56013 0.00069 0.01130 0.19415 0.20547 0.76560 D18 -0.44902 0.00015 0.01172 0.19991 0.21158 -0.23743 D19 2.74546 0.00046 0.00955 0.19340 0.20290 2.94835 D20 1.63141 -0.00019 0.01203 0.20496 0.21701 1.84842 D21 -1.45730 0.00012 0.00986 0.19845 0.20833 -1.24898 D22 0.59990 0.00003 0.00866 0.01248 0.02112 0.62102 D23 -2.56062 0.00004 0.01195 0.01641 0.02836 -2.53226 D24 2.65590 0.00040 0.01144 0.01859 0.02999 2.68589 D25 -0.50462 0.00041 0.01473 0.02252 0.03724 -0.46738 D26 -1.56353 0.00017 0.00944 0.01412 0.02354 -1.54000 D27 1.55913 0.00018 0.01272 0.01806 0.03078 1.58991 D28 0.82021 -0.00014 -0.02436 0.03360 0.00930 0.82952 D29 -2.36102 0.00030 -0.03676 0.02362 -0.01311 -2.37413 D30 3.01292 -0.00042 -0.02641 0.03077 0.00433 3.01725 D31 -0.16831 0.00001 -0.03880 0.02079 -0.01809 -0.18640 D32 -1.15833 -0.00056 -0.02876 0.02785 -0.00089 -1.15922 D33 1.94362 -0.00012 -0.04116 0.01787 -0.02330 1.92032 D34 3.06261 -0.00003 -0.00277 -0.00591 -0.00866 3.05395 D35 -0.01343 -0.00003 -0.00455 -0.02290 -0.02744 -0.04086 D36 -0.05947 -0.00003 -0.00622 -0.00992 -0.01612 -0.07559 D37 -3.13550 -0.00003 -0.00800 -0.02691 -0.03490 3.11279 D38 -0.38254 -0.00020 -0.00649 -0.03003 -0.03654 -0.41908 D39 2.75007 -0.00025 -0.00890 -0.03344 -0.04237 2.70770 D40 2.73877 -0.00018 -0.00300 -0.02584 -0.02881 2.70996 D41 -0.41181 -0.00024 -0.00540 -0.02926 -0.03464 -0.44644 D42 -0.28986 -0.00017 -0.00071 0.00718 0.00655 -0.28331 D43 2.87582 -0.00003 -0.00081 0.02453 0.02380 2.89962 D44 2.91563 -0.00018 -0.00239 -0.00930 -0.01166 2.90397 D45 -0.20188 -0.00004 -0.00249 0.00805 0.00559 -0.19629 D46 -0.06181 0.00015 0.00207 0.01831 0.02038 -0.04144 D47 3.06664 0.00036 -0.00282 0.04303 0.04028 3.10692 D48 3.05520 -0.00000 0.00220 0.00061 0.00284 3.05803 D49 -0.09953 0.00021 -0.00269 0.02534 0.02274 -0.07679 D50 2.60114 0.00018 -0.00787 0.00497 -0.00295 2.59820 D51 -0.51864 -0.00004 -0.00759 -0.00356 -0.01119 -0.52983 D52 -0.52671 -0.00005 -0.00276 -0.02100 -0.02372 -0.55042 D53 2.63670 -0.00027 -0.00248 -0.02953 -0.03196 2.60474 D54 3.14118 -0.00005 -0.00055 -0.00695 -0.00751 3.13367 D55 -0.03453 -0.00007 -0.00038 -0.00672 -0.00712 -0.04164 D56 -0.02135 0.00015 -0.00082 0.00119 0.00037 -0.02098 D57 3.08613 0.00013 -0.00066 0.00142 0.00077 3.08689 D58 3.13915 0.00009 0.00055 0.00813 0.00865 -3.13538 D59 -0.04722 0.00003 0.00191 0.01740 0.01930 -0.02792 D60 0.01881 -0.00012 0.00082 -0.00023 0.00059 0.01940 D61 3.11562 -0.00018 0.00219 0.00904 0.01123 3.12686 D62 0.01138 -0.00007 0.00015 -0.00139 -0.00124 0.01014 D63 3.13573 -0.00005 -0.00022 -0.00137 -0.00159 3.13414 D64 -3.09604 -0.00006 0.00001 -0.00159 -0.00159 -3.09763 D65 0.02831 -0.00004 -0.00036 -0.00157 -0.00194 0.02637 D66 0.00174 -0.00004 0.00053 0.00063 0.00117 0.00290 D67 3.13400 0.00002 0.00031 0.00079 0.00110 3.13510 D68 -3.12252 -0.00006 0.00091 0.00061 0.00151 -3.12101 D69 0.00974 -0.00000 0.00068 0.00076 0.00144 0.01119 D70 -0.00421 0.00006 -0.00053 0.00030 -0.00023 -0.00444 D71 -3.13938 0.00007 -0.00039 -0.00075 -0.00114 -3.14053 D72 -3.13647 0.00001 -0.00031 0.00014 -0.00017 -3.13664 D73 0.01154 0.00001 -0.00016 -0.00091 -0.00108 0.01046 D74 -0.00637 0.00002 -0.00016 -0.00049 -0.00065 -0.00702 D75 -3.10320 0.00007 -0.00145 -0.00987 -0.01133 -3.11453 D76 3.12884 0.00002 -0.00030 0.00055 0.00025 3.12909 D77 0.03201 0.00006 -0.00159 -0.00883 -0.01043 0.02158 D78 -3.12930 -0.00007 -0.00169 -0.00166 -0.00335 -3.13265 D79 -0.01006 -0.00015 -0.00350 -0.00439 -0.00789 -0.01795 D80 0.02095 -0.00001 0.00063 0.00163 0.00226 0.02322 D81 3.14019 -0.00010 -0.00118 -0.00110 -0.00227 3.13792 D82 3.12978 0.00005 0.00122 0.00082 0.00204 3.13182 D83 -0.04367 0.00004 0.00020 -0.00132 -0.00112 -0.04479 D84 -0.02042 -0.00000 -0.00109 -0.00246 -0.00355 -0.02397 D85 3.08931 -0.00002 -0.00211 -0.00460 -0.00670 3.08261 D86 -0.00879 0.00001 0.00009 -0.00015 -0.00006 -0.00885 D87 3.13099 0.00001 -0.00031 -0.00010 -0.00041 3.13058 D88 -3.12832 0.00010 0.00190 0.00258 0.00448 -3.12384 D89 0.01147 0.00010 0.00150 0.00263 0.00413 0.01560 D90 -0.00469 0.00001 -0.00039 -0.00058 -0.00097 -0.00566 D91 -3.13555 -0.00000 0.00008 0.00036 0.00044 -3.13510 D92 3.13872 0.00001 0.00001 -0.00063 -0.00061 3.13810 D93 0.00786 -0.00000 0.00048 0.00031 0.00079 0.00866 D94 0.00522 -0.00002 -0.00007 -0.00023 -0.00030 0.00492 D95 -3.12174 -0.00001 0.00071 0.00127 0.00198 -3.11976 D96 3.13608 -0.00001 -0.00053 -0.00118 -0.00171 3.13437 D97 0.00912 -0.00000 0.00024 0.00033 0.00057 0.00969 D98 0.00771 0.00002 0.00083 0.00180 0.00262 0.01033 D99 -3.10215 0.00003 0.00184 0.00394 0.00578 -3.09636 D100 3.13477 0.00001 0.00006 0.00030 0.00036 3.13513 D101 0.02491 0.00002 0.00108 0.00245 0.00352 0.02843 D102 -3.11099 -0.00030 0.01094 0.00877 0.01965 -3.09134 D103 -0.00937 0.00015 -0.00158 -0.00120 -0.00271 -0.01209 D104 1.04543 0.00003 0.00027 0.00066 0.00094 1.04637 D105 3.13502 0.00002 0.00035 0.00187 0.00222 3.13724 D106 -1.05972 -0.00004 0.00043 0.00289 0.00332 -1.05640 D107 3.09177 -0.00017 0.00275 0.02055 0.02329 3.11505 D108 0.00203 0.00012 0.00062 0.01394 0.01457 0.01660 D109 3.13715 -0.00004 -0.00017 0.00091 0.00074 3.13789 D110 -1.05631 -0.00005 0.00006 0.00184 0.00190 -1.05441 D111 1.04826 0.00006 -0.00026 0.00016 -0.00010 1.04816 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.575345 0.001800 NO RMS Displacement 0.101869 0.001200 NO Predicted change in Energy=-3.176021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057761 0.076861 -0.221176 2 6 0 -0.009241 0.204924 1.317462 3 6 0 1.374067 0.087372 1.945421 4 6 0 2.400648 0.624936 1.237706 5 1 0 3.399740 0.648987 1.663511 6 6 0 2.213690 1.231345 -0.063727 7 6 0 1.096318 1.029611 -0.806535 8 6 0 0.866375 1.668809 -2.112293 9 6 0 1.386231 2.950322 -2.386724 10 6 0 1.183008 3.560907 -3.621661 11 6 0 0.443874 2.913207 -4.613968 12 6 0 -0.091732 1.650175 -4.354643 13 6 0 0.112156 1.037153 -3.120446 14 1 0 -0.290112 0.044819 -2.945595 15 1 0 -0.668106 1.135381 -5.119370 16 1 0 0.279506 3.391374 -5.576106 17 1 0 1.589465 4.552858 -3.803648 18 1 0 1.927561 3.481178 -1.609259 19 1 0 3.023705 1.836689 -0.461553 20 6 0 1.546999 -0.565393 3.254450 21 6 0 0.490397 -0.650803 4.182714 22 6 0 0.664100 -1.260706 5.423987 23 6 0 1.896429 -1.814180 5.773217 24 6 0 2.952764 -1.755628 4.860406 25 6 0 2.779280 -1.147551 3.620813 26 1 0 3.600649 -1.150947 2.910884 27 1 0 3.913513 -2.200039 5.108827 28 1 0 2.030231 -2.295067 6.738643 29 1 0 -0.169394 -1.300448 6.121039 30 1 0 -0.474235 -0.214380 3.945405 31 1 0 -0.652218 -0.605912 1.677359 32 6 0 -0.771654 1.496693 1.666828 33 8 0 -1.826643 1.801495 1.151641 34 8 0 -0.193291 2.210800 2.648792 35 6 0 -0.901409 3.393974 3.056876 36 1 0 -1.898322 3.135695 3.425082 37 1 0 -0.300493 3.838715 3.851206 38 1 0 -1.002773 4.085399 2.215920 39 6 0 0.313459 -1.366880 -0.670162 40 8 0 1.058673 -1.699546 -1.566044 41 8 0 -0.443816 -2.241799 0.026017 42 6 0 -0.298365 -3.622224 -0.348542 43 1 0 -0.969114 -4.177993 0.307993 44 1 0 -0.576627 -3.763635 -1.396618 45 1 0 0.736153 -3.947571 -0.209256 46 1 0 -0.940851 0.337457 -0.592786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545412 0.000000 3 C 2.535136 1.523710 0.000000 4 C 2.813866 2.447516 1.357831 0.000000 5 H 3.879201 3.455155 2.120905 1.086312 0.000000 6 C 2.450643 2.811165 2.459740 1.447900 2.174675 7 C 1.526099 2.532535 2.922024 2.458446 3.398788 8 C 2.600861 3.830520 4.384489 3.829642 4.659901 9 C 3.835519 4.817214 5.192698 4.424133 5.074916 10 C 4.996804 6.089254 6.564629 5.806550 6.428548 11 C 5.243144 6.536205 7.202513 6.580823 7.298670 12 C 4.425292 5.853916 6.654451 6.207852 7.029291 13 C 3.054650 4.516899 5.306366 4.939697 5.817657 14 H 2.746725 4.275299 5.166560 5.007667 5.934972 15 H 5.063561 6.537022 7.428328 7.077444 7.924104 16 H 6.301622 7.599876 8.287814 7.653787 8.346772 17 H 5.934203 6.905517 7.282771 6.442192 6.957524 18 H 4.124597 4.801119 4.945708 4.060436 4.571613 19 H 3.457109 3.876379 3.402197 2.178079 2.463319 20 C 3.835401 2.601383 1.472944 2.492560 2.727353 21 C 4.484520 3.031761 2.516198 3.734922 4.062034 22 C 5.833061 4.411917 3.797603 4.908788 5.027110 23 C 6.549006 5.249963 4.305901 5.174397 5.021635 24 C 6.128747 5.016940 3.792897 4.369882 4.025183 25 C 4.864846 3.861407 2.511294 2.994039 2.728287 26 H 4.885628 4.172371 2.724558 2.719060 2.199105 27 H 6.961324 5.962071 4.657056 5.025418 4.500124 28 H 7.612868 6.308613 5.392730 6.238905 6.024946 29 H 6.494019 5.036482 4.663057 5.844584 6.033952 30 H 4.210492 2.701503 2.739929 4.037454 4.578223 31 H 2.138852 1.095627 2.158316 3.320883 4.241854 32 C 2.503680 1.540129 2.582231 3.317771 4.256659 33 O 2.899994 2.424765 3.716564 4.388813 5.376371 34 O 3.585169 2.414509 2.731353 3.351812 4.039791 35 C 4.761184 3.740530 4.164942 4.677663 5.289263 36 H 5.145670 4.074323 4.710647 5.437799 6.111980 37 H 5.555555 4.439496 4.528658 4.945192 5.352766 38 H 4.809630 4.105170 4.659051 4.951261 5.612148 39 C 1.533414 2.554477 3.175061 3.458851 4.362899 40 O 2.442563 3.616912 3.952586 3.881381 4.628847 41 O 2.385135 2.800560 3.523328 4.216317 5.080448 42 C 3.718370 4.184044 4.671230 5.276288 5.997298 43 H 4.408886 4.598950 5.134686 5.940352 6.650117 44 H 4.066143 4.841241 5.459366 5.921434 6.681850 45 H 4.081226 4.486612 4.618477 5.076618 5.632965 46 H 1.096919 2.129439 3.444399 3.820858 4.901904 6 7 8 9 10 6 C 0.000000 7 C 1.356827 0.000000 8 C 2.490634 1.471887 0.000000 9 C 3.005975 2.504032 1.409907 0.000000 10 C 4.375849 3.786807 2.441000 1.392545 0.000000 11 C 5.163874 4.297693 2.825847 2.418683 1.396606 12 C 4.889002 3.792839 2.438533 2.783425 2.411041 13 C 3.714524 2.514522 1.408619 2.412846 2.786983 14 H 3.997753 2.732688 2.160832 3.400648 3.871695 15 H 5.820093 4.661000 3.417848 3.870615 3.398960 16 H 6.228411 5.384599 3.912754 3.404632 2.159840 17 H 5.040745 4.651790 3.420713 2.148744 1.087333 18 H 2.744501 2.710260 2.159593 1.085956 2.147202 19 H 1.086661 2.117831 2.721618 2.761844 4.043189 20 C 3.831846 4.386200 5.852935 6.648981 8.027437 21 C 4.954239 5.299391 6.719306 7.545074 8.895307 22 C 6.223067 6.652201 8.088171 8.902890 10.263575 23 C 6.591343 7.212521 8.681791 9.462844 10.847316 24 C 5.806490 6.581654 8.043527 8.781850 10.165778 25 C 4.422090 5.212850 6.667803 7.404300 8.784708 26 H 4.055525 4.984547 6.376487 7.056111 8.409560 27 H 6.435768 7.304706 8.740573 9.439103 10.810438 28 H 7.664299 8.297915 9.767597 10.545196 11.930889 29 H 7.095097 7.417715 8.813460 9.636963 10.971872 30 H 5.038671 5.157042 6.483775 7.319326 8.617409 31 H 3.823653 3.449934 4.673537 5.772248 6.986419 32 C 3.460854 3.134488 4.122441 4.816720 6.004149 33 O 4.257520 3.601938 4.233582 4.915525 5.910832 34 O 3.756415 3.872671 4.907604 5.328997 6.560150 35 C 4.911107 4.950461 5.729011 5.921394 6.998251 36 H 5.719002 5.595537 6.360647 6.678303 7.702725 37 H 5.333498 5.615754 6.452395 6.522733 7.623758 38 H 4.867037 4.783227 5.297835 5.308490 6.255404 39 C 3.275579 2.524805 3.406004 4.768192 5.809522 40 O 3.490149 2.833120 3.417774 4.733083 5.649193 41 O 4.374142 3.710428 4.645624 6.010699 7.044395 42 C 5.472538 4.877958 5.697584 7.084519 8.031509 43 H 6.287237 5.712033 6.588770 7.976341 8.942280 44 H 5.874716 5.110984 5.666206 7.064725 7.854683 45 H 5.387528 5.025813 5.931461 7.262567 8.259626 46 H 3.321154 2.162134 2.710620 3.931995 4.906678 11 12 13 14 15 11 C 0.000000 12 C 1.396199 0.000000 13 C 2.420789 1.393056 0.000000 14 H 3.398507 2.145213 1.084952 0.000000 15 H 2.156988 1.087211 2.148058 2.461199 0.000000 16 H 1.086908 2.159065 3.405969 4.294588 2.489193 17 H 2.158113 3.399350 3.874195 4.958980 4.301965 18 H 3.398852 3.868752 3.398918 4.302608 4.955919 19 H 5.005694 4.989677 4.023194 4.512499 5.984694 20 C 8.673497 8.092742 6.728019 6.495221 8.827241 21 C 9.491362 8.861142 7.505226 7.204573 9.542607 22 C 10.873390 10.230646 8.865221 8.524367 10.893961 23 C 11.504422 10.887060 9.508469 9.179026 11.572605 24 C 10.856165 10.285211 8.919792 8.642425 11.002934 25 C 9.473938 8.926246 7.571728 7.345790 9.668870 26 H 9.116247 8.617879 7.303034 7.132056 9.377342 27 H 11.520261 10.973759 9.625522 9.358609 11.693257 28 H 12.590648 11.963639 10.582266 10.229542 12.635721 29 H 11.548652 10.883571 9.536703 9.166688 11.512114 30 H 9.159017 8.515496 7.199753 6.898331 9.166765 31 H 7.291530 6.464451 5.128632 4.682551 7.016258 32 C 6.552284 6.061680 4.889815 4.859452 6.796599 33 O 6.295506 5.775116 4.753302 4.715313 6.411824 34 O 7.324414 7.026572 5.895325 5.999834 7.856609 35 C 7.802741 7.656828 6.688888 6.900738 8.485674 36 H 8.376258 8.123709 7.161692 7.261224 8.861283 37 H 8.548088 8.495248 7.524823 7.783975 9.376267 38 H 7.079138 7.066300 6.245932 6.593588 7.913348 39 C 5.821491 4.779352 3.438575 2.744957 5.198099 40 O 5.562850 4.507809 3.286576 2.600998 4.862582 41 O 6.992248 5.870401 4.578303 3.752695 6.158787 42 C 7.839428 6.624933 5.437074 4.493546 6.747763 43 H 8.746848 7.515152 6.334121 5.373920 7.601237 44 H 7.481509 6.188245 5.147191 4.121376 6.153666 45 H 8.158258 7.014584 5.806193 4.947721 7.205384 46 H 4.972107 4.073794 2.826210 2.458619 4.604457 16 17 18 19 20 16 H 0.000000 17 H 2.491313 0.000000 18 H 4.296512 2.465390 0.000000 19 H 6.008853 4.539187 2.285411 0.000000 20 C 9.759163 8.718661 6.338394 4.664691 0.000000 21 C 10.564953 9.595208 7.258489 5.845895 1.409034 22 C 11.949553 10.945460 8.576034 7.056996 2.443330 23 C 12.590447 11.504336 9.085304 7.312452 2.832977 24 C 11.939795 10.803768 8.386402 6.421295 2.443753 25 C 10.556231 9.435727 7.035923 5.062721 1.411257 26 H 10.182910 9.036769 6.684871 4.542264 2.162959 27 H 12.595145 11.420816 9.019585 6.936575 3.422159 28 H 13.676757 12.578881 10.151996 8.360695 3.919807 29 H 12.611023 11.655651 9.328381 7.960404 3.421059 30 H 10.209248 9.329160 7.090844 5.988635 2.164721 31 H 8.334216 7.853629 5.844778 4.904453 2.706550 32 C 7.560083 6.696353 4.685797 4.364671 3.485526 33 O 7.226766 6.617754 4.953580 5.111703 4.626600 34 O 8.322634 7.092068 4.923705 4.490353 3.332068 35 C 8.713377 7.390146 5.457426 5.496453 4.659433 36 H 9.264431 8.150309 6.332561 6.404662 5.059387 37 H 9.455724 7.916990 5.908362 5.801577 4.813056 38 H 7.927267 6.570647 4.856330 5.332737 5.404604 39 C 6.834502 6.818374 5.195277 4.201406 4.191251 40 O 6.527263 6.661919 5.253259 4.193591 4.976136 41 O 7.977444 8.060268 6.407029 5.375453 4.146862 42 C 8.766522 9.073788 7.549998 6.391295 5.072587 43 H 9.668350 9.983971 8.410082 7.260249 5.297482 44 H 8.330381 8.924674 7.668344 6.723122 6.030835 45 H 9.103390 9.268499 7.652828 6.225288 4.908550 46 H 5.970691 5.872115 4.375384 4.240593 4.669664 21 22 23 24 25 21 C 0.000000 22 C 1.393885 0.000000 23 C 2.420759 1.395325 0.000000 24 C 2.782653 2.408435 1.397318 0.000000 25 C 2.408626 2.781767 2.420054 1.391562 0.000000 26 H 3.397259 3.866660 3.396645 2.141502 1.085660 27 H 3.869825 3.397111 2.158455 1.087314 2.146719 28 H 3.406973 2.159753 1.086831 2.160981 3.405691 29 H 2.148131 1.087278 2.156972 3.397684 3.869003 30 H 1.085033 2.139349 3.394158 3.867428 3.400225 31 H 2.753976 4.024757 4.973084 4.944646 3.980648 32 C 3.540366 4.876565 5.911258 5.886240 4.839340 33 O 4.535399 5.816685 6.949341 7.017891 6.000684 34 O 3.317999 4.526387 5.507216 5.524622 4.589065 35 C 4.423218 5.451613 6.506249 6.680252 5.872899 36 H 4.540655 5.467172 6.664468 7.036919 6.345428 37 H 4.570687 5.422931 6.362061 6.549721 5.865231 38 H 5.341297 6.453759 7.474274 7.533736 6.607679 39 C 4.908613 6.105152 6.650038 6.140378 4.953872 40 O 5.871202 7.014899 7.387809 6.699999 5.492601 41 O 4.547763 5.597151 6.220121 5.928274 4.950584 42 C 5.475743 6.310721 6.749969 6.417723 5.599257 43 H 5.439182 6.111575 6.608148 6.478692 5.848830 44 H 6.477438 7.370530 7.830894 7.459158 6.578800 45 H 5.497133 6.241624 6.456592 5.951425 5.165647 46 H 5.082374 6.428963 7.294224 7.019868 5.813694 26 27 28 29 30 26 H 0.000000 27 H 2.455490 0.000000 28 H 4.292664 2.492405 0.000000 29 H 4.953855 4.301624 2.491797 0.000000 30 H 4.307212 4.954667 4.289964 2.450685 0.000000 31 H 4.461560 5.929764 5.972049 4.523471 2.308464 32 C 5.260675 6.889410 6.924688 5.294026 2.864985 33 O 6.423966 8.038718 7.929180 6.087976 3.701064 34 O 5.075826 6.509463 6.478716 4.938212 2.764350 35 C 6.398917 7.660741 7.383434 5.653542 3.740612 36 H 6.991307 8.067371 7.477057 5.471448 3.677194 37 H 6.403112 7.470343 7.168881 5.619638 4.057911 38 H 7.006696 8.487963 8.388354 6.704613 4.664608 39 C 4.865813 6.859392 7.661542 6.808669 4.822051 40 O 5.177401 7.276984 8.382505 7.794785 5.910295 41 O 5.086267 6.694999 7.154236 6.173390 4.412817 42 C 5.650963 7.038849 7.577064 6.874792 5.484734 43 H 6.068013 7.127437 7.341304 6.535390 5.402398 44 H 6.544489 8.057729 8.668037 7.921382 6.414429 45 H 5.075600 6.436730 7.258010 6.920976 5.715152 46 H 5.925898 7.906461 8.337108 6.953656 4.595371 31 32 33 34 35 31 H 0.000000 32 C 2.106020 0.000000 33 O 2.729700 1.212982 0.000000 34 O 3.014657 1.344881 2.253182 0.000000 35 C 4.238425 2.355577 2.649900 1.438007 0.000000 36 H 4.313575 2.654649 2.636998 2.089303 1.093672 37 H 4.960245 3.237061 3.710398 2.026672 1.090804 38 H 4.735117 2.656373 2.650975 2.087286 1.093413 39 C 2.649992 3.852148 4.235280 4.906327 6.167045 40 O 3.826597 4.900765 5.288492 5.884136 7.152430 41 O 2.333771 4.095858 4.418989 5.173716 6.415405 42 C 3.650702 5.521687 5.831201 6.558904 7.822248 43 H 3.838665 5.838449 6.099293 6.848205 8.055782 44 H 4.407524 6.090467 6.247146 7.225383 8.436258 45 H 4.080879 5.952577 6.439854 6.852578 8.200457 46 H 2.475241 2.545253 2.443575 3.817864 4.760660 36 37 38 39 40 36 H 0.000000 37 H 1.796907 0.000000 38 H 1.779331 1.796722 0.000000 39 C 6.475814 6.922278 6.307874 0.000000 40 O 7.552132 7.865511 7.212378 1.211865 0.000000 41 O 6.525846 7.185072 6.718745 1.350412 2.255254 42 C 7.903769 8.561746 8.153533 2.358886 2.649633 43 H 8.004355 8.790280 8.480859 3.241008 3.710342 44 H 8.520353 9.241841 8.650975 2.657898 2.638821 45 H 8.385793 8.842411 8.569361 2.655385 2.645469 46 H 4.989003 5.693675 4.683987 2.117556 3.015743 41 42 43 44 45 41 O 0.000000 42 C 1.437715 0.000000 43 H 2.025906 1.090789 0.000000 44 H 2.087466 1.093567 1.797619 0.000000 45 H 2.087424 1.093379 1.796824 1.779621 0.000000 46 H 2.698615 4.018895 4.604508 4.194968 4.617456 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.756152 0.519009 0.580017 2 6 0 -0.612081 -0.187963 0.708178 3 6 0 -1.376179 -0.162390 -0.609847 4 6 0 -0.628468 -0.273768 -1.737778 5 1 0 -1.114611 -0.344933 -2.706630 6 6 0 0.816537 -0.359886 -1.706804 7 6 0 1.542315 -0.018829 -0.612316 8 6 0 3.007745 -0.138258 -0.543729 9 6 0 3.680139 -1.153897 -1.253800 10 6 0 5.066869 -1.270819 -1.203879 11 6 0 5.820774 -0.383220 -0.432968 12 6 0 5.170741 0.619381 0.289263 13 6 0 3.783731 0.738896 0.238992 14 1 0 3.297839 1.539621 0.786594 15 1 0 5.746673 1.317030 0.892269 16 1 0 6.902692 -0.477252 -0.388456 17 1 0 5.558790 -2.068023 -1.755940 18 1 0 3.101900 -1.875049 -1.823783 19 1 0 1.324742 -0.674990 -2.614145 20 6 0 -2.843836 -0.038118 -0.619982 21 6 0 -3.625988 -0.429003 0.484927 22 6 0 -5.015327 -0.318413 0.464419 23 6 0 -5.666861 0.196228 -0.656999 24 6 0 -4.908847 0.605923 -1.757027 25 6 0 -3.521755 0.496399 -1.736389 26 1 0 -2.950203 0.859983 -2.584795 27 1 0 -5.399506 1.028029 -2.630716 28 1 0 -6.749716 0.288090 -0.670740 29 1 0 -5.589617 -0.638844 1.330264 30 1 0 -3.148144 -0.848406 1.364167 31 1 0 -1.177795 0.349034 1.477595 32 6 0 -0.382315 -1.592562 1.296657 33 8 0 0.313115 -1.796065 2.269430 34 8 0 -1.085906 -2.555287 0.674704 35 6 0 -0.955879 -3.876211 1.227983 36 1 0 -1.290037 -3.889785 2.269267 37 1 0 -1.587439 -4.517928 0.612203 38 1 0 0.086101 -4.204978 1.186255 39 6 0 0.613986 2.044158 0.508814 40 8 0 1.243994 2.772103 -0.227257 41 8 0 -0.274525 2.500085 1.417819 42 6 0 -0.450995 3.926554 1.450483 43 1 0 -1.194221 4.113883 2.226591 44 1 0 0.493953 4.421621 1.691051 45 1 0 -0.804462 4.288777 0.481290 46 1 0 1.296886 0.308158 1.510811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3397830 0.1350416 0.1178795 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2279.2592601196 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 -0.003024 0.000130 0.005980 Ang= -0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27713364 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001062698 0.001305110 -0.001524012 2 6 0.001362423 -0.000620562 0.002035345 3 6 0.000000790 0.000938421 -0.002716006 4 6 0.000437977 -0.001065983 0.001661780 5 1 0.000250481 -0.000123201 -0.000224855 6 6 -0.000846439 0.001574879 -0.001421786 7 6 -0.000427365 -0.001398870 0.002671300 8 6 -0.000118279 0.001245736 -0.002334054 9 6 -0.000118525 -0.001109282 -0.000005930 10 6 -0.000034018 0.000104753 0.000160947 11 6 -0.000069082 -0.000103463 -0.000160280 12 6 0.000051817 0.000090816 -0.000189570 13 6 -0.000074364 0.000167446 0.001206529 14 1 0.000403143 0.000327248 -0.000717102 15 1 0.000100580 0.000119105 0.000174920 16 1 0.000037427 -0.000030511 0.000181628 17 1 -0.000067371 -0.000223548 0.000010285 18 1 0.000249708 0.000072163 0.000026342 19 1 0.000094085 0.000024194 0.000269061 20 6 0.000299782 -0.001150512 0.002238581 21 6 0.000292822 0.000254572 -0.000428752 22 6 -0.000084464 0.000021765 0.000012713 23 6 0.000097918 -0.000048338 -0.000076436 24 6 -0.000082953 -0.000159397 0.000252283 25 6 -0.000649671 0.000443428 -0.000606732 26 1 0.000040727 0.000266719 -0.000192318 27 1 -0.000209987 0.000108320 -0.000019387 28 1 -0.000048112 0.000119057 -0.000162408 29 1 0.000187308 -0.000051998 -0.000111026 30 1 0.000085897 0.000151666 0.000057843 31 1 0.000289092 0.000995018 -0.000178696 32 6 -0.003118928 -0.000805028 0.002327762 33 8 0.001184410 0.000359431 -0.001456229 34 8 0.001430268 -0.000574782 -0.000120445 35 6 -0.000874956 0.000474806 -0.000545298 36 1 0.000279627 0.000039538 -0.000073368 37 1 0.000083986 -0.000636181 -0.000449618 38 1 0.000074627 -0.000140229 0.000234435 39 6 0.002366266 -0.000726780 -0.001428787 40 8 -0.001156428 -0.000188615 0.001153573 41 8 -0.000763395 -0.000310213 0.000889700 42 6 0.000347119 -0.000153660 -0.000699423 43 1 0.000184347 0.000429897 -0.000178066 44 1 -0.000049301 -0.000152892 0.000324638 45 1 -0.000311738 0.000015047 0.000057036 46 1 -0.000064555 0.000124909 0.000073885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118928 RMS 0.000834558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691025 RMS 0.000423459 Search for a local minimum. Step number 21 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -2.08D-04 DEPred=-3.18D-04 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 2.1667D+00 1.6235D+00 Trust test= 6.55D-01 RLast= 5.41D-01 DXMaxT set to 1.62D+00 ITU= 1 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00064 0.00122 0.00648 0.01020 0.01268 Eigenvalues --- 0.01525 0.01526 0.01801 0.01928 0.02189 Eigenvalues --- 0.02257 0.02479 0.02582 0.02682 0.02700 Eigenvalues --- 0.02736 0.02757 0.02764 0.02772 0.02787 Eigenvalues --- 0.02801 0.02809 0.02830 0.02831 0.02835 Eigenvalues --- 0.02869 0.02870 0.02874 0.02876 0.02887 Eigenvalues --- 0.02888 0.02901 0.02903 0.04247 0.04628 Eigenvalues --- 0.05144 0.05439 0.05729 0.06089 0.06460 Eigenvalues --- 0.06690 0.10329 0.10417 0.10733 0.10744 Eigenvalues --- 0.13009 0.15171 0.15506 0.15879 0.15954 Eigenvalues --- 0.15970 0.15980 0.15994 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16003 0.16020 Eigenvalues --- 0.16028 0.16052 0.16125 0.16365 0.16579 Eigenvalues --- 0.17719 0.21087 0.21980 0.21999 0.22030 Eigenvalues --- 0.22048 0.22519 0.22984 0.23516 0.23769 Eigenvalues --- 0.24584 0.24947 0.24994 0.25030 0.25313 Eigenvalues --- 0.26047 0.26804 0.27017 0.27422 0.28728 Eigenvalues --- 0.29249 0.29993 0.31923 0.31938 0.31956 Eigenvalues --- 0.31992 0.32055 0.32091 0.32153 0.32461 Eigenvalues --- 0.32820 0.33187 0.33193 0.33198 0.33253 Eigenvalues --- 0.33272 0.33356 0.33458 0.33676 0.33689 Eigenvalues --- 0.33717 0.34401 0.34590 0.36716 0.37286 Eigenvalues --- 0.43674 0.45078 0.47941 0.50039 0.50138 Eigenvalues --- 0.50220 0.51477 0.51967 0.52716 0.53138 Eigenvalues --- 0.53409 0.54656 0.55040 0.55348 0.55655 Eigenvalues --- 0.56370 0.56560 0.57213 0.57323 0.57719 Eigenvalues --- 0.99072 0.99545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 RFO step: Lambda=-4.27750762D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16426 -0.16426 Iteration 1 RMS(Cart)= 0.05615696 RMS(Int)= 0.00237561 Iteration 2 RMS(Cart)= 0.00308892 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00001416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92040 0.00086 -0.00034 0.00068 0.00035 2.92075 R2 2.88391 -0.00027 -0.00027 -0.00037 -0.00065 2.88326 R3 2.89773 0.00109 -0.00049 -0.00038 -0.00087 2.89686 R4 2.07288 0.00006 -0.00011 -0.00072 -0.00083 2.07204 R5 2.87939 -0.00039 0.00049 0.00035 0.00084 2.88023 R6 2.07044 -0.00096 0.00030 -0.00138 -0.00108 2.06936 R7 2.91042 -0.00063 0.00012 -0.00050 -0.00037 2.91005 R8 2.56593 -0.00056 0.00000 -0.00280 -0.00279 2.56314 R9 2.78346 0.00087 -0.00035 0.00500 0.00465 2.78811 R10 2.05283 0.00014 0.00000 0.00017 0.00017 2.05301 R11 2.73613 0.00090 -0.00011 0.00432 0.00422 2.74036 R12 2.56403 -0.00034 -0.00016 -0.00223 -0.00239 2.56164 R13 2.05349 -0.00001 0.00007 -0.00018 -0.00011 2.05338 R14 2.78146 0.00169 -0.00055 0.00570 0.00514 2.78661 R15 2.66434 -0.00089 -0.00003 -0.00285 -0.00288 2.66146 R16 2.66190 -0.00061 0.00012 -0.00308 -0.00296 2.65894 R17 2.63153 -0.00023 0.00002 -0.00069 -0.00067 2.63086 R18 2.05216 0.00018 0.00004 0.00033 0.00037 2.05253 R19 2.63920 -0.00024 0.00002 -0.00024 -0.00022 2.63898 R20 2.05476 -0.00023 0.00008 -0.00066 -0.00058 2.05418 R21 2.63843 -0.00033 0.00002 -0.00104 -0.00102 2.63741 R22 2.05396 -0.00018 0.00006 -0.00055 -0.00049 2.05347 R23 2.63250 0.00005 -0.00009 0.00028 0.00019 2.63269 R24 2.05453 -0.00023 0.00010 -0.00067 -0.00057 2.05396 R25 2.05026 -0.00056 0.00028 -0.00103 -0.00075 2.04951 R26 2.66269 -0.00069 0.00009 -0.00271 -0.00262 2.66007 R27 2.66689 -0.00114 0.00011 -0.00360 -0.00349 2.66340 R28 2.63406 -0.00017 -0.00004 -0.00021 -0.00025 2.63381 R29 2.05041 -0.00003 0.00004 -0.00094 -0.00090 2.04951 R30 2.63678 -0.00012 0.00006 -0.00048 -0.00042 2.63636 R31 2.05466 -0.00021 0.00009 -0.00058 -0.00049 2.05417 R32 2.64055 -0.00020 -0.00005 -0.00049 -0.00054 2.64000 R33 2.05381 -0.00020 0.00008 -0.00060 -0.00052 2.05330 R34 2.62967 0.00006 0.00008 0.00008 0.00016 2.62983 R35 2.05473 -0.00023 0.00009 -0.00069 -0.00059 2.05413 R36 2.05160 0.00016 -0.00002 0.00045 0.00043 2.05203 R37 2.29220 -0.00032 -0.00010 -0.00074 -0.00084 2.29136 R38 2.54146 -0.00071 0.00025 -0.00257 -0.00232 2.53914 R39 2.71744 -0.00024 0.00011 0.00182 0.00193 2.71937 R40 2.06674 -0.00029 0.00012 -0.00123 -0.00111 2.06563 R41 2.06132 -0.00054 0.00017 -0.00156 -0.00139 2.05993 R42 2.06625 -0.00028 0.00010 -0.00120 -0.00110 2.06515 R43 2.29009 -0.00151 -0.00010 -0.00168 -0.00178 2.28832 R44 2.55191 0.00065 0.00039 0.00146 0.00184 2.55375 R45 2.71689 0.00001 0.00003 0.00150 0.00154 2.71842 R46 2.06129 -0.00044 0.00015 -0.00113 -0.00097 2.06032 R47 2.06654 -0.00028 0.00013 -0.00112 -0.00099 2.06555 R48 2.06619 -0.00029 0.00014 -0.00115 -0.00101 2.06518 A1 1.93869 -0.00036 0.00049 -0.00426 -0.00382 1.93488 A2 1.95710 -0.00065 -0.00102 -0.00211 -0.00310 1.95400 A3 1.85265 0.00023 -0.00057 0.00060 0.00003 1.85267 A4 1.94122 0.00068 -0.00038 0.00543 0.00505 1.94627 A5 1.91908 0.00005 0.00029 -0.00457 -0.00428 1.91479 A6 1.85073 0.00006 0.00124 0.00497 0.00620 1.85693 A7 1.94396 -0.00004 -0.00027 -0.00045 -0.00076 1.94320 A8 1.86624 0.00011 0.00129 0.00435 0.00565 1.87189 A9 1.89316 -0.00068 0.00064 -0.00728 -0.00663 1.88654 A10 1.91804 0.00020 0.00003 -0.00052 -0.00049 1.91755 A11 2.00494 0.00059 -0.00132 0.00261 0.00128 2.00623 A12 1.82936 -0.00021 -0.00016 0.00160 0.00144 1.83080 A13 2.02754 0.00055 -0.00045 0.00104 0.00053 2.02808 A14 2.10254 -0.00012 0.00015 0.00263 0.00279 2.10533 A15 2.15303 -0.00044 0.00032 -0.00359 -0.00326 2.14977 A16 2.09417 0.00049 -0.00037 0.00425 0.00388 2.09806 A17 2.13729 -0.00055 0.00030 -0.00402 -0.00377 2.13352 A18 2.05083 0.00005 0.00021 -0.00003 0.00018 2.05100 A19 2.13666 0.00004 -0.00025 -0.00200 -0.00234 2.13432 A20 2.05570 -0.00030 0.00030 -0.00171 -0.00142 2.05428 A21 2.09009 0.00025 -0.00013 0.00328 0.00314 2.09323 A22 2.03003 0.00032 0.00084 0.00544 0.00620 2.03623 A23 2.10027 0.00134 -0.00135 0.00073 -0.00059 2.09967 A24 2.15287 -0.00166 0.00051 -0.00614 -0.00560 2.14726 A25 2.10574 -0.00101 0.00066 -0.00271 -0.00206 2.10368 A26 2.12214 0.00096 -0.00067 0.00116 0.00048 2.12262 A27 2.05522 0.00005 0.00003 0.00161 0.00164 2.05686 A28 2.11454 0.00019 -0.00015 -0.00014 -0.00029 2.11425 A29 2.08147 -0.00002 -0.00012 0.00084 0.00072 2.08220 A30 2.08668 -0.00017 0.00027 -0.00069 -0.00042 2.08626 A31 2.09900 -0.00002 0.00006 -0.00029 -0.00024 2.09876 A32 2.08734 0.00003 -0.00001 0.00055 0.00054 2.08788 A33 2.09671 -0.00001 -0.00005 -0.00023 -0.00028 2.09643 A34 2.08356 -0.00020 0.00014 -0.00043 -0.00030 2.08326 A35 2.10013 0.00005 0.00001 -0.00017 -0.00015 2.09997 A36 2.09946 0.00015 -0.00015 0.00062 0.00047 2.09993 A37 2.10191 0.00005 -0.00023 0.00029 0.00006 2.10197 A38 2.09563 -0.00002 0.00002 -0.00018 -0.00016 2.09547 A39 2.08564 -0.00003 0.00021 -0.00011 0.00010 2.08574 A40 2.11195 -0.00006 0.00016 -0.00092 -0.00077 2.11117 A41 2.08670 0.00054 0.00012 0.00263 0.00274 2.08944 A42 2.08404 -0.00049 -0.00021 -0.00194 -0.00216 2.08188 A43 2.12269 0.00007 0.00004 0.00242 0.00245 2.12515 A44 2.11302 -0.00068 -0.00009 -0.00515 -0.00524 2.10778 A45 2.04738 0.00062 0.00004 0.00273 0.00277 2.05015 A46 2.11734 -0.00022 -0.00007 -0.00137 -0.00145 2.11589 A47 2.09232 0.00009 -0.00030 0.00021 -0.00009 2.09222 A48 2.07322 0.00013 0.00035 0.00104 0.00139 2.07460 A49 2.10192 -0.00010 0.00003 -0.00010 -0.00006 2.10186 A50 2.08446 0.00011 -0.00000 0.00058 0.00058 2.08504 A51 2.09680 -0.00001 -0.00003 -0.00049 -0.00052 2.09628 A52 2.08007 0.00001 0.00006 0.00022 0.00028 2.08035 A53 2.10200 -0.00004 -0.00003 -0.00021 -0.00024 2.10175 A54 2.10106 0.00003 -0.00003 0.00001 -0.00002 2.10104 A55 2.10132 -0.00008 -0.00004 -0.00052 -0.00057 2.10075 A56 2.09624 0.00001 0.00001 -0.00020 -0.00019 2.09605 A57 2.08550 0.00007 0.00003 0.00073 0.00076 2.08627 A58 2.11807 -0.00022 -0.00003 -0.00087 -0.00090 2.11717 A59 2.08535 -0.00013 -0.00007 -0.00074 -0.00081 2.08454 A60 2.07924 0.00035 0.00008 0.00163 0.00171 2.08095 A61 2.14715 -0.00019 0.00071 0.00358 0.00426 2.15140 A62 1.98024 -0.00078 -0.00060 -0.00589 -0.00653 1.97371 A63 2.15402 0.00105 -0.00028 0.00317 0.00286 2.15689 A64 2.01786 -0.00130 0.00050 -0.00362 -0.00312 2.01474 A65 1.92847 0.00013 -0.00018 0.00075 0.00057 1.92904 A66 1.84507 -0.00094 0.00059 -0.00525 -0.00467 1.84040 A67 1.92589 0.00019 -0.00009 -0.00068 -0.00077 1.92512 A68 1.93187 0.00025 -0.00003 0.00167 0.00164 1.93350 A69 1.90051 0.00013 -0.00017 0.00199 0.00181 1.90232 A70 1.93191 0.00022 -0.00010 0.00137 0.00127 1.93318 A71 2.18640 0.00108 0.00139 0.00367 0.00506 2.19145 A72 1.94501 -0.00072 -0.00167 -0.00360 -0.00527 1.93974 A73 2.15088 -0.00037 0.00034 -0.00026 0.00008 2.15097 A74 2.01643 -0.00046 0.00017 -0.00220 -0.00203 2.01441 A75 1.84439 -0.00051 0.00044 -0.00300 -0.00256 1.84183 A76 1.92634 0.00035 -0.00013 0.00099 0.00086 1.92720 A77 1.92649 0.00013 -0.00011 0.00057 0.00046 1.92694 A78 1.93317 -0.00006 0.00000 -0.00028 -0.00028 1.93289 A79 1.93214 0.00002 -0.00005 -0.00007 -0.00012 1.93202 A80 1.90114 0.00007 -0.00013 0.00167 0.00154 1.90268 D1 -0.89617 0.00013 0.00064 -0.00222 -0.00159 -0.89776 D2 -2.99191 -0.00016 -0.00005 -0.00406 -0.00412 -2.99603 D3 1.32695 0.00036 -0.00078 -0.00462 -0.00540 1.32155 D4 1.28798 0.00026 -0.00026 0.00006 -0.00020 1.28778 D5 -0.80777 -0.00003 -0.00095 -0.00178 -0.00273 -0.81049 D6 -2.77209 0.00048 -0.00168 -0.00234 -0.00401 -2.77610 D7 -2.98180 0.00013 0.00037 0.00526 0.00563 -2.97617 D8 1.20564 -0.00016 -0.00033 0.00343 0.00311 1.20875 D9 -0.75869 0.00035 -0.00106 0.00287 0.00182 -0.75686 D10 0.61925 -0.00012 -0.00379 -0.01152 -0.01533 0.60392 D11 -2.52889 -0.00016 -0.00697 -0.00703 -0.01399 -2.54288 D12 -1.57378 0.00049 -0.00254 -0.00963 -0.01218 -1.58596 D13 1.56126 0.00045 -0.00572 -0.00513 -0.01084 1.55042 D14 2.66474 -0.00002 -0.00402 -0.01620 -0.02022 2.64452 D15 -0.48339 -0.00006 -0.00720 -0.01171 -0.01889 -0.50228 D16 -2.42019 0.00005 0.03518 -0.01710 0.01809 -2.40210 D17 0.76560 0.00029 0.03375 -0.01249 0.02128 0.78687 D18 -0.23743 -0.00040 0.03475 -0.02015 0.01458 -0.22286 D19 2.94835 -0.00016 0.03333 -0.01554 0.01776 2.96611 D20 1.84842 0.00007 0.03565 -0.01964 0.01602 1.86444 D21 -1.24898 0.00030 0.03422 -0.01504 0.01920 -1.22978 D22 0.62102 -0.00007 0.00347 0.01032 0.01378 0.63480 D23 -2.53226 -0.00021 0.00466 0.01728 0.02196 -2.51030 D24 2.68589 0.00016 0.00493 0.01510 0.02002 2.70591 D25 -0.46738 0.00003 0.00612 0.02206 0.02819 -0.43919 D26 -1.54000 0.00042 0.00387 0.01849 0.02235 -1.51765 D27 1.58991 0.00028 0.00506 0.02545 0.03052 1.62043 D28 0.82952 -0.00103 0.00153 -0.13931 -0.13777 0.69174 D29 -2.37413 0.00036 -0.00215 -0.12429 -0.12643 -2.50056 D30 3.01725 -0.00120 0.00071 -0.14385 -0.14315 2.87410 D31 -0.18640 0.00020 -0.00297 -0.12882 -0.13181 -0.31821 D32 -1.15922 -0.00076 -0.00015 -0.14186 -0.14201 -1.30122 D33 1.92032 0.00064 -0.00383 -0.12684 -0.13066 1.78966 D34 3.05395 0.00003 -0.00142 0.00406 0.00267 3.05661 D35 -0.04086 0.00024 -0.00451 -0.00118 -0.00567 -0.04653 D36 -0.07559 0.00017 -0.00265 -0.00317 -0.00578 -0.08137 D37 3.11279 0.00038 -0.00573 -0.00841 -0.01412 3.09867 D38 -0.41908 -0.00006 -0.00600 -0.00862 -0.01463 -0.43370 D39 2.70770 0.00002 -0.00696 -0.00896 -0.01592 2.69178 D40 2.70996 -0.00020 -0.00473 -0.00110 -0.00583 2.70413 D41 -0.44644 -0.00012 -0.00569 -0.00144 -0.00713 -0.45357 D42 -0.28331 -0.00042 0.00108 -0.01503 -0.01390 -0.29721 D43 2.89962 -0.00022 0.00391 -0.00310 0.00083 2.90045 D44 2.90397 -0.00023 -0.00192 -0.02025 -0.02212 2.88185 D45 -0.19629 -0.00002 0.00092 -0.00832 -0.00739 -0.20368 D46 -0.04144 0.00017 0.00335 0.02001 0.02338 -0.01806 D47 3.10692 0.00020 0.00662 0.01533 0.02198 3.12890 D48 3.05803 -0.00005 0.00047 0.00773 0.00821 3.06625 D49 -0.07679 -0.00002 0.00373 0.00306 0.00682 -0.06998 D50 2.59820 0.00026 -0.00048 0.00232 0.00183 2.60003 D51 -0.52983 0.00016 -0.00184 -0.00277 -0.00461 -0.53445 D52 -0.55042 0.00023 -0.00390 0.00719 0.00330 -0.54712 D53 2.60474 0.00012 -0.00525 0.00210 -0.00314 2.60159 D54 3.13367 0.00002 -0.00123 0.00117 -0.00006 3.13361 D55 -0.04164 0.00004 -0.00117 0.00144 0.00027 -0.04137 D56 -0.02098 0.00013 0.00006 0.00607 0.00614 -0.01484 D57 3.08689 0.00015 0.00013 0.00634 0.00647 3.09336 D58 -3.13538 -0.00000 0.00142 -0.00027 0.00116 -3.13422 D59 -0.02792 -0.00020 0.00317 -0.00822 -0.00505 -0.03298 D60 0.01940 -0.00010 0.00010 -0.00518 -0.00509 0.01431 D61 3.12686 -0.00029 0.00185 -0.01314 -0.01130 3.11555 D62 0.01014 -0.00007 -0.00020 -0.00259 -0.00279 0.00735 D63 3.13414 -0.00002 -0.00026 -0.00103 -0.00129 3.13285 D64 -3.09763 -0.00009 -0.00026 -0.00288 -0.00314 -3.10077 D65 0.02637 -0.00004 -0.00032 -0.00133 -0.00164 0.02473 D66 0.00290 -0.00003 0.00019 -0.00199 -0.00180 0.00110 D67 3.13510 0.00003 0.00018 0.00016 0.00034 3.13544 D68 -3.12101 -0.00008 0.00025 -0.00357 -0.00331 -3.12432 D69 0.01119 -0.00003 0.00024 -0.00141 -0.00117 0.01002 D70 -0.00444 0.00006 -0.00004 0.00288 0.00284 -0.00160 D71 -3.14053 0.00008 -0.00019 0.00321 0.00302 -3.13750 D72 -3.13664 0.00001 -0.00003 0.00073 0.00070 -3.13594 D73 0.01046 0.00002 -0.00018 0.00106 0.00088 0.01134 D74 -0.00702 0.00000 -0.00011 0.00080 0.00069 -0.00633 D75 -3.11453 0.00018 -0.00186 0.00865 0.00679 -3.10774 D76 3.12909 -0.00001 0.00004 0.00047 0.00051 3.12960 D77 0.02158 0.00016 -0.00171 0.00832 0.00660 0.02818 D78 -3.13265 -0.00003 -0.00055 -0.00435 -0.00490 -3.13756 D79 -0.01795 -0.00006 -0.00130 -0.00983 -0.01113 -0.02909 D80 0.02322 -0.00010 0.00037 -0.00396 -0.00358 0.01963 D81 3.13792 -0.00013 -0.00037 -0.00944 -0.00981 3.12810 D82 3.13182 0.00002 0.00033 0.00358 0.00391 3.13573 D83 -0.04479 0.00006 -0.00018 0.00400 0.00382 -0.04097 D84 -0.02397 0.00010 -0.00058 0.00325 0.00267 -0.02129 D85 3.08261 0.00014 -0.00110 0.00368 0.00258 3.08519 D86 -0.00885 0.00004 -0.00001 0.00183 0.00182 -0.00704 D87 3.13058 0.00003 -0.00007 0.00106 0.00099 3.13158 D88 -3.12384 0.00007 0.00074 0.00727 0.00801 -3.11584 D89 0.01560 0.00006 0.00068 0.00650 0.00718 0.02278 D90 -0.00566 0.00003 -0.00016 0.00119 0.00103 -0.00463 D91 -3.13510 -0.00003 0.00007 -0.00094 -0.00087 -3.13597 D92 3.13810 0.00005 -0.00010 0.00196 0.00186 3.13996 D93 0.00866 -0.00001 0.00013 -0.00017 -0.00004 0.00862 D94 0.00492 -0.00004 -0.00005 -0.00188 -0.00193 0.00300 D95 -3.11976 -0.00007 0.00032 -0.00253 -0.00220 -3.12196 D96 3.13437 0.00002 -0.00028 0.00025 -0.00003 3.13434 D97 0.00969 -0.00001 0.00009 -0.00040 -0.00031 0.00938 D98 0.01033 -0.00003 0.00043 -0.00042 0.00001 0.01034 D99 -3.09636 -0.00007 0.00095 -0.00080 0.00015 -3.09621 D100 3.13513 -0.00000 0.00006 0.00021 0.00027 3.13540 D101 0.02843 -0.00004 0.00058 -0.00017 0.00041 0.02884 D102 -3.09134 -0.00092 0.00323 -0.01217 -0.00894 -3.10028 D103 -0.01209 0.00043 -0.00045 0.00294 0.00250 -0.00959 D104 1.04637 0.00017 0.00015 0.00009 0.00024 1.04661 D105 3.13724 -0.00001 0.00037 -0.00062 -0.00025 3.13699 D106 -1.05640 -0.00020 0.00054 -0.00243 -0.00188 -1.05829 D107 3.11505 -0.00029 0.00382 -0.01133 -0.00751 3.10755 D108 0.01660 -0.00010 0.00239 -0.00696 -0.00457 0.01203 D109 3.13789 -0.00002 0.00012 -0.00186 -0.00174 3.13615 D110 -1.05441 -0.00021 0.00031 -0.00343 -0.00311 -1.05752 D111 1.04816 0.00019 -0.00002 -0.00032 -0.00034 1.04782 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.273006 0.001800 NO RMS Displacement 0.056662 0.001200 NO Predicted change in Energy=-2.394967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054927 0.093656 -0.214499 2 6 0 -0.009855 0.231494 1.323574 3 6 0 1.374880 0.114883 1.949633 4 6 0 2.398189 0.659808 1.245651 5 1 0 3.399412 0.684124 1.666644 6 6 0 2.204083 1.267620 -0.056569 7 6 0 1.094102 1.043948 -0.801860 8 6 0 0.872795 1.665411 -2.120678 9 6 0 1.390682 2.943851 -2.405158 10 6 0 1.197381 3.538432 -3.649065 11 6 0 0.472759 2.874518 -4.641195 12 6 0 -0.056036 1.611115 -4.372774 13 6 0 0.137321 1.014967 -3.128545 14 1 0 -0.254630 0.019488 -2.950623 15 1 0 -0.618627 1.082561 -5.137947 16 1 0 0.316329 3.339980 -5.610566 17 1 0 1.600967 4.529650 -3.839413 18 1 0 1.923239 3.486331 -1.629386 19 1 0 3.009760 1.879014 -0.453793 20 6 0 1.557184 -0.555012 3.251486 21 6 0 0.511996 -0.647923 4.189795 22 6 0 0.697832 -1.279167 5.418429 23 6 0 1.931445 -1.844041 5.743126 24 6 0 2.977167 -1.774319 4.819385 25 6 0 2.790748 -1.145666 3.591899 26 1 0 3.602566 -1.139220 2.870750 27 1 0 3.938901 -2.225511 5.049740 28 1 0 2.074681 -2.340699 6.698857 29 1 0 -0.126483 -1.326231 6.125465 30 1 0 -0.450008 -0.196280 3.973396 31 1 0 -0.654934 -0.571787 1.694736 32 6 0 -0.765509 1.531505 1.655760 33 8 0 -1.741076 1.908992 1.042557 34 8 0 -0.270591 2.168712 2.730203 35 6 0 -0.972805 3.363387 3.118079 36 1 0 -2.013771 3.134444 3.360582 37 1 0 -0.444962 3.738697 3.994877 38 1 0 -0.949259 4.096858 2.308296 39 6 0 0.307436 -1.354262 -0.650069 40 8 0 1.062643 -1.703492 -1.529864 41 8 0 -0.473595 -2.214170 0.040434 42 6 0 -0.342385 -3.598758 -0.327070 43 1 0 -1.029322 -4.139942 0.324031 44 1 0 -0.610441 -3.741700 -1.377049 45 1 0 0.684776 -3.938356 -0.172393 46 1 0 -0.941559 0.359520 -0.586785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545595 0.000000 3 C 2.534994 1.524152 0.000000 4 C 2.818412 2.447080 1.356354 0.000000 5 H 3.882388 3.456252 2.121992 1.086404 0.000000 6 C 2.453978 2.807111 2.457890 1.450134 2.176865 7 C 1.525757 2.529085 2.917655 2.457745 3.396681 8 C 2.602468 3.833805 4.384479 3.830174 4.657309 9 C 3.834949 4.818902 5.193025 4.422705 5.071580 10 C 4.996792 6.092651 6.564877 5.804021 6.422833 11 C 5.244370 6.541938 7.201973 6.577779 7.290539 12 C 4.427894 5.861217 6.652748 6.204426 7.019544 13 C 3.057329 4.522925 5.303733 4.936724 5.809004 14 H 2.754578 4.286446 5.164969 5.005614 5.925615 15 H 5.066749 6.545699 7.425918 7.073204 7.912386 16 H 6.302736 7.606009 8.287242 7.650174 8.337670 17 H 5.933657 6.908352 7.283841 6.439652 6.952635 18 H 4.123438 4.801123 4.947396 4.059636 4.571133 19 H 3.460607 3.871876 3.400212 2.179126 2.464922 20 C 3.832832 2.605964 1.475404 2.491275 2.727818 21 C 4.489617 3.043177 2.518883 3.733078 4.059288 22 C 5.833339 4.421624 3.799252 4.905397 5.022842 23 C 6.539823 5.254421 4.305548 5.168597 5.016399 24 C 6.113003 5.016601 3.791027 4.362542 4.020201 25 C 4.848639 3.858140 2.508128 2.986423 2.724925 26 H 4.860502 4.161994 2.717317 2.707023 2.194476 27 H 6.940893 5.959351 4.654279 5.016967 4.494704 28 H 7.602630 6.313093 5.392100 6.232589 6.018940 29 H 6.499548 5.049581 4.665670 5.842166 6.029473 30 H 4.228178 2.719979 2.742747 4.035556 4.573211 31 H 2.142871 1.095057 2.157923 3.322659 4.244505 32 C 2.497677 1.539931 2.583494 3.307117 4.250263 33 O 2.846271 2.426951 3.708206 4.328420 5.321128 34 O 3.617056 2.408195 2.745010 3.406329 4.099279 35 C 4.780528 3.735809 4.174885 4.709450 5.329296 36 H 5.129046 4.073352 4.753050 5.482896 6.178677 37 H 5.590623 4.430084 4.541682 5.012116 5.434179 38 H 4.837201 4.097950 4.624542 4.914055 5.565017 39 C 1.532954 2.551581 3.171163 3.467201 4.368351 40 O 2.444466 3.610614 3.938385 3.882313 4.623728 41 O 2.381257 2.800495 3.533608 4.237858 5.103416 42 C 3.715434 4.184022 4.682254 5.302790 6.026527 43 H 4.403290 4.598680 5.150369 5.969491 6.684902 44 H 4.062535 4.841522 5.466401 5.941690 6.703052 45 H 4.081127 4.484203 4.626876 5.107812 5.667330 46 H 1.096478 2.129303 3.443711 3.821244 4.901769 6 7 8 9 10 6 C 0.000000 7 C 1.355562 0.000000 8 C 2.488195 1.474610 0.000000 9 C 2.997872 2.503628 1.408383 0.000000 10 C 4.367616 3.786779 2.439166 1.392192 0.000000 11 C 5.157364 4.298551 2.823999 2.418110 1.396488 12 C 4.884235 3.794195 2.436721 2.782210 2.410261 13 C 3.711115 2.515895 1.407051 2.411389 2.786134 14 H 3.997331 2.736015 2.160777 3.399482 3.870287 15 H 5.815698 4.662250 3.415840 3.869090 3.397933 16 H 6.221348 5.385196 3.910646 3.403791 2.159426 17 H 5.031352 4.651210 3.418794 2.148504 1.087027 18 H 2.734100 2.708782 2.158831 1.086151 2.146786 19 H 1.086602 2.118544 2.718594 2.750112 4.030900 20 C 3.831931 4.381864 5.853103 6.653373 8.031398 21 C 4.956215 5.302631 6.730807 7.560842 8.913083 22 C 6.223385 6.651759 8.095634 8.917535 10.279993 23 C 6.587354 7.202671 8.676198 9.466301 10.850029 24 C 5.798791 6.564066 8.026494 8.773373 10.154192 25 C 4.413552 5.194048 6.649379 7.392497 8.769901 26 H 4.039533 4.954460 6.342867 7.028448 8.376952 27 H 6.425414 7.281722 8.715227 9.422909 10.789262 28 H 7.659797 8.287227 9.761027 10.548811 11.933706 29 H 7.097685 7.422628 8.828780 9.659550 10.998136 30 H 5.042601 5.169673 6.507953 7.344012 8.646611 31 H 3.824195 3.450032 4.679359 5.775239 6.991508 32 C 3.438049 3.120218 4.118671 4.809878 6.001821 33 O 4.145324 3.491190 4.110682 4.771328 5.770695 34 O 3.834329 3.950058 5.009161 5.452761 6.687761 35 C 4.956132 5.001782 5.808092 6.022310 7.108769 36 H 5.740405 5.599551 6.366674 6.698536 7.720742 37 H 5.434875 5.713062 6.590524 6.705357 7.820949 38 H 4.851880 4.813383 5.370999 5.387151 6.356890 39 C 3.289951 2.528497 3.405987 4.767340 5.807274 40 O 3.507277 2.842429 3.425582 4.740416 5.655699 41 O 4.393431 3.712474 4.640509 6.005133 7.035410 42 C 5.499028 4.882995 5.692554 7.080092 8.021597 43 H 6.312012 5.713955 6.580029 7.967748 8.927549 44 H 5.895634 5.112605 5.655954 7.053941 7.837767 45 H 5.424380 5.038564 5.935770 7.269684 8.261499 46 H 3.316751 2.158382 2.711100 3.927416 4.904907 11 12 13 14 15 11 C 0.000000 12 C 1.395658 0.000000 13 C 2.420446 1.393157 0.000000 14 H 3.396811 2.143649 1.084555 0.000000 15 H 2.156152 1.086907 2.147958 2.459066 0.000000 16 H 1.086649 2.158647 3.405607 4.292663 2.488664 17 H 2.157585 3.398232 3.873060 4.957293 4.300606 18 H 3.398412 3.867834 3.397738 4.302067 4.954714 19 H 4.996173 4.982899 4.018927 4.510902 5.978363 20 C 8.673642 8.088505 6.722026 6.486823 8.820339 21 C 9.507656 8.873753 7.514232 7.212400 9.554039 22 C 10.885761 10.236684 8.867242 8.522600 10.897151 23 C 11.498986 10.872884 9.492067 9.156033 11.552732 24 C 10.834497 10.254622 8.889006 8.604375 10.965398 25 C 9.450862 8.896068 7.541443 7.310027 9.633226 26 H 9.073869 8.568450 7.255341 7.078767 9.321695 27 H 11.486455 10.929912 9.583164 9.307606 11.640591 28 H 12.584174 11.947293 10.563696 10.203364 12.612793 29 H 11.572655 10.901650 9.549214 9.176205 11.528614 30 H 9.191979 8.548710 7.228391 6.930135 9.202198 31 H 7.300187 6.475987 5.139017 4.699916 7.030202 32 C 6.556571 6.070659 4.896068 4.875033 6.810108 33 O 6.175624 5.679251 4.661088 4.661033 6.335732 34 O 7.442328 7.128059 5.985186 6.073813 7.950386 35 C 7.907906 7.747502 6.765188 6.966102 8.572606 36 H 8.383247 8.121456 7.157384 7.254574 8.853341 37 H 8.727586 8.642652 7.648588 7.880908 9.512817 38 H 7.198032 7.184250 6.343338 6.690566 8.040014 39 C 5.817130 4.773270 3.432932 2.737819 5.190063 40 O 5.566553 4.507793 3.286642 2.592764 4.858706 41 O 6.979110 5.855217 4.565410 3.739465 6.140448 42 C 7.821728 6.602461 5.418933 4.470172 6.718303 43 H 8.724240 7.488787 6.313036 5.350175 7.568119 44 H 7.456695 6.159087 5.123745 4.092587 6.117018 45 H 8.150484 6.999188 5.794303 4.926010 7.180891 46 H 4.976319 4.084649 2.837981 2.485000 4.619540 16 17 18 19 20 16 H 0.000000 17 H 2.490501 0.000000 18 H 4.295739 2.465075 0.000000 19 H 5.998441 4.524709 2.268483 0.000000 20 C 9.759439 8.725626 6.347390 4.665142 0.000000 21 C 10.582473 9.615680 7.276437 5.846977 1.407649 22 C 11.963310 10.966570 8.595539 7.057060 2.441010 23 C 12.585269 11.513393 9.097629 7.309288 2.830183 24 C 11.917214 10.798553 8.388793 6.415162 2.441591 25 C 10.532290 9.425985 7.033476 5.056113 1.409409 26 H 10.138801 9.009371 6.668364 4.529209 2.160982 27 H 12.559452 11.406804 9.016582 6.928152 3.420067 28 H 13.670545 12.588933 10.165473 8.357078 3.916740 29 H 12.637406 11.686497 9.354134 7.962175 3.418957 30 H 10.244254 9.358467 7.112320 5.989728 2.163022 31 H 8.343423 7.857516 5.845090 4.904343 2.705035 32 C 7.565741 6.692235 4.673638 4.338620 3.506394 33 O 7.109478 6.470759 4.801507 4.981003 4.672173 34 O 8.443031 7.227491 5.055198 4.580661 3.321321 35 C 8.823359 7.509405 5.562428 5.551797 4.666100 36 H 9.271090 8.176360 6.365819 6.431284 5.135729 37 H 9.643810 8.135572 6.107732 5.931626 4.795535 38 H 8.054995 6.669729 4.912161 5.312419 5.367659 39 C 6.829532 6.816565 5.196270 4.218430 4.174063 40 O 6.530369 6.669023 5.261634 4.217053 4.942153 41 O 7.962811 8.052089 6.405374 5.397423 4.145807 42 C 8.746160 9.065550 7.551660 6.423310 5.067427 43 H 9.642586 9.970683 8.407943 7.290201 5.302049 44 H 8.302515 8.908916 7.663396 6.749124 6.023031 45 H 9.093055 9.273272 7.666981 6.271086 4.891937 46 H 5.975266 5.868051 4.367039 4.235501 4.670375 21 22 23 24 25 21 C 0.000000 22 C 1.393752 0.000000 23 C 2.420407 1.395103 0.000000 24 C 2.782484 2.408193 1.397030 0.000000 25 C 2.407891 2.781066 2.419485 1.391646 0.000000 26 H 3.396009 3.866230 3.397052 2.142815 1.085885 27 H 3.869362 3.396472 2.157818 1.087000 2.147003 28 H 3.406298 2.159180 1.086558 2.160482 3.405003 29 H 2.148156 1.087019 2.156241 3.396950 3.868047 30 H 1.084556 2.139697 3.393874 3.866709 3.398437 31 H 2.755511 4.024457 4.969653 4.939804 3.975083 32 C 3.578164 4.919240 5.947641 5.911397 4.854157 33 O 4.638885 5.938088 7.047554 7.077643 6.030548 34 O 3.267459 4.477976 5.479859 5.519068 4.593410 35 C 4.409514 5.443890 6.514817 6.700204 5.892401 36 H 4.623137 5.573822 6.784288 7.150771 6.438653 37 H 4.494018 5.339610 6.314321 6.540958 5.872751 38 H 5.309261 6.425534 7.442499 7.496207 6.566532 39 C 4.895410 6.081506 6.614396 6.100724 4.919822 40 O 5.842254 6.970790 7.326046 6.631997 5.434149 41 O 4.543315 5.582947 6.200154 5.910972 4.940702 42 C 5.462551 6.282779 6.715401 6.390149 5.585025 43 H 5.432677 6.092617 6.588163 6.469647 5.851289 44 H 6.466921 7.345350 7.794818 7.425450 6.557280 45 H 5.466761 6.191021 6.397945 5.903893 5.138494 46 H 5.093474 6.437040 7.292297 7.009732 5.801473 26 27 28 29 30 26 H 0.000000 27 H 2.457875 0.000000 28 H 4.293297 2.491621 0.000000 29 H 4.953175 4.300375 2.490591 0.000000 30 H 4.304454 4.953667 4.289607 2.452113 0.000000 31 H 4.453234 5.924033 5.968339 4.525462 2.318468 32 C 5.262038 6.911276 6.963725 5.343526 2.907958 33 O 6.417818 8.087877 8.038259 6.237751 3.832603 34 O 5.095440 6.512240 6.448667 4.874751 2.677855 35 C 6.424068 7.687128 7.392275 5.634993 3.698122 36 H 7.074417 8.186371 7.605045 5.577101 3.730230 37 H 6.437407 7.476815 7.114714 5.504028 3.935039 38 H 6.960745 8.448785 8.358432 6.682637 4.631721 39 C 4.827037 6.814282 7.622528 6.789472 4.826083 40 O 5.112241 7.199761 8.315173 7.756314 5.903023 41 O 5.077528 6.675582 7.130520 6.159263 4.420478 42 C 5.642519 7.008944 7.535820 6.844428 5.484747 43 H 6.078199 7.119032 7.315088 6.510662 5.404252 44 H 6.524272 8.018663 8.625135 7.896608 6.420514 45 H 5.060570 6.387005 7.190161 6.866174 5.698985 46 H 5.903375 7.891241 8.334834 6.968529 4.620150 31 32 33 34 35 31 H 0.000000 32 C 2.106557 0.000000 33 O 2.785554 1.212537 0.000000 34 O 2.954700 1.343654 2.253426 0.000000 35 C 4.196730 2.353113 2.648263 1.439027 0.000000 36 H 4.284581 2.652168 2.636160 2.090141 1.093084 37 H 4.890298 3.232014 3.707280 2.023526 1.090069 38 H 4.717980 2.653414 2.648740 2.087185 1.092833 39 C 2.652646 3.846519 4.208350 4.916473 6.172047 40 O 3.824770 4.894440 5.246735 5.909285 7.170752 41 O 2.338165 4.089568 4.428456 5.146428 6.389855 42 C 3.653483 5.516362 5.845300 6.528077 7.793455 43 H 3.840667 5.831673 6.132901 6.794443 8.006862 44 H 4.414316 6.085118 6.250051 7.205414 8.415446 45 H 4.076122 5.946834 6.446110 6.828914 8.178644 46 H 2.480892 2.536444 2.386387 3.837419 4.769718 36 37 38 39 40 36 H 0.000000 37 H 1.796833 0.000000 38 H 1.779531 1.796427 0.000000 39 C 6.451497 6.933964 6.328184 0.000000 40 O 7.535676 7.900193 7.240392 1.210924 0.000000 41 O 6.480987 7.146681 6.722984 1.351387 2.255362 42 C 7.856738 8.516337 8.156958 2.358889 2.648179 43 H 7.943959 8.711460 8.472815 3.239724 3.708037 44 H 8.467340 9.210934 8.668307 2.659108 2.641373 45 H 8.353955 8.807927 8.566711 2.654826 2.641993 46 H 4.942828 5.714636 4.727499 2.121566 3.026919 41 42 43 44 45 41 O 0.000000 42 C 1.438528 0.000000 43 H 2.024317 1.090274 0.000000 44 H 2.088381 1.093043 1.796590 0.000000 45 H 2.088046 1.092845 1.795886 1.779735 0.000000 46 H 2.690032 4.011786 4.591562 4.189768 4.613938 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.754758 0.495222 0.590030 2 6 0 -0.611330 -0.218439 0.705592 3 6 0 -1.372252 -0.176676 -0.614368 4 6 0 -0.624242 -0.286017 -1.740521 5 1 0 -1.105363 -0.343638 -2.712877 6 6 0 0.822492 -0.377674 -1.702452 7 6 0 1.541620 -0.028282 -0.607770 8 6 0 3.011437 -0.129572 -0.545698 9 6 0 3.690487 -1.132577 -1.264317 10 6 0 5.078348 -1.233943 -1.222286 11 6 0 5.826060 -0.339956 -0.452940 12 6 0 5.168464 0.653946 0.273411 13 6 0 3.779727 0.756637 0.231578 14 1 0 3.290170 1.555450 0.777921 15 1 0 5.739464 1.358132 0.872952 16 1 0 6.908966 -0.421598 -0.414788 17 1 0 5.576675 -2.022734 -1.780057 18 1 0 3.117793 -1.857237 -1.835818 19 1 0 1.332859 -0.690332 -2.609355 20 6 0 -2.840180 -0.029329 -0.631386 21 6 0 -3.637382 -0.425949 0.458860 22 6 0 -5.023778 -0.286088 0.429040 23 6 0 -5.654747 0.262140 -0.687936 24 6 0 -4.879564 0.674633 -1.774506 25 6 0 -3.495119 0.536646 -1.743663 26 1 0 -2.907048 0.902170 -2.580151 27 1 0 -5.354351 1.120540 -2.644743 28 1 0 -6.735125 0.375938 -0.708973 29 1 0 -5.612400 -0.610540 1.283361 30 1 0 -3.175315 -0.877559 1.329954 31 1 0 -1.183929 0.299987 1.481809 32 6 0 -0.367075 -1.630177 1.270148 33 8 0 0.436342 -1.865959 2.147173 34 8 0 -1.177658 -2.558905 0.735521 35 6 0 -1.028840 -3.888316 1.265916 36 1 0 -1.232482 -3.897523 2.339824 37 1 0 -1.755706 -4.498100 0.729186 38 1 0 -0.013577 -4.253982 1.093253 39 6 0 0.602540 2.019772 0.539791 40 8 0 1.212916 2.764643 -0.194339 41 8 0 -0.272589 2.453220 1.473878 42 6 0 -0.452429 3.879065 1.537002 43 1 0 -1.183913 4.046278 2.327993 44 1 0 0.493619 4.372669 1.773837 45 1 0 -0.822929 4.259054 0.581676 46 1 0 1.296529 0.268645 1.515995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3400487 0.1348888 0.1179099 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2279.7568072844 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999980 -0.006278 0.000140 0.000759 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27736374 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281506 0.000857896 -0.000760165 2 6 0.000490667 -0.000087601 0.001026816 3 6 -0.000434239 0.000172172 -0.000220914 4 6 0.000252619 0.000383483 -0.000118973 5 1 0.000032054 -0.000113632 -0.000104855 6 6 0.000419690 0.000185246 0.000145334 7 6 -0.000846079 -0.000580585 0.000345446 8 6 0.000410945 0.000087796 -0.000126406 9 6 0.000036206 0.000020879 -0.000045262 10 6 0.000000912 0.000143810 -0.000044307 11 6 0.000030275 0.000066512 -0.000168482 12 6 -0.000027826 0.000023037 -0.000171869 13 6 -0.000396542 -0.000113010 0.000201874 14 1 0.000093705 0.000230683 -0.000273721 15 1 -0.000003312 -0.000019714 0.000028675 16 1 -0.000009995 0.000036034 0.000008850 17 1 0.000020681 -0.000022162 0.000013683 18 1 0.000003015 0.000068077 -0.000057831 19 1 -0.000033176 -0.000056450 0.000061625 20 6 -0.000151475 0.000009033 0.000014036 21 6 -0.000208157 0.000141618 0.000193474 22 6 -0.000110995 0.000018740 0.000046624 23 6 0.000167231 -0.000052710 -0.000019359 24 6 0.000015007 -0.000112765 0.000221978 25 6 0.000319664 -0.000227407 -0.000164599 26 1 -0.000032894 0.000076114 0.000047861 27 1 -0.000005849 0.000009469 -0.000010197 28 1 -0.000010692 -0.000004481 0.000005360 29 1 0.000017562 -0.000004034 -0.000002711 30 1 -0.000085538 0.000088973 -0.000133355 31 1 0.000167007 0.000132117 -0.000064153 32 6 -0.000965492 -0.001155818 -0.000175000 33 8 0.000069447 0.000552480 -0.000049821 34 8 0.000377089 0.000432671 0.000618818 35 6 0.000019545 0.000007533 -0.000142729 36 1 0.000001512 -0.000002915 0.000012110 37 1 0.000016008 -0.000043040 -0.000037147 38 1 0.000003397 0.000045855 0.000033408 39 6 0.000619747 -0.000034498 -0.000638263 40 8 -0.000198844 -0.000366520 0.000338600 41 8 -0.000325745 -0.000931480 0.000194873 42 6 0.000069455 0.000420174 0.000058738 43 1 0.000005510 0.000033908 -0.000041696 44 1 -0.000050522 -0.000089745 -0.000023560 45 1 -0.000009839 -0.000059357 0.000009208 46 1 -0.000033242 -0.000166387 -0.000032016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155818 RMS 0.000288047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017102 RMS 0.000202693 Search for a local minimum. Step number 22 out of a maximum of 249 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 21 22 DE= -2.30D-04 DEPred=-2.39D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 2.7304D+00 1.0452D+00 Trust test= 9.61D-01 RLast= 3.48D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00086 0.00126 0.00642 0.01019 0.01297 Eigenvalues --- 0.01525 0.01526 0.01804 0.01922 0.02130 Eigenvalues --- 0.02253 0.02393 0.02586 0.02673 0.02693 Eigenvalues --- 0.02727 0.02752 0.02764 0.02767 0.02785 Eigenvalues --- 0.02799 0.02804 0.02830 0.02831 0.02843 Eigenvalues --- 0.02869 0.02869 0.02874 0.02876 0.02887 Eigenvalues --- 0.02888 0.02901 0.02903 0.04139 0.04328 Eigenvalues --- 0.05118 0.05384 0.05707 0.06112 0.06456 Eigenvalues --- 0.06702 0.10320 0.10381 0.10758 0.10761 Eigenvalues --- 0.12719 0.15133 0.15463 0.15843 0.15903 Eigenvalues --- 0.15950 0.15982 0.15991 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16002 0.16019 Eigenvalues --- 0.16028 0.16049 0.16126 0.16411 0.16468 Eigenvalues --- 0.17641 0.21116 0.21980 0.21995 0.22026 Eigenvalues --- 0.22055 0.22399 0.23014 0.23283 0.23774 Eigenvalues --- 0.24585 0.24708 0.24970 0.25040 0.25180 Eigenvalues --- 0.26263 0.26554 0.27107 0.27401 0.28543 Eigenvalues --- 0.29295 0.30209 0.31739 0.31939 0.31951 Eigenvalues --- 0.31967 0.32041 0.32065 0.32097 0.32348 Eigenvalues --- 0.32841 0.33187 0.33193 0.33198 0.33253 Eigenvalues --- 0.33272 0.33341 0.33458 0.33677 0.33687 Eigenvalues --- 0.33739 0.34306 0.34615 0.36643 0.36849 Eigenvalues --- 0.43684 0.44972 0.48198 0.50044 0.50134 Eigenvalues --- 0.50180 0.51472 0.51796 0.52677 0.53394 Eigenvalues --- 0.53450 0.54617 0.55042 0.55480 0.55670 Eigenvalues --- 0.56371 0.56564 0.57229 0.57331 0.58093 Eigenvalues --- 0.98827 0.99564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 RFO step: Lambda=-8.78166029D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75969 0.50475 -0.26444 Iteration 1 RMS(Cart)= 0.03206459 RMS(Int)= 0.00057586 Iteration 2 RMS(Cart)= 0.00089425 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92075 0.00100 -0.00063 0.00781 0.00717 2.92792 R2 2.88326 -0.00001 -0.00027 -0.00275 -0.00303 2.88023 R3 2.89686 0.00102 -0.00058 0.00705 0.00647 2.90333 R4 2.07204 0.00000 0.00002 0.00001 0.00003 2.07207 R5 2.88023 -0.00035 0.00058 -0.00354 -0.00297 2.87726 R6 2.06936 -0.00022 0.00074 -0.00269 -0.00195 2.06741 R7 2.91005 0.00015 0.00029 -0.00127 -0.00099 2.90906 R8 2.56314 0.00034 0.00067 -0.00035 0.00033 2.56347 R9 2.78811 0.00019 -0.00168 0.00365 0.00197 2.79008 R10 2.05301 -0.00001 -0.00004 -0.00001 -0.00005 2.05296 R11 2.74036 -0.00008 -0.00119 0.00162 0.00045 2.74081 R12 2.56164 0.00049 0.00032 0.00010 0.00043 2.56207 R13 2.05338 -0.00008 0.00014 -0.00059 -0.00045 2.05293 R14 2.78661 0.00076 -0.00212 0.00527 0.00314 2.78975 R15 2.66146 0.00029 0.00064 -0.00017 0.00048 2.66193 R16 2.65894 0.00033 0.00090 -0.00056 0.00034 2.65929 R17 2.63086 0.00013 0.00020 -0.00007 0.00013 2.63099 R18 2.05253 -0.00001 -0.00002 0.00005 0.00003 2.05256 R19 2.63898 -0.00000 0.00009 0.00014 0.00023 2.63921 R20 2.05418 -0.00002 0.00027 -0.00044 -0.00018 2.05401 R21 2.63741 0.00008 0.00027 -0.00037 -0.00010 2.63731 R22 2.05347 0.00001 0.00021 -0.00029 -0.00007 2.05340 R23 2.63269 0.00027 -0.00020 0.00114 0.00095 2.63363 R24 2.05396 -0.00001 0.00029 -0.00045 -0.00016 2.05379 R25 2.04951 -0.00029 0.00063 -0.00169 -0.00106 2.04845 R26 2.66007 0.00021 0.00077 -0.00036 0.00041 2.66048 R27 2.66340 0.00034 0.00101 -0.00055 0.00046 2.66386 R28 2.63381 0.00009 -0.00001 0.00048 0.00047 2.63428 R29 2.04951 0.00014 0.00028 0.00019 0.00047 2.04998 R30 2.63636 0.00021 0.00020 0.00007 0.00027 2.63664 R31 2.05417 -0.00001 0.00027 -0.00044 -0.00018 2.05399 R32 2.64000 0.00001 0.00005 0.00000 0.00006 2.64006 R33 2.05330 0.00001 0.00026 -0.00032 -0.00006 2.05323 R34 2.62983 0.00020 0.00009 0.00044 0.00052 2.63035 R35 2.05413 -0.00001 0.00029 -0.00045 -0.00016 2.05397 R36 2.05203 -0.00006 -0.00013 0.00006 -0.00007 2.05196 R37 2.29136 0.00014 0.00004 -0.00016 -0.00012 2.29124 R38 2.53914 0.00075 0.00096 0.00056 0.00152 2.54066 R39 2.71937 -0.00005 -0.00029 0.00040 0.00012 2.71948 R40 2.06563 0.00000 0.00046 -0.00064 -0.00019 2.06544 R41 2.05993 -0.00004 0.00061 -0.00105 -0.00043 2.05950 R42 2.06515 0.00001 0.00042 -0.00051 -0.00009 2.06507 R43 2.28832 -0.00026 0.00027 -0.00108 -0.00081 2.28750 R44 2.55375 0.00068 0.00018 0.00203 0.00221 2.55596 R45 2.71842 -0.00029 -0.00032 -0.00041 -0.00073 2.71770 R46 2.06032 -0.00004 0.00048 -0.00086 -0.00038 2.05994 R47 2.06555 0.00005 0.00044 -0.00041 0.00003 2.06558 R48 2.06518 0.00001 0.00047 -0.00058 -0.00012 2.06506 A1 1.93488 -0.00006 0.00171 0.00013 0.00178 1.93666 A2 1.95400 -0.00030 -0.00089 -0.00611 -0.00699 1.94701 A3 1.85267 0.00009 -0.00093 0.00138 0.00046 1.85313 A4 1.94627 0.00033 -0.00183 0.00269 0.00087 1.94714 A5 1.91479 -0.00003 0.00149 0.00346 0.00496 1.91975 A6 1.85693 -0.00004 0.00051 -0.00146 -0.00097 1.85596 A7 1.94320 -0.00006 -0.00025 0.00084 0.00053 1.94373 A8 1.87189 -0.00004 0.00073 -0.00409 -0.00335 1.86854 A9 1.88654 0.00029 0.00262 -0.00218 0.00045 1.88698 A10 1.91755 0.00005 0.00016 0.00130 0.00148 1.91903 A11 2.00623 -0.00017 -0.00243 0.00360 0.00119 2.00742 A12 1.83080 -0.00007 -0.00061 -0.00008 -0.00071 1.83009 A13 2.02808 0.00014 -0.00086 0.00460 0.00369 2.03177 A14 2.10533 -0.00045 -0.00042 -0.00423 -0.00463 2.10070 A15 2.14977 0.00031 0.00130 -0.00038 0.00093 2.15070 A16 2.09806 0.00007 -0.00152 0.00286 0.00133 2.09939 A17 2.13352 -0.00006 0.00139 -0.00185 -0.00051 2.13300 A18 2.05100 -0.00001 0.00029 -0.00111 -0.00083 2.05017 A19 2.13432 0.00011 0.00016 0.00048 0.00060 2.13492 A20 2.05428 -0.00009 0.00082 -0.00293 -0.00212 2.05216 A21 2.09323 -0.00001 -0.00096 0.00253 0.00156 2.09479 A22 2.03623 -0.00010 -0.00013 0.00046 0.00027 2.03651 A23 2.09967 0.00079 -0.00203 0.00534 0.00332 2.10299 A24 2.14726 -0.00069 0.00217 -0.00580 -0.00362 2.14364 A25 2.10368 -0.00025 0.00155 -0.00166 -0.00011 2.10357 A26 2.12262 0.00058 -0.00119 0.00311 0.00192 2.12454 A27 2.05686 -0.00033 -0.00035 -0.00147 -0.00182 2.05504 A28 2.11425 0.00022 -0.00017 0.00141 0.00124 2.11550 A29 2.08220 -0.00002 -0.00037 0.00113 0.00077 2.08296 A30 2.08626 -0.00020 0.00054 -0.00254 -0.00201 2.08425 A31 2.09876 0.00004 0.00015 0.00011 0.00026 2.09902 A32 2.08788 -0.00004 -0.00015 -0.00009 -0.00023 2.08765 A33 2.09643 0.00000 -0.00001 -0.00000 -0.00001 2.09642 A34 2.08326 -0.00009 0.00029 -0.00122 -0.00093 2.08233 A35 2.09997 0.00002 0.00006 0.00008 0.00013 2.10011 A36 2.09993 0.00007 -0.00035 0.00115 0.00080 2.10072 A37 2.10197 0.00010 -0.00038 0.00081 0.00042 2.10239 A38 2.09547 -0.00002 0.00008 0.00015 0.00023 2.09570 A39 2.08574 -0.00009 0.00031 -0.00096 -0.00065 2.08509 A40 2.11117 0.00006 0.00044 0.00038 0.00082 2.11199 A41 2.08944 0.00019 -0.00047 0.00356 0.00309 2.09252 A42 2.08188 -0.00025 0.00018 -0.00418 -0.00400 2.07788 A43 2.12515 -0.00028 -0.00053 -0.00104 -0.00158 2.12357 A44 2.10778 0.00023 0.00112 -0.00056 0.00056 2.10833 A45 2.05015 0.00006 -0.00060 0.00165 0.00105 2.05121 A46 2.11589 -0.00007 0.00023 -0.00097 -0.00073 2.11516 A47 2.09222 -0.00008 -0.00045 0.00078 0.00032 2.09254 A48 2.07460 0.00016 0.00023 0.00023 0.00046 2.07506 A49 2.10186 0.00002 0.00007 -0.00015 -0.00009 2.10177 A50 2.08504 0.00000 -0.00014 0.00036 0.00022 2.08526 A51 2.09628 -0.00002 0.00007 -0.00021 -0.00013 2.09615 A52 2.08035 0.00008 0.00003 0.00057 0.00060 2.08095 A53 2.10175 -0.00005 0.00000 -0.00042 -0.00042 2.10133 A54 2.10104 -0.00003 -0.00004 -0.00014 -0.00018 2.10086 A55 2.10075 -0.00001 0.00007 -0.00016 -0.00009 2.10066 A56 2.09605 0.00001 0.00006 -0.00003 0.00002 2.09607 A57 2.08627 -0.00001 -0.00013 0.00022 0.00009 2.08635 A58 2.11717 -0.00008 0.00017 -0.00088 -0.00071 2.11646 A59 2.08454 0.00001 0.00009 -0.00037 -0.00028 2.08426 A60 2.08095 0.00007 -0.00028 0.00134 0.00106 2.08200 A61 2.15140 0.00064 0.00012 0.00214 0.00217 2.15358 A62 1.97371 -0.00032 0.00060 -0.00203 -0.00152 1.97219 A63 2.15689 -0.00030 -0.00114 0.00142 0.00020 2.15709 A64 2.01474 -0.00004 0.00156 -0.00308 -0.00152 2.01322 A65 1.92904 0.00001 -0.00042 0.00097 0.00055 1.92958 A66 1.84040 -0.00010 0.00207 -0.00395 -0.00188 1.83851 A67 1.92512 0.00009 0.00004 0.00043 0.00047 1.92559 A68 1.93350 0.00001 -0.00045 0.00049 0.00004 1.93355 A69 1.90232 0.00001 -0.00071 0.00142 0.00070 1.90302 A70 1.93318 -0.00002 -0.00047 0.00052 0.00006 1.93324 A71 2.19145 0.00047 0.00102 0.00373 0.00475 2.19621 A72 1.93974 0.00009 -0.00142 -0.00120 -0.00262 1.93712 A73 2.15097 -0.00057 0.00053 -0.00266 -0.00212 2.14884 A74 2.01441 -0.00001 0.00077 -0.00128 -0.00051 2.01390 A75 1.84183 -0.00007 0.00132 -0.00271 -0.00139 1.84044 A76 1.92720 0.00011 -0.00042 0.00164 0.00122 1.92842 A77 1.92694 0.00009 -0.00029 0.00141 0.00112 1.92806 A78 1.93289 -0.00008 0.00007 -0.00125 -0.00118 1.93172 A79 1.93202 -0.00003 -0.00005 -0.00027 -0.00032 1.93170 A80 1.90268 -0.00002 -0.00059 0.00110 0.00051 1.90319 D1 -0.89776 -0.00004 0.00141 0.00638 0.00779 -0.88997 D2 -2.99603 -0.00004 0.00090 0.00689 0.00780 -2.98823 D3 1.32155 -0.00008 0.00003 0.00999 0.01002 1.33157 D4 1.28778 0.00012 -0.00037 0.00543 0.00505 1.29283 D5 -0.81049 0.00012 -0.00088 0.00593 0.00506 -0.80543 D6 -2.77610 0.00008 -0.00174 0.00904 0.00729 -2.76882 D7 -2.97617 -0.00003 -0.00077 0.00134 0.00058 -2.97559 D8 1.20875 -0.00003 -0.00127 0.00185 0.00059 1.20933 D9 -0.75686 -0.00007 -0.00214 0.00495 0.00281 -0.75405 D10 0.60392 0.00001 -0.00241 0.00392 0.00150 0.60542 D11 -2.54288 0.00005 -0.00785 0.00534 -0.00252 -2.54540 D12 -1.58596 0.00020 -0.00116 0.00981 0.00866 -1.57730 D13 1.55042 0.00025 -0.00660 0.01123 0.00463 1.55505 D14 2.64452 0.00007 -0.00161 0.00779 0.00618 2.65070 D15 -0.50228 0.00011 -0.00705 0.00921 0.00215 -0.50013 D16 -2.40210 0.00005 0.05228 0.01208 0.06438 -2.33771 D17 0.78687 0.00003 0.04922 0.01501 0.06425 0.85112 D18 -0.22286 -0.00001 0.05245 0.00966 0.06210 -0.16076 D19 2.96611 -0.00003 0.04939 0.01259 0.06196 3.02807 D20 1.86444 0.00012 0.05354 0.01446 0.06800 1.93244 D21 -1.22978 0.00010 0.05048 0.01739 0.06786 -1.16191 D22 0.63480 -0.00000 0.00227 -0.01493 -0.01266 0.62215 D23 -2.51030 -0.00001 0.00222 -0.01647 -0.01424 -2.52454 D24 2.70591 -0.00006 0.00312 -0.01865 -0.01555 2.69036 D25 -0.43919 -0.00006 0.00307 -0.02020 -0.01713 -0.45632 D26 -1.51765 -0.00022 0.00085 -0.01545 -0.01461 -1.53226 D27 1.62043 -0.00022 0.00080 -0.01700 -0.01619 1.60424 D28 0.69174 -0.00020 0.03557 -0.01986 0.01572 0.70747 D29 -2.50056 0.00014 0.02691 0.01279 0.03973 -2.46083 D30 2.87410 -0.00016 0.03555 -0.01788 0.01764 2.89174 D31 -0.31821 0.00017 0.02689 0.01477 0.04165 -0.27656 D32 -1.30122 -0.00025 0.03389 -0.01420 0.01969 -1.28153 D33 1.78966 0.00009 0.02524 0.01846 0.04369 1.83335 D34 3.05661 0.00003 -0.00293 0.01032 0.00741 3.06403 D35 -0.04653 -0.00003 -0.00589 0.01354 0.00767 -0.03886 D36 -0.08137 0.00003 -0.00287 0.01192 0.00906 -0.07231 D37 3.09867 -0.00003 -0.00584 0.01513 0.00931 3.10798 D38 -0.43370 -0.00010 -0.00615 0.00529 -0.00087 -0.43457 D39 2.69178 -0.00009 -0.00738 0.00934 0.00195 2.69373 D40 2.70413 -0.00011 -0.00622 0.00365 -0.00256 2.70157 D41 -0.45357 -0.00010 -0.00745 0.00770 0.00026 -0.45331 D42 -0.29721 -0.00004 0.00507 -0.00404 0.00106 -0.29614 D43 2.90045 -0.00005 0.00609 -0.00580 0.00032 2.90077 D44 2.88185 -0.00010 0.00223 -0.00099 0.00127 2.88311 D45 -0.20368 -0.00011 0.00325 -0.00275 0.00052 -0.20316 D46 -0.01806 -0.00006 -0.00023 -0.00611 -0.00634 -0.02440 D47 3.12890 -0.00011 0.00537 -0.00761 -0.00223 3.12666 D48 3.06625 -0.00006 -0.00122 -0.00448 -0.00569 3.06056 D49 -0.06998 -0.00011 0.00437 -0.00598 -0.00158 -0.07156 D50 2.60003 0.00006 -0.00122 0.01785 0.01661 2.61663 D51 -0.53445 0.00014 -0.00185 0.02068 0.01880 -0.51564 D52 -0.54712 0.00012 -0.00707 0.01939 0.01234 -0.53478 D53 2.60159 0.00019 -0.00770 0.02221 0.01454 2.61613 D54 3.13361 0.00003 -0.00197 0.00355 0.00157 3.13518 D55 -0.04137 0.00004 -0.00195 0.00361 0.00165 -0.03972 D56 -0.01484 -0.00003 -0.00138 0.00084 -0.00053 -0.01537 D57 3.09336 -0.00003 -0.00135 0.00091 -0.00044 3.09292 D58 -3.13422 -0.00003 0.00201 -0.00299 -0.00099 -3.13521 D59 -0.03298 -0.00009 0.00632 -0.01022 -0.00391 -0.03689 D60 0.01431 0.00004 0.00138 -0.00024 0.00114 0.01545 D61 3.11555 -0.00001 0.00569 -0.00747 -0.00178 3.11377 D62 0.00735 0.00001 0.00034 -0.00042 -0.00009 0.00727 D63 3.13285 0.00002 -0.00011 0.00088 0.00077 3.13362 D64 -3.10077 0.00000 0.00033 -0.00056 -0.00023 -3.10100 D65 0.02473 0.00001 -0.00012 0.00075 0.00063 0.02536 D66 0.00110 0.00001 0.00074 -0.00061 0.00013 0.00123 D67 3.13544 -0.00001 0.00021 -0.00062 -0.00041 3.13503 D68 -3.12432 0.00000 0.00120 -0.00192 -0.00073 -3.12505 D69 0.01002 -0.00002 0.00066 -0.00193 -0.00127 0.00875 D70 -0.00160 -0.00001 -0.00074 0.00122 0.00047 -0.00113 D71 -3.13750 -0.00001 -0.00103 0.00105 0.00002 -3.13748 D72 -3.13594 0.00001 -0.00021 0.00123 0.00102 -3.13492 D73 0.01134 0.00001 -0.00050 0.00107 0.00057 0.01192 D74 -0.00633 -0.00002 -0.00034 -0.00080 -0.00114 -0.00747 D75 -3.10774 0.00002 -0.00463 0.00622 0.00159 -3.10615 D76 3.12960 -0.00002 -0.00006 -0.00063 -0.00069 3.12891 D77 0.02818 0.00003 -0.00434 0.00639 0.00204 0.03023 D78 -3.13756 -0.00000 0.00029 0.00061 0.00089 -3.13666 D79 -0.02909 0.00001 0.00059 0.00210 0.00269 -0.02640 D80 0.01963 -0.00002 0.00146 -0.00330 -0.00184 0.01780 D81 3.12810 -0.00000 0.00176 -0.00180 -0.00004 3.12806 D82 3.13573 0.00001 -0.00040 -0.00018 -0.00059 3.13514 D83 -0.04097 0.00004 -0.00121 0.00290 0.00168 -0.03929 D84 -0.02129 0.00001 -0.00158 0.00368 0.00210 -0.01920 D85 3.08519 0.00004 -0.00239 0.00676 0.00436 3.08955 D86 -0.00704 0.00000 -0.00045 0.00083 0.00038 -0.00666 D87 3.13158 0.00001 -0.00035 0.00123 0.00089 3.13246 D88 -3.11584 -0.00000 -0.00074 -0.00066 -0.00140 -3.11723 D89 0.02278 -0.00000 -0.00063 -0.00026 -0.00089 0.02189 D90 -0.00463 0.00001 -0.00050 0.00140 0.00090 -0.00373 D91 -3.13597 -0.00000 0.00033 -0.00041 -0.00008 -3.13605 D92 3.13996 0.00001 -0.00061 0.00099 0.00039 3.14034 D93 0.00862 -0.00000 0.00022 -0.00082 -0.00060 0.00802 D94 0.00300 -0.00001 0.00038 -0.00103 -0.00064 0.00235 D95 -3.12196 -0.00002 0.00105 -0.00274 -0.00169 -3.12366 D96 3.13434 -0.00000 -0.00044 0.00078 0.00034 3.13468 D97 0.00938 -0.00001 0.00022 -0.00093 -0.00071 0.00867 D98 0.01034 -0.00000 0.00069 -0.00159 -0.00090 0.00945 D99 -3.09621 -0.00003 0.00149 -0.00463 -0.00314 -3.09935 D100 3.13540 0.00000 0.00003 0.00012 0.00014 3.13554 D101 0.02884 -0.00002 0.00083 -0.00292 -0.00209 0.02675 D102 -3.10028 -0.00029 0.00734 -0.03024 -0.02289 -3.12317 D103 -0.00959 0.00008 -0.00132 0.00256 0.00123 -0.00835 D104 1.04661 0.00003 0.00019 -0.00003 0.00016 1.04677 D105 3.13699 -0.00001 0.00065 -0.00126 -0.00061 3.13638 D106 -1.05829 -0.00004 0.00133 -0.00272 -0.00139 -1.05967 D107 3.10755 0.00001 0.00796 -0.00741 0.00055 3.10810 D108 0.01203 -0.00005 0.00495 -0.00476 0.00020 0.01223 D109 3.13615 0.00001 0.00061 -0.00010 0.00052 3.13667 D110 -1.05752 -0.00006 0.00125 -0.00230 -0.00105 -1.05857 D111 1.04782 0.00005 0.00005 0.00107 0.00112 1.04894 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.190249 0.001800 NO RMS Displacement 0.032247 0.001200 NO Predicted change in Energy=-4.445006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059081 0.081721 -0.212678 2 6 0 -0.004899 0.211094 1.329975 3 6 0 1.380578 0.109293 1.953141 4 6 0 2.401511 0.656280 1.246977 5 1 0 3.403934 0.683519 1.664854 6 6 0 2.202821 1.263519 -0.055085 7 6 0 1.091075 1.038630 -0.797788 8 6 0 0.869118 1.665154 -2.115963 9 6 0 1.398923 2.938835 -2.401089 10 6 0 1.204743 3.539689 -3.641918 11 6 0 0.466847 2.887361 -4.632117 12 6 0 -0.074047 1.629144 -4.363718 13 6 0 0.119810 1.027130 -3.121831 14 1 0 -0.282159 0.035349 -2.949109 15 1 0 -0.647126 1.108679 -5.126525 16 1 0 0.309519 3.358007 -5.598794 17 1 0 1.618884 4.526591 -3.831486 18 1 0 1.942568 3.474412 -1.628196 19 1 0 3.007347 1.875852 -0.452543 20 6 0 1.563932 -0.550799 3.261024 21 6 0 0.516296 -0.640153 4.197273 22 6 0 0.702215 -1.260593 5.431666 23 6 0 1.937881 -1.816961 5.763784 24 6 0 2.986234 -1.749184 4.842841 25 6 0 2.800384 -1.131167 3.609567 26 1 0 3.614726 -1.123070 2.891341 27 1 0 3.949761 -2.192635 5.080224 28 1 0 2.080855 -2.304980 6.723957 29 1 0 -0.123484 -1.306347 6.137027 30 1 0 -0.447778 -0.195771 3.973924 31 1 0 -0.638824 -0.602733 1.694279 32 6 0 -0.779082 1.497284 1.670761 33 8 0 -1.770894 1.857225 1.073394 34 8 0 -0.260184 2.160648 2.718743 35 6 0 -0.959905 3.360137 3.096356 36 1 0 -1.993229 3.131759 3.369670 37 1 0 -0.412288 3.756334 3.951280 38 1 0 -0.959522 4.075808 2.270526 39 6 0 0.323202 -1.368106 -0.647071 40 8 0 1.124941 -1.722949 -1.481695 41 8 0 -0.509194 -2.223696 -0.011075 42 6 0 -0.371988 -3.606723 -0.380763 43 1 0 -1.104065 -4.142788 0.223356 44 1 0 -0.578274 -3.740370 -1.445828 45 1 0 0.639204 -3.961158 -0.166187 46 1 0 -0.941095 0.337161 -0.582400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549390 0.000000 3 C 2.537300 1.522579 0.000000 4 C 2.819165 2.448651 1.356528 0.000000 5 H 3.882697 3.457669 2.122926 1.086377 0.000000 6 C 2.452979 2.810697 2.457904 1.450372 2.176525 7 C 1.524153 2.532459 2.918063 2.458556 3.397062 8 C 2.604978 3.840922 4.386331 3.830851 4.656553 9 C 3.840237 4.830334 5.192876 4.418554 5.063439 10 C 5.002976 6.104302 6.565304 5.800654 6.415293 11 C 5.250650 6.552212 7.205428 6.579087 7.289393 12 C 4.432084 5.868030 6.657972 6.209247 7.023834 13 C 3.059518 4.527697 5.309171 4.942688 5.815144 14 H 2.758015 4.291656 5.177085 5.019439 5.941049 15 H 5.069444 6.550153 7.431826 7.079575 7.919261 16 H 6.309279 7.616413 8.290539 7.651165 8.335999 17 H 5.940170 6.921045 7.282254 6.432930 6.940127 18 H 4.130565 4.815874 4.946295 4.052050 4.557286 19 H 3.459583 3.875876 3.399180 2.177787 2.462176 20 C 3.838133 2.602050 1.476448 2.492983 2.730733 21 C 4.491973 3.036061 2.518885 3.733500 4.062475 22 C 5.837298 4.414719 3.799592 4.906489 5.026701 23 C 6.546220 5.248435 4.306048 5.170438 5.020253 24 C 6.121987 5.012963 3.792418 4.365593 4.023943 25 C 4.857510 3.855881 2.509649 2.989298 2.727501 26 H 4.871250 4.161676 2.718521 2.709596 2.193733 27 H 6.951612 5.956645 4.655988 5.020676 4.498326 28 H 7.609259 6.306825 5.392567 6.234516 6.022971 29 H 6.502217 5.042265 4.665956 5.842953 6.033455 30 H 4.226292 2.711484 2.742173 4.034932 4.576094 31 H 2.142903 1.094026 2.156844 3.320969 4.242547 32 C 2.500735 1.539409 2.582710 3.317085 4.261440 33 O 2.855732 2.427822 3.709581 4.345269 5.339125 34 O 3.607922 2.407200 2.736111 3.393205 4.088809 35 C 4.768234 3.734784 4.165668 4.693630 5.315692 36 H 5.133023 4.079717 4.745990 5.472436 6.166818 37 H 5.573465 4.427858 4.528557 4.984080 5.406800 38 H 4.812129 4.090472 4.616280 4.902792 5.560056 39 C 1.536378 2.551516 3.172043 3.464813 4.364066 40 O 2.450162 3.594795 3.901354 3.838752 4.570084 41 O 2.382967 2.825054 3.587788 4.283592 5.154921 42 C 3.717350 4.199655 4.725185 5.339947 6.070281 43 H 4.403353 4.624831 5.219752 6.030583 6.759676 44 H 4.066357 4.862911 5.496362 5.954901 6.716034 45 H 4.084553 4.478957 4.648630 5.140379 5.706966 46 H 1.096492 2.132963 3.445440 3.823803 4.904018 6 7 8 9 10 6 C 0.000000 7 C 1.355789 0.000000 8 C 2.487428 1.476273 0.000000 9 C 2.992770 2.505219 1.408635 0.000000 10 C 4.363769 3.789101 2.440300 1.392260 0.000000 11 C 5.157489 4.302272 2.826065 2.418450 1.396609 12 C 4.886935 3.797640 2.437880 2.781518 2.409664 13 C 3.714801 2.518861 1.407234 2.410439 2.785772 14 H 4.007356 2.742357 2.162368 3.399499 3.869271 15 H 5.819423 4.665213 3.416452 3.868306 3.397541 16 H 6.221269 5.388877 3.912673 3.404089 2.159583 17 H 5.024920 4.652717 3.419501 2.148345 1.086934 18 H 2.725887 2.710655 2.159543 1.086166 2.145629 19 H 1.086364 2.119489 2.717238 2.741130 4.023661 20 C 3.833602 4.384499 5.857064 6.653142 8.031918 21 C 4.954885 5.300879 6.730221 7.558212 8.910553 22 C 6.223134 6.651597 8.096577 8.914743 10.277411 23 C 6.589294 7.205950 8.680887 9.464314 10.848891 24 C 5.803430 6.571167 8.035225 8.773347 10.155640 25 C 4.418289 5.201398 6.658145 7.393037 8.771944 26 H 4.046073 4.965021 6.354971 7.029842 8.380502 27 H 6.431811 7.291378 8.726856 9.423843 10.792147 28 H 7.661884 8.290720 9.765984 10.546520 11.932271 29 H 7.096348 7.420629 8.827623 9.656020 10.994363 30 H 5.038662 5.163434 6.502613 7.340085 8.642079 31 H 3.823365 3.449206 4.683497 5.785081 7.002385 32 C 3.453250 3.130748 4.133282 4.837534 6.027565 33 O 4.173292 3.516004 4.144702 4.825935 5.824025 34 O 3.816459 3.930753 4.989511 5.437913 6.671265 35 C 4.932567 4.975969 5.778110 5.996955 7.079709 36 H 5.729407 5.591227 6.358941 6.696684 7.717240 37 H 5.394801 5.674474 6.544193 6.655928 7.766491 38 H 4.828856 4.779535 5.328833 5.355274 6.318898 39 C 3.287684 2.530756 3.414138 4.773206 5.816586 40 O 3.480810 2.845206 3.456441 4.759473 5.689313 41 O 4.417877 3.717869 4.631787 6.000400 7.024045 42 C 5.518602 4.888126 5.687175 7.075463 8.012017 43 H 6.343594 5.719133 6.564911 7.956259 8.904572 44 H 5.891312 5.103482 5.635931 7.030904 7.810328 45 H 5.454768 5.059742 5.959016 7.292590 8.286329 46 H 3.319700 2.160594 2.718870 3.943605 4.921530 11 12 13 14 15 11 C 0.000000 12 C 1.395605 0.000000 13 C 2.421128 1.393659 0.000000 14 H 3.395217 2.141171 1.083993 0.000000 15 H 2.156174 1.086821 2.147939 2.454869 0.000000 16 H 1.086611 2.159051 3.406512 4.290800 2.489515 17 H 2.157609 3.397718 3.872604 4.956189 4.300472 18 H 3.397929 3.867147 3.397437 4.303646 4.953939 19 H 4.994610 4.985292 4.022847 4.521188 5.982461 20 C 8.679067 8.097642 6.731729 6.505180 8.831400 21 C 9.508098 8.876304 7.517068 7.222507 9.557467 22 C 10.887637 10.242202 8.873284 8.537320 10.904567 23 C 11.505188 10.885302 9.505177 9.180095 11.568945 24 C 10.845262 10.273225 8.908440 8.636054 10.988947 25 C 9.461465 8.913750 7.560122 7.340236 9.655131 26 H 9.088186 8.591717 7.279838 7.116073 9.350416 27 H 11.500723 10.953770 9.607763 9.345761 11.670809 28 H 12.590704 11.960663 10.577721 10.228840 12.630474 29 H 11.571955 10.903449 9.551479 9.186032 11.531442 30 H 9.187283 8.543199 7.222698 6.928869 9.195624 31 H 7.309347 6.480708 5.140709 4.700575 7.032238 32 C 6.573501 6.076956 4.898773 4.871076 6.809664 33 O 6.214622 5.700307 4.675867 4.660053 6.345249 34 O 7.422387 7.104815 5.961675 6.053257 7.924936 35 C 7.873273 7.709331 6.728637 6.932618 8.531276 36 H 8.374981 8.108415 7.143807 7.241718 8.836865 37 H 8.671948 8.589442 7.600037 7.840792 9.458952 38 H 7.147966 7.126249 6.287838 6.635414 7.976078 39 C 5.831829 4.791115 3.450067 2.763245 5.209752 40 O 5.622562 4.580410 3.356079 2.687907 4.943999 41 O 6.959137 5.829171 4.543162 3.713068 6.106683 42 C 7.807098 6.585363 5.406285 4.457484 6.695743 43 H 8.687139 7.444286 6.278232 5.310075 7.510522 44 H 7.427754 6.131885 5.101506 4.074750 6.088148 45 H 8.177802 7.027053 5.821393 4.956373 7.208526 46 H 4.988590 4.088931 2.837303 2.475197 4.618521 16 17 18 19 20 16 H 0.000000 17 H 2.490664 0.000000 18 H 4.294886 2.462994 0.000000 19 H 5.996579 4.513480 2.251956 0.000000 20 C 9.764665 8.722763 6.344301 4.665046 0.000000 21 C 10.582578 9.611031 7.273238 5.844348 1.407867 22 C 11.964812 10.960737 8.590716 7.055128 2.440912 23 C 12.591269 11.507025 9.090656 7.309128 2.829632 24 C 11.927948 10.793468 8.381499 6.417354 2.441560 25 C 10.542817 9.422071 7.027187 5.058234 1.409653 26 H 10.153169 9.005468 6.660268 4.532549 2.160998 27 H 12.573878 11.401735 9.008171 6.931973 3.420131 28 H 13.676887 12.581778 10.157704 8.357026 3.916154 29 H 12.636185 11.680337 9.350022 7.959329 3.419009 30 H 10.239129 9.353941 7.111100 5.985241 2.163619 31 H 8.353187 7.870279 5.858800 4.903753 2.703613 32 C 7.582464 6.723218 4.711638 4.357611 3.494753 33 O 7.148326 6.532531 4.868643 5.016016 4.658902 34 O 8.422568 7.213465 5.047175 4.562337 3.312615 35 C 8.787325 7.483700 5.546062 5.526018 4.657499 36 H 9.262137 8.176158 6.370760 6.418128 5.121175 37 H 9.585592 8.080247 6.062621 5.884196 4.788872 38 H 8.003243 6.639724 4.897330 5.290648 5.362313 39 C 6.845136 6.823983 5.199513 4.214942 4.180982 40 O 6.590260 6.694942 5.263320 4.189746 4.905103 41 O 7.940296 8.043049 6.410511 5.419156 4.219368 42 C 8.729247 9.056592 7.553524 6.440783 5.133134 43 H 9.599874 9.950595 8.410229 7.320149 5.408144 44 H 8.271774 8.880400 7.644670 6.736857 6.075925 45 H 9.120969 9.297100 7.689208 6.305615 4.922544 46 H 5.987801 5.887392 4.387659 4.239649 4.672851 21 22 23 24 25 21 C 0.000000 22 C 1.394001 0.000000 23 C 2.420690 1.395248 0.000000 24 C 2.783398 2.408771 1.397059 0.000000 25 C 2.409056 2.781925 2.419686 1.391924 0.000000 26 H 3.396901 3.867154 3.397680 2.143683 1.085848 27 H 3.870205 3.396876 2.157787 1.086914 2.147234 28 H 3.406409 2.159029 1.086524 2.160374 3.405140 29 H 2.148436 1.086926 2.156215 3.397259 3.868818 30 H 1.084803 2.140407 3.394588 3.867887 3.399747 31 H 2.756934 4.024827 4.967357 4.936481 3.971867 32 C 3.553858 4.893316 5.926125 5.897394 4.845648 33 O 4.607250 5.901829 7.018149 7.060112 6.021565 34 O 3.260898 4.471136 5.470388 5.507977 4.582215 35 C 4.403806 5.437597 6.504974 6.687854 5.880049 36 H 4.605427 5.550676 6.758346 7.126632 6.419409 37 H 4.500208 5.348198 6.314276 6.531123 5.858813 38 H 5.303837 6.421165 7.437912 7.491084 6.560680 39 C 4.902537 6.091490 6.626291 6.113599 4.930674 40 O 5.813224 6.941688 7.291549 6.592789 5.392427 41 O 4.611879 5.658490 6.285110 6.000307 5.025533 42 C 5.527024 6.359447 6.803984 6.481832 5.667015 43 H 5.539498 6.220626 6.734928 6.618122 5.981724 44 H 6.531004 7.422187 7.874582 7.497860 6.616668 45 H 5.484885 6.215543 6.438066 5.957495 5.189978 46 H 5.091601 6.436014 7.294025 7.014983 5.807516 26 27 28 29 30 26 H 0.000000 27 H 2.459152 0.000000 28 H 4.294021 2.491442 0.000000 29 H 4.954017 4.300426 2.490154 0.000000 30 H 4.305323 4.954766 4.290154 2.453072 0.000000 31 H 4.449315 5.920095 5.965900 4.527544 2.323553 32 C 5.259432 6.899413 6.940550 5.313915 2.877631 33 O 6.418099 8.073533 8.005546 6.193749 3.791899 34 O 5.082079 6.500100 6.439257 4.870668 2.676450 35 C 6.408465 7.672928 7.382361 5.632171 3.698227 36 H 7.055602 8.160533 7.576775 5.554367 3.718333 37 H 6.414740 7.462722 7.116391 5.521923 3.952329 38 H 6.952517 8.443272 8.354124 6.679550 4.627076 39 C 4.838857 6.828886 7.635386 6.799068 4.829324 40 O 5.067774 7.159539 8.281622 7.731562 5.879583 41 O 5.161600 6.767907 7.216343 6.228118 4.471741 42 C 5.724429 7.106303 7.628107 6.916290 5.532055 43 H 6.205146 7.275536 7.468539 6.631624 5.484197 44 H 6.575906 8.092462 8.710723 7.976903 6.477261 45 H 5.124154 6.450759 7.231553 6.881876 5.700893 46 H 5.912246 7.898458 8.336422 6.965651 4.613833 31 32 33 34 35 31 H 0.000000 32 C 2.104828 0.000000 33 O 2.778214 1.212474 0.000000 34 O 2.971393 1.344461 2.254215 0.000000 35 C 4.215834 2.352709 2.647418 1.439088 0.000000 36 H 4.311355 2.651783 2.635669 2.090504 1.092985 37 H 4.913943 3.230883 3.706028 2.022002 1.089839 38 H 4.724792 2.653500 2.648313 2.087537 1.092785 39 C 2.644468 3.846796 4.212838 4.911329 6.165703 40 O 3.801653 4.892155 5.266117 5.885965 7.151426 41 O 2.356386 4.092323 4.407026 5.170725 6.406127 42 C 3.660731 5.515919 5.824623 6.548436 7.808530 43 H 3.861613 5.831896 6.096506 6.831721 8.035472 44 H 4.439448 6.098071 6.253150 7.229582 8.437670 45 H 4.046443 5.931315 6.418622 6.827022 8.173292 46 H 2.481538 2.539462 2.396000 3.832270 4.761511 36 37 38 39 40 36 H 0.000000 37 H 1.796590 0.000000 38 H 1.779858 1.796235 0.000000 39 C 6.461335 6.924280 6.308245 0.000000 40 O 7.538363 7.867835 7.214550 1.210494 0.000000 41 O 6.504821 7.174288 6.715077 1.352556 2.254743 42 C 7.880438 8.542998 8.148363 2.359156 2.646026 43 H 7.975521 8.761969 8.470958 3.239382 3.705576 44 H 8.509833 9.238879 8.663098 2.660509 2.640495 45 H 8.351135 8.810156 8.549054 2.656129 2.641227 46 H 4.953344 5.703036 4.702873 2.123809 3.053078 41 42 43 44 45 41 O 0.000000 42 C 1.438143 0.000000 43 H 2.022806 1.090074 0.000000 44 H 2.088920 1.093060 1.795709 0.000000 45 H 2.088456 1.092784 1.795473 1.780023 0.000000 46 H 2.659124 3.989832 4.554750 4.183707 4.598491 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.754879 0.508179 0.581403 2 6 0 -0.620321 -0.194378 0.707294 3 6 0 -1.375933 -0.175579 -0.614425 4 6 0 -0.627597 -0.299098 -1.739105 5 1 0 -1.107106 -0.366056 -2.711630 6 6 0 0.819069 -0.394456 -1.698561 7 6 0 1.538812 -0.036672 -0.606717 8 6 0 3.009780 -0.146417 -0.546798 9 6 0 3.682197 -1.152139 -1.268346 10 6 0 5.069375 -1.263975 -1.228117 11 6 0 5.824948 -0.377661 -0.457355 12 6 0 5.174769 0.618809 0.272048 13 6 0 3.786223 0.731281 0.232361 14 1 0 3.307206 1.534027 0.781162 15 1 0 5.750790 1.317575 0.872968 16 1 0 6.907181 -0.467821 -0.420401 17 1 0 5.560978 -2.054552 -1.789134 18 1 0 3.105329 -1.871937 -1.841818 19 1 0 1.327331 -0.718083 -2.602509 20 6 0 -2.845615 -0.035484 -0.631915 21 6 0 -3.638150 -0.422245 0.465533 22 6 0 -5.025635 -0.290915 0.435942 23 6 0 -5.661446 0.238003 -0.687761 24 6 0 -4.890994 0.638993 -1.782012 25 6 0 -3.505432 0.509482 -1.752083 26 1 0 -2.920491 0.863045 -2.595828 27 1 0 -5.370271 1.068339 -2.657991 28 1 0 -6.742497 0.344950 -0.708378 29 1 0 -5.611174 -0.606298 1.295643 30 1 0 -3.171476 -0.857752 1.342658 31 1 0 -1.188464 0.346565 1.469849 32 6 0 -0.389854 -1.593933 1.305551 33 8 0 0.395383 -1.815170 2.202518 34 8 0 -1.172567 -2.536935 0.752667 35 6 0 -1.015294 -3.861944 1.291733 36 1 0 -1.245800 -3.871487 2.360092 37 1 0 -1.719147 -4.483611 0.738679 38 1 0 0.009355 -4.212317 1.145055 39 6 0 0.603787 2.035238 0.505778 40 8 0 1.166034 2.764964 -0.279507 41 8 0 -0.210872 2.490544 1.484775 42 6 0 -0.384672 3.917481 1.528384 43 1 0 -1.064037 4.101963 2.360665 44 1 0 0.574269 4.414811 1.695344 45 1 0 -0.815374 4.278826 0.591313 46 1 0 1.292197 0.297170 1.513636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3385215 0.1346340 0.1179549 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.2446415690 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.005939 -0.000879 0.001303 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27735464 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050686 -0.000368848 -0.000256988 2 6 -0.000146330 -0.000085933 -0.000598845 3 6 0.000119973 -0.000345533 0.000598591 4 6 -0.000240011 0.000254216 -0.000392541 5 1 -0.000080564 0.000010011 0.000093798 6 6 0.000316775 -0.000331144 0.000557490 7 6 -0.000127348 0.000087631 -0.000404769 8 6 -0.000007604 -0.000290494 0.000465792 9 6 0.000045964 0.000241906 -0.000070392 10 6 -0.000012387 -0.000113619 0.000017460 11 6 0.000002860 0.000002366 0.000051807 12 6 0.000007348 -0.000013963 0.000056498 13 6 0.000235736 0.000210165 -0.000182614 14 1 -0.000209669 -0.000348282 0.000294640 15 1 -0.000025814 -0.000033464 -0.000019629 16 1 -0.000015894 -0.000016572 -0.000014977 17 1 0.000026050 0.000036989 0.000028046 18 1 -0.000065978 -0.000017551 -0.000022130 19 1 -0.000046580 0.000061414 -0.000053813 20 6 0.000142111 0.000309049 -0.000307233 21 6 0.000007945 -0.000182166 0.000208739 22 6 -0.000016434 0.000040642 -0.000176355 23 6 0.000083835 0.000022118 -0.000031072 24 6 -0.000055170 0.000050586 -0.000011956 25 6 -0.000075786 -0.000098422 0.000065305 26 1 -0.000021821 -0.000061796 0.000042144 27 1 0.000034081 -0.000029701 -0.000003933 28 1 -0.000001188 -0.000026922 0.000021273 29 1 -0.000025915 0.000012660 0.000033705 30 1 0.000092827 -0.000036724 0.000005540 31 1 -0.000110519 -0.000594025 0.000118769 32 6 0.001004537 0.000868212 -0.001244380 33 8 -0.000256410 -0.000199120 0.000474139 34 8 -0.000625222 0.000221241 0.000254582 35 6 0.000152538 -0.000198615 0.000206988 36 1 -0.000044992 0.000021365 0.000003463 37 1 -0.000026571 0.000167623 0.000124712 38 1 -0.000003256 -0.000006800 -0.000057962 39 6 0.000049933 0.000213334 -0.000759927 40 8 -0.000044425 0.000455113 0.000142182 41 8 -0.000114323 0.000050651 0.000325604 42 6 -0.000080218 0.000317435 0.000256134 43 1 -0.000066802 -0.000159476 0.000046208 44 1 0.000038448 0.000035756 -0.000062950 45 1 0.000068886 -0.000038790 -0.000033423 46 1 0.000168071 -0.000092526 0.000212277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244380 RMS 0.000258332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826625 RMS 0.000191957 Search for a local minimum. Step number 23 out of a maximum of 249 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 21 22 23 DE= 9.10D-06 DEPred=-4.45D-05 R=-2.05D-01 Trust test=-2.05D-01 RLast= 1.89D-01 DXMaxT set to 8.12D-01 ITU= -1 1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00101 0.00123 0.00642 0.01040 0.01327 Eigenvalues --- 0.01525 0.01527 0.01796 0.01898 0.02160 Eigenvalues --- 0.02264 0.02314 0.02592 0.02685 0.02701 Eigenvalues --- 0.02739 0.02754 0.02765 0.02769 0.02786 Eigenvalues --- 0.02802 0.02809 0.02830 0.02832 0.02845 Eigenvalues --- 0.02869 0.02869 0.02874 0.02876 0.02888 Eigenvalues --- 0.02889 0.02901 0.02903 0.04261 0.04583 Eigenvalues --- 0.05212 0.05635 0.05714 0.06101 0.06465 Eigenvalues --- 0.06735 0.10310 0.10391 0.10763 0.10770 Eigenvalues --- 0.12687 0.15192 0.15502 0.15806 0.15901 Eigenvalues --- 0.15955 0.15985 0.15994 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16022 Eigenvalues --- 0.16030 0.16059 0.16125 0.16426 0.16546 Eigenvalues --- 0.17583 0.21097 0.21977 0.21996 0.22029 Eigenvalues --- 0.22065 0.22560 0.23029 0.23298 0.23793 Eigenvalues --- 0.24596 0.24732 0.25037 0.25071 0.25309 Eigenvalues --- 0.26103 0.26645 0.27105 0.27453 0.28588 Eigenvalues --- 0.29403 0.30729 0.31938 0.31944 0.31959 Eigenvalues --- 0.32012 0.32059 0.32085 0.32282 0.32623 Eigenvalues --- 0.32886 0.33187 0.33193 0.33198 0.33254 Eigenvalues --- 0.33273 0.33371 0.33677 0.33685 0.33737 Eigenvalues --- 0.33836 0.34357 0.34885 0.36811 0.38151 Eigenvalues --- 0.43728 0.44944 0.48182 0.50051 0.50134 Eigenvalues --- 0.50193 0.51437 0.51644 0.52822 0.53306 Eigenvalues --- 0.53553 0.54584 0.55062 0.55543 0.55678 Eigenvalues --- 0.56371 0.56562 0.57215 0.57331 0.58067 Eigenvalues --- 0.98584 0.99568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 RFO step: Lambda=-7.85087475D-05. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48390 0.22044 0.10858 0.18708 Iteration 1 RMS(Cart)= 0.03608250 RMS(Int)= 0.00072304 Iteration 2 RMS(Cart)= 0.00127313 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92792 -0.00036 -0.00341 0.00114 -0.00227 2.92565 R2 2.88023 -0.00046 0.00206 -0.00116 0.00091 2.88114 R3 2.90333 -0.00083 -0.00252 0.00006 -0.00247 2.90087 R4 2.07207 -0.00025 0.00036 -0.00100 -0.00064 2.07143 R5 2.87726 0.00028 0.00073 0.00110 0.00183 2.87909 R6 2.06741 0.00055 0.00098 0.00055 0.00153 2.06894 R7 2.90906 0.00058 0.00048 0.00162 0.00210 2.91116 R8 2.56347 -0.00002 0.00065 -0.00059 0.00006 2.56352 R9 2.79008 -0.00012 -0.00199 0.00131 -0.00068 2.78940 R10 2.05296 -0.00004 -0.00003 -0.00002 -0.00004 2.05291 R11 2.74081 -0.00027 -0.00136 0.00109 -0.00028 2.74053 R12 2.56207 0.00022 0.00067 -0.00005 0.00062 2.56269 R13 2.05293 0.00002 0.00018 -0.00011 0.00007 2.05300 R14 2.78975 -0.00068 -0.00251 0.00153 -0.00098 2.78877 R15 2.66193 0.00009 0.00064 -0.00076 -0.00012 2.66182 R16 2.65929 -0.00011 0.00056 -0.00075 -0.00019 2.65910 R17 2.63099 -0.00005 0.00010 -0.00018 -0.00008 2.63091 R18 2.05256 -0.00006 -0.00017 0.00006 -0.00011 2.05245 R19 2.63921 0.00008 -0.00008 -0.00012 -0.00019 2.63901 R20 2.05401 0.00004 0.00017 -0.00012 0.00005 2.05406 R21 2.63731 0.00003 0.00034 -0.00025 0.00008 2.63740 R22 2.05340 0.00001 0.00011 -0.00010 0.00001 2.05341 R23 2.63363 -0.00011 -0.00044 0.00007 -0.00037 2.63327 R24 2.05379 0.00004 0.00015 -0.00006 0.00009 2.05388 R25 2.04845 0.00044 0.00045 0.00017 0.00062 2.04907 R26 2.66048 0.00004 0.00046 -0.00063 -0.00017 2.66031 R27 2.66386 0.00004 0.00067 -0.00084 -0.00017 2.66369 R28 2.63428 -0.00012 -0.00012 -0.00035 -0.00047 2.63381 R29 2.04998 -0.00010 -0.00002 -0.00029 -0.00031 2.04967 R30 2.63664 0.00001 -0.00009 0.00024 0.00015 2.63679 R31 2.05399 0.00004 0.00013 -0.00005 0.00008 2.05407 R32 2.64006 -0.00009 0.00019 -0.00054 -0.00035 2.63971 R33 2.05323 0.00003 0.00009 -0.00005 0.00004 2.05327 R34 2.63035 -0.00006 -0.00041 0.00038 -0.00003 2.63033 R35 2.05397 0.00004 0.00015 -0.00009 0.00007 2.05404 R36 2.05196 -0.00004 -0.00007 -0.00009 -0.00015 2.05180 R37 2.29124 -0.00008 0.00042 -0.00037 0.00005 2.29130 R38 2.54066 0.00030 -0.00039 0.00082 0.00043 2.54109 R39 2.71948 0.00002 -0.00075 0.00086 0.00011 2.71959 R40 2.06544 0.00004 0.00029 -0.00023 0.00006 2.06550 R41 2.05950 0.00015 0.00044 -0.00021 0.00023 2.05972 R42 2.06507 0.00004 0.00026 -0.00026 -0.00000 2.06506 R43 2.28750 -0.00026 0.00106 -0.00132 -0.00026 2.28724 R44 2.55596 0.00022 -0.00212 0.00286 0.00074 2.55670 R45 2.71770 -0.00021 -0.00012 -0.00022 -0.00034 2.71736 R46 2.05994 0.00015 0.00031 -0.00006 0.00024 2.06018 R47 2.06558 0.00005 0.00013 -0.00001 0.00012 2.06570 R48 2.06506 0.00007 0.00020 -0.00009 0.00011 2.06517 A1 1.93666 0.00004 -0.00035 -0.00233 -0.00266 1.93400 A2 1.94701 0.00010 0.00568 -0.00190 0.00377 1.95078 A3 1.85313 -0.00010 0.00041 -0.00044 -0.00006 1.85308 A4 1.94714 -0.00014 -0.00151 0.00284 0.00134 1.94848 A5 1.91975 0.00012 -0.00162 -0.00156 -0.00318 1.91657 A6 1.85596 -0.00001 -0.00275 0.00346 0.00072 1.85668 A7 1.94373 0.00014 0.00026 -0.00080 -0.00052 1.94320 A8 1.86854 -0.00009 -0.00141 0.00466 0.00324 1.87178 A9 1.88698 -0.00019 0.00101 -0.00069 0.00031 1.88729 A10 1.91903 -0.00014 -0.00065 -0.00217 -0.00282 1.91621 A11 2.00742 0.00007 0.00051 -0.00210 -0.00160 2.00582 A12 1.83009 0.00020 0.00013 0.00177 0.00190 1.83199 A13 2.03177 -0.00029 -0.00154 -0.00151 -0.00304 2.02872 A14 2.10070 0.00044 0.00139 0.00201 0.00340 2.10410 A15 2.15070 -0.00015 0.00012 -0.00047 -0.00034 2.15036 A16 2.09939 -0.00019 -0.00142 0.00079 -0.00062 2.09877 A17 2.13300 0.00017 0.00104 -0.00102 0.00004 2.13304 A18 2.05017 0.00002 0.00014 0.00055 0.00070 2.05088 A19 2.13492 -0.00008 0.00067 -0.00127 -0.00056 2.13436 A20 2.05216 0.00012 0.00118 0.00001 0.00121 2.05336 A21 2.09479 -0.00004 -0.00159 0.00084 -0.00072 2.09406 A22 2.03651 0.00006 -0.00293 0.00332 0.00043 2.03694 A23 2.10299 -0.00079 -0.00000 -0.00129 -0.00129 2.10170 A24 2.14364 0.00073 0.00294 -0.00205 0.00089 2.14453 A25 2.10357 0.00062 -0.00008 0.00075 0.00067 2.10424 A26 2.12454 -0.00076 -0.00037 -0.00090 -0.00127 2.12327 A27 2.05504 0.00013 0.00042 0.00017 0.00060 2.05563 A28 2.11550 -0.00015 -0.00039 -0.00001 -0.00040 2.11510 A29 2.08296 0.00007 -0.00047 0.00042 -0.00005 2.08291 A30 2.08425 0.00009 0.00085 -0.00040 0.00045 2.08470 A31 2.09902 0.00002 -0.00012 0.00008 -0.00004 2.09898 A32 2.08765 -0.00005 -0.00003 -0.00012 -0.00015 2.08750 A33 2.09642 0.00003 0.00014 0.00005 0.00019 2.09661 A34 2.08233 0.00005 0.00041 -0.00021 0.00021 2.08254 A35 2.10011 0.00000 -0.00004 0.00008 0.00004 2.10015 A36 2.10072 -0.00005 -0.00038 0.00013 -0.00025 2.10047 A37 2.10239 -0.00007 0.00003 -0.00005 -0.00002 2.10237 A38 2.09570 0.00005 -0.00010 0.00006 -0.00004 2.09566 A39 2.08509 0.00002 0.00007 -0.00002 0.00005 2.08514 A40 2.11199 0.00002 -0.00037 0.00003 -0.00034 2.11165 A41 2.09252 -0.00020 -0.00253 0.00107 -0.00146 2.09106 A42 2.07788 0.00019 0.00295 -0.00114 0.00181 2.07969 A43 2.12357 0.00019 0.00005 0.00087 0.00092 2.12449 A44 2.10833 -0.00003 0.00136 -0.00196 -0.00059 2.10774 A45 2.05121 -0.00017 -0.00141 0.00104 -0.00037 2.05083 A46 2.11516 0.00008 0.00089 -0.00076 0.00013 2.11529 A47 2.09254 -0.00006 0.00020 -0.00148 -0.00128 2.09126 A48 2.07506 -0.00002 -0.00105 0.00213 0.00108 2.07615 A49 2.10177 0.00002 0.00003 0.00016 0.00019 2.10196 A50 2.08526 -0.00001 -0.00028 0.00028 -0.00000 2.08525 A51 2.09615 -0.00001 0.00026 -0.00044 -0.00019 2.09596 A52 2.08095 -0.00004 -0.00046 0.00026 -0.00020 2.08075 A53 2.10133 0.00002 0.00033 -0.00025 0.00007 2.10141 A54 2.10086 0.00002 0.00013 -0.00000 0.00013 2.10099 A55 2.10066 0.00000 0.00027 -0.00039 -0.00012 2.10053 A56 2.09607 0.00001 0.00004 0.00006 0.00010 2.09617 A57 2.08635 -0.00001 -0.00031 0.00032 0.00001 2.08636 A58 2.11646 0.00010 0.00066 -0.00031 0.00036 2.11682 A59 2.08426 -0.00000 0.00046 -0.00045 0.00001 2.08428 A60 2.08200 -0.00010 -0.00114 0.00074 -0.00040 2.08160 A61 2.15358 -0.00009 -0.00319 0.00554 0.00235 2.15593 A62 1.97219 0.00048 0.00340 -0.00465 -0.00125 1.97094 A63 2.15709 -0.00041 -0.00063 -0.00101 -0.00164 2.15544 A64 2.01322 0.00035 0.00114 0.00016 0.00130 2.01452 A65 1.92958 0.00001 -0.00024 0.00007 -0.00017 1.92941 A66 1.83851 0.00026 0.00168 -0.00089 0.00080 1.83931 A67 1.92559 -0.00011 0.00008 -0.00037 -0.00029 1.92531 A68 1.93355 -0.00007 -0.00047 0.00061 0.00014 1.93369 A69 1.90302 -0.00004 -0.00070 0.00037 -0.00034 1.90269 A70 1.93324 -0.00004 -0.00029 0.00017 -0.00012 1.93312 A71 2.19621 -0.00017 -0.00553 0.00441 -0.00112 2.19508 A72 1.93712 -0.00056 0.00481 -0.00405 0.00077 1.93789 A73 2.14884 0.00074 0.00068 -0.00027 0.00041 2.14926 A74 2.01390 0.00008 0.00066 -0.00051 0.00016 2.01405 A75 1.84044 0.00018 0.00097 -0.00022 0.00076 1.84120 A76 1.92842 -0.00010 -0.00073 0.00046 -0.00027 1.92815 A77 1.92806 0.00002 -0.00058 0.00052 -0.00007 1.92800 A78 1.93172 -0.00000 0.00069 -0.00056 0.00013 1.93185 A79 1.93170 -0.00004 0.00026 -0.00035 -0.00010 1.93160 A80 1.90319 -0.00006 -0.00056 0.00015 -0.00042 1.90277 D1 -0.88997 -0.00002 -0.00428 -0.00312 -0.00739 -0.89736 D2 -2.98823 0.00013 -0.00275 -0.00295 -0.00568 -2.99392 D3 1.33157 0.00003 -0.00268 -0.00691 -0.00959 1.32198 D4 1.29283 -0.00009 -0.00225 -0.00258 -0.00483 1.28800 D5 -0.80543 0.00005 -0.00072 -0.00240 -0.00312 -0.80856 D6 -2.76882 -0.00004 -0.00066 -0.00637 -0.00703 -2.77584 D7 -2.97559 -0.00012 -0.00238 0.00031 -0.00208 -2.97766 D8 1.20933 0.00002 -0.00085 0.00049 -0.00037 1.20896 D9 -0.75405 -0.00007 -0.00079 -0.00348 -0.00427 -0.75832 D10 0.60542 -0.00006 0.00807 -0.00942 -0.00135 0.60407 D11 -2.54540 -0.00011 0.01337 -0.01109 0.00229 -2.54311 D12 -1.57730 -0.00011 0.00202 -0.00729 -0.00528 -1.58258 D13 1.55505 -0.00017 0.00733 -0.00897 -0.00164 1.55342 D14 2.65070 -0.00009 0.00737 -0.01234 -0.00497 2.64573 D15 -0.50013 -0.00014 0.01267 -0.01401 -0.00134 -0.50146 D16 -2.33771 -0.00003 -0.07864 0.03527 -0.04338 -2.38110 D17 0.85112 -0.00024 -0.07789 0.03316 -0.04473 0.80639 D18 -0.16076 -0.00001 -0.07594 0.03291 -0.04301 -0.20377 D19 3.02807 -0.00022 -0.07519 0.03081 -0.04436 2.98371 D20 1.93244 0.00005 -0.08043 0.03478 -0.04567 1.88677 D21 -1.16191 -0.00016 -0.07968 0.03267 -0.04701 -1.20893 D22 0.62215 0.00003 -0.00149 0.01274 0.01125 0.63340 D23 -2.52454 0.00008 -0.00445 0.02081 0.01636 -2.50818 D24 2.69036 -0.00008 -0.00351 0.01664 0.01314 2.70350 D25 -0.45632 -0.00002 -0.00646 0.02471 0.01825 -0.43807 D26 -1.53226 0.00012 -0.00347 0.01597 0.01250 -1.51976 D27 1.60424 0.00017 -0.00643 0.02404 0.01761 1.62185 D28 0.70747 0.00022 0.03088 -0.08796 -0.05708 0.65039 D29 -2.46083 -0.00041 0.01933 -0.09309 -0.07378 -2.53461 D30 2.89174 0.00031 0.03241 -0.09111 -0.05869 2.83305 D31 -0.27656 -0.00032 0.02086 -0.09624 -0.07538 -0.35195 D32 -1.28153 0.00031 0.03199 -0.09381 -0.06182 -1.34335 D33 1.83335 -0.00032 0.02044 -0.09894 -0.07852 1.75484 D34 3.06403 0.00000 -0.00300 0.00124 -0.00177 3.06226 D35 -0.03886 -0.00005 0.00285 -0.00875 -0.00591 -0.04477 D36 -0.07231 -0.00006 0.00005 -0.00709 -0.00704 -0.07935 D37 3.10798 -0.00011 0.00590 -0.01708 -0.01118 3.09680 D38 -0.43457 -0.00004 0.01161 -0.02028 -0.00868 -0.44325 D39 2.69373 -0.00011 0.01163 -0.02429 -0.01267 2.68106 D40 2.70157 0.00002 0.00844 -0.01164 -0.00320 2.69836 D41 -0.45331 -0.00005 0.00845 -0.01565 -0.00720 -0.46051 D42 -0.29614 0.00009 0.00234 -0.00501 -0.00269 -0.29884 D43 2.90077 0.00006 -0.00486 0.00372 -0.00114 2.89963 D44 2.88311 0.00004 0.00807 -0.01475 -0.00670 2.87641 D45 -0.20316 0.00001 0.00087 -0.00601 -0.00514 -0.20830 D46 -0.02440 0.00001 -0.00745 0.01366 0.00620 -0.01820 D47 3.12666 0.00008 -0.01288 0.01537 0.00247 3.12914 D48 3.06056 0.00004 -0.00002 0.00468 0.00466 3.06522 D49 -0.07156 0.00011 -0.00545 0.00639 0.00094 -0.07062 D50 2.61663 0.00002 -0.00856 -0.00021 -0.00875 2.60788 D51 -0.51564 0.00003 -0.00625 -0.00249 -0.00872 -0.52436 D52 -0.53478 -0.00004 -0.00291 -0.00196 -0.00488 -0.53966 D53 2.61613 -0.00004 -0.00059 -0.00424 -0.00485 2.61128 D54 3.13518 -0.00001 0.00062 -0.00077 -0.00015 3.13503 D55 -0.03972 -0.00002 0.00040 -0.00066 -0.00026 -0.03998 D56 -0.01537 -0.00002 -0.00161 0.00142 -0.00019 -0.01556 D57 3.09292 -0.00003 -0.00183 0.00153 -0.00030 3.09262 D58 -3.13521 0.00001 -0.00145 0.00149 0.00004 -3.13517 D59 -0.03689 0.00008 -0.00010 0.00036 0.00026 -0.03663 D60 0.01545 0.00001 0.00081 -0.00073 0.00008 0.01552 D61 3.11377 0.00008 0.00216 -0.00187 0.00029 3.11407 D62 0.00727 0.00002 0.00110 -0.00098 0.00012 0.00739 D63 3.13362 0.00000 0.00028 -0.00053 -0.00024 3.13338 D64 -3.10100 0.00002 0.00134 -0.00110 0.00024 -3.10076 D65 0.02536 0.00001 0.00052 -0.00065 -0.00013 0.02523 D66 0.00123 -0.00000 0.00024 -0.00019 0.00006 0.00129 D67 3.13503 -0.00001 -0.00009 -0.00001 -0.00011 3.13492 D68 -3.12505 0.00001 0.00107 -0.00064 0.00043 -3.12462 D69 0.00875 0.00000 0.00073 -0.00047 0.00027 0.00901 D70 -0.00113 -0.00001 -0.00104 0.00087 -0.00017 -0.00130 D71 -3.13748 -0.00002 -0.00069 0.00056 -0.00013 -3.13761 D72 -3.13492 -0.00000 -0.00070 0.00069 -0.00001 -3.13493 D73 0.01192 -0.00001 -0.00035 0.00038 0.00003 0.01194 D74 -0.00747 0.00001 0.00051 -0.00040 0.00011 -0.00736 D75 -3.10615 -0.00005 -0.00071 0.00067 -0.00003 -3.10619 D76 3.12891 0.00002 0.00016 -0.00009 0.00007 3.12898 D77 0.03023 -0.00004 -0.00106 0.00098 -0.00007 0.03016 D78 -3.13666 -0.00003 0.00162 -0.00445 -0.00283 -3.13950 D79 -0.02640 -0.00004 0.00338 -0.00871 -0.00533 -0.03172 D80 0.01780 0.00004 0.00158 -0.00054 0.00104 0.01884 D81 3.12806 0.00003 0.00335 -0.00480 -0.00145 3.12661 D82 3.13514 0.00003 -0.00123 0.00356 0.00233 3.13747 D83 -0.03929 0.00001 -0.00179 0.00321 0.00143 -0.03786 D84 -0.01920 -0.00004 -0.00121 -0.00029 -0.00150 -0.02070 D85 3.08955 -0.00005 -0.00176 -0.00064 -0.00240 3.08716 D86 -0.00666 -0.00001 -0.00072 0.00064 -0.00008 -0.00674 D87 3.13246 -0.00002 -0.00067 0.00003 -0.00065 3.13182 D88 -3.11723 -0.00000 -0.00248 0.00492 0.00243 -3.11480 D89 0.02189 -0.00001 -0.00244 0.00430 0.00187 0.02376 D90 -0.00373 -0.00001 -0.00059 0.00012 -0.00047 -0.00420 D91 -3.13605 0.00001 0.00022 -0.00005 0.00016 -3.13589 D92 3.14034 -0.00001 -0.00063 0.00073 0.00010 3.14045 D93 0.00802 0.00001 0.00017 0.00056 0.00073 0.00876 D94 0.00235 0.00001 0.00096 -0.00094 0.00002 0.00237 D95 -3.12366 0.00003 0.00115 -0.00022 0.00093 -3.12272 D96 3.13468 -0.00001 0.00015 -0.00077 -0.00061 3.13406 D97 0.00867 0.00001 0.00035 -0.00005 0.00030 0.00897 D98 0.00945 0.00001 -0.00003 0.00102 0.00099 0.01044 D99 -3.09935 0.00003 0.00049 0.00139 0.00188 -3.09746 D100 3.13554 -0.00000 -0.00022 0.00031 0.00009 3.13563 D101 0.02675 0.00001 0.00030 0.00068 0.00098 0.02772 D102 -3.12317 0.00043 0.01078 0.00313 0.01388 -3.10929 D103 -0.00835 -0.00020 -0.00087 -0.00190 -0.00274 -0.01109 D104 1.04677 -0.00005 -0.00033 -0.00002 -0.00035 1.04642 D105 3.13638 0.00002 -0.00003 0.00022 0.00020 3.13658 D106 -1.05967 0.00006 0.00065 -0.00028 0.00037 -1.05930 D107 3.10810 0.00017 -0.00242 0.00287 0.00045 3.10855 D108 0.01223 -0.00001 -0.00148 0.00068 -0.00080 0.01143 D109 3.13667 0.00001 0.00011 -0.00048 -0.00038 3.13629 D110 -1.05857 0.00006 0.00111 -0.00103 0.00008 -1.05850 D111 1.04894 -0.00006 -0.00046 -0.00021 -0.00067 1.04827 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.170043 0.001800 NO RMS Displacement 0.036037 0.001200 NO Predicted change in Energy=-3.953392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058088 0.092807 -0.216904 2 6 0 -0.006424 0.233533 1.323524 3 6 0 1.378348 0.121612 1.948887 4 6 0 2.400901 0.666178 1.243138 5 1 0 3.403331 0.689035 1.661206 6 6 0 2.204721 1.271542 -0.060014 7 6 0 1.094503 1.043988 -0.804784 8 6 0 0.874645 1.665055 -2.125310 9 6 0 1.399064 2.940243 -2.413339 10 6 0 1.206111 3.534953 -3.657270 11 6 0 0.474952 2.874815 -4.647146 12 6 0 -0.060666 1.614980 -4.375543 13 6 0 0.131953 1.018959 -3.130794 14 1 0 -0.265141 0.025653 -2.953561 15 1 0 -0.628600 1.088670 -5.138255 16 1 0 0.318429 3.340628 -5.616299 17 1 0 1.615694 4.523319 -3.849264 18 1 0 1.937070 3.481438 -1.640495 19 1 0 3.009442 1.883335 -0.458006 20 6 0 1.561644 -0.548430 3.251299 21 6 0 0.518664 -0.634189 4.192935 22 6 0 0.704614 -1.267344 5.420566 23 6 0 1.935718 -1.840733 5.740793 24 6 0 2.979083 -1.777356 4.814171 25 6 0 2.792809 -1.146953 3.587263 26 1 0 3.602350 -1.143923 2.863712 27 1 0 3.938635 -2.234546 5.041544 28 1 0 2.078517 -2.338827 6.695827 29 1 0 -0.117316 -1.309384 6.130613 30 1 0 -0.440261 -0.174672 3.979039 31 1 0 -0.647753 -0.571642 1.696430 32 6 0 -0.765403 1.532495 1.654953 33 8 0 -1.717583 1.932440 1.019690 34 8 0 -0.294852 2.148294 2.753842 35 6 0 -0.992780 3.347170 3.136897 36 1 0 -2.043729 3.129694 3.344000 37 1 0 -0.486853 3.701929 4.034780 38 1 0 -0.933737 4.091768 2.339237 39 6 0 0.314199 -1.358709 -0.645808 40 8 0 1.084012 -1.716104 -1.508720 41 8 0 -0.484256 -2.213884 0.033614 42 6 0 -0.351484 -3.599674 -0.326528 43 1 0 -1.053025 -4.135353 0.313339 44 1 0 -0.600845 -3.746380 -1.380670 45 1 0 0.670821 -3.943813 -0.151125 46 1 0 -0.939253 0.353813 -0.589382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548187 0.000000 3 C 2.536645 1.523548 0.000000 4 C 2.819442 2.447214 1.356557 0.000000 5 H 3.882452 3.456579 2.122565 1.086356 0.000000 6 C 2.453989 2.807276 2.457827 1.450226 2.176827 7 C 1.524633 2.529540 2.917885 2.458333 3.396732 8 C 2.603986 3.836664 4.385774 3.830620 4.656669 9 C 3.838025 4.823465 5.193662 4.420958 5.068228 10 C 5.000245 6.097370 6.565787 5.802706 6.419752 11 C 5.247894 6.546525 7.204436 6.578966 7.290291 12 C 4.430056 5.864359 6.655774 6.207183 7.021324 13 C 3.058426 4.525151 5.306778 4.940026 5.811542 14 H 2.756498 4.289942 5.171486 5.013017 5.932439 15 H 5.067838 6.547744 7.429039 7.076620 7.915102 16 H 6.306314 7.610566 8.289604 7.651226 8.337244 17 H 5.937139 6.913123 7.283537 6.436353 6.947133 18 H 4.127954 4.807438 4.948157 4.056620 4.566033 19 H 3.460435 3.871839 3.399598 2.178459 2.464256 20 C 3.834097 2.605114 1.476086 2.492456 2.729748 21 C 4.493031 3.043382 2.519135 3.732970 4.059787 22 C 5.835158 4.420855 3.799430 4.905793 5.024269 23 C 6.538977 5.252310 4.305811 5.170097 5.019626 24 C 6.110764 5.014134 3.791871 4.365482 4.025451 25 C 4.846379 3.855640 2.508831 2.989308 2.730071 26 H 4.856078 4.158463 2.717474 2.710389 2.201219 27 H 6.937326 5.956389 4.655220 5.020629 4.501174 28 H 7.601370 6.310757 5.392350 6.234245 6.022499 29 H 6.502913 5.049851 4.666004 5.842232 6.030276 30 H 4.233891 2.721508 2.741649 4.032913 4.570726 31 H 2.144889 1.094838 2.156252 3.321440 4.242856 32 C 2.500937 1.540518 2.583148 3.308410 4.253211 33 O 2.840145 2.430364 3.705037 4.314541 5.308612 34 O 3.629728 2.407345 2.748634 3.427240 4.123086 35 C 4.789904 3.735767 4.175864 4.721346 5.345010 36 H 5.130336 4.076847 4.765029 5.498842 6.201537 37 H 5.603530 4.428487 4.544073 5.034697 5.463050 38 H 4.848635 4.096042 4.610884 4.904683 5.554140 39 C 1.535073 2.552705 3.171152 3.467363 4.365581 40 O 2.448156 3.607179 3.926688 3.870683 4.605688 41 O 2.382796 2.807497 3.548536 4.252274 5.117550 42 C 3.716743 4.187507 4.692313 5.313847 6.036783 43 H 4.403756 4.604673 5.168012 5.987390 6.704519 44 H 4.065452 4.848268 5.473986 5.946891 6.705173 45 H 4.083389 4.481458 4.630154 5.117535 5.675776 46 H 1.096153 2.131630 3.444997 3.822608 4.902607 6 7 8 9 10 6 C 0.000000 7 C 1.356115 0.000000 8 C 2.487851 1.475754 0.000000 9 C 2.995294 2.505192 1.408574 0.000000 10 C 4.365834 3.788673 2.439937 1.392220 0.000000 11 C 5.157942 4.301106 2.825408 2.418297 1.396506 12 C 4.886074 3.796152 2.437389 2.781615 2.409759 13 C 3.713469 2.517429 1.407135 2.410735 2.785896 14 H 4.003133 2.739138 2.161654 3.399449 3.869751 15 H 5.818048 4.663695 3.416109 3.868451 3.397614 16 H 6.221859 5.387720 3.912024 3.403974 2.159522 17 H 5.027865 4.652552 3.419188 2.148241 1.086962 18 H 2.730054 2.710995 2.159407 1.086108 2.145821 19 H 1.086400 2.119375 2.717518 2.744758 4.026802 20 C 3.832837 4.382446 5.854862 6.654727 8.032979 21 C 4.956023 5.303306 6.733012 7.562705 8.915158 22 C 6.223585 6.652011 8.097414 8.919423 10.282056 23 C 6.588473 7.202349 8.677096 9.467608 10.851448 24 C 5.801128 6.563862 8.027157 8.774343 10.155264 25 C 4.415608 5.193703 6.649829 7.392897 8.770469 26 H 4.041783 4.953193 6.342009 7.027243 8.375981 27 H 6.428453 7.281307 8.715430 9.423542 10.789957 28 H 7.661076 8.286790 9.761805 10.550220 11.935201 29 H 7.097668 7.423382 8.831282 9.662187 11.000988 30 H 5.039981 5.169680 6.509734 7.344951 8.647837 31 H 3.823484 3.449897 4.682542 5.780398 6.997360 32 C 3.439599 3.122210 4.122828 4.818472 6.009694 33 O 4.121531 3.467835 4.084380 4.744981 5.743692 34 O 3.864497 3.976633 5.040571 5.495115 6.728898 35 C 4.975187 5.019786 5.831604 6.057361 7.143605 36 H 5.752335 5.604558 6.369883 6.710861 7.729390 37 H 5.469798 5.743407 6.629422 6.761293 7.877921 38 H 4.853864 4.825721 5.393640 5.418021 6.391173 39 C 3.291724 2.531225 3.412649 4.773058 5.814838 40 O 3.504392 2.848463 3.443291 4.753857 5.674925 41 O 4.403130 3.716062 4.642599 6.008285 7.037691 42 C 5.507627 4.887045 5.697050 7.084470 8.026385 43 H 6.323513 5.717311 6.580855 7.969415 8.927656 44 H 5.898718 5.114047 5.658196 7.055279 7.840014 45 H 5.437010 5.048261 5.949651 7.282731 8.277169 46 H 3.317684 2.158449 2.714526 3.934992 4.912655 11 12 13 14 15 11 C 0.000000 12 C 1.395650 0.000000 13 C 2.420986 1.393465 0.000000 14 H 3.396128 2.142383 1.084321 0.000000 15 H 2.156230 1.086867 2.147836 2.456622 0.000000 16 H 1.086619 2.158947 3.406268 4.291828 2.489319 17 H 2.157655 3.397880 3.872754 4.956695 4.300601 18 H 3.397901 3.867183 3.397534 4.303060 4.954021 19 H 4.995554 4.984443 4.021303 4.516821 5.980934 20 C 8.676689 8.092031 6.725462 6.493613 8.823938 21 C 9.511153 8.877680 7.517941 7.219567 9.558010 22 C 10.888941 10.239980 8.870224 8.528673 10.900319 23 C 11.501283 10.875098 9.494022 9.160730 11.554688 24 C 10.836507 10.256650 8.890894 8.608919 10.967236 25 C 9.452649 8.898139 7.543449 7.314947 9.635285 26 H 9.074352 8.569484 7.256433 7.082800 9.322922 27 H 11.487967 10.931368 9.584531 9.311387 11.641808 28 H 12.586363 11.949224 10.565336 10.207556 12.614346 29 H 11.576631 10.905707 9.552852 9.182941 11.532539 30 H 9.195001 8.552543 7.232006 6.937704 9.206332 31 H 7.306127 6.480343 5.141988 4.703783 7.033486 32 C 6.561765 6.072095 4.896156 4.874345 6.809065 33 O 6.148846 5.652848 4.634841 4.640275 6.310160 34 O 7.476299 7.153139 6.007203 6.089412 7.969904 35 C 7.935281 7.765699 6.780084 6.975358 8.585546 36 H 8.382549 8.112844 7.149248 7.242770 8.838383 37 H 8.774111 8.675859 7.676373 7.899435 9.539066 38 H 7.230140 7.210063 6.363889 6.707759 8.063783 39 C 5.827458 4.784796 3.444078 2.752784 5.201982 40 O 5.594390 4.541485 3.319354 2.634672 4.896255 41 O 6.980290 5.854938 4.565574 3.739887 6.138072 42 C 7.827499 6.608458 5.424887 4.477919 6.723844 43 H 8.722590 7.485768 6.311352 5.348586 7.562435 44 H 7.461061 6.164839 5.129170 4.100600 6.123555 45 H 8.169838 7.020040 5.813597 4.948366 7.203182 46 H 4.982055 4.086254 2.837019 2.480214 4.618308 16 17 18 19 20 16 H 0.000000 17 H 2.490797 0.000000 18 H 4.294980 2.463222 0.000000 19 H 5.997770 4.518039 2.258803 0.000000 20 C 9.762411 8.726028 6.349049 4.665677 0.000000 21 C 10.585855 9.616669 7.278678 5.845780 1.407778 22 C 11.966409 10.967752 8.598166 7.056672 2.440708 23 C 12.587521 11.514025 9.099940 7.310723 2.829763 24 C 11.919209 10.798724 8.390674 6.418522 2.441713 25 C 10.534064 9.425472 7.034468 5.059029 1.409563 26 H 10.139326 9.007135 6.667458 4.533171 2.160860 27 H 12.560975 11.406632 9.018224 6.932921 3.420241 28 H 13.672695 12.589766 10.168075 8.358864 3.916306 29 H 12.641299 11.688529 9.357489 7.961154 3.418831 30 H 10.247120 9.358440 7.113227 5.985249 2.162620 31 H 8.349574 7.863622 5.851823 4.903426 2.701776 32 C 7.570677 6.701571 4.686333 4.340177 3.506240 33 O 7.082704 6.444386 4.778333 4.952854 4.678475 34 O 8.476853 7.272684 5.105775 4.615682 3.311549 35 C 8.850862 7.549431 5.605847 5.575295 4.659814 36 H 9.268831 8.190031 6.388714 6.445400 5.151301 37 H 9.691354 8.200825 6.175173 5.976327 4.782859 38 H 8.088429 6.706965 4.944927 5.315111 5.346982 39 C 6.840290 6.823069 5.200974 4.220243 4.171345 40 O 6.559639 6.685150 5.268730 4.215121 4.924366 41 O 7.963569 8.054591 6.411095 5.406923 4.160882 42 C 8.752044 9.069867 7.556860 6.432457 5.076514 43 H 9.640114 9.971055 8.412707 7.302275 5.322981 44 H 8.307305 8.910383 7.664847 6.751235 6.029791 45 H 9.113473 9.287698 7.678278 6.286412 4.888628 46 H 5.981031 5.877020 4.377226 4.236613 4.671120 21 22 23 24 25 21 C 0.000000 22 C 1.393751 0.000000 23 C 2.420672 1.395327 0.000000 24 C 2.783240 2.408535 1.396874 0.000000 25 C 2.408630 2.781376 2.419427 1.391908 0.000000 26 H 3.396436 3.866472 3.397175 2.143359 1.085768 27 H 3.870075 3.396767 2.157710 1.086950 2.147256 28 H 3.406377 2.159161 1.086545 2.160301 3.404989 29 H 2.148245 1.086970 2.156209 3.397014 3.868312 30 H 1.084641 2.140718 3.394822 3.867552 3.398759 31 H 2.756262 4.022696 4.964049 4.932342 3.967833 32 C 3.575569 4.917305 5.947168 5.912440 4.855320 33 O 4.653802 5.955952 7.062029 7.086561 6.034793 34 O 3.236512 4.447127 5.459822 5.511292 4.592046 35 C 4.387584 5.421257 6.501593 6.696993 5.893272 36 H 4.631777 5.585648 6.803364 7.174203 6.460726 37 H 4.453987 5.294684 6.284938 6.530141 5.870955 38 H 5.280183 6.395222 7.416126 7.475432 6.548963 39 C 4.896955 6.079610 6.606840 6.090012 4.909912 40 O 5.830868 6.954159 7.300436 6.601060 5.404902 41 O 4.560837 5.597195 6.210266 5.919375 4.950345 42 C 5.475107 6.291596 6.718448 6.390642 5.587501 43 H 5.457071 6.115434 6.607202 6.486566 5.868522 44 H 6.481057 7.355722 7.796209 7.420849 6.553950 45 H 5.463298 6.181292 6.382602 5.888614 5.128431 46 H 5.096295 6.438161 7.290583 7.006684 5.798702 26 27 28 29 30 26 H 0.000000 27 H 2.458759 0.000000 28 H 4.293596 2.491499 0.000000 29 H 4.953376 4.300318 2.490161 0.000000 30 H 4.304196 4.954466 4.290542 2.453801 0.000000 31 H 4.444483 5.915234 5.962337 4.526324 2.326143 32 C 5.263229 6.912855 6.963148 5.341145 2.901984 33 O 6.416083 8.095177 8.054355 6.260337 3.850872 34 O 5.102837 6.508861 6.427005 4.836284 2.630290 35 C 6.431155 7.687788 7.377629 5.604665 3.663038 36 H 7.097371 8.212515 7.624459 5.584057 3.727361 37 H 6.447888 7.472634 7.081881 5.444478 3.877282 38 H 6.947202 8.429990 8.331033 6.649325 4.597279 39 C 4.814021 6.800706 7.614004 6.790326 4.833256 40 O 5.078148 7.164050 8.288029 7.743902 5.900417 41 O 5.084743 6.681448 7.139222 6.174639 4.441474 42 C 5.642796 7.006061 7.537115 6.855285 5.502401 43 H 6.093076 7.133419 7.332818 6.534702 5.431375 44 H 6.515705 8.008580 8.624963 7.911518 6.442776 45 H 5.051979 6.368989 7.172053 6.857231 5.700805 46 H 5.898579 7.886743 8.332558 6.971380 4.625879 31 32 33 34 35 31 H 0.000000 32 C 2.107831 0.000000 33 O 2.805876 1.212503 0.000000 34 O 2.939509 1.344687 2.253451 0.000000 35 C 4.189401 2.353913 2.647521 1.439145 0.000000 36 H 4.285221 2.652930 2.634806 2.090455 1.093014 37 H 4.874134 3.232277 3.706286 2.022734 1.089958 38 H 4.716183 2.654517 2.649211 2.087382 1.092783 39 C 2.651585 3.849428 4.211138 4.922157 6.177568 40 O 3.818611 4.897199 5.249158 5.916440 7.178549 41 O 2.342786 4.091837 4.436828 5.144327 6.388605 42 C 3.653643 5.516951 5.855153 6.521581 7.788788 43 H 3.844115 5.831565 6.144809 6.783443 7.997766 44 H 4.421505 6.091683 6.265607 7.206594 8.419054 45 H 4.064927 5.942609 6.450243 6.818000 8.169277 46 H 2.483219 2.540975 2.384738 3.848709 4.779980 36 37 38 39 40 36 H 0.000000 37 H 1.796800 0.000000 38 H 1.779667 1.796259 0.000000 39 C 6.451678 6.939715 6.338417 0.000000 40 O 7.537467 7.909051 7.253238 1.210355 0.000000 41 O 6.476452 7.141861 6.728980 1.352948 2.255225 42 C 7.849895 8.506042 8.161103 2.359449 2.646897 43 H 7.933934 8.694405 8.473725 3.240219 3.706695 44 H 8.466688 9.209636 8.682458 2.660508 2.641432 45 H 8.343811 8.793144 8.564290 2.656059 2.641302 46 H 4.939319 5.726904 4.748594 2.122983 3.036995 41 42 43 44 45 41 O 0.000000 42 C 1.437966 0.000000 43 H 2.023312 1.090202 0.000000 44 H 2.088621 1.093124 1.795949 0.000000 45 H 2.088297 1.092842 1.795566 1.779858 0.000000 46 H 2.681084 4.005574 4.580443 4.189539 4.610205 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.756489 0.494726 0.590014 2 6 0 -0.611567 -0.221318 0.702207 3 6 0 -1.369684 -0.178423 -0.618633 4 6 0 -0.619867 -0.283979 -1.744191 5 1 0 -1.098696 -0.335286 -2.717977 6 6 0 0.826931 -0.375008 -1.703599 7 6 0 1.544227 -0.026668 -0.606699 8 6 0 3.015205 -0.128580 -0.545959 9 6 0 3.694826 -1.124815 -1.273772 10 6 0 5.082596 -1.227902 -1.232017 11 6 0 5.830993 -0.342408 -0.453537 12 6 0 5.173300 0.644486 0.282206 13 6 0 3.784328 0.748427 0.241020 14 1 0 3.297421 1.543589 0.794547 15 1 0 5.743959 1.342411 0.889272 16 1 0 6.913733 -0.425776 -0.415277 17 1 0 5.580115 -2.011404 -1.797780 18 1 0 3.123213 -1.843995 -1.853141 19 1 0 1.338188 -0.685440 -2.610524 20 6 0 -2.838116 -0.029364 -0.636545 21 6 0 -3.636775 -0.436231 0.449015 22 6 0 -5.022789 -0.292610 0.419372 23 6 0 -5.651534 0.269158 -0.692399 24 6 0 -4.874979 0.690981 -1.774196 25 6 0 -3.490607 0.549574 -1.743772 26 1 0 -2.900675 0.920954 -2.576209 27 1 0 -5.348222 1.146619 -2.640161 28 1 0 -6.731615 0.385731 -0.712770 29 1 0 -5.613221 -0.624669 1.269448 30 1 0 -3.175220 -0.898989 1.314619 31 1 0 -1.186518 0.296736 1.476623 32 6 0 -0.368379 -1.634344 1.265601 33 8 0 0.460789 -1.883263 2.114532 34 8 0 -1.207817 -2.553031 0.756148 35 6 0 -1.055049 -3.885846 1.277115 36 1 0 -1.221080 -3.896852 2.357389 37 1 0 -1.807242 -4.484890 0.763929 38 1 0 -0.050841 -4.262334 1.067359 39 6 0 0.598109 2.020853 0.542048 40 8 0 1.189457 2.770467 -0.201825 41 8 0 -0.263106 2.449799 1.493248 42 6 0 -0.448817 3.874159 1.559987 43 1 0 -1.166494 4.036891 2.364350 44 1 0 0.498307 4.373330 1.780674 45 1 0 -0.838964 4.253463 0.612243 46 1 0 1.296217 0.268937 1.516980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3396773 0.1347389 0.1178357 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.9668177228 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007426 0.000979 -0.000905 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27738758 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215639 -0.000042604 0.000241596 2 6 -0.000362874 0.000062804 -0.000185866 3 6 0.000130714 0.000054361 0.000171936 4 6 -0.000081158 0.000130844 -0.000122214 5 1 0.000012455 -0.000032916 0.000061647 6 6 -0.000013114 -0.000168809 0.000087311 7 6 0.000096467 0.000077250 -0.000233884 8 6 0.000059514 -0.000130883 0.000267232 9 6 0.000069938 0.000083474 -0.000010679 10 6 0.000016778 0.000001926 0.000014534 11 6 -0.000025353 -0.000011972 -0.000016822 12 6 -0.000032637 -0.000015270 -0.000045504 13 6 0.000001056 -0.000012564 -0.000071994 14 1 -0.000061942 -0.000021587 0.000043337 15 1 -0.000011792 -0.000016594 -0.000008086 16 1 -0.000003188 0.000000707 -0.000015719 17 1 0.000015404 0.000021435 0.000005841 18 1 -0.000025217 0.000011230 0.000010511 19 1 -0.000013107 0.000009463 -0.000039267 20 6 -0.000050886 0.000040495 -0.000172952 21 6 -0.000146840 -0.000006217 0.000136308 22 6 0.000001037 -0.000011320 0.000010757 23 6 0.000011211 -0.000007527 0.000012943 24 6 0.000000929 -0.000003614 0.000021997 25 6 0.000072712 -0.000037036 -0.000034441 26 1 0.000033130 0.000011895 -0.000028156 27 1 0.000020407 -0.000010733 -0.000009673 28 1 0.000001958 -0.000010217 0.000020250 29 1 -0.000018956 0.000004803 0.000015039 30 1 0.000056543 -0.000060337 0.000016570 31 1 0.000015552 -0.000081215 -0.000022081 32 6 -0.000067158 -0.000237592 -0.000604148 33 8 0.000055095 -0.000043015 0.000230201 34 8 0.000064673 0.000276363 0.000176401 35 6 0.000094583 -0.000165032 -0.000007424 36 1 -0.000032907 0.000003512 0.000007556 37 1 -0.000009223 0.000061371 0.000043589 38 1 0.000001836 0.000027633 -0.000017012 39 6 -0.000130809 -0.000005509 0.000181085 40 8 0.000105369 0.000118602 -0.000113608 41 8 0.000021523 0.000025476 -0.000063041 42 6 -0.000049949 0.000184344 0.000060657 43 1 -0.000018544 -0.000061726 0.000014815 44 1 0.000009358 -0.000008799 -0.000026133 45 1 0.000032079 -0.000011029 -0.000003080 46 1 -0.000060306 0.000006126 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604148 RMS 0.000103754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301319 RMS 0.000066910 Search for a local minimum. Step number 24 out of a maximum of 249 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 21 22 23 24 DE= -3.29D-05 DEPred=-3.95D-05 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.3652D+00 6.2063D-01 Trust test= 8.33D-01 RLast= 2.07D-01 DXMaxT set to 8.12D-01 ITU= 1 -1 1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00118 0.00169 0.00642 0.01041 0.01334 Eigenvalues --- 0.01525 0.01526 0.01810 0.01856 0.02152 Eigenvalues --- 0.02251 0.02269 0.02604 0.02683 0.02698 Eigenvalues --- 0.02738 0.02754 0.02762 0.02769 0.02786 Eigenvalues --- 0.02802 0.02811 0.02831 0.02832 0.02844 Eigenvalues --- 0.02869 0.02869 0.02874 0.02875 0.02888 Eigenvalues --- 0.02889 0.02901 0.02903 0.04255 0.04562 Eigenvalues --- 0.05207 0.05589 0.05716 0.06125 0.06432 Eigenvalues --- 0.06736 0.10315 0.10400 0.10760 0.10765 Eigenvalues --- 0.12717 0.15182 0.15521 0.15739 0.15903 Eigenvalues --- 0.15957 0.15986 0.15994 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16021 Eigenvalues --- 0.16031 0.16058 0.16123 0.16431 0.16561 Eigenvalues --- 0.17737 0.21088 0.21957 0.21997 0.22030 Eigenvalues --- 0.22068 0.22550 0.23014 0.23107 0.23749 Eigenvalues --- 0.24448 0.24791 0.25026 0.25063 0.25462 Eigenvalues --- 0.26124 0.26584 0.27215 0.27670 0.28958 Eigenvalues --- 0.29468 0.30775 0.31938 0.31942 0.31960 Eigenvalues --- 0.32020 0.32061 0.32103 0.32280 0.32723 Eigenvalues --- 0.32878 0.33187 0.33193 0.33198 0.33254 Eigenvalues --- 0.33273 0.33388 0.33670 0.33681 0.33750 Eigenvalues --- 0.33805 0.34412 0.34688 0.36729 0.38082 Eigenvalues --- 0.43624 0.44918 0.47977 0.50052 0.50132 Eigenvalues --- 0.50218 0.51361 0.51606 0.52743 0.52829 Eigenvalues --- 0.53497 0.54698 0.55057 0.55394 0.55701 Eigenvalues --- 0.56371 0.56560 0.57198 0.57329 0.57811 Eigenvalues --- 0.98529 0.99636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 RFO step: Lambda=-1.32361485D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50276 0.26280 0.23772 -0.00147 -0.00182 Iteration 1 RMS(Cart)= 0.01050539 RMS(Int)= 0.00009620 Iteration 2 RMS(Cart)= 0.00014392 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92565 -0.00024 -0.00055 0.00030 -0.00025 2.92540 R2 2.88114 -0.00002 0.00025 -0.00044 -0.00018 2.88096 R3 2.90087 -0.00025 -0.00030 0.00006 -0.00024 2.90063 R4 2.07143 0.00006 0.00031 -0.00012 0.00019 2.07162 R5 2.87909 0.00015 -0.00021 0.00029 0.00008 2.87917 R6 2.06894 0.00004 -0.00031 0.00016 -0.00015 2.06880 R7 2.91116 -0.00015 -0.00081 0.00033 -0.00048 2.91068 R8 2.56352 0.00000 -0.00011 0.00016 0.00004 2.56356 R9 2.78940 0.00003 -0.00011 -0.00016 -0.00027 2.78913 R10 2.05291 0.00003 0.00003 0.00005 0.00008 2.05300 R11 2.74053 -0.00008 0.00004 -0.00041 -0.00037 2.74016 R12 2.56269 -0.00007 -0.00042 0.00033 -0.00009 2.56259 R13 2.05300 0.00001 0.00007 -0.00004 0.00003 2.05303 R14 2.78877 -0.00019 -0.00024 -0.00029 -0.00052 2.78825 R15 2.66182 0.00009 -0.00006 0.00023 0.00017 2.66199 R16 2.65910 0.00010 0.00000 0.00021 0.00021 2.65931 R17 2.63091 0.00003 0.00001 0.00001 0.00002 2.63093 R18 2.05245 0.00000 0.00005 -0.00005 0.00000 2.05245 R19 2.63901 0.00009 0.00004 0.00006 0.00010 2.63912 R20 2.05406 0.00002 0.00001 0.00002 0.00003 2.05409 R21 2.63740 0.00003 -0.00002 0.00006 0.00003 2.63743 R22 2.05341 0.00001 0.00001 0.00000 0.00001 2.05342 R23 2.63327 0.00002 -0.00004 0.00002 -0.00002 2.63325 R24 2.05388 0.00002 -0.00001 0.00003 0.00002 2.05390 R25 2.04907 0.00005 -0.00006 0.00016 0.00010 2.04917 R26 2.66031 0.00019 -0.00002 0.00032 0.00030 2.66061 R27 2.66369 0.00010 -0.00003 0.00019 0.00016 2.66385 R28 2.63381 0.00005 0.00012 -0.00006 0.00006 2.63387 R29 2.04967 -0.00008 0.00004 -0.00007 -0.00003 2.04965 R30 2.63679 0.00004 -0.00014 0.00014 0.00000 2.63679 R31 2.05407 0.00002 -0.00000 0.00002 0.00002 2.05410 R32 2.63971 0.00003 0.00016 -0.00007 0.00009 2.63980 R33 2.05327 0.00002 -0.00001 0.00003 0.00002 2.05329 R34 2.63033 0.00004 -0.00011 0.00007 -0.00003 2.63029 R35 2.05404 0.00002 0.00000 0.00002 0.00002 2.05406 R36 2.05180 0.00004 0.00009 -0.00000 0.00009 2.05190 R37 2.29130 -0.00018 -0.00000 -0.00003 -0.00003 2.29126 R38 2.54109 0.00030 -0.00057 0.00080 0.00022 2.54131 R39 2.71959 -0.00008 -0.00007 -0.00024 -0.00031 2.71928 R40 2.06550 0.00003 0.00001 0.00005 0.00007 2.06556 R41 2.05972 0.00005 -0.00001 0.00010 0.00009 2.05981 R42 2.06506 0.00003 0.00002 0.00006 0.00008 2.06514 R43 2.28724 0.00011 0.00031 -0.00025 0.00006 2.28730 R44 2.55670 -0.00008 -0.00088 0.00052 -0.00035 2.55635 R45 2.71736 -0.00011 0.00034 -0.00052 -0.00017 2.71719 R46 2.06018 0.00005 -0.00003 0.00011 0.00007 2.06026 R47 2.06570 0.00002 -0.00007 0.00009 0.00002 2.06573 R48 2.06517 0.00003 -0.00003 0.00009 0.00006 2.06523 A1 1.93400 0.00013 0.00090 0.00042 0.00132 1.93533 A2 1.95078 0.00001 -0.00026 -0.00038 -0.00063 1.95015 A3 1.85308 -0.00005 -0.00008 -0.00023 -0.00032 1.85276 A4 1.94848 -0.00013 -0.00086 -0.00011 -0.00097 1.94751 A5 1.91657 0.00001 0.00041 0.00064 0.00105 1.91762 A6 1.85668 0.00003 -0.00010 -0.00036 -0.00045 1.85623 A7 1.94320 -0.00006 0.00013 -0.00008 0.00006 1.94326 A8 1.87178 0.00004 -0.00079 -0.00014 -0.00093 1.87085 A9 1.88729 -0.00004 -0.00027 0.00011 -0.00017 1.88712 A10 1.91621 -0.00002 0.00105 -0.00034 0.00071 1.91692 A11 2.00582 0.00005 0.00050 -0.00020 0.00030 2.00613 A12 1.83199 0.00004 -0.00078 0.00070 -0.00008 1.83191 A13 2.02872 -0.00005 0.00065 -0.00016 0.00049 2.02921 A14 2.10410 0.00021 -0.00059 0.00037 -0.00022 2.10388 A15 2.15036 -0.00017 -0.00005 -0.00022 -0.00027 2.15009 A16 2.09877 -0.00010 0.00000 -0.00045 -0.00045 2.09832 A17 2.13304 0.00007 0.00009 0.00033 0.00042 2.13347 A18 2.05088 0.00003 -0.00015 0.00018 0.00003 2.05090 A19 2.13436 -0.00002 0.00013 0.00009 0.00022 2.13458 A20 2.05336 0.00005 -0.00010 0.00014 0.00004 2.05340 A21 2.09406 -0.00003 0.00000 -0.00022 -0.00022 2.09384 A22 2.03694 -0.00003 -0.00025 -0.00007 -0.00032 2.03662 A23 2.10170 -0.00011 -0.00015 -0.00010 -0.00025 2.10145 A24 2.14453 0.00014 0.00039 0.00017 0.00056 2.14510 A25 2.10424 0.00011 -0.00031 0.00060 0.00029 2.10453 A26 2.12327 -0.00010 0.00018 -0.00035 -0.00018 2.12309 A27 2.05563 -0.00001 0.00014 -0.00025 -0.00011 2.05552 A28 2.11510 -0.00003 -0.00010 0.00004 -0.00006 2.11504 A29 2.08291 0.00002 -0.00015 0.00013 -0.00002 2.08289 A30 2.08470 0.00002 0.00025 -0.00017 0.00008 2.08478 A31 2.09898 0.00002 -0.00004 0.00012 0.00008 2.09906 A32 2.08750 -0.00002 0.00013 -0.00021 -0.00008 2.08741 A33 2.09661 0.00000 -0.00009 0.00009 -0.00000 2.09660 A34 2.08254 0.00002 0.00012 -0.00008 0.00004 2.08257 A35 2.10015 -0.00000 -0.00005 0.00007 0.00002 2.10017 A36 2.10047 -0.00002 -0.00006 0.00001 -0.00006 2.10042 A37 2.10237 -0.00003 -0.00009 -0.00003 -0.00012 2.10225 A38 2.09566 0.00003 -0.00004 0.00012 0.00008 2.09574 A39 2.08514 0.00000 0.00013 -0.00009 0.00004 2.08518 A40 2.11165 0.00003 -0.00002 0.00019 0.00017 2.11182 A41 2.09106 -0.00003 0.00001 -0.00005 -0.00004 2.09102 A42 2.07969 0.00000 0.00003 -0.00012 -0.00009 2.07959 A43 2.12449 0.00029 -0.00008 0.00044 0.00036 2.12485 A44 2.10774 -0.00024 0.00015 -0.00034 -0.00019 2.10755 A45 2.05083 -0.00005 -0.00005 -0.00011 -0.00016 2.05067 A46 2.11529 -0.00001 0.00010 -0.00003 0.00007 2.11537 A47 2.09126 0.00002 0.00056 -0.00025 0.00031 2.09157 A48 2.07615 -0.00001 -0.00064 0.00028 -0.00036 2.07579 A49 2.10196 0.00002 -0.00007 0.00007 -0.00001 2.10196 A50 2.08525 -0.00001 -0.00005 -0.00000 -0.00005 2.08520 A51 2.09596 -0.00000 0.00012 -0.00006 0.00006 2.09602 A52 2.08075 0.00001 -0.00004 0.00001 -0.00002 2.08072 A53 2.10141 -0.00000 0.00006 -0.00005 0.00001 2.10142 A54 2.10099 -0.00000 -0.00002 0.00004 0.00001 2.10100 A55 2.10053 0.00002 0.00008 -0.00000 0.00008 2.10061 A56 2.09617 0.00000 -0.00005 0.00008 0.00002 2.09619 A57 2.08636 -0.00002 -0.00002 -0.00008 -0.00010 2.08627 A58 2.11682 0.00002 -0.00001 0.00006 0.00004 2.11686 A59 2.08428 -0.00002 0.00006 -0.00007 -0.00001 2.08426 A60 2.08160 -0.00000 -0.00004 0.00002 -0.00003 2.08158 A61 2.15593 0.00013 -0.00166 0.00082 -0.00083 2.15510 A62 1.97094 -0.00003 0.00095 -0.00007 0.00089 1.97183 A63 2.15544 -0.00010 0.00078 -0.00078 0.00000 2.15545 A64 2.01452 0.00003 -0.00029 0.00022 -0.00008 2.01444 A65 1.92941 0.00000 -0.00004 0.00006 0.00001 1.92943 A66 1.83931 0.00008 0.00004 0.00031 0.00034 1.83965 A67 1.92531 -0.00001 0.00003 0.00006 0.00009 1.92540 A68 1.93369 -0.00003 -0.00008 -0.00010 -0.00017 1.93351 A69 1.90269 -0.00001 0.00001 -0.00013 -0.00012 1.90256 A70 1.93312 -0.00003 0.00005 -0.00018 -0.00013 1.93299 A71 2.19508 -0.00017 -0.00052 0.00019 -0.00033 2.19475 A72 1.93789 -0.00003 0.00020 -0.00058 -0.00039 1.93750 A73 2.14926 0.00020 0.00030 0.00043 0.00072 2.14998 A74 2.01405 -0.00001 0.00004 -0.00001 0.00003 2.01408 A75 1.84120 0.00007 -0.00005 0.00032 0.00027 1.84146 A76 1.92815 -0.00000 -0.00015 0.00015 0.00000 1.92815 A77 1.92800 -0.00001 -0.00023 0.00017 -0.00006 1.92794 A78 1.93185 -0.00001 0.00021 -0.00021 0.00000 1.93185 A79 1.93160 -0.00002 0.00012 -0.00017 -0.00005 1.93156 A80 1.90277 -0.00002 0.00009 -0.00025 -0.00015 1.90261 D1 -0.89736 0.00004 0.00185 0.00048 0.00233 -0.89503 D2 -2.99392 0.00008 0.00098 0.00103 0.00202 -2.99190 D3 1.32198 0.00003 0.00239 0.00025 0.00264 1.32462 D4 1.28800 -0.00002 0.00121 0.00038 0.00159 1.28959 D5 -0.80856 0.00001 0.00035 0.00093 0.00127 -0.80728 D6 -2.77584 -0.00004 0.00175 0.00014 0.00189 -2.77395 D7 -2.97766 -0.00001 0.00092 -0.00038 0.00054 -2.97712 D8 1.20896 0.00002 0.00005 0.00017 0.00022 1.20919 D9 -0.75832 -0.00003 0.00146 -0.00061 0.00084 -0.75748 D10 0.60407 -0.00000 0.00023 -0.00034 -0.00012 0.60396 D11 -2.54311 -0.00002 -0.00067 -0.00092 -0.00159 -2.54470 D12 -1.58258 -0.00002 0.00053 -0.00009 0.00044 -1.58214 D13 1.55342 -0.00004 -0.00037 -0.00067 -0.00104 1.55238 D14 2.64573 0.00002 0.00091 0.00002 0.00093 2.64666 D15 -0.50146 0.00001 0.00002 -0.00056 -0.00054 -0.50201 D16 -2.38110 -0.00004 0.00693 -0.00023 0.00669 -2.37440 D17 0.80639 -0.00002 0.00762 -0.00099 0.00663 0.81302 D18 -0.20377 0.00004 0.00726 -0.00004 0.00722 -0.19655 D19 2.98371 0.00006 0.00796 -0.00080 0.00716 2.99087 D20 1.88677 -0.00001 0.00721 0.00045 0.00766 1.89443 D21 -1.20893 0.00001 0.00791 -0.00031 0.00760 -1.20133 D22 0.63340 -0.00004 -0.00254 0.00000 -0.00254 0.63085 D23 -2.50818 0.00003 -0.00467 0.00194 -0.00273 -2.51091 D24 2.70350 -0.00004 -0.00277 -0.00044 -0.00321 2.70030 D25 -0.43807 0.00003 -0.00490 0.00150 -0.00340 -0.44147 D26 -1.51976 0.00003 -0.00267 0.00008 -0.00260 -1.52235 D27 1.62185 0.00010 -0.00481 0.00202 -0.00279 1.61907 D28 0.65039 0.00012 0.02426 0.00125 0.02551 0.67590 D29 -2.53461 0.00009 0.02693 0.00017 0.02710 -2.50751 D30 2.83305 0.00005 0.02458 0.00108 0.02567 2.85872 D31 -0.35195 0.00002 0.02726 0.00000 0.02726 -0.32469 D32 -1.34335 0.00008 0.02565 0.00102 0.02668 -1.31667 D33 1.75484 0.00005 0.02833 -0.00006 0.02827 1.78311 D34 3.06226 0.00003 -0.00087 0.00089 0.00002 3.06228 D35 -0.04477 -0.00004 0.00107 -0.00091 0.00016 -0.04461 D36 -0.07935 -0.00004 0.00133 -0.00111 0.00022 -0.07913 D37 3.09680 -0.00011 0.00327 -0.00291 0.00036 3.09716 D38 -0.44325 -0.00002 0.00440 -0.00189 0.00251 -0.44074 D39 2.68106 -0.00003 0.00571 -0.00265 0.00306 2.68412 D40 2.69836 0.00006 0.00212 0.00019 0.00231 2.70067 D41 -0.46051 0.00005 0.00343 -0.00057 0.00286 -0.45765 D42 -0.29884 0.00007 0.00106 0.00106 0.00212 -0.29672 D43 2.89963 0.00006 0.00054 0.00076 0.00129 2.90093 D44 2.87641 -0.00001 0.00294 -0.00068 0.00226 2.87868 D45 -0.20830 -0.00001 0.00242 -0.00098 0.00144 -0.20686 D46 -0.01820 0.00001 -0.00148 -0.00032 -0.00181 -0.02001 D47 3.12914 0.00003 -0.00056 0.00027 -0.00029 3.12885 D48 3.06522 0.00002 -0.00095 -0.00000 -0.00096 3.06427 D49 -0.07062 0.00003 -0.00003 0.00059 0.00056 -0.07006 D50 2.60788 0.00004 0.00046 0.00289 0.00335 2.61123 D51 -0.52436 0.00005 -0.00011 0.00355 0.00344 -0.52092 D52 -0.53966 0.00003 -0.00050 0.00228 0.00178 -0.53788 D53 2.61128 0.00004 -0.00106 0.00294 0.00187 2.61315 D54 3.13503 -0.00000 -0.00031 0.00013 -0.00018 3.13485 D55 -0.03998 -0.00001 -0.00027 0.00008 -0.00019 -0.04017 D56 -0.01556 -0.00001 0.00024 -0.00050 -0.00026 -0.01582 D57 3.09262 -0.00002 0.00027 -0.00055 -0.00028 3.09234 D58 -3.13517 -0.00000 0.00023 -0.00019 0.00004 -3.13513 D59 -0.03663 0.00003 0.00080 0.00022 0.00102 -0.03560 D60 0.01552 0.00001 -0.00032 0.00045 0.00013 0.01565 D61 3.11407 0.00003 0.00025 0.00085 0.00111 3.11518 D62 0.00739 0.00001 -0.00005 0.00022 0.00017 0.00756 D63 3.13338 0.00000 -0.00007 0.00018 0.00011 3.13349 D64 -3.10076 0.00001 -0.00008 0.00026 0.00018 -3.10058 D65 0.02523 0.00001 -0.00009 0.00022 0.00013 0.02536 D66 0.00129 0.00000 -0.00006 0.00013 0.00007 0.00136 D67 3.13492 -0.00000 0.00015 -0.00012 0.00003 3.13495 D68 -3.12462 0.00001 -0.00005 0.00018 0.00013 -3.12449 D69 0.00901 0.00000 0.00016 -0.00007 0.00009 0.00910 D70 -0.00130 -0.00001 -0.00002 -0.00019 -0.00021 -0.00150 D71 -3.13761 -0.00001 0.00007 -0.00030 -0.00023 -3.13784 D72 -3.13493 -0.00000 -0.00023 0.00007 -0.00017 -3.13510 D73 0.01194 -0.00000 -0.00015 -0.00004 -0.00019 0.01175 D74 -0.00736 0.00000 0.00022 -0.00011 0.00010 -0.00726 D75 -3.10619 -0.00002 -0.00036 -0.00052 -0.00087 -3.10706 D76 3.12898 0.00001 0.00013 -0.00000 0.00013 3.12911 D77 0.03016 -0.00002 -0.00044 -0.00041 -0.00085 0.02931 D78 -3.13950 -0.00000 0.00118 -0.00047 0.00071 -3.13878 D79 -0.03172 0.00001 0.00197 -0.00030 0.00167 -0.03006 D80 0.01884 0.00001 -0.00009 0.00027 0.00018 0.01902 D81 3.12661 0.00002 0.00070 0.00044 0.00113 3.12774 D82 3.13747 -0.00000 -0.00100 0.00044 -0.00056 3.13691 D83 -0.03786 0.00001 -0.00109 0.00076 -0.00034 -0.03820 D84 -0.02070 -0.00001 0.00026 -0.00029 -0.00003 -0.02073 D85 3.08716 0.00000 0.00017 0.00003 0.00020 3.08735 D86 -0.00674 -0.00000 -0.00004 -0.00010 -0.00014 -0.00689 D87 3.13182 -0.00000 0.00012 -0.00014 -0.00002 3.13180 D88 -3.11480 -0.00001 -0.00085 -0.00025 -0.00110 -3.11590 D89 0.02376 -0.00001 -0.00069 -0.00029 -0.00098 0.02278 D90 -0.00420 -0.00000 0.00002 -0.00007 -0.00005 -0.00425 D91 -3.13589 0.00000 -0.00006 0.00009 0.00003 -3.13586 D92 3.14045 -0.00000 -0.00014 -0.00004 -0.00017 3.14027 D93 0.00876 -0.00000 -0.00022 0.00013 -0.00010 0.00866 D94 0.00237 0.00000 0.00013 0.00006 0.00020 0.00257 D95 -3.12272 0.00000 -0.00007 0.00016 0.00009 -3.12263 D96 3.13406 0.00000 0.00022 -0.00010 0.00012 3.13418 D97 0.00897 0.00000 0.00002 -0.00000 0.00001 0.00898 D98 0.01044 0.00000 -0.00028 0.00012 -0.00015 0.01028 D99 -3.09746 -0.00001 -0.00019 -0.00019 -0.00038 -3.09784 D100 3.13563 0.00000 -0.00007 0.00003 -0.00005 3.13558 D101 0.02772 -0.00001 0.00001 -0.00029 -0.00028 0.02745 D102 -3.10929 0.00003 -0.00153 0.00068 -0.00085 -3.11014 D103 -0.01109 0.00001 0.00108 -0.00035 0.00072 -0.01037 D104 1.04642 -0.00001 0.00014 -0.00015 -0.00001 1.04641 D105 3.13658 0.00000 0.00005 -0.00006 -0.00001 3.13657 D106 -1.05930 0.00001 0.00014 -0.00006 0.00008 -1.05922 D107 3.10855 -0.00000 -0.00034 0.00075 0.00042 3.10896 D108 0.01143 0.00002 0.00036 0.00003 0.00039 0.01182 D109 3.13629 -0.00000 0.00006 0.00011 0.00017 3.13646 D110 -1.05850 0.00002 0.00020 0.00013 0.00033 -1.05817 D111 1.04827 -0.00001 0.00007 0.00003 0.00010 1.04837 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.053732 0.001800 NO RMS Displacement 0.010517 0.001200 NO Predicted change in Energy=-6.646088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057769 0.092137 -0.215170 2 6 0 -0.007908 0.229076 1.325415 3 6 0 1.376866 0.119619 1.951315 4 6 0 2.399152 0.665846 1.246421 5 1 0 3.401088 0.689991 1.665711 6 6 0 2.203665 1.271232 -0.056606 7 6 0 1.093625 1.044536 -0.801815 8 6 0 0.873886 1.665646 -2.122031 9 6 0 1.400349 2.939844 -2.411141 10 6 0 1.207409 3.534205 -3.655250 11 6 0 0.474111 2.874944 -4.644204 12 6 0 -0.063788 1.616296 -4.371519 13 6 0 0.128950 1.020562 -3.126660 14 1 0 -0.270687 0.028420 -2.948298 15 1 0 -0.633576 1.090739 -5.133381 16 1 0 0.317665 3.340540 -5.613481 17 1 0 1.618680 4.521725 -3.848081 18 1 0 1.939908 3.480473 -1.638981 19 1 0 3.008525 1.883187 -0.454119 20 6 0 1.560498 -0.549895 3.253789 21 6 0 0.516452 -0.640078 4.194063 22 6 0 0.703372 -1.272105 5.422165 23 6 0 1.936471 -1.840116 5.744297 24 6 0 2.980866 -1.772547 4.819060 25 6 0 2.793749 -1.143156 3.591781 26 1 0 3.604483 -1.136621 2.869516 27 1 0 3.942050 -2.225615 5.047842 28 1 0 2.080057 -2.337361 6.699669 29 1 0 -0.119455 -1.317549 6.130981 30 1 0 -0.444581 -0.185756 3.978610 31 1 0 -0.647504 -0.578850 1.695108 32 6 0 -0.771012 1.524717 1.659180 33 8 0 -1.739625 1.909013 1.039321 34 8 0 -0.282586 2.157962 2.740356 35 6 0 -0.982854 3.355160 3.123774 36 1 0 -2.027194 3.131080 3.355935 37 1 0 -0.461339 3.725562 4.006346 38 1 0 -0.947628 4.090500 2.316125 39 6 0 0.315966 -1.358179 -0.646420 40 8 0 1.091764 -1.713205 -1.504982 41 8 0 -0.487874 -2.214277 0.025069 42 6 0 -0.353483 -3.599224 -0.337341 43 1 0 -1.060092 -4.136150 0.295936 44 1 0 -0.594978 -3.743223 -1.393697 45 1 0 0.667302 -3.944491 -0.155225 46 1 0 -0.940161 0.351816 -0.587297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548053 0.000000 3 C 2.536618 1.523592 0.000000 4 C 2.819125 2.447641 1.356579 0.000000 5 H 3.882387 3.456805 2.122350 1.086399 0.000000 6 C 2.453625 2.808403 2.457958 1.450030 2.176704 7 C 1.524537 2.530505 2.918119 2.458267 3.396877 8 C 2.603477 3.837470 4.385810 3.830470 4.656784 9 C 3.838521 4.826313 5.194732 4.421135 5.068088 10 C 5.000365 6.099827 6.566710 5.802940 6.419845 11 C 5.247256 6.547466 7.204697 6.579161 7.290832 12 C 4.428664 5.863664 6.655355 6.207308 7.022218 13 C 3.056765 4.523953 5.306112 4.939988 5.812313 14 H 2.753531 4.286484 5.170006 5.012985 5.933691 15 H 5.065961 6.545989 7.428181 7.076712 7.916234 16 H 6.305666 7.611536 8.289896 7.651459 8.337838 17 H 5.937654 6.916480 7.284917 6.436684 6.947019 18 H 4.129225 4.811778 4.950008 4.056917 4.565394 19 H 3.460045 3.873201 3.399793 2.178323 2.464042 20 C 3.834590 2.604865 1.475943 2.492166 2.728934 21 C 4.493092 3.042947 2.519399 3.733443 4.059899 22 C 5.835882 4.420727 3.799644 4.905931 5.023788 23 C 6.540518 5.252493 4.305860 5.169604 5.018108 24 C 6.112693 5.014461 3.791710 4.364390 4.022971 25 C 4.848135 3.855998 2.508642 2.988128 2.727460 26 H 4.858427 4.159176 2.717261 2.708532 2.197050 27 H 6.939663 5.956857 4.654973 5.019152 4.498023 28 H 7.603099 6.311006 5.392411 6.233698 6.020857 29 H 6.503250 5.049550 4.666266 5.842616 6.030181 30 H 4.232892 2.720701 2.742417 4.034464 4.572265 31 H 2.144014 1.094761 2.156751 3.321551 4.242867 32 C 2.500470 1.540264 2.583220 3.310283 4.254789 33 O 2.847000 2.429585 3.707585 4.326411 5.320274 34 O 3.621962 2.407926 2.744305 3.413206 4.108437 35 C 4.783175 3.735909 4.172728 4.711139 5.333668 36 H 5.131768 4.077028 4.757046 5.488167 6.187247 37 H 5.593965 4.429267 4.539270 5.016120 5.441655 38 H 4.837891 4.095751 4.615653 4.906472 5.558582 39 C 1.534946 2.551941 3.171376 3.466870 4.365654 40 O 2.447861 3.604564 3.922565 3.865147 4.600176 41 O 2.382224 2.809136 3.554540 4.256963 5.123525 42 C 3.716208 4.188086 4.697005 5.317530 6.042052 43 H 4.403323 4.606747 5.175965 5.994076 6.713423 44 H 4.065094 4.849472 5.477118 5.947682 6.706855 45 H 4.082829 4.479606 4.632277 5.120461 5.680477 46 H 1.096255 2.131344 3.444863 3.822584 4.902739 6 7 8 9 10 6 C 0.000000 7 C 1.356066 0.000000 8 C 2.487941 1.475477 0.000000 9 C 2.995566 2.505235 1.408662 0.000000 10 C 4.366212 3.788600 2.439982 1.392228 0.000000 11 C 5.158420 4.300947 2.825523 2.418409 1.396560 12 C 4.886602 3.795958 2.437594 2.781827 2.409846 13 C 3.713826 2.517157 1.407247 2.410823 2.785835 14 H 4.003609 2.738838 2.161776 3.399602 3.869765 15 H 5.818604 4.663456 3.416313 3.868674 3.397737 16 H 6.222370 5.387567 3.912145 3.404078 2.159587 17 H 5.028240 4.652555 3.419234 2.148212 1.086980 18 H 2.730242 2.711241 2.159476 1.086109 2.145876 19 H 1.086418 2.119214 2.717708 2.744574 4.027048 20 C 3.832608 4.382705 5.854869 6.655475 8.033639 21 C 4.956611 5.303758 6.733288 7.564776 8.917050 22 C 6.223856 6.652597 8.097799 8.921153 10.283683 23 C 6.588047 7.202998 8.677474 9.468189 10.852020 24 C 5.800065 6.564440 8.027408 8.773851 10.154836 25 C 4.414544 5.194238 6.650029 7.392396 8.770042 26 H 4.040079 4.953839 6.342270 7.025746 8.374673 27 H 6.426922 7.281889 8.715654 9.422242 10.788772 28 H 7.660580 8.287493 9.762238 10.550723 11.935709 29 H 7.098233 7.423925 8.831669 9.664525 11.003199 30 H 5.041725 5.170315 6.510289 7.348610 8.651185 31 H 3.823673 3.449860 4.682194 5.782404 6.998875 32 C 3.443382 3.124730 4.125906 4.825444 6.016258 33 O 4.142144 3.487750 4.108991 4.777838 5.776266 34 O 3.845872 3.959880 5.022211 5.475539 6.709539 35 C 4.960995 5.006095 5.815531 6.040482 7.126323 36 H 5.744967 5.601791 6.369606 6.711467 7.731875 37 H 5.443672 5.720509 6.601748 6.728103 7.843558 38 H 4.848584 4.813123 5.375412 5.402226 6.372674 39 C 3.290151 2.530206 3.410604 4.771072 5.812327 40 O 3.498712 2.845977 3.441635 4.750496 5.672066 41 O 4.404524 3.715474 4.638775 6.005454 7.033049 42 C 5.508100 4.886141 5.693014 7.080677 8.020643 43 H 6.325834 5.716910 6.576296 7.965659 8.921198 44 H 5.896183 5.111198 5.651893 7.048397 7.830975 45 H 5.438190 5.048785 5.948499 7.281524 8.274829 46 H 3.318223 2.159204 2.715202 3.937294 4.914467 11 12 13 14 15 11 C 0.000000 12 C 1.395668 0.000000 13 C 2.420910 1.393456 0.000000 14 H 3.396104 2.142362 1.084375 0.000000 15 H 2.156305 1.086877 2.147860 2.456583 0.000000 16 H 1.086625 2.158934 3.406199 4.291794 2.489369 17 H 2.157716 3.397971 3.872711 4.956724 4.300735 18 H 3.398027 3.867392 3.397634 4.303221 4.954238 19 H 4.996363 4.985615 4.022256 4.518221 5.982338 20 C 8.676868 8.091724 6.725013 6.492578 8.823280 21 C 9.511684 8.876773 7.516707 7.216634 9.556125 22 C 10.889553 10.239514 8.869538 8.526712 10.899084 23 C 11.501793 10.875548 9.494445 9.161014 11.555039 24 C 10.836806 10.257724 8.892095 8.610919 10.968759 25 C 9.452899 8.899114 7.544553 7.316830 9.636664 26 H 9.074573 8.571310 7.258574 7.086694 9.325698 27 H 11.488171 10.933041 9.586443 9.314832 11.644392 28 H 12.586923 11.949840 10.565946 10.208143 12.614942 29 H 11.577302 10.904726 9.551565 9.179750 11.530396 30 H 9.195912 8.550851 7.229731 6.932400 9.202910 31 H 7.305723 6.477912 5.139110 4.698084 7.029651 32 C 6.565523 6.072716 4.895750 4.870122 6.807798 33 O 6.175443 5.671975 4.651485 4.647098 6.324173 34 O 7.457773 7.135828 5.990402 6.074198 7.953483 35 C 7.918007 7.749048 6.764198 6.960204 8.569143 36 H 8.385962 8.115607 7.150335 7.242595 8.841587 37 H 8.742461 8.648449 7.651486 7.878597 9.513494 38 H 7.207294 7.185224 6.340934 6.683779 8.036936 39 C 5.824656 4.782057 3.441653 2.750538 5.199197 40 O 5.593507 4.542896 3.321195 2.640585 4.899406 41 O 6.973357 5.846634 4.558296 3.730653 6.128130 42 C 7.819772 6.600012 5.418069 4.470319 6.713882 43 H 8.712876 7.474516 6.302354 5.337776 7.548495 44 H 7.450428 6.154187 5.120633 4.092339 6.111785 45 H 8.166576 7.016693 5.811283 4.946221 7.199157 46 H 4.982452 4.085005 2.835240 2.475299 4.615938 16 17 18 19 20 16 H 0.000000 17 H 2.490878 0.000000 18 H 4.295102 2.463233 0.000000 19 H 5.998635 4.518023 2.257689 0.000000 20 C 9.762612 8.727043 6.350355 4.665324 0.000000 21 C 10.586442 9.619523 7.282141 5.846614 1.407936 22 C 11.967069 10.970129 8.600919 7.056934 2.440924 23 C 12.588044 11.514675 9.100630 7.309764 2.829957 24 C 11.919489 10.797812 8.389523 6.416508 2.441802 25 C 10.534295 9.424607 7.033339 5.057093 1.409647 26 H 10.139496 9.004799 6.664451 4.530006 2.160969 27 H 12.561133 11.404477 9.015632 6.930029 3.420300 28 H 13.673267 12.590273 10.168575 8.357737 3.916512 29 H 12.642043 11.691874 9.361319 7.961941 3.419031 30 H 10.248122 9.363468 7.119294 5.987784 2.162939 31 H 8.349170 7.866283 5.855677 4.903810 2.702887 32 C 7.574564 6.709889 4.695949 4.345047 3.504673 33 O 7.109253 6.480060 4.814743 4.977545 4.673426 34 O 8.458451 7.253255 5.085972 4.594734 3.315579 35 C 8.833526 7.532305 5.589461 5.558698 4.662081 36 H 9.273223 8.192933 6.388205 6.436786 5.141162 37 H 9.658994 8.164091 6.139689 5.943908 4.788914 38 H 8.064866 6.690989 4.934862 5.310144 5.357535 39 C 6.837372 6.820628 5.199511 4.218211 4.172986 40 O 6.558912 6.681475 5.264180 4.208601 4.921271 41 O 7.956013 8.050627 6.410411 5.407739 4.170208 42 C 8.743479 9.064466 7.554867 6.432229 5.085071 43 H 9.629139 9.965315 8.411709 7.304015 5.336442 44 H 8.295733 8.901329 7.659477 6.747186 6.036766 45 H 9.109692 9.285426 7.677965 6.287488 4.893103 46 H 5.981398 5.879500 4.380563 4.237328 4.671223 21 22 23 24 25 21 C 0.000000 22 C 1.393783 0.000000 23 C 2.420696 1.395327 0.000000 24 C 2.783243 2.408558 1.396921 0.000000 25 C 2.408716 2.781476 2.419505 1.391891 0.000000 26 H 3.396604 3.866629 3.397283 2.143367 1.085817 27 H 3.870089 3.396812 2.157778 1.086962 2.147190 28 H 3.406419 2.159177 1.086557 2.160361 3.405062 29 H 2.148254 1.086982 2.156255 3.397079 3.868425 30 H 1.084626 2.140514 3.394697 3.867550 3.398975 31 H 2.757412 4.024478 4.966251 4.934476 3.969639 32 C 3.573449 4.914884 5.944808 5.910447 4.853866 33 O 4.641137 5.941134 7.050280 7.079784 6.031772 34 O 3.252807 4.464255 5.471060 5.515435 4.591965 35 C 4.399473 5.434845 6.510030 6.699137 5.892080 36 H 4.625390 5.577933 6.791738 7.160095 6.447187 37 H 4.477736 5.323323 6.304501 6.537467 5.871275 38 H 5.296089 6.413332 7.432537 7.488195 6.558686 39 C 4.897565 6.081548 6.610565 6.094659 4.914061 40 O 5.827668 6.952035 7.299430 6.600435 5.403583 41 O 4.568073 5.606729 6.223103 5.933770 4.963647 42 C 5.481511 6.301138 6.732360 6.406489 5.601370 43 H 5.468401 6.131133 6.628408 6.509578 5.888353 44 H 6.487515 7.365332 7.809034 7.434284 6.564969 45 H 5.464267 6.184677 6.390895 5.900291 5.138999 46 H 5.095781 6.438320 7.291684 7.008286 5.800149 26 27 28 29 30 26 H 0.000000 27 H 2.458651 0.000000 28 H 4.293684 2.491593 0.000000 29 H 4.953545 4.300418 2.490237 0.000000 30 H 4.304550 4.954474 4.290380 2.453438 0.000000 31 H 4.446317 5.917488 5.964694 4.527856 2.325959 32 C 5.262375 6.910932 6.960659 5.338540 2.900350 33 O 6.417553 8.089798 8.041219 6.241847 3.834660 34 O 5.097084 6.510590 6.439423 4.858201 2.655660 35 C 6.425294 7.687767 7.387370 5.623429 3.682196 36 H 7.082772 8.196866 7.612747 5.579484 3.727438 37 H 6.439263 7.476032 7.104345 5.483057 3.911452 38 H 6.953470 8.441833 8.348637 6.669782 4.615548 39 C 4.819257 6.806288 7.618126 6.791495 4.831554 40 O 5.077641 7.164231 8.287496 7.741546 5.896036 41 O 5.098981 6.697209 7.152601 6.182396 4.443789 42 C 5.658077 7.024144 7.552081 6.862944 5.503408 43 H 6.113816 7.159063 7.355540 6.548058 5.435675 44 H 6.527238 8.023789 8.639145 7.920278 6.445144 45 H 5.065593 6.383606 7.181108 6.858294 5.696751 46 H 5.900745 7.888849 8.333863 6.971054 4.624078 31 32 33 34 35 31 H 0.000000 32 C 2.107496 0.000000 33 O 2.795040 1.212485 0.000000 34 O 2.952262 1.344806 2.253544 0.000000 35 C 4.198807 2.353813 2.647450 1.438981 0.000000 36 H 4.292491 2.652805 2.634929 2.090348 1.093049 37 H 4.889217 3.232461 3.706360 2.022882 1.090004 38 H 4.720018 2.654433 2.648844 2.087333 1.092824 39 C 2.649222 3.848168 4.212092 4.918512 6.173885 40 O 3.814760 4.895508 5.254589 5.907425 7.170617 41 O 2.342890 4.090301 4.426862 5.150864 6.392621 42 C 3.652391 5.514998 5.844422 6.528586 7.793515 43 H 3.844775 5.829873 6.128489 6.796731 8.007644 44 H 4.422299 6.091160 6.259198 7.211932 8.422887 45 H 4.059555 5.939112 6.440788 6.821042 8.170664 46 H 2.482169 2.539875 2.389538 3.842896 4.774301 36 37 38 39 40 36 H 0.000000 37 H 1.796759 0.000000 38 H 1.779650 1.796247 0.000000 39 C 6.454665 6.935190 6.329411 0.000000 40 O 7.538138 7.897282 7.241752 1.210387 0.000000 41 O 6.483597 7.150731 6.723878 1.352761 2.255524 42 C 7.857392 8.516557 8.156332 2.359232 2.647489 43 H 7.944276 8.713906 8.471811 3.240169 3.707351 44 H 8.477399 9.217433 8.674927 2.660202 2.641677 45 H 8.345794 8.798990 8.560179 2.655884 2.642092 46 H 4.945203 5.719527 4.733675 2.122600 3.038944 41 42 43 44 45 41 O 0.000000 42 C 1.437874 0.000000 43 H 2.023461 1.090241 0.000000 44 H 2.088550 1.093135 1.795991 0.000000 45 H 2.088199 1.092875 1.795596 1.779795 0.000000 46 H 2.676638 4.002173 4.575623 4.187932 4.607481 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.755911 0.495976 0.588409 2 6 0 -0.613473 -0.216589 0.704630 3 6 0 -1.371720 -0.179415 -0.616358 4 6 0 -0.622508 -0.289553 -1.741906 5 1 0 -1.102337 -0.344959 -2.715024 6 6 0 0.824134 -0.380390 -1.702356 7 6 0 1.542553 -0.029942 -0.606922 8 6 0 3.013277 -0.131770 -0.546635 9 6 0 3.693093 -1.128171 -1.274210 10 6 0 5.080921 -1.230695 -1.232729 11 6 0 5.829266 -0.344687 -0.454686 12 6 0 5.171476 0.642184 0.281036 13 6 0 3.782473 0.745662 0.239999 14 1 0 3.295381 1.540336 0.794169 15 1 0 5.742016 1.340374 0.887927 16 1 0 6.912053 -0.427649 -0.416707 17 1 0 5.578552 -2.014246 -1.798358 18 1 0 3.121556 -1.847821 -1.853074 19 1 0 1.334645 -0.693314 -2.608866 20 6 0 -2.840065 -0.030943 -0.634453 21 6 0 -3.638515 -0.430764 0.454079 22 6 0 -5.024670 -0.288380 0.423534 23 6 0 -5.653891 0.265238 -0.692050 24 6 0 -4.877648 0.680224 -1.776772 25 6 0 -3.493197 0.539927 -1.745593 26 1 0 -2.903650 0.905755 -2.580819 27 1 0 -5.351226 1.129613 -2.645829 28 1 0 -6.734068 0.380896 -0.713161 29 1 0 -5.614755 -0.614920 1.276001 30 1 0 -3.176832 -0.886293 1.323421 31 1 0 -1.186345 0.307269 1.476570 32 6 0 -0.372944 -1.626565 1.276055 33 8 0 0.438257 -1.866823 2.144587 34 8 0 -1.191571 -2.553687 0.748041 35 6 0 -1.039236 -3.884105 1.274774 36 1 0 -1.231101 -3.895017 2.350797 37 1 0 -1.773287 -4.491120 0.744858 38 1 0 -0.026835 -4.251751 1.089987 39 6 0 0.599831 2.022012 0.534438 40 8 0 1.187079 2.766774 -0.217563 41 8 0 -0.253480 2.456388 1.490021 42 6 0 -0.436994 3.881176 1.551531 43 1 0 -1.148203 4.048821 2.360667 44 1 0 0.512441 4.380252 1.762339 45 1 0 -0.834015 4.256475 0.605010 46 1 0 1.295273 0.273488 1.516506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394296 0.1347293 0.1178934 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.8864768884 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001463 -0.000158 0.000029 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27739474 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104319 -0.000029476 -0.000009187 2 6 -0.000055216 0.000080731 0.000009148 3 6 -0.000010652 -0.000019037 0.000016722 4 6 -0.000016043 0.000067997 -0.000077463 5 1 -0.000014466 0.000003178 0.000011106 6 6 0.000017575 -0.000021241 0.000094001 7 6 -0.000031546 0.000007852 -0.000051453 8 6 0.000031750 -0.000063158 0.000096264 9 6 0.000037996 0.000022538 -0.000025026 10 6 0.000008682 0.000002765 0.000012847 11 6 -0.000012157 -0.000011621 -0.000007990 12 6 -0.000008222 -0.000000832 -0.000028341 13 6 -0.000013372 0.000005978 -0.000004535 14 1 -0.000029843 0.000003201 0.000005872 15 1 -0.000006352 -0.000007690 -0.000001837 16 1 -0.000001365 0.000004877 -0.000006708 17 1 0.000008030 0.000010294 0.000001184 18 1 -0.000014390 0.000013047 0.000000447 19 1 -0.000003240 0.000000011 -0.000014566 20 6 -0.000030813 0.000025414 -0.000030782 21 6 -0.000005126 0.000014538 0.000033588 22 6 -0.000012894 -0.000003893 -0.000003378 23 6 0.000016018 -0.000003162 -0.000006411 24 6 -0.000001932 -0.000002119 0.000023569 25 6 0.000044181 -0.000039690 -0.000014535 26 1 -0.000004172 -0.000009899 0.000010081 27 1 0.000010192 -0.000007795 -0.000002466 28 1 -0.000001724 -0.000005563 0.000009180 29 1 -0.000007958 0.000002779 0.000008245 30 1 -0.000006356 0.000011628 -0.000015128 31 1 -0.000000584 -0.000048348 -0.000000856 32 6 -0.000042545 -0.000022975 -0.000284947 33 8 0.000058469 -0.000068963 0.000089538 34 8 0.000016386 0.000079423 0.000128059 35 6 0.000042769 -0.000092885 -0.000007251 36 1 -0.000018618 0.000006935 0.000006858 37 1 -0.000003469 0.000026041 0.000021707 38 1 -0.000000264 0.000015744 -0.000010592 39 6 -0.000038400 0.000067354 0.000022650 40 8 0.000016046 0.000006080 -0.000023997 41 8 0.000007958 -0.000077985 -0.000030183 42 6 -0.000016732 0.000100052 0.000047073 43 1 -0.000008255 -0.000031942 0.000002993 44 1 -0.000000172 -0.000006563 -0.000018792 45 1 0.000016847 -0.000013697 -0.000000546 46 1 -0.000020340 0.000010077 0.000025838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284947 RMS 0.000042098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141995 RMS 0.000023427 Search for a local minimum. Step number 25 out of a maximum of 249 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 21 22 23 24 25 DE= -7.15D-06 DEPred=-6.65D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 1.3652D+00 2.0762D-01 Trust test= 1.08D+00 RLast= 6.92D-02 DXMaxT set to 8.12D-01 ITU= 1 1 -1 1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00119 0.00162 0.00645 0.01044 0.01371 Eigenvalues --- 0.01525 0.01526 0.01738 0.01880 0.02151 Eigenvalues --- 0.02198 0.02270 0.02561 0.02690 0.02698 Eigenvalues --- 0.02721 0.02754 0.02762 0.02775 0.02785 Eigenvalues --- 0.02803 0.02807 0.02830 0.02831 0.02843 Eigenvalues --- 0.02869 0.02870 0.02873 0.02876 0.02887 Eigenvalues --- 0.02889 0.02901 0.02903 0.04263 0.04625 Eigenvalues --- 0.05197 0.05475 0.05696 0.06168 0.06423 Eigenvalues --- 0.06735 0.10313 0.10395 0.10759 0.10763 Eigenvalues --- 0.12706 0.15113 0.15452 0.15703 0.15903 Eigenvalues --- 0.15957 0.15987 0.15994 0.15998 0.15999 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16022 Eigenvalues --- 0.16036 0.16053 0.16117 0.16421 0.16522 Eigenvalues --- 0.17603 0.21109 0.21952 0.21999 0.22029 Eigenvalues --- 0.22065 0.22518 0.22997 0.23085 0.23800 Eigenvalues --- 0.24406 0.24777 0.25019 0.25063 0.25508 Eigenvalues --- 0.26022 0.26599 0.27197 0.28134 0.29153 Eigenvalues --- 0.29950 0.31389 0.31938 0.31942 0.31961 Eigenvalues --- 0.32035 0.32069 0.32134 0.32322 0.32531 Eigenvalues --- 0.32921 0.33187 0.33193 0.33198 0.33254 Eigenvalues --- 0.33273 0.33357 0.33674 0.33683 0.33791 Eigenvalues --- 0.34118 0.34330 0.34692 0.36394 0.38133 Eigenvalues --- 0.43555 0.44991 0.47728 0.50076 0.50125 Eigenvalues --- 0.50245 0.51153 0.51557 0.52009 0.52853 Eigenvalues --- 0.53449 0.54647 0.55114 0.55303 0.55677 Eigenvalues --- 0.56371 0.56560 0.57189 0.57337 0.57518 Eigenvalues --- 0.98538 0.99431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 RFO step: Lambda=-1.38950163D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33203 -0.14031 -0.07130 -0.14236 0.02403 RFO-DIIS coefs: -0.00209 Iteration 1 RMS(Cart)= 0.00285226 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92540 -0.00005 0.00033 -0.00041 -0.00008 2.92532 R2 2.88096 -0.00004 -0.00024 -0.00005 -0.00029 2.88066 R3 2.90063 -0.00005 0.00024 -0.00034 -0.00010 2.90052 R4 2.07162 0.00001 -0.00004 0.00009 0.00005 2.07168 R5 2.87917 -0.00002 0.00001 -0.00003 -0.00002 2.87915 R6 2.06880 0.00004 0.00004 0.00005 0.00009 2.06889 R7 2.91068 -0.00009 0.00013 -0.00049 -0.00036 2.91032 R8 2.56356 0.00002 0.00013 -0.00006 0.00006 2.56363 R9 2.78913 0.00002 -0.00009 -0.00000 -0.00009 2.78903 R10 2.05300 -0.00001 0.00001 -0.00001 -0.00000 2.05300 R11 2.74016 -0.00005 -0.00022 -0.00007 -0.00029 2.73987 R12 2.56259 0.00002 0.00019 -0.00009 0.00010 2.56269 R13 2.05303 0.00000 -0.00003 0.00001 -0.00001 2.05302 R14 2.78825 -0.00005 -0.00010 -0.00012 -0.00023 2.78802 R15 2.66199 0.00005 0.00015 -0.00001 0.00015 2.66213 R16 2.65931 0.00004 0.00014 -0.00000 0.00014 2.65945 R17 2.63093 0.00001 0.00002 -0.00003 -0.00001 2.63092 R18 2.05245 -0.00000 -0.00002 -0.00000 -0.00003 2.05242 R19 2.63912 0.00003 0.00003 0.00002 0.00005 2.63917 R20 2.05409 0.00001 0.00001 0.00001 0.00003 2.05412 R21 2.63743 0.00000 0.00004 -0.00004 -0.00000 2.63743 R22 2.05342 0.00001 0.00001 0.00000 0.00001 2.05344 R23 2.63325 0.00002 0.00003 -0.00002 0.00002 2.63327 R24 2.05390 0.00001 0.00002 -0.00000 0.00001 2.05391 R25 2.04917 0.00001 0.00005 -0.00000 0.00004 2.04922 R26 2.66061 0.00002 0.00017 -0.00005 0.00012 2.66073 R27 2.66385 0.00007 0.00015 0.00000 0.00016 2.66400 R28 2.63387 0.00001 -0.00001 -0.00001 -0.00002 2.63385 R29 2.04965 0.00001 0.00001 0.00003 0.00004 2.04968 R30 2.63679 0.00002 0.00007 -0.00002 0.00006 2.63684 R31 2.05410 0.00001 0.00001 0.00001 0.00003 2.05412 R32 2.63980 0.00001 -0.00002 0.00001 -0.00001 2.63979 R33 2.05329 0.00001 0.00002 0.00000 0.00002 2.05332 R34 2.63029 0.00003 0.00004 0.00000 0.00005 2.63034 R35 2.05406 0.00001 0.00002 0.00001 0.00003 2.05409 R36 2.05190 -0.00001 -0.00002 0.00000 -0.00002 2.05188 R37 2.29126 -0.00011 0.00000 -0.00015 -0.00015 2.29112 R38 2.54131 0.00014 0.00039 0.00007 0.00046 2.54178 R39 2.71928 -0.00004 -0.00011 -0.00013 -0.00024 2.71904 R40 2.06556 0.00002 0.00004 0.00002 0.00006 2.06562 R41 2.05981 0.00002 0.00005 0.00003 0.00008 2.05989 R42 2.06514 0.00002 0.00004 0.00003 0.00007 2.06521 R43 2.28730 0.00003 -0.00009 0.00004 -0.00005 2.28725 R44 2.55635 0.00002 0.00025 -0.00013 0.00013 2.55647 R45 2.71719 -0.00006 -0.00024 -0.00004 -0.00029 2.71690 R46 2.06026 0.00002 0.00005 0.00003 0.00008 2.06034 R47 2.06573 0.00002 0.00006 0.00001 0.00006 2.06579 R48 2.06523 0.00002 0.00005 0.00002 0.00007 2.06531 A1 1.93533 0.00003 0.00023 0.00029 0.00052 1.93585 A2 1.95015 0.00002 -0.00027 0.00020 -0.00007 1.95007 A3 1.85276 -0.00003 -0.00007 -0.00042 -0.00049 1.85227 A4 1.94751 -0.00004 -0.00008 -0.00020 -0.00028 1.94723 A5 1.91762 0.00001 0.00043 -0.00013 0.00030 1.91792 A6 1.85623 0.00001 -0.00025 0.00024 -0.00001 1.85622 A7 1.94326 0.00000 -0.00001 0.00020 0.00019 1.94345 A8 1.87085 -0.00000 -0.00020 -0.00014 -0.00034 1.87050 A9 1.88712 -0.00001 0.00021 -0.00024 -0.00003 1.88709 A10 1.91692 -0.00001 -0.00012 -0.00002 -0.00013 1.91679 A11 2.00613 0.00001 -0.00011 0.00025 0.00015 2.00628 A12 1.83191 0.00001 0.00022 -0.00009 0.00013 1.83204 A13 2.02921 -0.00001 0.00001 0.00004 0.00005 2.02926 A14 2.10388 -0.00004 -0.00004 -0.00017 -0.00021 2.10367 A15 2.15009 0.00005 0.00003 0.00013 0.00016 2.15025 A16 2.09832 -0.00002 -0.00020 -0.00007 -0.00027 2.09805 A17 2.13347 0.00001 0.00017 0.00005 0.00022 2.13368 A18 2.05090 0.00001 0.00004 0.00001 0.00005 2.05096 A19 2.13458 -0.00000 0.00009 0.00002 0.00011 2.13469 A20 2.05340 0.00002 0.00002 0.00003 0.00006 2.05346 A21 2.09384 -0.00001 -0.00009 -0.00007 -0.00016 2.09368 A22 2.03662 -0.00001 -0.00012 0.00001 -0.00011 2.03651 A23 2.10145 -0.00004 0.00006 -0.00024 -0.00018 2.10127 A24 2.14510 0.00005 0.00005 0.00023 0.00028 2.14537 A25 2.10453 0.00005 0.00027 0.00012 0.00039 2.10492 A26 2.12309 -0.00003 -0.00009 -0.00009 -0.00018 2.12292 A27 2.05552 -0.00002 -0.00018 -0.00003 -0.00021 2.05531 A28 2.11504 -0.00000 0.00006 -0.00002 0.00004 2.11508 A29 2.08289 0.00001 0.00006 0.00004 0.00010 2.08299 A30 2.08478 -0.00001 -0.00012 -0.00003 -0.00014 2.08463 A31 2.09906 0.00001 0.00006 0.00003 0.00008 2.09914 A32 2.08741 -0.00001 -0.00010 -0.00000 -0.00010 2.08731 A33 2.09660 -0.00000 0.00004 -0.00002 0.00002 2.09662 A34 2.08257 0.00000 -0.00005 0.00001 -0.00004 2.08253 A35 2.10017 -0.00000 0.00003 -0.00001 0.00002 2.10019 A36 2.10042 -0.00000 0.00002 -0.00000 0.00002 2.10043 A37 2.10225 -0.00001 0.00000 -0.00006 -0.00006 2.10219 A38 2.09574 0.00001 0.00005 0.00004 0.00009 2.09584 A39 2.08518 -0.00000 -0.00005 0.00002 -0.00004 2.08514 A40 2.11182 0.00002 0.00011 0.00007 0.00018 2.11200 A41 2.09102 -0.00000 0.00002 0.00001 0.00003 2.09105 A42 2.07959 -0.00002 -0.00012 -0.00007 -0.00019 2.07940 A43 2.12485 -0.00004 0.00005 -0.00016 -0.00011 2.12474 A44 2.10755 0.00005 0.00000 0.00016 0.00017 2.10771 A45 2.05067 -0.00001 -0.00006 0.00000 -0.00006 2.05061 A46 2.11537 0.00001 -0.00001 0.00005 0.00004 2.11541 A47 2.09157 -0.00002 -0.00011 -0.00004 -0.00015 2.09142 A48 2.07579 0.00001 0.00012 -0.00001 0.00011 2.07590 A49 2.10196 0.00000 0.00003 -0.00004 -0.00001 2.10195 A50 2.08520 -0.00000 -0.00000 0.00001 0.00000 2.08521 A51 2.09602 0.00000 -0.00002 0.00003 0.00001 2.09603 A52 2.08072 0.00001 0.00002 -0.00000 0.00002 2.08074 A53 2.10142 -0.00001 -0.00003 -0.00002 -0.00005 2.10137 A54 2.10100 -0.00000 0.00001 0.00002 0.00003 2.10103 A55 2.10061 0.00000 0.00000 0.00003 0.00003 2.10064 A56 2.09619 0.00000 0.00003 0.00000 0.00004 2.09623 A57 2.08627 -0.00000 -0.00004 -0.00003 -0.00007 2.08620 A58 2.11686 -0.00001 0.00002 -0.00004 -0.00002 2.11684 A59 2.08426 0.00001 -0.00002 0.00007 0.00006 2.08432 A60 2.08158 -0.00001 0.00001 -0.00004 -0.00004 2.08154 A61 2.15510 0.00001 0.00035 -0.00030 0.00005 2.15515 A62 1.97183 -0.00003 0.00001 -0.00013 -0.00012 1.97171 A63 2.15545 0.00002 -0.00036 0.00039 0.00003 2.15548 A64 2.01444 0.00001 0.00012 -0.00012 -0.00001 2.01443 A65 1.92943 0.00001 0.00002 0.00009 0.00011 1.92953 A66 1.83965 0.00003 0.00015 0.00008 0.00023 1.83989 A67 1.92540 -0.00000 0.00005 0.00002 0.00006 1.92546 A68 1.93351 -0.00002 -0.00006 -0.00007 -0.00013 1.93338 A69 1.90256 -0.00001 -0.00006 -0.00005 -0.00011 1.90245 A70 1.93299 -0.00001 -0.00009 -0.00007 -0.00016 1.93283 A71 2.19475 -0.00003 0.00015 -0.00022 -0.00006 2.19469 A72 1.93750 0.00004 -0.00020 0.00020 -0.00000 1.93750 A73 2.14998 -0.00000 0.00007 0.00001 0.00007 2.15005 A74 2.01408 0.00001 0.00002 -0.00001 0.00001 2.01409 A75 1.84146 0.00004 0.00013 0.00017 0.00030 1.84177 A76 1.92815 -0.00000 0.00007 -0.00001 0.00006 1.92821 A77 1.92794 0.00001 0.00009 0.00001 0.00010 1.92803 A78 1.93185 -0.00001 -0.00011 -0.00003 -0.00014 1.93171 A79 1.93156 -0.00001 -0.00007 -0.00007 -0.00014 1.93141 A80 1.90261 -0.00001 -0.00011 -0.00006 -0.00017 1.90245 D1 -0.89503 -0.00000 0.00034 0.00069 0.00103 -0.89400 D2 -2.99190 0.00002 0.00061 0.00069 0.00130 -2.99060 D3 1.32462 0.00001 0.00035 0.00098 0.00133 1.32595 D4 1.28959 -0.00001 0.00021 0.00079 0.00100 1.29059 D5 -0.80728 0.00000 0.00048 0.00079 0.00127 -0.80601 D6 -2.77395 -0.00000 0.00023 0.00108 0.00130 -2.77264 D7 -2.97712 -0.00001 -0.00027 0.00095 0.00068 -2.97644 D8 1.20919 0.00001 0.00000 0.00094 0.00094 1.21013 D9 -0.75748 0.00000 -0.00025 0.00123 0.00098 -0.75650 D10 0.60396 0.00000 0.00017 -0.00049 -0.00032 0.60364 D11 -2.54470 -0.00000 -0.00017 -0.00106 -0.00124 -2.54594 D12 -1.58214 -0.00001 0.00041 -0.00082 -0.00041 -1.58255 D13 1.55238 -0.00002 0.00006 -0.00139 -0.00133 1.55105 D14 2.64666 -0.00001 0.00049 -0.00091 -0.00042 2.64624 D15 -0.50201 -0.00002 0.00015 -0.00148 -0.00134 -0.50334 D16 -2.37440 -0.00001 0.00171 -0.00050 0.00121 -2.37320 D17 0.81302 -0.00002 0.00133 -0.00033 0.00100 0.81402 D18 -0.19655 0.00001 0.00175 -0.00013 0.00163 -0.19493 D19 2.99087 0.00000 0.00137 0.00004 0.00141 2.99229 D20 1.89443 0.00001 0.00208 -0.00025 0.00183 1.89626 D21 -1.20133 0.00000 0.00170 -0.00008 0.00162 -1.19971 D22 0.63085 -0.00001 -0.00047 -0.00056 -0.00103 0.62983 D23 -2.51091 -0.00001 0.00009 -0.00101 -0.00092 -2.51183 D24 2.70030 -0.00002 -0.00079 -0.00062 -0.00142 2.69888 D25 -0.44147 -0.00002 -0.00023 -0.00108 -0.00131 -0.44278 D26 -1.52235 -0.00001 -0.00067 -0.00058 -0.00125 -1.52360 D27 1.61907 -0.00001 -0.00010 -0.00104 -0.00114 1.61793 D28 0.67590 0.00003 0.00246 0.00002 0.00249 0.67838 D29 -2.50751 -0.00003 0.00238 -0.00076 0.00162 -2.50588 D30 2.85872 0.00003 0.00254 0.00027 0.00282 2.86153 D31 -0.32469 -0.00002 0.00247 -0.00051 0.00196 -0.32273 D32 -1.31667 0.00003 0.00249 0.00034 0.00283 -1.31384 D33 1.78311 -0.00003 0.00241 -0.00044 0.00197 1.78508 D34 3.06228 0.00000 0.00048 -0.00037 0.00012 3.06240 D35 -0.04461 -0.00000 -0.00009 0.00015 0.00007 -0.04454 D36 -0.07913 -0.00000 -0.00009 0.00010 0.00001 -0.07913 D37 3.09716 -0.00001 -0.00067 0.00062 -0.00005 3.09711 D38 -0.44074 -0.00004 -0.00069 -0.00098 -0.00167 -0.44240 D39 2.68412 -0.00004 -0.00092 -0.00090 -0.00182 2.68231 D40 2.70067 -0.00003 -0.00009 -0.00146 -0.00155 2.69912 D41 -0.45765 -0.00004 -0.00032 -0.00138 -0.00170 -0.45935 D42 -0.29672 0.00001 0.00063 0.00012 0.00075 -0.29597 D43 2.90093 0.00001 0.00028 0.00033 0.00061 2.90154 D44 2.87868 0.00001 0.00008 0.00063 0.00071 2.87939 D45 -0.20686 0.00001 -0.00027 0.00084 0.00057 -0.20629 D46 -0.02001 -0.00001 -0.00065 0.00013 -0.00052 -0.02053 D47 3.12885 0.00000 -0.00029 0.00072 0.00043 3.12927 D48 3.06427 -0.00000 -0.00028 -0.00008 -0.00037 3.06390 D49 -0.07006 0.00001 0.00007 0.00050 0.00058 -0.06948 D50 2.61123 0.00004 0.00139 0.00188 0.00326 2.61450 D51 -0.52092 0.00005 0.00181 0.00181 0.00363 -0.51729 D52 -0.53788 0.00003 0.00102 0.00127 0.00228 -0.53560 D53 2.61315 0.00004 0.00144 0.00120 0.00265 2.61580 D54 3.13485 -0.00000 0.00009 -0.00018 -0.00010 3.13476 D55 -0.04017 -0.00001 0.00007 -0.00033 -0.00026 -0.04043 D56 -0.01582 -0.00001 -0.00032 -0.00012 -0.00045 -0.01627 D57 3.09234 -0.00001 -0.00034 -0.00027 -0.00061 3.09173 D58 -3.13513 0.00000 -0.00010 0.00013 0.00003 -3.13510 D59 -0.03560 0.00001 0.00007 0.00053 0.00060 -0.03500 D60 0.01565 0.00001 0.00031 0.00007 0.00037 0.01603 D61 3.11518 0.00002 0.00048 0.00047 0.00095 3.11613 D62 0.00756 0.00000 0.00013 0.00008 0.00021 0.00777 D63 3.13349 0.00000 0.00011 0.00002 0.00013 3.13362 D64 -3.10058 0.00001 0.00015 0.00023 0.00037 -3.10020 D65 0.02536 0.00001 0.00013 0.00016 0.00029 0.02565 D66 0.00136 0.00000 0.00009 0.00002 0.00011 0.00147 D67 3.13495 -0.00000 -0.00006 -0.00003 -0.00010 3.13486 D68 -3.12449 0.00000 0.00011 0.00008 0.00020 -3.12429 D69 0.00910 -0.00000 -0.00004 0.00003 -0.00001 0.00910 D70 -0.00150 -0.00000 -0.00011 -0.00008 -0.00018 -0.00169 D71 -3.13784 -0.00001 -0.00017 -0.00016 -0.00033 -3.13817 D72 -3.13510 0.00000 0.00005 -0.00003 0.00002 -3.13507 D73 0.01175 -0.00000 -0.00001 -0.00011 -0.00012 0.01163 D74 -0.00726 -0.00000 -0.00010 0.00003 -0.00007 -0.00733 D75 -3.10706 -0.00001 -0.00028 -0.00037 -0.00065 -3.10771 D76 3.12911 0.00000 -0.00004 0.00012 0.00008 3.12918 D77 0.02931 -0.00001 -0.00022 -0.00029 -0.00050 0.02881 D78 -3.13878 -0.00000 -0.00010 -0.00002 -0.00012 -3.13890 D79 -0.03006 -0.00000 0.00008 -0.00013 -0.00005 -0.03011 D80 0.01902 0.00000 0.00012 -0.00010 0.00002 0.01904 D81 3.12774 -0.00000 0.00030 -0.00021 0.00009 3.12784 D82 3.13691 0.00000 0.00011 0.00002 0.00013 3.13703 D83 -0.03820 -0.00000 0.00028 -0.00022 0.00005 -0.03815 D84 -0.02073 -0.00000 -0.00011 0.00009 -0.00002 -0.02074 D85 3.08735 -0.00000 0.00006 -0.00015 -0.00009 3.08726 D86 -0.00689 -0.00000 -0.00006 0.00004 -0.00002 -0.00690 D87 3.13180 -0.00000 -0.00005 -0.00005 -0.00010 3.13170 D88 -3.11590 0.00000 -0.00023 0.00016 -0.00008 -3.11598 D89 0.02278 -0.00000 -0.00022 0.00006 -0.00016 0.02262 D90 -0.00425 -0.00000 -0.00002 0.00002 -0.00000 -0.00425 D91 -3.13586 0.00000 0.00005 -0.00001 0.00004 -3.13582 D92 3.14027 0.00000 -0.00003 0.00012 0.00008 3.14036 D93 0.00866 0.00000 0.00004 0.00008 0.00012 0.00878 D94 0.00257 -0.00000 0.00003 -0.00002 0.00001 0.00258 D95 -3.12263 0.00000 0.00006 0.00008 0.00014 -3.12249 D96 3.13418 -0.00000 -0.00004 0.00001 -0.00003 3.13415 D97 0.00898 0.00000 -0.00002 0.00011 0.00010 0.00908 D98 0.01028 0.00000 0.00004 -0.00004 0.00000 0.01028 D99 -3.09784 0.00000 -0.00013 0.00021 0.00007 -3.09777 D100 3.13558 -0.00000 0.00001 -0.00014 -0.00013 3.13545 D101 0.02745 0.00000 -0.00016 0.00010 -0.00006 0.02739 D102 -3.11014 0.00004 -0.00014 0.00111 0.00097 -3.10917 D103 -0.01037 -0.00002 -0.00020 0.00031 0.00011 -0.01026 D104 1.04641 -0.00000 -0.00005 -0.00006 -0.00011 1.04630 D105 3.13657 0.00000 -0.00003 -0.00004 -0.00007 3.13650 D106 -1.05922 0.00000 -0.00002 -0.00006 -0.00009 -1.05931 D107 3.10896 0.00001 0.00050 0.00018 0.00069 3.10965 D108 0.01182 0.00001 0.00013 0.00036 0.00049 0.01231 D109 3.13646 0.00000 0.00009 0.00006 0.00014 3.13660 D110 -1.05817 0.00001 0.00007 0.00012 0.00019 -1.05798 D111 1.04837 -0.00000 0.00005 0.00004 0.00008 1.04845 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010758 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-6.811400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058413 0.093171 -0.215061 2 6 0 -0.007354 0.228881 1.325589 3 6 0 1.377412 0.120289 1.951632 4 6 0 2.399536 0.666918 1.246749 5 1 0 3.401327 0.691425 1.666364 6 6 0 2.204224 1.272029 -0.056262 7 6 0 1.094114 1.045589 -0.801541 8 6 0 0.874577 1.665911 -2.122027 9 6 0 1.403738 2.938553 -2.413439 10 6 0 1.210835 3.531749 -3.658107 11 6 0 0.474686 2.873122 -4.645403 12 6 0 -0.066231 1.616271 -4.370414 13 6 0 0.126549 1.021678 -3.125008 14 1 0 -0.276101 0.031063 -2.944793 15 1 0 -0.638534 1.091245 -5.130767 16 1 0 0.318235 3.337920 -5.615071 17 1 0 1.624373 4.518009 -3.852615 18 1 0 1.945300 3.479084 -1.642633 19 1 0 3.009165 1.883780 -0.453905 20 6 0 1.560998 -0.549023 3.254160 21 6 0 0.517170 -0.637840 4.194903 22 6 0 0.703810 -1.269786 5.423076 23 6 0 1.936406 -1.839139 5.744890 24 6 0 2.980545 -1.772990 4.819271 25 6 0 2.793753 -1.143666 3.591880 26 1 0 3.604248 -1.138328 2.869350 27 1 0 3.941276 -2.227212 5.047735 28 1 0 2.079723 -2.336353 6.700333 29 1 0 -0.118796 -1.314056 6.132243 30 1 0 -0.443422 -0.182492 3.979551 31 1 0 -0.646038 -0.580246 1.694374 32 6 0 -0.771958 1.523176 1.660263 33 8 0 -1.742507 1.905453 1.042341 34 8 0 -0.282827 2.157297 2.740912 35 6 0 -0.985057 3.352640 3.126039 36 1 0 -2.028508 3.126200 3.360050 37 1 0 -0.462893 3.724123 4.007826 38 1 0 -0.953037 4.088430 2.318617 39 6 0 0.316545 -1.356796 -0.647329 40 8 0 1.093249 -1.711254 -1.505269 41 8 0 -0.488311 -2.213262 0.022608 42 6 0 -0.353418 -3.597892 -0.340228 43 1 0 -1.060992 -4.135400 0.291548 44 1 0 -0.593190 -3.741423 -1.397075 45 1 0 0.667086 -3.943386 -0.156743 46 1 0 -0.939762 0.352969 -0.586530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548013 0.000000 3 C 2.536740 1.523581 0.000000 4 C 2.819030 2.447695 1.356613 0.000000 5 H 3.882363 3.456759 2.122218 1.086399 0.000000 6 C 2.453453 2.808692 2.457999 1.449877 2.176602 7 C 1.524381 2.530796 2.918287 2.458254 3.396943 8 C 2.603105 3.837827 4.385941 3.830423 4.656822 9 C 3.839136 4.828441 5.195878 4.421416 5.068011 10 C 5.000646 6.101651 6.567722 5.803264 6.419944 11 C 5.246841 6.548062 7.205128 6.579502 7.291326 12 C 4.427452 5.862830 6.655098 6.207560 7.022962 13 C 3.055251 4.522640 5.305603 4.940100 5.812958 14 H 2.750854 4.283401 5.168853 5.013220 5.934840 15 H 5.064193 6.544203 7.427460 7.076908 7.917153 16 H 6.305237 7.612154 8.290355 7.651839 8.338386 17 H 5.938285 6.919029 7.286303 6.437026 6.946902 18 H 4.130704 4.815290 4.952044 4.057479 4.565142 19 H 3.459807 3.873587 3.399871 2.178216 2.463949 20 C 3.834796 2.604659 1.475893 2.492258 2.728849 21 C 4.493620 3.042909 2.519334 3.733270 4.059411 22 C 5.836332 4.420538 3.799601 4.905916 5.023528 23 C 6.540771 5.252155 4.305885 5.169921 5.018379 24 C 6.112766 5.014064 3.791820 4.365046 4.023832 25 C 4.848159 3.855666 2.508788 2.988856 2.728428 26 H 4.858304 4.158861 2.717558 2.709811 2.199170 27 H 6.939583 5.956378 4.655107 5.020004 4.499295 28 H 7.603351 6.310641 5.392448 6.234059 6.021206 29 H 6.503841 5.049455 4.666208 5.842457 6.029702 30 H 4.233509 2.720826 2.742183 4.033871 4.571287 31 H 2.143755 1.094809 2.156683 3.321341 4.242535 32 C 2.500254 1.540073 2.583172 3.310973 4.255368 33 O 2.847585 2.429378 3.707764 4.328080 5.321870 34 O 3.621441 2.407865 2.743858 3.413037 4.108093 35 C 4.782878 3.735692 4.172360 4.711720 5.334143 36 H 5.131853 4.076586 4.755989 5.488322 6.187068 37 H 5.593598 4.429292 4.538973 5.016328 5.441682 38 H 4.837835 4.095917 4.616472 4.908706 5.561076 39 C 1.534891 2.551801 3.172036 3.467247 4.366264 40 O 2.447749 3.604055 3.922430 3.864672 4.599929 41 O 2.382231 2.809473 3.556334 4.258358 5.125273 42 C 3.716075 4.187946 4.698219 5.318445 6.043406 43 H 4.403468 4.607205 5.178086 5.995825 6.715702 44 H 4.065201 4.849683 5.478132 5.948083 6.707531 45 H 4.082606 4.478838 4.632846 5.121140 5.681660 46 H 1.096283 2.130957 3.444662 3.822353 4.902564 6 7 8 9 10 6 C 0.000000 7 C 1.356120 0.000000 8 C 2.488069 1.475357 0.000000 9 C 2.995724 2.505473 1.408741 0.000000 10 C 4.366514 3.788744 2.440074 1.392225 0.000000 11 C 5.158974 4.301028 2.825721 2.418488 1.396588 12 C 4.887267 3.795910 2.437792 2.781905 2.409842 13 C 3.714379 2.516992 1.407322 2.410800 2.785737 14 H 4.004450 2.738664 2.161882 3.399661 3.869702 15 H 5.819326 4.663298 3.416469 3.868759 3.397786 16 H 6.222958 5.387656 3.912350 3.404153 2.159632 17 H 5.028411 4.652734 3.419298 2.148160 1.086995 18 H 2.730331 2.711798 2.159597 1.086096 2.145774 19 H 1.086411 2.119159 2.717823 2.744032 4.026996 20 C 3.832605 4.382862 5.854954 6.656545 8.034596 21 C 4.956426 5.303891 6.733396 7.566160 8.918319 22 C 6.223761 6.652755 8.097904 8.922499 10.284925 23 C 6.588206 7.203254 8.677629 9.469341 10.853075 24 C 5.800486 6.564795 8.027624 8.774796 10.155691 25 C 4.414982 5.194589 6.650240 7.393275 8.770829 26 H 4.040927 4.954362 6.342610 7.026454 8.375305 27 H 6.427505 7.282279 8.715878 9.423022 10.789468 28 H 7.660777 8.287767 9.762404 10.551893 11.936786 29 H 7.098018 7.424045 8.831759 9.665996 11.004576 30 H 5.041175 5.170207 6.510220 7.350051 8.652512 31 H 3.823565 3.449792 4.682137 5.784260 7.000395 32 C 3.444879 3.125827 4.127610 4.830320 6.020871 33 O 4.145461 3.490801 4.113361 4.786290 5.784573 34 O 3.846207 3.959904 5.022869 5.479252 6.713240 35 C 4.962610 5.007128 5.817687 6.046786 7.132928 36 H 5.746752 5.603441 6.372872 6.719278 7.740306 37 H 5.444547 5.720912 6.603041 6.733058 7.848879 38 H 4.851852 4.815091 5.378483 5.410079 6.380710 39 C 3.289896 2.529792 3.409236 4.769818 5.810543 40 O 3.497695 2.845245 3.439979 4.747830 5.669005 41 O 4.404909 3.715293 4.637339 6.004613 7.031352 42 C 5.508021 4.885701 5.691257 7.078907 8.017916 43 H 6.326365 5.716815 6.574723 7.964463 8.918864 44 H 5.895593 5.110493 5.649705 7.045765 7.827247 45 H 5.438147 5.048563 5.947235 7.279864 8.272415 46 H 3.318208 2.159306 2.715399 3.938888 4.915719 11 12 13 14 15 11 C 0.000000 12 C 1.395666 0.000000 13 C 2.420877 1.393464 0.000000 14 H 3.396035 2.142271 1.084399 0.000000 15 H 2.156367 1.086884 2.147850 2.456384 0.000000 16 H 1.086632 2.158948 3.406191 4.291727 2.489478 17 H 2.157765 3.397992 3.872625 4.956675 4.300829 18 H 3.398018 3.867444 3.397666 4.303381 4.954296 19 H 4.997102 4.986849 4.023367 4.519961 5.983882 20 C 8.677225 8.091384 6.724472 6.491413 8.822438 21 C 9.512081 8.876150 7.515829 7.214706 9.554764 22 C 10.889924 10.238884 8.868696 8.524885 10.897704 23 C 11.502183 10.875192 9.493942 9.159882 11.554106 24 C 10.837238 10.257692 8.891964 8.610519 10.968355 25 C 9.453332 8.899151 7.544486 7.316563 9.636389 26 H 9.075098 8.571722 7.258949 7.087231 9.325988 27 H 11.488584 10.933161 9.586509 9.314858 11.644256 28 H 12.587315 11.949469 10.565443 10.207009 12.613971 29 H 11.577665 10.903916 9.550525 9.177509 11.528703 30 H 9.196169 8.549839 7.228392 6.929657 9.200998 31 H 7.305789 6.476305 5.137071 4.693871 7.026841 32 C 6.567945 6.072544 4.894653 4.866089 6.806060 33 O 6.180839 5.673751 4.652014 4.643375 6.323682 34 O 7.459483 7.135166 5.988843 6.070269 7.951498 35 C 7.921875 7.749583 6.763479 6.956328 8.567896 36 H 8.391502 8.117296 7.150472 7.238912 8.841212 37 H 8.745378 8.648427 7.650357 7.874801 9.511928 38 H 7.212000 7.186177 6.340625 6.680116 8.035879 39 C 5.822526 4.779854 3.439786 2.748767 5.196758 40 O 5.591026 4.541572 3.320690 2.642540 4.898705 41 O 6.970581 5.843126 4.555258 3.726594 6.123692 42 C 7.816285 6.596391 5.415329 4.467555 6.709587 43 H 8.709258 7.470285 6.299092 5.333795 7.543062 44 H 7.446086 6.150067 5.117705 4.089943 6.107143 45 H 8.163937 7.014454 5.809874 4.945611 7.196740 46 H 4.982598 4.083720 2.833383 2.470926 4.613662 16 17 18 19 20 16 H 0.000000 17 H 2.490955 0.000000 18 H 4.295059 2.463003 0.000000 19 H 5.999437 4.517526 2.256076 0.000000 20 C 9.762993 8.728407 6.352315 4.665347 0.000000 21 C 10.586871 9.621395 7.284603 5.846369 1.408000 22 C 11.967468 10.971985 8.603331 7.056808 2.440997 23 C 12.588452 11.516198 9.102696 7.309993 2.830030 24 C 11.919932 10.798958 8.391198 6.417100 2.441881 25 C 10.534740 9.425632 7.034900 5.057688 1.409730 26 H 10.140023 9.005491 6.665628 4.531146 2.161071 27 H 12.561550 11.405362 9.017026 6.930882 3.420373 28 H 13.673675 12.591837 10.170667 8.358021 3.916598 29 H 12.642438 11.693974 9.363940 7.961636 3.419115 30 H 10.248424 9.365539 7.121944 5.987100 2.162923 31 H 8.349241 7.868677 5.859079 4.903778 2.702761 32 C 7.577090 6.715896 4.702997 4.347025 3.503883 33 O 7.114756 6.490142 4.825487 4.981728 4.672231 34 O 8.460354 7.258442 5.091870 4.595528 3.314707 35 C 8.837748 7.541143 5.598501 5.561237 4.660664 36 H 9.279268 8.203853 6.398633 6.439566 5.138388 37 H 9.662270 8.171504 6.147123 5.945511 4.787893 38 H 8.069870 6.701619 4.946025 5.314735 5.357386 39 C 6.835116 6.818916 5.198962 4.217694 4.174060 40 O 6.556316 6.678013 5.261604 4.207181 4.921558 41 O 7.952959 8.049274 6.410795 5.407879 4.172803 42 C 8.739597 9.061809 7.554068 6.431843 5.087260 43 H 9.625015 9.963271 8.411850 7.304273 5.339850 44 H 8.290916 8.897499 7.657673 6.746068 6.038703 45 H 9.106725 9.282838 7.676898 6.287249 4.894388 46 H 5.981531 5.881298 4.383096 4.237333 4.671005 21 22 23 24 25 21 C 0.000000 22 C 1.393771 0.000000 23 C 2.420704 1.395356 0.000000 24 C 2.783274 2.408592 1.396916 0.000000 25 C 2.408801 2.781554 2.419541 1.391915 0.000000 26 H 3.396708 3.866695 3.397287 2.143360 1.085809 27 H 3.870132 3.396870 2.157806 1.086976 2.147183 28 H 3.406420 2.159186 1.086569 2.160383 3.405117 29 H 2.148256 1.086996 2.156296 3.397121 3.868516 30 H 1.084646 2.140587 3.394773 3.867604 3.399036 31 H 2.758445 4.025018 4.965935 4.933531 3.968644 32 C 3.571589 4.912972 5.943448 5.909765 4.853605 33 O 4.638225 5.937798 7.047719 7.078373 6.031163 34 O 3.250674 4.462326 5.469953 5.515100 4.591933 35 C 4.395804 5.430974 6.507526 6.698143 5.891789 36 H 4.620114 5.571924 6.786943 7.156955 6.445130 37 H 4.474622 5.320081 6.302691 6.537122 5.871467 38 H 5.293353 6.410405 7.431306 7.488831 6.560065 39 C 4.899425 6.083367 6.611889 6.095394 4.914558 40 O 5.828898 6.953309 7.300142 6.600416 5.403221 41 O 4.571760 5.610378 6.226052 5.935888 4.965449 42 C 5.485184 6.305036 6.735367 6.408276 5.602623 43 H 5.473546 6.136680 6.632959 6.512701 5.890817 44 H 6.491175 7.369237 7.811863 7.435675 6.565775 45 H 5.466803 6.187395 6.392832 5.901137 5.139389 46 H 5.095729 6.438169 7.291403 7.007937 5.799841 26 27 28 29 30 26 H 0.000000 27 H 2.458580 0.000000 28 H 4.293702 2.491661 0.000000 29 H 4.953626 4.300488 2.490242 0.000000 30 H 4.304625 4.954541 4.290458 2.453549 0.000000 31 H 4.444880 5.916162 5.964337 4.528922 2.328367 32 C 5.262763 6.910496 6.959192 5.336207 2.897643 33 O 6.417971 8.088726 8.038360 6.237690 3.830710 34 O 5.097744 6.510637 6.438288 4.855752 2.652288 35 C 6.426228 7.687420 7.384653 5.618338 3.676821 36 H 7.082014 8.194243 7.607532 5.572067 3.720716 37 H 6.440589 7.476397 7.102384 5.478576 3.906766 38 H 6.956375 8.443324 8.347150 6.665325 4.610768 39 C 4.819103 6.806618 7.619480 6.793669 4.833690 40 O 5.076480 7.163751 8.288292 7.743281 5.897603 41 O 5.099849 6.698756 7.155554 6.186497 4.447857 42 C 5.658088 7.025190 7.555207 6.867592 5.507590 43 H 6.114897 7.161367 7.360244 6.554496 5.441345 44 H 6.526635 8.024325 8.642147 7.925136 6.449537 45 H 5.064830 6.383742 7.183146 6.861656 5.699691 46 H 5.900432 7.888397 8.333553 6.971001 4.624085 31 32 33 34 35 31 H 0.000000 32 C 2.107464 0.000000 33 O 2.793938 1.212406 0.000000 34 O 2.953186 1.345051 2.253716 0.000000 35 C 4.199071 2.353901 2.647618 1.438852 0.000000 36 H 4.292254 2.652900 2.635108 2.090336 1.093081 37 H 4.890112 3.232760 3.706625 2.022977 1.090047 38 H 4.720218 2.654571 2.649062 2.087292 1.092860 39 C 2.648239 3.847604 4.211526 4.918158 6.173432 40 O 3.813399 4.895011 5.254751 5.906719 7.170174 41 O 2.342311 4.089418 4.424554 5.151037 6.391972 42 C 3.651221 5.513844 5.841906 6.528446 7.792552 43 H 3.844376 5.828928 6.125362 6.797276 8.006925 44 H 4.421866 6.090590 6.257707 7.212085 8.422462 45 H 4.057294 5.937647 6.438389 6.820342 8.169347 46 H 2.481872 2.538822 2.389106 3.841748 4.773180 36 37 38 39 40 36 H 0.000000 37 H 1.796740 0.000000 38 H 1.779636 1.796215 0.000000 39 C 6.454116 6.934964 6.329230 0.000000 40 O 7.537749 7.896779 7.241942 1.210360 0.000000 41 O 6.482328 7.150884 6.723016 1.352828 2.255605 42 C 7.855660 8.516423 8.155277 2.359168 2.647559 43 H 7.942457 8.714387 8.470657 3.240330 3.707531 44 H 8.476711 9.217609 8.674241 2.660110 2.641471 45 H 8.343447 8.798362 8.559338 2.655937 2.642451 46 H 4.944863 5.718407 4.732200 2.122569 3.039446 41 42 43 44 45 41 O 0.000000 42 C 1.437722 0.000000 43 H 2.023588 1.090283 0.000000 44 H 2.088487 1.093169 1.795969 0.000000 45 H 2.088166 1.092914 1.795575 1.779749 0.000000 46 H 2.675892 4.001720 4.575060 4.188215 4.607097 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.756388 0.494399 0.588001 2 6 0 -0.613923 -0.216324 0.704032 3 6 0 -1.371855 -0.178891 -0.617118 4 6 0 -0.622462 -0.289301 -1.742560 5 1 0 -1.102397 -0.344410 -2.715642 6 6 0 0.823990 -0.380741 -1.703067 7 6 0 1.542691 -0.031481 -0.607371 8 6 0 3.013292 -0.133358 -0.547104 9 6 0 3.693875 -1.127165 -1.277654 10 6 0 5.081728 -1.229242 -1.235995 11 6 0 5.829511 -0.345623 -0.454653 12 6 0 5.171066 0.638375 0.284321 13 6 0 3.782033 0.741444 0.243031 14 1 0 3.294506 1.533653 0.800385 15 1 0 5.741015 1.334558 0.894080 16 1 0 6.912317 -0.428363 -0.416516 17 1 0 5.579810 -2.010735 -1.804097 18 1 0 3.122979 -1.845341 -1.858951 19 1 0 1.334431 -0.693265 -2.609746 20 6 0 -2.840082 -0.029757 -0.635243 21 6 0 -3.638817 -0.431056 0.452620 22 6 0 -5.024892 -0.287976 0.422299 23 6 0 -5.653839 0.267860 -0.692372 24 6 0 -4.877400 0.684347 -1.776371 25 6 0 -3.492988 0.543363 -1.745462 26 1 0 -2.903324 0.910430 -2.580050 27 1 0 -5.350722 1.135573 -2.644633 28 1 0 -6.733974 0.384076 -0.713250 29 1 0 -5.615160 -0.615777 1.274174 30 1 0 -3.177237 -0.888216 1.321185 31 1 0 -1.186239 0.309042 1.475428 32 6 0 -0.375454 -1.626019 1.276499 33 8 0 0.433198 -1.866302 2.147289 34 8 0 -1.193846 -2.552913 0.747100 35 6 0 -1.044400 -3.882866 1.275479 36 1 0 -1.239022 -3.892617 2.351050 37 1 0 -1.777709 -4.489801 0.744357 38 1 0 -0.031926 -4.251913 1.093700 39 6 0 0.602288 2.020607 0.534743 40 8 0 1.189576 2.764758 -0.217788 41 8 0 -0.249441 2.455801 1.491460 42 6 0 -0.431662 3.880596 1.553104 43 1 0 -1.141565 4.049233 2.363237 44 1 0 0.518501 4.378978 1.762444 45 1 0 -0.829705 4.256263 0.607114 46 1 0 1.295001 0.270742 1.516285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394424 0.1346918 0.1179033 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.8617996667 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000188 0.000042 0.000292 Ang= -0.04 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) = -1151.27739572 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015445 -0.000064911 -0.000024272 2 6 0.000022345 0.000029437 -0.000000346 3 6 -0.000018203 -0.000001506 -0.000046482 4 6 0.000004189 0.000001268 0.000032159 5 1 -0.000001926 0.000003602 0.000008847 6 6 -0.000029825 0.000040939 -0.000000924 7 6 0.000015513 0.000010517 -0.000002625 8 6 -0.000019806 -0.000006607 0.000002762 9 6 0.000023624 -0.000020545 -0.000020365 10 6 0.000005405 0.000005860 0.000016722 11 6 -0.000008888 -0.000010636 -0.000002640 12 6 0.000001593 0.000004962 -0.000005541 13 6 -0.000012415 0.000007598 0.000019157 14 1 -0.000004083 0.000017662 -0.000013198 15 1 -0.000000858 -0.000000082 -0.000000437 16 1 0.000003469 0.000002608 -0.000001534 17 1 -0.000000071 0.000001633 -0.000001839 18 1 0.000003052 0.000005854 0.000004874 19 1 0.000010459 -0.000003228 0.000000156 20 6 0.000005871 -0.000027487 0.000048749 21 6 0.000005498 0.000011681 -0.000010033 22 6 0.000000546 -0.000003199 0.000002031 23 6 0.000003663 -0.000000307 -0.000003654 24 6 -0.000000479 -0.000005223 0.000012761 25 6 -0.000016153 -0.000001715 -0.000026111 26 1 -0.000002223 0.000004261 -0.000008003 27 1 0.000001535 -0.000001677 0.000002109 28 1 0.000001321 -0.000001164 0.000001251 29 1 -0.000001403 -0.000001584 0.000000977 30 1 0.000010464 -0.000003281 0.000003164 31 1 -0.000005766 0.000003386 0.000015474 32 6 -0.000008995 -0.000003163 -0.000010034 33 8 0.000021331 -0.000002907 0.000020114 34 8 -0.000021573 0.000009989 -0.000015949 35 6 0.000006405 -0.000000958 -0.000003807 36 1 -0.000004318 -0.000000252 0.000001767 37 1 -0.000002188 -0.000000034 0.000000923 38 1 -0.000000728 0.000003842 0.000000641 39 6 -0.000043144 0.000037106 0.000038513 40 8 0.000019860 -0.000027062 -0.000022684 41 8 0.000021481 -0.000015142 -0.000015008 42 6 -0.000003791 -0.000008432 -0.000001811 43 1 0.000000649 0.000004729 0.000000433 44 1 0.000000334 -0.000000565 -0.000002984 45 1 0.000002853 0.000000432 0.000001313 46 1 -0.000000070 0.000004300 0.000005386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064911 RMS 0.000015055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043579 RMS 0.000011828 Search for a local minimum. Step number 26 out of a maximum of 249 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 21 22 23 24 25 26 DE= -9.86D-07 DEPred=-6.81D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.14D-02 DXMaxT set to 8.12D-01 ITU= 0 1 1 -1 1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00118 0.00169 0.00634 0.00860 0.01086 Eigenvalues --- 0.01522 0.01525 0.01599 0.01917 0.02047 Eigenvalues --- 0.02202 0.02268 0.02551 0.02686 0.02695 Eigenvalues --- 0.02727 0.02758 0.02763 0.02770 0.02785 Eigenvalues --- 0.02803 0.02814 0.02830 0.02831 0.02847 Eigenvalues --- 0.02869 0.02870 0.02873 0.02876 0.02887 Eigenvalues --- 0.02889 0.02901 0.02904 0.04262 0.04594 Eigenvalues --- 0.05282 0.05532 0.05736 0.06167 0.06385 Eigenvalues --- 0.06787 0.10314 0.10398 0.10757 0.10762 Eigenvalues --- 0.13230 0.15099 0.15320 0.15700 0.15914 Eigenvalues --- 0.15971 0.15988 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16016 0.16023 Eigenvalues --- 0.16042 0.16073 0.16131 0.16460 0.16560 Eigenvalues --- 0.17455 0.21162 0.21959 0.21998 0.22026 Eigenvalues --- 0.22070 0.22544 0.23000 0.23110 0.23785 Eigenvalues --- 0.24473 0.24774 0.25022 0.25077 0.25537 Eigenvalues --- 0.26188 0.26699 0.27577 0.28539 0.29265 Eigenvalues --- 0.30354 0.31668 0.31938 0.31944 0.31962 Eigenvalues --- 0.32043 0.32079 0.32175 0.32371 0.32819 Eigenvalues --- 0.33015 0.33187 0.33193 0.33198 0.33254 Eigenvalues --- 0.33273 0.33430 0.33675 0.33684 0.33789 Eigenvalues --- 0.34275 0.34688 0.34960 0.37559 0.39105 Eigenvalues --- 0.43619 0.44939 0.47945 0.50095 0.50142 Eigenvalues --- 0.50256 0.51321 0.51613 0.52472 0.53060 Eigenvalues --- 0.53412 0.54692 0.55176 0.55389 0.55747 Eigenvalues --- 0.56378 0.56578 0.57186 0.57313 0.57651 Eigenvalues --- 0.98431 0.99207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 RFO step: Lambda=-8.10909775D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19822 0.30157 -0.23170 -0.13812 -0.13309 RFO-DIIS coefs: 0.00205 0.00106 Iteration 1 RMS(Cart)= 0.00204419 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92532 0.00002 0.00018 -0.00015 0.00003 2.92535 R2 2.88066 0.00002 -0.00030 0.00020 -0.00010 2.88057 R3 2.90052 0.00001 0.00005 -0.00004 0.00000 2.90053 R4 2.07168 -0.00000 -0.00006 0.00006 -0.00000 2.07167 R5 2.87915 -0.00001 0.00014 -0.00014 -0.00000 2.87915 R6 2.06889 0.00001 0.00010 -0.00008 0.00003 2.06892 R7 2.91032 0.00001 0.00012 -0.00021 -0.00009 2.91023 R8 2.56363 -0.00001 0.00010 -0.00010 -0.00000 2.56363 R9 2.78903 0.00003 -0.00009 0.00012 0.00002 2.78906 R10 2.05300 0.00000 0.00002 -0.00001 0.00001 2.05301 R11 2.73987 0.00001 -0.00027 0.00017 -0.00010 2.73977 R12 2.56269 0.00000 0.00020 -0.00013 0.00008 2.56277 R13 2.05302 0.00001 -0.00003 0.00002 -0.00001 2.05301 R14 2.78802 0.00001 -0.00017 0.00010 -0.00007 2.78795 R15 2.66213 0.00000 0.00015 -0.00008 0.00007 2.66220 R16 2.65945 0.00000 0.00014 -0.00008 0.00005 2.65951 R17 2.63092 -0.00001 0.00000 -0.00003 -0.00002 2.63090 R18 2.05242 0.00001 -0.00003 0.00003 -0.00001 2.05242 R19 2.63917 0.00001 0.00004 -0.00000 0.00004 2.63921 R20 2.05412 0.00000 0.00001 -0.00001 0.00000 2.05413 R21 2.63743 -0.00001 0.00003 -0.00004 -0.00001 2.63742 R22 2.05344 0.00000 0.00000 -0.00001 -0.00000 2.05344 R23 2.63327 0.00001 0.00002 -0.00000 0.00002 2.63328 R24 2.05391 0.00000 0.00002 -0.00002 -0.00000 2.05391 R25 2.04922 -0.00002 0.00009 -0.00010 -0.00001 2.04921 R26 2.66073 -0.00001 0.00019 -0.00015 0.00004 2.66077 R27 2.66400 -0.00002 0.00014 -0.00011 0.00002 2.66403 R28 2.63385 0.00001 -0.00004 0.00003 -0.00001 2.63384 R29 2.04968 -0.00001 -0.00003 0.00000 -0.00002 2.04966 R30 2.63684 0.00000 0.00009 -0.00004 0.00005 2.63689 R31 2.05412 0.00000 0.00002 -0.00001 0.00000 2.05413 R32 2.63979 -0.00000 -0.00004 0.00003 -0.00002 2.63977 R33 2.05332 0.00000 0.00002 -0.00002 0.00000 2.05332 R34 2.63034 0.00001 0.00005 -0.00000 0.00005 2.63039 R35 2.05409 0.00000 0.00002 -0.00001 0.00000 2.05409 R36 2.05188 0.00000 -0.00001 0.00001 0.00001 2.05189 R37 2.29112 -0.00003 -0.00004 -0.00006 -0.00010 2.29102 R38 2.54178 -0.00001 0.00052 -0.00031 0.00021 2.54199 R39 2.71904 0.00000 -0.00017 0.00006 -0.00011 2.71893 R40 2.06562 0.00000 0.00004 -0.00002 0.00002 2.06564 R41 2.05989 -0.00000 0.00007 -0.00005 0.00002 2.05991 R42 2.06521 0.00000 0.00004 -0.00002 0.00002 2.06523 R43 2.28725 0.00004 -0.00015 0.00011 -0.00004 2.28721 R44 2.55647 -0.00001 0.00033 -0.00022 0.00010 2.55658 R45 2.71690 0.00000 -0.00033 0.00019 -0.00015 2.71675 R46 2.06034 -0.00000 0.00007 -0.00005 0.00002 2.06035 R47 2.06579 0.00000 0.00006 -0.00004 0.00002 2.06581 R48 2.06531 0.00000 0.00006 -0.00004 0.00003 2.06534 A1 1.93585 -0.00001 0.00029 -0.00026 0.00003 1.93588 A2 1.95007 0.00001 -0.00021 0.00030 0.00009 1.95016 A3 1.85227 -0.00001 -0.00021 -0.00005 -0.00026 1.85201 A4 1.94723 0.00000 -0.00008 0.00004 -0.00004 1.94719 A5 1.91792 0.00000 0.00039 -0.00027 0.00012 1.91804 A6 1.85622 0.00000 -0.00019 0.00025 0.00006 1.85628 A7 1.94345 -0.00000 -0.00000 -0.00009 -0.00010 1.94335 A8 1.87050 0.00001 -0.00013 0.00013 0.00000 1.87050 A9 1.88709 -0.00002 0.00007 -0.00014 -0.00007 1.88702 A10 1.91679 -0.00001 -0.00023 0.00012 -0.00011 1.91668 A11 2.00628 0.00003 -0.00009 0.00032 0.00024 2.00651 A12 1.83204 -0.00000 0.00040 -0.00036 0.00004 1.83208 A13 2.02926 0.00000 -0.00008 0.00004 -0.00005 2.02922 A14 2.10367 0.00004 0.00015 -0.00005 0.00010 2.10378 A15 2.15025 -0.00004 -0.00007 0.00001 -0.00006 2.15019 A16 2.09805 -0.00001 -0.00028 0.00016 -0.00012 2.09793 A17 2.13368 -0.00000 0.00021 -0.00017 0.00003 2.13371 A18 2.05096 0.00001 0.00010 -0.00000 0.00010 2.05106 A19 2.13469 0.00000 0.00007 -0.00005 0.00002 2.13471 A20 2.05346 -0.00001 0.00008 -0.00011 -0.00002 2.05344 A21 2.09368 0.00001 -0.00014 0.00014 -0.00001 2.09368 A22 2.03651 -0.00001 -0.00006 0.00000 -0.00006 2.03645 A23 2.10127 0.00003 -0.00006 0.00003 -0.00003 2.10124 A24 2.14537 -0.00002 0.00012 -0.00003 0.00009 2.14546 A25 2.10492 -0.00003 0.00039 -0.00023 0.00016 2.10508 A26 2.12292 0.00004 -0.00021 0.00019 -0.00003 2.12289 A27 2.05531 -0.00001 -0.00018 0.00005 -0.00013 2.05518 A28 2.11508 0.00001 0.00004 0.00001 0.00004 2.11512 A29 2.08299 -0.00000 0.00009 -0.00002 0.00007 2.08306 A30 2.08463 -0.00001 -0.00013 0.00001 -0.00012 2.08451 A31 2.09914 -0.00000 0.00008 -0.00004 0.00004 2.09918 A32 2.08731 0.00000 -0.00013 0.00009 -0.00004 2.08727 A33 2.09662 -0.00000 0.00005 -0.00005 0.00000 2.09662 A34 2.08253 -0.00000 -0.00006 0.00002 -0.00004 2.08250 A35 2.10019 -0.00000 0.00004 -0.00004 0.00001 2.10020 A36 2.10043 0.00000 0.00001 0.00002 0.00003 2.10046 A37 2.10219 0.00000 -0.00002 0.00000 -0.00002 2.10217 A38 2.09584 -0.00000 0.00008 -0.00003 0.00005 2.09589 A39 2.08514 -0.00000 -0.00006 0.00003 -0.00003 2.08511 A40 2.11200 0.00000 0.00014 -0.00003 0.00010 2.11210 A41 2.09105 0.00001 -0.00001 0.00010 0.00008 2.09114 A42 2.07940 -0.00002 -0.00011 -0.00006 -0.00018 2.07923 A43 2.12474 0.00004 0.00019 -0.00009 0.00011 2.12485 A44 2.10771 -0.00004 -0.00013 -0.00000 -0.00013 2.10758 A45 2.05061 0.00001 -0.00007 0.00009 0.00002 2.05064 A46 2.11541 -0.00000 -0.00001 -0.00001 -0.00002 2.11538 A47 2.09142 0.00000 -0.00017 0.00009 -0.00009 2.09134 A48 2.07590 0.00000 0.00019 -0.00008 0.00011 2.07601 A49 2.10195 0.00000 0.00003 -0.00003 0.00000 2.10195 A50 2.08521 0.00000 0.00000 0.00001 0.00001 2.08521 A51 2.09603 -0.00000 -0.00004 0.00002 -0.00001 2.09602 A52 2.08074 -0.00000 0.00001 0.00000 0.00002 2.08076 A53 2.10137 0.00000 -0.00004 0.00001 -0.00002 2.10135 A54 2.10103 -0.00000 0.00002 -0.00001 0.00001 2.10104 A55 2.10064 -0.00001 0.00000 -0.00001 -0.00001 2.10063 A56 2.09623 0.00000 0.00005 -0.00003 0.00002 2.09625 A57 2.08620 0.00000 -0.00005 0.00004 -0.00002 2.08618 A58 2.11684 0.00000 0.00002 -0.00004 -0.00002 2.11682 A59 2.08432 -0.00001 -0.00002 -0.00001 -0.00004 2.08428 A60 2.08154 0.00001 0.00000 0.00005 0.00006 2.08160 A61 2.15515 -0.00001 0.00049 -0.00038 0.00011 2.15526 A62 1.97171 0.00004 -0.00009 0.00011 0.00002 1.97173 A63 2.15548 -0.00003 -0.00041 0.00028 -0.00013 2.15535 A64 2.01443 0.00000 0.00012 -0.00014 -0.00002 2.01442 A65 1.92953 0.00000 0.00005 0.00002 0.00007 1.92960 A66 1.83989 0.00000 0.00020 -0.00013 0.00007 1.83996 A67 1.92546 0.00000 0.00004 0.00002 0.00006 1.92552 A68 1.93338 -0.00000 -0.00007 0.00001 -0.00007 1.93332 A69 1.90245 -0.00000 -0.00009 0.00004 -0.00005 1.90240 A70 1.93283 -0.00000 -0.00012 0.00004 -0.00008 1.93275 A71 2.19469 0.00000 0.00011 -0.00005 0.00006 2.19475 A72 1.93750 0.00003 -0.00030 0.00032 0.00002 1.93753 A73 2.15005 -0.00004 0.00021 -0.00029 -0.00008 2.14997 A74 2.01409 0.00001 -0.00000 0.00002 0.00002 2.01411 A75 1.84177 -0.00001 0.00022 -0.00014 0.00008 1.84184 A76 1.92821 0.00000 0.00010 -0.00002 0.00008 1.92829 A77 1.92803 -0.00000 0.00012 -0.00005 0.00007 1.92810 A78 1.93171 0.00000 -0.00014 0.00007 -0.00007 1.93164 A79 1.93141 0.00000 -0.00012 0.00004 -0.00008 1.93134 A80 1.90245 0.00000 -0.00016 0.00009 -0.00007 1.90238 D1 -0.89400 -0.00002 0.00040 -0.00057 -0.00017 -0.89417 D2 -2.99060 -0.00000 0.00077 -0.00074 0.00003 -2.99058 D3 1.32595 0.00000 0.00034 -0.00032 0.00001 1.32596 D4 1.29059 -0.00001 0.00036 -0.00050 -0.00014 1.29046 D5 -0.80601 -0.00000 0.00072 -0.00067 0.00006 -0.80596 D6 -2.77264 0.00001 0.00029 -0.00025 0.00005 -2.77260 D7 -2.97644 -0.00001 -0.00010 -0.00008 -0.00017 -2.97662 D8 1.21013 0.00000 0.00027 -0.00025 0.00002 1.21015 D9 -0.75650 0.00001 -0.00016 0.00017 0.00001 -0.75649 D10 0.60364 0.00001 -0.00022 0.00023 0.00001 0.60365 D11 -2.54594 0.00001 -0.00067 0.00027 -0.00040 -2.54634 D12 -1.58255 0.00000 -0.00010 0.00000 -0.00009 -1.58265 D13 1.55105 0.00000 -0.00055 0.00005 -0.00050 1.55055 D14 2.64624 -0.00000 -0.00006 -0.00016 -0.00022 2.64602 D15 -0.50334 -0.00000 -0.00051 -0.00012 -0.00063 -0.50397 D16 -2.37320 0.00000 0.00004 -0.00007 -0.00003 -2.37323 D17 0.81402 -0.00000 -0.00041 0.00026 -0.00015 0.81387 D18 -0.19493 -0.00000 0.00020 -0.00016 0.00004 -0.19489 D19 2.99229 -0.00001 -0.00025 0.00017 -0.00008 2.99221 D20 1.89626 0.00000 0.00051 -0.00031 0.00020 1.89646 D21 -1.19971 -0.00000 0.00006 0.00003 0.00008 -1.19963 D22 0.62983 0.00001 -0.00017 0.00046 0.00029 0.63012 D23 -2.51183 0.00002 0.00089 -0.00009 0.00080 -2.51103 D24 2.69888 0.00001 -0.00048 0.00064 0.00016 2.69904 D25 -0.44278 0.00001 0.00058 0.00009 0.00067 -0.44211 D26 -1.52360 0.00002 -0.00019 0.00047 0.00028 -1.52332 D27 1.61793 0.00002 0.00087 -0.00008 0.00079 1.61871 D28 0.67838 -0.00000 0.00040 -0.00029 0.00011 0.67849 D29 -2.50588 0.00000 -0.00034 0.00019 -0.00015 -2.50603 D30 2.86153 -0.00000 0.00039 -0.00029 0.00010 2.86163 D31 -0.32273 0.00000 -0.00036 0.00020 -0.00016 -0.32289 D32 -1.31384 0.00000 0.00033 -0.00020 0.00012 -1.31372 D33 1.78508 0.00000 -0.00042 0.00028 -0.00014 1.78494 D34 3.06240 -0.00000 0.00052 -0.00052 0.00000 3.06240 D35 -0.04454 -0.00000 -0.00045 0.00013 -0.00032 -0.04486 D36 -0.07913 -0.00001 -0.00056 0.00005 -0.00052 -0.07964 D37 3.09711 -0.00000 -0.00154 0.00070 -0.00084 3.09627 D38 -0.44240 -0.00001 -0.00143 -0.00008 -0.00151 -0.44391 D39 2.68231 -0.00002 -0.00188 0.00018 -0.00170 2.68061 D40 2.69912 -0.00001 -0.00030 -0.00067 -0.00097 2.69815 D41 -0.45935 -0.00001 -0.00075 -0.00041 -0.00116 -0.46051 D42 -0.29597 -0.00001 0.00066 -0.00052 0.00014 -0.29583 D43 2.90154 -0.00000 0.00048 -0.00005 0.00042 2.90196 D44 2.87939 -0.00000 -0.00028 0.00011 -0.00017 2.87922 D45 -0.20629 0.00000 -0.00046 0.00057 0.00011 -0.20618 D46 -0.02053 -0.00000 -0.00026 0.00029 0.00003 -0.02050 D47 3.12927 -0.00000 0.00020 0.00025 0.00045 3.12972 D48 3.06390 -0.00001 -0.00007 -0.00019 -0.00026 3.06364 D49 -0.06948 -0.00001 0.00040 -0.00024 0.00016 -0.06933 D50 2.61450 0.00004 0.00213 0.00087 0.00300 2.61750 D51 -0.51729 0.00003 0.00257 0.00048 0.00305 -0.51424 D52 -0.53560 0.00004 0.00165 0.00091 0.00257 -0.53303 D53 2.61580 0.00003 0.00209 0.00053 0.00262 2.61842 D54 3.13476 -0.00000 0.00007 -0.00015 -0.00009 3.13467 D55 -0.04043 -0.00000 0.00001 -0.00019 -0.00019 -0.04062 D56 -0.01627 0.00000 -0.00036 0.00022 -0.00014 -0.01641 D57 3.09173 0.00000 -0.00042 0.00018 -0.00024 3.09149 D58 -3.13510 0.00000 -0.00010 0.00018 0.00008 -3.13502 D59 -0.03500 0.00000 0.00019 0.00014 0.00033 -0.03467 D60 0.01603 -0.00000 0.00032 -0.00019 0.00013 0.01616 D61 3.11613 0.00000 0.00061 -0.00023 0.00038 3.11652 D62 0.00777 -0.00000 0.00016 -0.00011 0.00004 0.00781 D63 3.13362 0.00000 0.00012 -0.00007 0.00005 3.13367 D64 -3.10020 -0.00000 0.00021 -0.00007 0.00014 -3.10006 D65 0.02565 0.00000 0.00018 -0.00003 0.00015 0.02580 D66 0.00147 0.00000 0.00009 -0.00003 0.00007 0.00154 D67 3.13486 0.00000 -0.00009 0.00009 0.00000 3.13486 D68 -3.12429 -0.00000 0.00013 -0.00007 0.00006 -3.12423 D69 0.00910 0.00000 -0.00005 0.00004 -0.00001 0.00909 D70 -0.00169 -0.00000 -0.00013 0.00005 -0.00008 -0.00176 D71 -3.13817 -0.00000 -0.00022 0.00007 -0.00015 -3.13832 D72 -3.13507 -0.00000 0.00005 -0.00006 -0.00001 -3.13508 D73 0.01163 -0.00000 -0.00004 -0.00004 -0.00008 0.01155 D74 -0.00733 0.00000 -0.00008 0.00006 -0.00003 -0.00736 D75 -3.10771 -0.00000 -0.00038 0.00009 -0.00028 -3.10799 D76 3.12918 0.00000 0.00001 0.00004 0.00005 3.12923 D77 0.02881 -0.00000 -0.00029 0.00008 -0.00021 0.02860 D78 -3.13890 -0.00000 -0.00029 0.00011 -0.00018 -3.13909 D79 -0.03011 -0.00000 -0.00021 -0.00003 -0.00025 -0.03036 D80 0.01904 0.00000 0.00014 -0.00014 0.00000 0.01904 D81 3.12784 0.00000 0.00022 -0.00028 -0.00006 3.12777 D82 3.13703 0.00000 0.00028 -0.00012 0.00016 3.13719 D83 -0.03815 0.00000 0.00043 -0.00026 0.00017 -0.03797 D84 -0.02074 -0.00000 -0.00015 0.00013 -0.00002 -0.02077 D85 3.08726 -0.00000 0.00000 -0.00001 -0.00001 3.08725 D86 -0.00690 0.00000 -0.00005 0.00007 0.00001 -0.00689 D87 3.13170 -0.00000 -0.00009 0.00004 -0.00005 3.13165 D88 -3.11598 0.00000 -0.00013 0.00020 0.00008 -3.11590 D89 0.02262 0.00000 -0.00016 0.00018 0.00001 0.02263 D90 -0.00425 -0.00000 -0.00004 0.00003 -0.00000 -0.00425 D91 -3.13582 -0.00000 0.00006 -0.00006 -0.00000 -3.13582 D92 3.14036 -0.00000 0.00000 0.00006 0.00006 3.14041 D93 0.00878 -0.00000 0.00010 -0.00004 0.00006 0.00884 D94 0.00258 0.00000 0.00003 -0.00005 -0.00002 0.00256 D95 -3.12249 0.00000 0.00011 -0.00006 0.00005 -3.12245 D96 3.13415 0.00000 -0.00007 0.00005 -0.00002 3.13413 D97 0.00908 0.00000 0.00001 0.00003 0.00005 0.00913 D98 0.01028 0.00000 0.00007 -0.00004 0.00003 0.01032 D99 -3.09777 0.00000 -0.00009 0.00010 0.00002 -3.09775 D100 3.13545 0.00000 -0.00001 -0.00002 -0.00003 3.13542 D101 0.02739 0.00000 -0.00016 0.00012 -0.00005 0.02735 D102 -3.10917 -0.00001 0.00052 -0.00036 0.00017 -3.10900 D103 -0.01026 -0.00000 -0.00020 0.00011 -0.00009 -0.01034 D104 1.04630 -0.00000 -0.00010 -0.00002 -0.00012 1.04618 D105 3.13650 -0.00000 -0.00005 -0.00008 -0.00012 3.13637 D106 -1.05931 -0.00000 -0.00006 -0.00009 -0.00015 -1.05946 D107 3.10965 0.00000 0.00054 -0.00024 0.00029 3.10995 D108 0.01231 -0.00000 0.00010 0.00007 0.00017 0.01248 D109 3.13660 -0.00000 0.00008 -0.00001 0.00007 3.13667 D110 -1.05798 -0.00000 0.00009 -0.00002 0.00007 -1.05791 D111 1.04845 0.00000 0.00003 0.00005 0.00008 1.04853 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009048 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-3.599810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058513 0.093794 -0.214728 2 6 0 -0.007674 0.229564 1.325916 3 6 0 1.377012 0.121252 1.952180 4 6 0 2.399054 0.668373 1.247562 5 1 0 3.400740 0.693049 1.667434 6 6 0 2.203844 1.273356 -0.055466 7 6 0 1.093964 1.046508 -0.801039 8 6 0 0.874687 1.666222 -2.121811 9 6 0 1.406281 2.937506 -2.414895 10 6 0 1.213644 3.529938 -3.659956 11 6 0 0.475287 2.871995 -4.646087 12 6 0 -0.068165 1.616606 -4.369455 13 6 0 0.124371 1.022783 -3.123633 14 1 0 -0.280597 0.033339 -2.942214 15 1 0 -0.642330 1.092117 -5.128770 16 1 0 0.319068 3.336244 -5.616054 17 1 0 1.629161 4.515127 -3.855686 18 1 0 1.949522 3.477751 -1.645076 19 1 0 3.008783 1.885153 -0.453032 20 6 0 1.560814 -0.548843 3.254289 21 6 0 0.517521 -0.637391 4.195680 22 6 0 0.704465 -1.270305 5.423302 23 6 0 1.936823 -1.840907 5.743917 24 6 0 2.980400 -1.775030 4.817657 25 6 0 2.793308 -1.144751 3.590773 26 1 0 3.603288 -1.139600 2.867660 27 1 0 3.940896 -2.230240 5.045152 28 1 0 2.080343 -2.338866 6.698944 29 1 0 -0.117679 -1.314315 6.133026 30 1 0 -0.442766 -0.181011 3.981207 31 1 0 -0.646139 -0.579802 1.694601 32 6 0 -0.772833 1.523569 1.660225 33 8 0 -1.743391 1.905440 1.042168 34 8 0 -0.284326 2.157971 2.741128 35 6 0 -0.987255 3.352918 3.126000 36 1 0 -2.030726 3.126048 3.359555 37 1 0 -0.465699 3.724655 4.008051 38 1 0 -0.955237 4.088830 2.318674 39 6 0 0.317228 -1.356075 -0.646985 40 8 0 1.094191 -1.710310 -1.504757 41 8 0 -0.487381 -2.212907 0.022890 42 6 0 -0.351671 -3.597452 -0.339659 43 1 0 -1.059170 -4.135295 0.291932 44 1 0 -0.590997 -3.741355 -1.396569 45 1 0 0.668937 -3.942477 -0.155787 46 1 0 -0.939755 0.353251 -0.586180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548030 0.000000 3 C 2.536667 1.523578 0.000000 4 C 2.818966 2.447658 1.356613 0.000000 5 H 3.882283 3.456694 2.122147 1.086405 0.000000 6 C 2.453401 2.808652 2.457974 1.449825 2.176626 7 C 1.524330 2.530798 2.918291 2.458254 3.396985 8 C 2.603005 3.837885 4.385961 3.830414 4.656865 9 C 3.839780 4.829688 5.196488 4.421330 5.067630 10 C 5.001101 6.102705 6.568249 5.803231 6.419689 11 C 5.246813 6.548321 7.205332 6.579660 7.291545 12 C 4.426822 5.862149 6.654899 6.207833 7.023552 13 C 3.054355 4.521627 5.305255 4.940358 5.813574 14 H 2.749150 4.281346 5.168218 5.013783 5.936018 15 H 5.063165 6.542916 7.426989 7.077230 7.917958 16 H 6.305212 7.612435 8.290571 7.652000 8.338608 17 H 5.938998 6.920569 7.287044 6.436878 6.946339 18 H 4.131946 4.817482 4.953191 4.057344 4.564354 19 H 3.459747 3.873582 3.399862 2.178151 2.463964 20 C 3.834575 2.604744 1.475906 2.492231 2.728687 21 C 4.494109 3.043515 2.519436 3.733174 4.058947 22 C 5.836557 4.421009 3.799663 4.905804 5.023067 23 C 6.540379 5.252299 4.305895 5.169850 5.018137 24 C 6.111859 5.013904 3.791794 4.365061 4.023928 25 C 4.847157 3.855362 2.508715 2.988894 2.728683 26 H 4.856728 4.158200 2.717381 2.709919 2.200038 27 H 6.938326 5.956052 4.655051 5.020052 4.499596 28 H 7.602926 6.310790 5.392460 6.233989 6.020967 29 H 6.504444 5.050146 4.666308 5.842324 6.029120 30 H 4.234698 2.721846 2.742245 4.033635 4.570565 31 H 2.143782 1.094824 2.156609 3.321293 4.242419 32 C 2.500168 1.540026 2.583324 3.310969 4.255411 33 O 2.847579 2.429359 3.707877 4.328091 5.321929 34 O 3.621526 2.407927 2.744213 3.413234 4.108348 35 C 4.782885 3.735669 4.172682 4.711942 5.334493 36 H 5.131763 4.076524 4.756278 5.488500 6.187373 37 H 5.593729 4.429367 4.539460 5.016768 5.442285 38 H 4.837988 4.096020 4.616857 4.908979 5.561473 39 C 1.534894 2.551892 3.171954 3.467232 4.366176 40 O 2.447773 3.604154 3.922374 3.864720 4.599902 41 O 2.382295 2.809566 3.556180 4.258298 5.125094 42 C 3.716067 4.187902 4.697832 5.318179 6.042964 43 H 4.403534 4.607251 5.177798 5.995646 6.715334 44 H 4.065339 4.849783 5.477857 5.947902 6.707162 45 H 4.082594 4.478746 4.632363 5.120804 5.681107 46 H 1.096283 2.130771 3.444489 3.822246 4.902463 6 7 8 9 10 6 C 0.000000 7 C 1.356161 0.000000 8 C 2.488129 1.475319 0.000000 9 C 2.995398 2.505584 1.408778 0.000000 10 C 4.366349 3.788820 2.440127 1.392214 0.000000 11 C 5.159202 4.301112 2.825841 2.418524 1.396608 12 C 4.887775 3.795939 2.437895 2.781918 2.409826 13 C 3.714922 2.516966 1.407350 2.410760 2.785675 14 H 4.005421 2.738715 2.161954 3.399677 3.869640 15 H 5.819963 4.663267 3.416539 3.868770 3.397797 16 H 6.223185 5.387739 3.912470 3.404180 2.159654 17 H 5.028023 4.652808 3.419330 2.148125 1.086997 18 H 2.729634 2.712070 2.159673 1.086093 2.145689 19 H 1.086407 2.119189 2.717926 2.743058 4.026438 20 C 3.832541 4.382781 5.854889 6.657189 8.035158 21 C 4.956499 5.304244 6.733861 7.567661 8.919767 22 C 6.223765 6.652950 8.098203 8.923876 10.286261 23 C 6.588078 7.203056 8.677428 9.470001 10.853653 24 C 5.800260 6.564256 8.026983 8.774717 10.155492 25 C 4.414721 5.193976 6.649533 7.393018 8.770469 26 H 4.040478 4.953294 6.341350 7.025313 8.374052 27 H 6.427195 7.281486 8.714896 9.422429 10.788719 28 H 7.660643 8.287547 9.762174 10.552560 11.937371 29 H 7.098094 7.424474 8.832368 9.667854 11.006439 30 H 5.041275 5.170901 6.511127 7.352159 8.654606 31 H 3.823524 3.449791 4.682150 5.785485 7.001431 32 C 3.444823 3.125754 4.127767 4.832635 6.022950 33 O 4.145478 3.490810 4.113674 4.789246 5.787315 34 O 3.846358 3.960048 5.023276 5.481825 6.715660 35 C 4.962803 5.007258 5.818186 6.050050 7.136140 36 H 5.746862 5.603456 6.373217 6.722563 7.743553 37 H 5.444951 5.721220 6.603710 6.736331 7.852161 38 H 4.852136 4.815346 5.379178 5.413778 6.384389 39 C 3.289851 2.529714 3.408834 4.769316 5.809877 40 O 3.497719 2.845218 3.439463 4.746361 5.667393 41 O 4.404868 3.715279 4.637091 6.004624 7.031153 42 C 5.507830 4.885601 5.690894 7.078324 8.017123 43 H 6.326251 5.716787 6.574462 7.964287 8.918458 44 H 5.895509 5.110517 5.649433 7.045090 7.826324 45 H 5.437915 5.048462 5.946855 7.278833 8.271208 46 H 3.318203 2.159348 2.715557 3.940362 4.916967 11 12 13 14 15 11 C 0.000000 12 C 1.395660 0.000000 13 C 2.420866 1.393473 0.000000 14 H 3.395955 2.142167 1.084394 0.000000 15 H 2.156390 1.086883 2.147839 2.456194 0.000000 16 H 1.086631 2.158961 3.406196 4.291643 2.489546 17 H 2.157787 3.397985 3.872565 4.956615 4.300862 18 H 3.397996 3.867449 3.397672 4.303483 4.954298 19 H 4.997416 4.987794 4.024378 4.521643 5.985153 20 C 8.677352 8.090995 6.723932 6.490483 8.821693 21 C 9.512855 8.876095 7.515523 7.213626 9.554152 22 C 10.890536 10.238618 8.868193 8.523596 10.896840 23 C 11.502161 10.874495 9.493110 9.158526 11.552920 24 C 10.836645 10.256703 8.890936 8.609291 10.967046 25 C 9.452689 8.898221 7.543518 7.315511 9.635228 26 H 9.073790 8.570418 7.257709 7.086252 9.324629 27 H 11.487530 10.931862 9.585252 9.313581 11.642710 28 H 12.587255 11.948694 10.564540 10.205553 12.612668 29 H 11.578691 10.903891 9.550201 9.176202 11.527975 30 H 9.197493 8.550164 7.228382 6.928636 9.200671 31 H 7.305944 6.475417 5.135887 4.691440 7.025219 32 C 6.568533 6.071428 4.892959 4.862666 6.803942 33 O 6.181667 5.672342 4.649893 4.638946 6.320941 34 O 7.460415 7.134437 5.987579 6.067491 7.949812 35 C 7.923109 7.748635 6.761889 6.952854 8.565712 36 H 8.392554 8.115889 7.148419 7.234645 8.838336 37 H 8.746804 8.647803 7.649131 7.871864 9.510149 38 H 7.213528 7.185392 6.339156 6.676757 8.033842 39 C 5.821887 4.779345 3.439468 2.748807 5.196228 40 O 5.590037 4.541578 3.321311 2.645115 4.899242 41 O 6.970101 5.842397 4.554617 3.725617 6.122646 42 C 7.815556 6.595910 5.415135 4.467772 6.709107 43 H 8.708657 7.469604 6.298620 5.333234 7.542122 44 H 7.445316 6.149727 5.117764 4.090682 6.106915 45 H 8.163168 7.014393 5.810203 4.947009 7.197021 46 H 4.982896 4.082756 2.831837 2.467332 4.611887 16 17 18 19 20 16 H 0.000000 17 H 2.490985 0.000000 18 H 4.295005 2.462839 0.000000 19 H 5.999752 4.516434 2.253746 0.000000 20 C 9.763135 8.729273 6.353608 4.665316 0.000000 21 C 10.587695 9.623340 7.286938 5.846378 1.408019 22 C 11.968133 10.973874 8.605590 7.056777 2.440996 23 C 12.588445 11.517213 9.104148 7.309911 2.830028 24 C 11.919317 10.799018 8.391742 6.417001 2.441901 25 C 10.534080 9.425455 7.035170 5.057579 1.409742 26 H 10.138672 9.004248 6.664807 4.530955 2.161060 27 H 12.560441 11.404780 9.016978 6.930751 3.420392 28 H 13.673629 12.592894 10.172159 8.357936 3.916598 29 H 12.643549 11.696504 9.366755 7.961628 3.419124 30 H 10.249824 9.368217 7.124932 5.987044 2.162878 31 H 8.349414 7.870259 5.861283 4.903752 2.702633 32 C 7.577748 6.718948 4.706916 4.347092 3.504545 33 O 7.115677 6.494116 4.830223 4.981886 4.672767 34 O 8.461377 7.261926 5.096145 4.595830 3.315827 35 C 8.839133 7.545880 5.603875 5.561666 4.661850 36 H 9.280479 8.208777 6.404093 6.439899 5.139558 37 H 9.663856 8.176285 6.152406 5.946179 4.789331 38 H 8.071564 6.706979 4.952006 5.315261 5.358535 39 C 6.834435 6.818206 5.198696 4.217540 4.173496 40 O 6.555249 6.676011 5.259968 4.207035 4.920900 41 O 7.952429 8.049195 6.411256 5.407750 4.172068 42 C 8.738785 9.060909 7.553681 6.431521 5.086067 43 H 9.624330 9.962914 8.412057 7.304040 5.338774 44 H 8.290035 8.896396 7.657120 6.745834 6.037624 45 H 9.105861 9.281290 7.675784 6.286851 4.892935 46 H 5.981848 5.883044 4.385395 4.237382 4.670741 21 22 23 24 25 21 C 0.000000 22 C 1.393766 0.000000 23 C 2.420725 1.395381 0.000000 24 C 2.783317 2.408617 1.396908 0.000000 25 C 2.408846 2.781581 2.419551 1.391941 0.000000 26 H 3.396736 3.866726 3.397321 2.143420 1.085812 27 H 3.870177 3.396905 2.157814 1.086979 2.147199 28 H 3.406429 2.159195 1.086571 2.160383 3.405137 29 H 2.148258 1.086998 2.156313 3.397138 3.868546 30 H 1.084634 2.140639 3.394826 3.867636 3.399031 31 H 2.759134 4.025437 4.965787 4.932934 3.967926 32 C 3.572575 4.914152 5.944618 5.910744 4.854308 33 O 4.639218 5.938997 7.048796 7.079151 6.031640 34 O 3.251573 4.463725 5.471861 5.517146 4.593658 35 C 4.396718 5.432652 6.509957 6.700734 5.893869 36 H 4.621270 5.573889 6.789497 7.159470 6.447053 37 H 4.475418 5.321827 6.305618 6.540458 5.874211 38 H 5.294273 6.411993 7.433578 7.491262 6.562027 39 C 4.899799 6.083231 6.610732 6.093466 4.912660 40 O 5.829124 6.952948 7.298654 6.598097 5.401044 41 O 4.572117 5.610120 6.224571 5.933551 4.963231 42 C 5.485140 6.304186 6.732945 6.404829 5.599548 43 H 5.473621 6.135921 6.630560 6.509314 5.887894 44 H 6.491276 7.368511 7.809489 7.432222 6.562733 45 H 5.466423 6.186113 6.389885 5.897104 5.135848 46 H 5.096196 6.438422 7.291033 7.007043 5.798854 26 27 28 29 30 26 H 0.000000 27 H 2.458648 0.000000 28 H 4.293756 2.491683 0.000000 29 H 4.953659 4.300514 2.490234 0.000000 30 H 4.304583 4.954575 4.290514 2.453647 0.000000 31 H 4.443768 5.915322 5.964181 4.529724 2.330014 32 C 5.263155 6.911444 6.960439 5.337487 2.898534 33 O 6.418073 8.089428 8.039539 6.239118 3.831821 34 O 5.099365 6.512866 6.440303 4.856903 2.652119 35 C 6.428261 7.690349 7.387319 5.619736 3.676480 36 H 7.083772 8.197032 7.610367 5.573932 3.720848 37 H 6.443456 7.480269 7.105597 5.479768 3.905825 38 H 6.958305 8.446090 8.349658 6.666690 4.610660 39 C 4.816408 6.804084 7.618210 6.794074 4.835135 40 O 5.073392 7.160682 8.286633 7.743459 5.898880 41 O 5.096889 6.695749 7.153933 6.186914 4.449591 42 C 5.654170 7.020798 7.552527 6.867541 5.509106 43 H 6.111226 7.157025 7.357547 6.554594 5.443075 44 H 6.522638 8.019807 8.639465 7.925235 6.451240 45 H 5.060411 6.378655 7.179900 6.861134 5.700809 46 H 5.898886 7.887147 8.333158 6.971680 4.625307 31 32 33 34 35 31 H 0.000000 32 C 2.107464 0.000000 33 O 2.793932 1.212354 0.000000 34 O 2.953223 1.345161 2.253688 0.000000 35 C 4.198994 2.353931 2.647506 1.438796 0.000000 36 H 4.292142 2.652915 2.634906 2.090345 1.093092 37 H 4.890087 3.232862 3.706548 2.022990 1.090056 38 H 4.720290 2.654692 2.649122 2.087297 1.092871 39 C 2.648339 3.847571 4.211516 4.918302 6.173468 40 O 3.813487 4.894983 5.254744 5.906898 7.170258 41 O 2.342403 4.089450 4.424621 5.151177 6.391993 42 C 3.651182 5.513780 5.841930 6.528451 7.792458 43 H 3.844425 5.828975 6.125478 6.797362 8.006899 44 H 4.421967 6.090688 6.257934 7.212256 8.422551 45 H 4.057209 5.937529 6.438365 6.820285 8.169203 46 H 2.481685 2.538472 2.388857 3.841560 4.772896 36 37 38 39 40 36 H 0.000000 37 H 1.796715 0.000000 38 H 1.779624 1.796180 0.000000 39 C 6.454044 6.935138 6.329399 0.000000 40 O 7.537705 7.897034 7.242154 1.210341 0.000000 41 O 6.482260 7.150987 6.723199 1.352882 2.255588 42 C 7.855499 8.516385 8.155363 2.359162 2.647503 43 H 7.942376 8.714387 8.470815 3.240386 3.707507 44 H 8.476719 9.217750 8.674532 2.660134 2.641346 45 H 8.343252 8.798286 8.559368 2.656021 2.642561 46 H 4.944436 5.718221 4.732121 2.122616 3.039573 41 42 43 44 45 41 O 0.000000 42 C 1.437645 0.000000 43 H 2.023586 1.090292 0.000000 44 H 2.088482 1.093181 1.795943 0.000000 45 H 2.088159 1.092929 1.795546 1.779726 0.000000 46 H 2.675963 4.001833 4.575193 4.188576 4.607213 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.756185 0.493388 0.588326 2 6 0 -0.613979 -0.217712 0.704016 3 6 0 -1.371900 -0.179549 -0.617115 4 6 0 -0.622459 -0.289428 -1.742576 5 1 0 -1.102473 -0.343996 -2.715656 6 6 0 0.823959 -0.380588 -1.703125 7 6 0 1.542627 -0.031700 -0.607239 8 6 0 3.013253 -0.132749 -0.547117 9 6 0 3.694829 -1.123644 -1.280763 10 6 0 5.082749 -1.224705 -1.239243 11 6 0 5.829751 -0.343031 -0.454926 12 6 0 5.170389 0.637951 0.287221 13 6 0 3.781266 0.739992 0.246049 14 1 0 3.293140 1.529828 0.806230 15 1 0 5.739623 1.332547 0.899449 16 1 0 6.912618 -0.425026 -0.416932 17 1 0 5.581517 -2.003940 -1.809844 18 1 0 3.124711 -1.840530 -1.864405 19 1 0 1.334459 -0.692315 -2.610041 20 6 0 -2.840064 -0.029677 -0.635341 21 6 0 -3.639394 -0.432463 0.451560 22 6 0 -5.025359 -0.288393 0.421074 23 6 0 -5.653603 0.269923 -0.692784 24 6 0 -4.876575 0.687888 -1.775782 25 6 0 -3.492240 0.545943 -1.744711 26 1 0 -2.902028 0.914150 -2.578414 27 1 0 -5.349320 1.141069 -2.643343 28 1 0 -6.733657 0.386890 -0.713753 29 1 0 -5.616123 -0.617414 1.272137 30 1 0 -3.178299 -0.891578 1.319336 31 1 0 -1.186439 0.307182 1.475648 32 6 0 -0.375096 -1.627552 1.275826 33 8 0 0.433492 -1.868087 2.146534 34 8 0 -1.193400 -2.554508 0.746120 35 6 0 -1.043672 -3.884540 1.274069 36 1 0 -1.238115 -3.894708 2.349680 37 1 0 -1.776953 -4.491501 0.742920 38 1 0 -0.031182 -4.253449 1.092032 39 6 0 0.601869 2.019602 0.535822 40 8 0 1.189027 2.764258 -0.216280 41 8 0 -0.250095 2.454231 1.492664 42 6 0 -0.432812 3.878865 1.554754 43 1 0 -1.142762 4.047081 2.364947 44 1 0 0.517150 4.377599 1.764230 45 1 0 -0.831021 4.254761 0.608908 46 1 0 1.294618 0.269267 1.516601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394270 0.1346866 0.1179081 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.8481071522 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000412 0.000031 -0.000058 Ang= -0.05 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) = -1151.27739606 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023846 -0.000066231 -0.000001346 2 6 0.000036399 -0.000014817 -0.000009599 3 6 -0.000024197 0.000007019 -0.000042791 4 6 0.000014897 -0.000019692 0.000056884 5 1 0.000001206 0.000005228 0.000000025 6 6 -0.000038027 0.000048063 -0.000032820 7 6 0.000040502 0.000018487 -0.000006330 8 6 -0.000031489 0.000007341 -0.000022883 9 6 0.000011497 -0.000022516 -0.000019442 10 6 0.000004048 0.000000846 0.000017750 11 6 -0.000005921 -0.000011364 0.000004097 12 6 0.000007651 0.000009451 0.000006548 13 6 -0.000004652 0.000012065 0.000022199 14 1 0.000002261 0.000011784 -0.000011212 15 1 0.000000262 0.000001788 -0.000002099 16 1 0.000003286 0.000001792 -0.000001255 17 1 -0.000002651 0.000000588 -0.000003016 18 1 0.000005137 0.000002482 0.000001624 19 1 0.000010135 -0.000003521 0.000007980 20 6 0.000009357 -0.000032204 0.000055665 21 6 0.000023914 0.000016460 -0.000030615 22 6 0.000009285 -0.000003023 0.000005729 23 6 -0.000008443 0.000004696 -0.000006827 24 6 -0.000000384 -0.000000912 -0.000001620 25 6 -0.000025875 0.000006754 -0.000012786 26 1 -0.000003047 0.000002596 -0.000007501 27 1 -0.000000109 -0.000000056 0.000004215 28 1 0.000002074 -0.000000914 -0.000000248 29 1 -0.000000631 -0.000002795 -0.000000710 30 1 -0.000002884 0.000000969 0.000001879 31 1 -0.000010541 0.000015262 0.000014691 32 6 0.000041753 0.000023530 0.000117701 33 8 -0.000025439 0.000007415 -0.000037667 34 8 -0.000012798 -0.000047046 -0.000064641 35 6 -0.000011354 0.000032301 0.000006129 36 1 0.000000756 -0.000004662 -0.000001496 37 1 0.000001210 -0.000007474 -0.000002519 38 1 0.000000674 -0.000003149 0.000000326 39 6 -0.000055272 0.000000345 0.000060133 40 8 0.000030667 -0.000010913 -0.000031512 41 8 0.000023615 0.000039940 -0.000007013 42 6 0.000000099 -0.000056257 -0.000019903 43 1 0.000001110 0.000013509 0.000001786 44 1 0.000000759 0.000005711 0.000001016 45 1 -0.000000269 0.000008752 0.000002063 46 1 0.000005273 0.000002375 -0.000010589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117701 RMS 0.000023025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071543 RMS 0.000011520 Search for a local minimum. Step number 27 out of a maximum of 249 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 21 22 23 24 25 26 27 DE= -3.43D-07 DEPred=-3.60D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 6.75D-03 DXMaxT set to 8.12D-01 ITU= 0 0 1 1 -1 1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00120 0.00168 0.00484 0.00727 0.01106 Eigenvalues --- 0.01522 0.01526 0.01597 0.01976 0.02045 Eigenvalues --- 0.02200 0.02278 0.02578 0.02687 0.02705 Eigenvalues --- 0.02737 0.02760 0.02764 0.02774 0.02786 Eigenvalues --- 0.02805 0.02822 0.02831 0.02832 0.02853 Eigenvalues --- 0.02869 0.02870 0.02874 0.02879 0.02888 Eigenvalues --- 0.02889 0.02901 0.02904 0.04267 0.04613 Eigenvalues --- 0.05287 0.05595 0.05735 0.06178 0.06514 Eigenvalues --- 0.06798 0.10312 0.10392 0.10757 0.10762 Eigenvalues --- 0.13018 0.15273 0.15558 0.15751 0.15911 Eigenvalues --- 0.15976 0.15984 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16012 0.16027 Eigenvalues --- 0.16042 0.16088 0.16211 0.16447 0.16507 Eigenvalues --- 0.17569 0.21164 0.21973 0.21998 0.22027 Eigenvalues --- 0.22098 0.22615 0.23031 0.23242 0.23902 Eigenvalues --- 0.24501 0.24783 0.25017 0.25107 0.25519 Eigenvalues --- 0.26211 0.27217 0.27441 0.28715 0.29316 Eigenvalues --- 0.30937 0.31749 0.31939 0.31946 0.31963 Eigenvalues --- 0.32048 0.32094 0.32195 0.32424 0.32826 Eigenvalues --- 0.33156 0.33188 0.33194 0.33198 0.33255 Eigenvalues --- 0.33274 0.33465 0.33678 0.33686 0.33783 Eigenvalues --- 0.34331 0.34604 0.35527 0.37788 0.39057 Eigenvalues --- 0.43719 0.45128 0.48228 0.50117 0.50149 Eigenvalues --- 0.50230 0.51532 0.51575 0.52882 0.53336 Eigenvalues --- 0.54001 0.54873 0.55195 0.55410 0.55981 Eigenvalues --- 0.56380 0.56573 0.57231 0.57302 0.58419 Eigenvalues --- 0.98416 1.01328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.37884185D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.44889 -1.48912 -0.08730 0.06673 0.04245 RFO-DIIS coefs: 0.01559 -0.00232 0.00509 Iteration 1 RMS(Cart)= 0.00245126 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92535 0.00002 0.00010 -0.00002 0.00008 2.92544 R2 2.88057 0.00005 -0.00009 0.00017 0.00008 2.88064 R3 2.90053 -0.00000 0.00009 -0.00019 -0.00010 2.90043 R4 2.07167 -0.00000 0.00001 -0.00003 -0.00002 2.07166 R5 2.87915 -0.00002 -0.00009 -0.00001 -0.00010 2.87904 R6 2.06892 -0.00000 -0.00001 0.00004 0.00003 2.06895 R7 2.91023 0.00001 -0.00016 0.00011 -0.00006 2.91017 R8 2.56363 -0.00001 -0.00001 -0.00002 -0.00003 2.56359 R9 2.78906 0.00001 0.00008 -0.00001 0.00007 2.78913 R10 2.05301 0.00000 0.00001 0.00000 0.00001 2.05302 R11 2.73977 0.00003 -0.00008 0.00011 0.00002 2.73980 R12 2.56277 -0.00001 0.00009 -0.00003 0.00005 2.56283 R13 2.05301 0.00000 -0.00001 -0.00001 -0.00002 2.05299 R14 2.78795 0.00001 -0.00002 0.00002 -0.00001 2.78794 R15 2.66220 -0.00001 0.00008 -0.00003 0.00005 2.66225 R16 2.65951 -0.00002 0.00005 -0.00008 -0.00003 2.65948 R17 2.63090 -0.00002 -0.00003 -0.00004 -0.00007 2.63084 R18 2.05242 0.00000 -0.00000 -0.00001 -0.00001 2.05241 R19 2.63921 -0.00001 0.00005 -0.00001 0.00003 2.63924 R20 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R21 2.63742 -0.00001 -0.00002 -0.00003 -0.00005 2.63736 R22 2.05344 0.00000 -0.00000 0.00000 -0.00000 2.05343 R23 2.63328 -0.00000 0.00003 -0.00002 0.00001 2.63329 R24 2.05391 0.00000 -0.00001 0.00001 -0.00000 2.05391 R25 2.04921 -0.00001 -0.00005 0.00004 -0.00001 2.04919 R26 2.66077 -0.00004 0.00002 -0.00008 -0.00006 2.66071 R27 2.66403 -0.00003 0.00001 -0.00009 -0.00008 2.66395 R28 2.63384 0.00000 0.00000 -0.00000 -0.00000 2.63384 R29 2.04966 0.00000 -0.00002 0.00003 0.00001 2.04967 R30 2.63689 -0.00001 0.00005 -0.00003 0.00002 2.63691 R31 2.05413 0.00000 -0.00000 0.00000 -0.00000 2.05413 R32 2.63977 -0.00000 -0.00001 -0.00000 -0.00001 2.63976 R33 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 R34 2.63039 -0.00000 0.00006 -0.00003 0.00003 2.63042 R35 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R36 2.05189 0.00000 0.00001 0.00001 0.00001 2.05190 R37 2.29102 0.00004 -0.00013 0.00012 -0.00001 2.29100 R38 2.54199 -0.00007 0.00020 -0.00020 -0.00000 2.54199 R39 2.71893 0.00002 -0.00012 0.00011 -0.00001 2.71892 R40 2.06564 -0.00000 0.00002 -0.00002 0.00000 2.06565 R41 2.05991 -0.00000 0.00000 -0.00000 0.00000 2.05991 R42 2.06523 -0.00000 0.00002 -0.00002 0.00000 2.06523 R43 2.28721 0.00004 -0.00002 0.00003 0.00001 2.28722 R44 2.55658 -0.00003 0.00009 -0.00008 0.00001 2.55659 R45 2.71675 0.00003 -0.00015 0.00012 -0.00003 2.71672 R46 2.06035 -0.00001 0.00000 -0.00001 -0.00000 2.06035 R47 2.06581 -0.00000 0.00002 -0.00002 -0.00000 2.06581 R48 2.06534 -0.00000 0.00002 -0.00002 0.00000 2.06534 A1 1.93588 -0.00001 -0.00002 0.00000 -0.00001 1.93587 A2 1.95016 0.00000 0.00015 -0.00006 0.00008 1.95025 A3 1.85201 0.00001 -0.00031 0.00026 -0.00005 1.85196 A4 1.94719 0.00001 -0.00003 -0.00007 -0.00010 1.94709 A5 1.91804 -0.00000 0.00013 -0.00010 0.00003 1.91807 A6 1.85628 -0.00000 0.00006 -0.00002 0.00005 1.85633 A7 1.94335 0.00000 -0.00012 0.00003 -0.00010 1.94325 A8 1.87050 0.00001 -0.00006 0.00022 0.00016 1.87067 A9 1.88702 -0.00000 -0.00010 0.00011 0.00000 1.88702 A10 1.91668 0.00000 -0.00011 0.00009 -0.00002 1.91666 A11 2.00651 0.00000 0.00041 -0.00036 0.00004 2.00655 A12 1.83208 -0.00001 -0.00004 -0.00004 -0.00008 1.83200 A13 2.02922 0.00002 0.00000 0.00004 0.00005 2.02926 A14 2.10378 0.00001 0.00005 0.00001 0.00006 2.10384 A15 2.15019 -0.00002 -0.00005 -0.00005 -0.00011 2.15009 A16 2.09793 0.00001 -0.00010 0.00007 -0.00003 2.09790 A17 2.13371 -0.00001 -0.00001 -0.00002 -0.00003 2.13368 A18 2.05106 0.00000 0.00011 -0.00005 0.00006 2.05112 A19 2.13471 0.00000 0.00003 -0.00001 0.00001 2.13472 A20 2.05344 -0.00001 -0.00008 -0.00009 -0.00017 2.05326 A21 2.09368 0.00001 0.00004 0.00010 0.00014 2.09382 A22 2.03645 -0.00000 -0.00011 0.00002 -0.00008 2.03637 A23 2.10124 0.00002 0.00005 -0.00012 -0.00006 2.10118 A24 2.14546 -0.00002 0.00005 0.00009 0.00014 2.14560 A25 2.10508 -0.00003 0.00012 0.00004 0.00016 2.10524 A26 2.12289 0.00003 0.00005 -0.00009 -0.00003 2.12286 A27 2.05518 -0.00000 -0.00018 0.00005 -0.00013 2.05505 A28 2.11512 0.00001 0.00008 -0.00001 0.00007 2.11519 A29 2.08306 -0.00000 0.00009 0.00001 0.00011 2.08317 A30 2.08451 -0.00001 -0.00018 -0.00000 -0.00018 2.08434 A31 2.09918 -0.00000 0.00004 -0.00002 0.00002 2.09920 A32 2.08727 0.00001 -0.00004 0.00004 0.00000 2.08728 A33 2.09662 -0.00000 -0.00000 -0.00002 -0.00002 2.09660 A34 2.08250 -0.00000 -0.00006 0.00001 -0.00005 2.08245 A35 2.10020 -0.00000 0.00000 -0.00000 0.00000 2.10020 A36 2.10046 0.00000 0.00006 -0.00001 0.00005 2.10051 A37 2.10217 0.00000 -0.00001 0.00001 0.00000 2.10218 A38 2.09589 -0.00000 0.00005 -0.00004 0.00002 2.09590 A39 2.08511 0.00000 -0.00004 0.00002 -0.00002 2.08509 A40 2.11210 -0.00000 0.00012 -0.00004 0.00009 2.11218 A41 2.09114 0.00001 0.00014 -0.00002 0.00013 2.09127 A42 2.07923 -0.00001 -0.00026 0.00005 -0.00021 2.07902 A43 2.12485 0.00000 0.00008 -0.00004 0.00004 2.12489 A44 2.10758 -0.00002 -0.00013 -0.00003 -0.00016 2.10742 A45 2.05064 0.00002 0.00005 0.00007 0.00012 2.05076 A46 2.11538 -0.00001 -0.00003 -0.00004 -0.00007 2.11531 A47 2.09134 0.00001 -0.00008 0.00005 -0.00003 2.09131 A48 2.07601 0.00000 0.00011 -0.00001 0.00010 2.07610 A49 2.10195 -0.00000 -0.00000 -0.00000 -0.00001 2.10195 A50 2.08521 0.00000 0.00001 0.00001 0.00002 2.08523 A51 2.09602 0.00000 -0.00001 -0.00000 -0.00001 2.09600 A52 2.08076 -0.00000 0.00002 0.00001 0.00004 2.08079 A53 2.10135 0.00000 -0.00003 0.00001 -0.00002 2.10133 A54 2.10104 -0.00000 0.00001 -0.00003 -0.00002 2.10102 A55 2.10063 -0.00001 -0.00001 -0.00002 -0.00003 2.10060 A56 2.09625 -0.00000 0.00002 -0.00002 -0.00000 2.09625 A57 2.08618 0.00001 -0.00001 0.00004 0.00003 2.08622 A58 2.11682 -0.00000 -0.00004 -0.00001 -0.00005 2.11678 A59 2.08428 -0.00001 -0.00005 -0.00002 -0.00007 2.08421 A60 2.08160 0.00001 0.00008 0.00003 0.00012 2.08172 A61 2.15526 -0.00002 0.00004 -0.00004 -0.00000 2.15526 A62 1.97173 0.00001 0.00006 -0.00006 0.00000 1.97173 A63 2.15535 0.00001 -0.00010 0.00010 0.00001 2.15535 A64 2.01442 0.00000 -0.00008 0.00010 0.00002 2.01444 A65 1.92960 -0.00001 0.00010 -0.00009 0.00001 1.92961 A66 1.83996 -0.00001 0.00003 -0.00002 0.00001 1.83997 A67 1.92552 -0.00000 0.00009 -0.00008 0.00001 1.92553 A68 1.93332 0.00000 -0.00008 0.00007 -0.00001 1.93331 A69 1.90240 0.00000 -0.00004 0.00004 0.00000 1.90241 A70 1.93275 0.00001 -0.00009 0.00007 -0.00002 1.93273 A71 2.19475 -0.00001 0.00006 -0.00012 -0.00006 2.19469 A72 1.93753 0.00002 0.00015 -0.00016 -0.00001 1.93752 A73 2.14997 -0.00001 -0.00021 0.00028 0.00007 2.15005 A74 2.01411 0.00001 0.00003 -0.00001 0.00002 2.01413 A75 1.84184 -0.00002 0.00004 -0.00008 -0.00004 1.84180 A76 1.92829 -0.00000 0.00010 -0.00008 0.00002 1.92831 A77 1.92810 -0.00001 0.00009 -0.00012 -0.00002 1.92808 A78 1.93164 0.00001 -0.00008 0.00011 0.00003 1.93167 A79 1.93134 0.00001 -0.00009 0.00009 0.00001 1.93134 A80 1.90238 0.00001 -0.00006 0.00007 0.00001 1.90239 D1 -0.89417 -0.00000 -0.00029 0.00010 -0.00019 -0.89436 D2 -2.99058 -0.00001 -0.00006 -0.00016 -0.00022 -2.99079 D3 1.32596 -0.00000 0.00007 -0.00027 -0.00020 1.32576 D4 1.29046 -0.00000 -0.00023 -0.00003 -0.00027 1.29019 D5 -0.80596 -0.00001 0.00000 -0.00029 -0.00029 -0.80625 D6 -2.77260 -0.00000 0.00013 -0.00040 -0.00028 -2.77287 D7 -2.97662 0.00000 -0.00026 0.00007 -0.00019 -2.97681 D8 1.21015 -0.00000 -0.00002 -0.00020 -0.00022 1.20994 D9 -0.75649 0.00000 0.00010 -0.00030 -0.00020 -0.75669 D10 0.60365 0.00000 0.00026 -0.00018 0.00008 0.60373 D11 -2.54634 0.00001 -0.00016 -0.00008 -0.00024 -2.54658 D12 -1.58265 0.00000 0.00010 -0.00005 0.00005 -1.58259 D13 1.55055 0.00001 -0.00032 0.00005 -0.00027 1.55029 D14 2.64602 0.00000 -0.00005 0.00008 0.00003 2.64605 D15 -0.50397 0.00001 -0.00047 0.00018 -0.00028 -0.50425 D16 -2.37323 0.00001 -0.00064 0.00015 -0.00049 -2.37372 D17 0.81387 0.00001 -0.00067 0.00011 -0.00056 0.81330 D18 -0.19489 -0.00000 -0.00057 0.00005 -0.00052 -0.19540 D19 2.99221 -0.00000 -0.00060 0.00001 -0.00059 2.99162 D20 1.89646 -0.00000 -0.00038 -0.00012 -0.00051 1.89595 D21 -1.19963 -0.00000 -0.00042 -0.00016 -0.00058 -1.20021 D22 0.63012 0.00001 0.00019 -0.00001 0.00018 0.63031 D23 -2.51103 0.00000 0.00060 -0.00035 0.00026 -2.51077 D24 2.69904 0.00001 -0.00002 0.00034 0.00031 2.69935 D25 -0.44211 0.00001 0.00039 -0.00000 0.00039 -0.44172 D26 -1.52332 0.00001 0.00012 0.00011 0.00023 -1.52310 D27 1.61871 0.00000 0.00053 -0.00023 0.00030 1.61901 D28 0.67849 -0.00001 0.00032 0.00012 0.00044 0.67893 D29 -2.50603 0.00001 0.00044 0.00015 0.00059 -2.50545 D30 2.86163 -0.00001 0.00037 -0.00003 0.00035 2.86198 D31 -0.32289 0.00001 0.00049 0.00000 0.00049 -0.32240 D32 -1.31372 -0.00001 0.00045 -0.00016 0.00030 -1.31342 D33 1.78494 0.00000 0.00057 -0.00013 0.00044 1.78538 D34 3.06240 -0.00000 0.00001 -0.00009 -0.00008 3.06232 D35 -0.04486 0.00000 -0.00011 0.00002 -0.00009 -0.04495 D36 -0.07964 -0.00000 -0.00042 0.00026 -0.00016 -0.07980 D37 3.09627 0.00001 -0.00053 0.00037 -0.00016 3.09611 D38 -0.44391 -0.00001 -0.00167 0.00009 -0.00158 -0.44549 D39 2.68061 -0.00001 -0.00179 0.00021 -0.00157 2.67904 D40 2.69815 -0.00001 -0.00123 -0.00027 -0.00150 2.69666 D41 -0.46051 -0.00001 -0.00134 -0.00015 -0.00149 -0.46200 D42 -0.29583 -0.00001 0.00005 -0.00010 -0.00005 -0.29588 D43 2.90196 -0.00001 0.00036 -0.00009 0.00027 2.90224 D44 2.87922 0.00000 -0.00006 0.00001 -0.00005 2.87916 D45 -0.20618 0.00000 0.00025 0.00002 0.00027 -0.20591 D46 -0.02050 -0.00000 -0.00014 0.00018 0.00004 -0.02046 D47 3.12972 -0.00000 0.00029 0.00008 0.00037 3.13009 D48 3.06364 -0.00000 -0.00046 0.00016 -0.00030 3.06334 D49 -0.06933 -0.00001 -0.00003 0.00006 0.00003 -0.06930 D50 2.61750 0.00002 0.00403 0.00023 0.00426 2.62175 D51 -0.51424 0.00002 0.00410 0.00005 0.00415 -0.51009 D52 -0.53303 0.00003 0.00358 0.00034 0.00392 -0.52911 D53 2.61842 0.00002 0.00365 0.00016 0.00381 2.62223 D54 3.13467 -0.00000 -0.00008 -0.00004 -0.00013 3.13454 D55 -0.04062 -0.00000 -0.00022 0.00001 -0.00021 -0.04083 D56 -0.01641 0.00000 -0.00015 0.00013 -0.00002 -0.01643 D57 3.09149 0.00000 -0.00028 0.00018 -0.00010 3.09139 D58 -3.13502 0.00000 0.00008 0.00008 0.00015 -3.13487 D59 -0.03467 0.00000 0.00030 0.00001 0.00031 -0.03435 D60 0.01616 -0.00000 0.00015 -0.00010 0.00005 0.01621 D61 3.11652 -0.00000 0.00036 -0.00016 0.00020 3.11672 D62 0.00781 -0.00000 0.00004 -0.00008 -0.00004 0.00777 D63 3.13367 -0.00000 0.00007 -0.00005 0.00002 3.13369 D64 -3.10006 -0.00000 0.00017 -0.00013 0.00004 -3.10002 D65 0.02580 -0.00000 0.00020 -0.00010 0.00010 0.02589 D66 0.00154 0.00000 0.00008 -0.00001 0.00007 0.00161 D67 3.13486 0.00000 0.00001 0.00006 0.00007 3.13493 D68 -3.12423 -0.00000 0.00005 -0.00004 0.00002 -3.12422 D69 0.00909 0.00000 -0.00002 0.00003 0.00001 0.00910 D70 -0.00176 0.00000 -0.00008 0.00004 -0.00005 -0.00181 D71 -3.13832 0.00000 -0.00017 0.00007 -0.00010 -3.13842 D72 -3.13508 -0.00000 -0.00001 -0.00003 -0.00004 -3.13512 D73 0.01155 -0.00000 -0.00010 0.00001 -0.00010 0.01145 D74 -0.00736 0.00000 -0.00003 0.00002 -0.00001 -0.00737 D75 -3.10799 0.00000 -0.00026 0.00008 -0.00018 -3.10817 D76 3.12923 -0.00000 0.00006 -0.00002 0.00004 3.12927 D77 0.02860 0.00000 -0.00017 0.00005 -0.00013 0.02847 D78 -3.13909 0.00000 -0.00017 0.00012 -0.00005 -3.13914 D79 -0.03036 0.00000 -0.00022 0.00010 -0.00012 -0.03048 D80 0.01904 -0.00000 -0.00005 0.00000 -0.00005 0.01899 D81 3.12777 -0.00000 -0.00011 -0.00002 -0.00013 3.12765 D82 3.13719 -0.00000 0.00014 -0.00012 0.00002 3.13721 D83 -0.03797 -0.00000 0.00017 -0.00013 0.00004 -0.03793 D84 -0.02077 -0.00000 0.00003 -0.00001 0.00003 -0.02074 D85 3.08725 0.00000 0.00006 -0.00001 0.00005 3.08730 D86 -0.00689 0.00000 0.00003 0.00000 0.00003 -0.00686 D87 3.13165 0.00000 -0.00004 0.00005 0.00001 3.13165 D88 -3.11590 0.00000 0.00009 0.00002 0.00011 -3.11580 D89 0.02263 0.00000 0.00001 0.00007 0.00009 0.02272 D90 -0.00425 -0.00000 0.00002 0.00000 0.00002 -0.00424 D91 -3.13582 -0.00000 -0.00002 0.00001 -0.00001 -3.13584 D92 3.14041 -0.00000 0.00009 -0.00005 0.00004 3.14045 D93 0.00884 -0.00000 0.00006 -0.00004 0.00001 0.00885 D94 0.00256 -0.00000 -0.00003 -0.00001 -0.00004 0.00252 D95 -3.12245 -0.00000 0.00002 -0.00005 -0.00003 -3.12247 D96 3.13413 0.00000 -0.00000 -0.00001 -0.00001 3.13412 D97 0.00913 -0.00000 0.00005 -0.00005 0.00000 0.00913 D98 0.01032 0.00000 0.00001 0.00001 0.00002 0.01033 D99 -3.09775 0.00000 -0.00002 0.00002 0.00000 -3.09775 D100 3.13542 0.00000 -0.00005 0.00005 0.00000 3.13542 D101 0.02735 0.00000 -0.00007 0.00006 -0.00001 0.02733 D102 -3.10900 -0.00001 -0.00019 -0.00004 -0.00023 -3.10923 D103 -0.01034 0.00000 -0.00007 -0.00002 -0.00009 -0.01043 D104 1.04618 -0.00000 -0.00016 -0.00004 -0.00020 1.04598 D105 3.13637 -0.00000 -0.00019 -0.00002 -0.00020 3.13617 D106 -1.05946 -0.00000 -0.00023 0.00002 -0.00021 -1.05967 D107 3.10995 -0.00000 0.00021 -0.00023 -0.00002 3.10993 D108 0.01248 -0.00000 0.00017 -0.00026 -0.00009 0.01239 D109 3.13667 -0.00000 0.00009 -0.00003 0.00006 3.13673 D110 -1.05791 -0.00000 0.00007 0.00001 0.00008 -1.05783 D111 1.04853 0.00000 0.00012 -0.00003 0.00009 1.04862 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012440 0.001800 NO RMS Displacement 0.002451 0.001200 NO Predicted change in Energy=-2.121711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058541 0.093891 -0.214640 2 6 0 -0.008140 0.229500 1.326041 3 6 0 1.376412 0.121606 1.952539 4 6 0 2.398396 0.669324 1.248334 5 1 0 3.399948 0.694340 1.668522 6 6 0 2.203239 1.274491 -0.054631 7 6 0 1.093664 1.047247 -0.800589 8 6 0 0.874478 1.666684 -2.121502 9 6 0 1.409579 2.936088 -2.416478 10 6 0 1.217117 3.528033 -3.661757 11 6 0 0.475449 2.871525 -4.646383 12 6 0 -0.071518 1.618102 -4.367903 13 6 0 0.120840 1.024793 -3.121803 14 1 0 -0.287180 0.036846 -2.939113 15 1 0 -0.648368 1.094729 -5.125949 16 1 0 0.319435 3.335413 -5.616555 17 1 0 1.635426 4.511758 -3.858896 18 1 0 1.955471 3.475482 -1.647948 19 1 0 3.008197 1.886488 -0.451824 20 6 0 1.560332 -0.548845 3.254488 21 6 0 0.517538 -0.636590 4.196458 22 6 0 0.704713 -1.269917 5.423831 23 6 0 1.936790 -1.841663 5.743537 24 6 0 2.979859 -1.776510 4.816663 25 6 0 2.792521 -1.145835 3.590002 26 1 0 3.601980 -1.141163 2.866293 27 1 0 3.940099 -2.232593 5.043493 28 1 0 2.080477 -2.339930 6.698378 29 1 0 -0.116998 -1.313344 6.134091 30 1 0 -0.442422 -0.179207 3.982635 31 1 0 -0.646433 -0.580065 1.694635 32 6 0 -0.773826 1.523186 1.660243 33 8 0 -1.744596 1.904549 1.042221 34 8 0 -0.285399 2.158033 2.740922 35 6 0 -0.988613 3.352885 3.125543 36 1 0 -2.032051 3.125834 3.359072 37 1 0 -0.467204 3.724899 4.007566 38 1 0 -0.956699 4.088674 2.318100 39 6 0 0.318254 -1.355696 -0.647055 40 8 0 1.095324 -1.709204 -1.505034 41 8 0 -0.485508 -2.213194 0.022998 42 6 0 -0.348871 -3.597598 -0.339673 43 1 0 -1.055835 -4.135963 0.292072 44 1 0 -0.588319 -3.741628 -1.396537 45 1 0 0.672034 -3.941871 -0.156031 46 1 0 -0.939775 0.352841 -0.586291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548075 0.000000 3 C 2.536576 1.523524 0.000000 4 C 2.818926 2.447632 1.356596 0.000000 5 H 3.882247 3.456651 2.122119 1.086411 0.000000 6 C 2.453396 2.808640 2.457949 1.449838 2.176682 7 C 1.524370 2.530857 2.918299 2.458299 3.397057 8 C 2.602990 3.837977 4.386002 3.830515 4.657009 9 C 3.840765 4.831355 5.197183 4.421179 5.066974 10 C 5.001825 6.104073 6.568823 5.803157 6.419225 11 C 5.246848 6.548588 7.205523 6.579902 7.291835 12 C 4.426028 5.861163 6.654621 6.208283 7.024446 13 C 3.053204 4.520226 5.304823 4.940821 5.814547 14 H 2.746913 4.278612 5.167493 5.014685 5.937804 15 H 5.061852 6.541153 7.426418 7.077798 7.919218 16 H 6.305253 7.612729 8.290774 7.652242 8.338895 17 H 5.940094 6.922616 7.287887 6.436631 6.945399 18 H 4.133748 4.820454 4.954523 4.056988 4.562920 19 H 3.459788 3.873591 3.399778 2.178045 2.463849 20 C 3.834493 2.604772 1.475942 2.492176 2.728549 21 C 4.494671 3.043968 2.519464 3.732891 4.058340 22 C 5.836940 4.421346 3.799656 4.905507 5.022444 23 C 6.540188 5.252308 4.305824 5.169621 5.017757 24 C 6.111179 5.013647 3.791714 4.364995 4.023974 25 C 4.846326 3.854967 2.508597 2.988904 2.728974 26 H 4.855252 4.157411 2.717110 2.710031 2.201033 27 H 6.937362 5.955665 4.654970 5.020080 4.499903 28 H 7.602732 6.310808 5.392389 6.233752 6.020569 29 H 6.505192 5.050700 4.666341 5.841987 6.028351 30 H 4.235878 2.722707 2.742250 4.033194 4.569684 31 H 2.143953 1.094840 2.156562 3.321317 4.242404 32 C 2.500182 1.539997 2.583289 3.310852 4.255284 33 O 2.847716 2.429326 3.707864 4.328123 5.321954 34 O 3.621371 2.407904 2.744120 3.412745 4.107824 35 C 4.782719 3.735648 4.172582 4.711395 5.333876 36 H 5.131732 4.076540 4.756189 5.488034 6.186819 37 H 5.593537 4.429349 4.539358 5.016130 5.441533 38 H 4.837745 4.095994 4.616781 4.908464 5.560920 39 C 1.534841 2.551958 3.171752 3.467016 4.365935 40 O 2.447690 3.604330 3.922460 3.864768 4.599976 41 O 2.382247 2.809369 3.555442 4.257613 5.124283 42 C 3.716007 4.187766 4.697161 5.317506 6.042121 43 H 4.403436 4.606954 5.176859 5.994742 6.714197 44 H 4.065281 4.849628 5.477322 5.947463 6.706614 45 H 4.082546 4.478785 4.631853 5.120126 5.680225 46 H 1.096273 2.130768 3.444394 3.822225 4.902448 6 7 8 9 10 6 C 0.000000 7 C 1.356189 0.000000 8 C 2.488248 1.475316 0.000000 9 C 2.994849 2.505717 1.408804 0.000000 10 C 4.366034 3.788908 2.440165 1.392178 0.000000 11 C 5.159454 4.301199 2.825932 2.418521 1.396626 12 C 4.888446 3.795953 2.437947 2.781868 2.409784 13 C 3.715680 2.516928 1.407337 2.410680 2.785603 14 H 4.006768 2.738782 2.162015 3.399667 3.869562 15 H 5.820846 4.663226 3.416562 3.868718 3.397773 16 H 6.223433 5.387826 3.912560 3.404169 2.159669 17 H 5.027399 4.652911 3.419360 2.148095 1.086996 18 H 2.728445 2.712389 2.159757 1.086087 2.145543 19 H 1.086398 2.119292 2.718252 2.741734 4.025706 20 C 3.832512 4.382800 5.854933 6.657878 8.035744 21 C 4.956367 5.304499 6.734174 7.569061 8.921045 22 C 6.223595 6.653115 8.098426 8.925120 10.287410 23 C 6.587880 7.202933 8.677318 9.470517 10.854083 24 C 5.800108 6.563905 8.026603 8.774548 10.155247 25 C 4.414588 5.193555 6.649093 7.392728 8.770118 26 H 4.040255 4.952455 6.340455 7.024121 8.372838 27 H 6.427067 7.280991 8.714330 9.421781 10.787994 28 H 7.660434 8.287417 9.762053 10.553060 11.937788 29 H 7.097934 7.424815 8.832804 9.669558 11.008063 30 H 5.041059 5.171362 6.511684 7.354156 8.656468 31 H 3.823603 3.449960 4.682302 5.787207 7.002873 32 C 3.444642 3.125657 4.127844 4.835618 6.025525 33 O 4.145535 3.490937 4.114034 4.793276 5.790929 34 O 3.845657 3.959540 5.022938 5.484259 6.717794 35 C 4.961969 5.006631 5.817720 6.053019 7.138863 36 H 5.746174 5.602981 6.372890 6.725905 7.746670 37 H 5.444006 5.720531 6.603169 6.738908 7.854566 38 H 4.851256 4.814612 5.378598 5.417006 6.387369 39 C 3.289684 2.529619 3.408543 4.768779 5.809234 40 O 3.497654 2.845043 3.438812 4.744283 5.665240 41 O 4.404468 3.715179 4.637014 6.004790 7.031219 42 C 5.507429 4.885483 5.690709 7.077734 8.016432 43 H 6.325724 5.716636 6.574356 7.964195 8.918291 44 H 5.895334 5.110533 5.649353 7.044413 7.825522 45 H 5.437399 5.048220 5.946423 7.277356 8.269625 46 H 3.318228 2.159398 2.715616 3.942361 4.918589 11 12 13 14 15 11 C 0.000000 12 C 1.395633 0.000000 13 C 2.420849 1.393479 0.000000 14 H 3.395847 2.142037 1.084387 0.000000 15 H 2.156375 1.086881 2.147830 2.455977 0.000000 16 H 1.086631 2.158966 3.406200 4.291529 2.489579 17 H 2.157788 3.397939 3.872493 4.956536 4.300840 18 H 3.397918 3.867389 3.397646 4.303581 4.954236 19 H 4.997944 4.989223 4.025933 4.524079 5.987052 20 C 8.677538 8.090701 6.723508 6.489764 8.821078 21 C 9.513384 8.875748 7.514952 7.212313 9.553223 22 C 10.890974 10.238225 8.867608 8.522342 10.895882 23 C 11.502178 10.874028 9.492549 9.157688 11.552106 24 C 10.836307 10.256244 8.890474 8.608941 10.966475 25 C 9.452304 8.897771 7.543065 7.315234 9.634711 26 H 9.072881 8.569815 7.257203 7.086326 9.324195 27 H 11.486928 10.931390 9.584850 9.313551 11.642278 28 H 12.587255 11.948208 10.563972 10.204710 12.611827 29 H 11.579411 10.903547 9.549609 9.174694 11.526911 30 H 9.198337 8.549817 7.227719 6.926859 9.199545 31 H 7.306203 6.474321 5.134428 4.688418 7.023197 32 C 6.569037 6.069662 4.890480 4.857995 6.800862 33 O 6.182545 5.670158 4.646818 4.632861 6.316949 34 O 7.460579 7.132507 5.985048 6.063187 7.946698 35 C 7.923258 7.746113 6.758715 6.947530 8.561667 36 H 8.392827 8.113142 7.145002 7.228662 8.833773 37 H 8.746867 8.645440 7.646193 7.867051 9.506403 38 H 7.213635 7.182611 6.335693 6.671121 8.029485 39 C 5.821403 4.779133 3.439488 2.749410 5.196098 40 O 5.588864 4.541862 3.322394 2.648885 4.900360 41 O 6.970002 5.842108 4.554338 3.725066 6.122135 42 C 7.815166 6.595991 5.415476 4.468790 6.709402 43 H 8.708505 7.469505 6.298611 5.333266 7.541957 44 H 7.444924 6.150025 5.118419 4.092321 6.107575 45 H 8.162369 7.014701 5.810970 4.949326 7.197978 46 H 4.983069 4.081096 2.829354 2.462012 4.609100 16 17 18 19 20 16 H 0.000000 17 H 2.490981 0.000000 18 H 4.294890 2.462638 0.000000 19 H 6.000273 4.514940 2.250299 0.000000 20 C 9.763334 8.730153 6.354937 4.665180 0.000000 21 C 10.588262 9.625170 7.289298 5.846010 1.407987 22 C 11.968611 10.975564 8.607745 7.056363 2.440918 23 C 12.588473 11.517964 9.105297 7.309550 2.829923 24 C 11.918962 10.798849 8.391900 6.416799 2.441845 25 C 10.533681 9.425143 7.035151 5.057456 1.409701 26 H 10.137729 9.002834 6.663541 4.530911 2.160986 27 H 12.559798 11.403960 9.016443 6.930640 3.420356 28 H 13.673638 12.593639 10.173289 8.357551 3.916493 29 H 12.644331 11.698829 9.369532 7.961159 3.419066 30 H 10.250729 9.370817 7.128121 5.986509 2.162835 31 H 8.349693 7.872436 5.864318 4.903824 2.702578 32 C 7.578337 6.722868 4.712181 4.347012 3.504743 33 O 7.116664 6.499465 4.836873 4.982122 4.672881 34 O 8.461647 7.265479 5.100916 4.595120 3.316272 35 C 8.839433 7.550559 5.609712 5.560787 4.662321 36 H 9.280910 8.214026 6.410369 6.439177 5.139982 37 H 9.664068 8.180551 6.157629 5.945109 4.789876 38 H 8.071844 6.712182 4.958455 5.314367 5.358997 39 C 6.833918 6.817469 5.198322 4.217306 4.173225 40 O 6.553989 6.673286 5.257495 4.206821 4.920947 41 O 7.952329 8.049375 6.411823 5.407294 4.171097 42 C 8.738351 9.060024 7.553148 6.430995 5.085071 43 H 9.624173 9.962756 8.412237 7.303400 5.337383 44 H 8.289577 8.895315 7.656419 6.745599 6.036771 45 H 9.104972 9.279180 7.673992 6.286089 4.892172 46 H 5.982048 5.885422 4.388673 4.237527 4.670670 21 22 23 24 25 21 C 0.000000 22 C 1.393766 0.000000 23 C 2.420729 1.395392 0.000000 24 C 2.783361 2.408646 1.396901 0.000000 25 C 2.408872 2.781594 2.419538 1.391956 0.000000 26 H 3.396721 3.866747 3.397365 2.143512 1.085818 27 H 3.870222 3.396929 2.157808 1.086980 2.147234 28 H 3.406428 2.159195 1.086572 2.160366 3.405124 29 H 2.148268 1.086998 2.156316 3.397155 3.868559 30 H 1.084639 2.140704 3.394876 3.867685 3.399027 31 H 2.759917 4.025965 4.965710 4.932396 3.967230 32 C 3.572763 4.914478 5.944992 5.911102 4.854531 33 O 4.639380 5.939264 7.049048 7.079342 6.031705 34 O 3.251647 4.464209 5.472786 5.518264 4.594570 35 C 4.396733 5.433211 6.511160 6.702190 5.895013 36 H 4.621412 5.574561 6.790684 7.160781 6.448021 37 H 4.475264 5.322348 6.307091 6.542353 5.875732 38 H 5.294311 6.412516 7.434702 7.492643 6.563115 39 C 4.900658 6.083779 6.610256 6.092080 4.911079 40 O 5.830210 6.953756 7.298451 6.596958 5.399746 41 O 4.572696 5.610294 6.223353 5.931162 4.960670 42 C 5.485865 6.304452 6.731493 6.401922 5.596591 43 H 5.474061 6.135854 6.628581 6.505826 5.884475 44 H 6.491978 7.368766 7.808117 7.429498 6.560015 45 H 5.467441 6.186701 6.388692 5.894279 5.132937 46 H 5.096806 6.438887 7.290898 7.006396 5.798060 26 27 28 29 30 26 H 0.000000 27 H 2.458809 0.000000 28 H 4.293820 2.491658 0.000000 29 H 4.953680 4.300519 2.490220 0.000000 30 H 4.304506 4.954625 4.290572 2.453759 0.000000 31 H 4.442592 5.914556 5.964110 4.530648 2.331791 32 C 5.263173 6.911826 6.960856 5.337850 2.898530 33 O 6.417903 8.089616 8.039832 6.239476 3.831936 34 O 5.100209 6.514158 6.441312 4.857203 2.651264 35 C 6.429403 7.692093 7.388681 5.620033 3.675405 36 H 7.084659 8.198572 7.611730 5.574448 3.720087 37 H 6.445101 7.482592 7.107271 5.479841 3.904264 38 H 6.959402 8.447770 8.350942 6.666986 4.609769 39 C 4.813782 6.802136 7.617712 6.795233 4.837022 40 O 5.070946 7.158903 8.286393 7.744848 5.900853 41 O 5.093244 6.692664 7.152695 6.187971 4.451706 42 C 5.649913 7.016907 7.551002 6.868858 5.511488 43 H 6.106610 7.152495 7.355471 6.555744 5.445406 44 H 6.518646 8.016093 8.637991 7.926479 6.453497 45 H 5.055985 6.374710 7.178639 6.862752 5.703351 46 H 5.897451 7.886198 8.333028 6.972566 4.626611 31 32 33 34 35 31 H 0.000000 32 C 2.107386 0.000000 33 O 2.793727 1.212347 0.000000 34 O 2.953344 1.345161 2.253685 0.000000 35 C 4.199128 2.353940 2.647530 1.438789 0.000000 36 H 4.292315 2.652853 2.634760 2.090345 1.093093 37 H 4.890244 3.232875 3.706571 2.022995 1.090058 38 H 4.720392 2.654797 2.649349 2.087295 1.092872 39 C 2.648724 3.847626 4.211675 4.918239 6.173421 40 O 3.813995 4.895003 5.254795 5.906781 7.170062 41 O 2.342515 4.089527 4.424921 5.151192 6.392193 42 C 3.651364 5.513863 5.842201 6.528506 7.792702 43 H 3.844373 5.829013 6.125757 6.797413 8.007242 44 H 4.422013 6.090697 6.258102 7.212234 8.422681 45 H 4.057716 5.937694 6.438675 6.820399 8.169452 46 H 2.481731 2.538536 2.389056 3.841520 4.772878 36 37 38 39 40 36 H 0.000000 37 H 1.796710 0.000000 38 H 1.779625 1.796172 0.000000 39 C 6.454231 6.935048 6.329204 0.000000 40 O 7.537745 7.896818 7.241723 1.210345 0.000000 41 O 6.482777 7.151088 6.723322 1.352888 2.255642 42 C 7.856103 8.516540 8.155489 2.359166 2.647602 43 H 7.943121 8.714616 8.471085 3.240364 3.707591 44 H 8.477158 9.217810 8.674553 2.660125 2.641434 45 H 8.343889 8.798453 8.559425 2.656043 2.642685 46 H 4.944537 5.718183 4.732042 2.122599 3.039366 41 42 43 44 45 41 O 0.000000 42 C 1.437629 0.000000 43 H 2.023540 1.090292 0.000000 44 H 2.088483 1.093180 1.795960 0.000000 45 H 2.088129 1.092930 1.795550 1.779731 0.000000 46 H 2.676215 4.001995 4.575407 4.188639 4.607343 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.756060 0.492954 0.588654 2 6 0 -0.614086 -0.218294 0.704246 3 6 0 -1.371975 -0.179721 -0.616830 4 6 0 -0.622608 -0.289410 -1.742338 5 1 0 -1.102708 -0.343757 -2.715395 6 6 0 0.823820 -0.380644 -1.702936 7 6 0 1.542563 -0.031946 -0.607004 8 6 0 3.013216 -0.132577 -0.546914 9 6 0 3.695651 -1.119985 -1.284501 10 6 0 5.083585 -1.220392 -1.243072 11 6 0 5.829911 -0.341521 -0.454942 12 6 0 5.169763 0.635908 0.291133 13 6 0 3.780581 0.737245 0.250054 14 1 0 3.292015 1.524384 0.813623 15 1 0 5.738389 1.328268 0.906446 16 1 0 6.912821 -0.423005 -0.417093 17 1 0 5.582958 -1.996932 -1.816807 18 1 0 3.126259 -1.834899 -1.871252 19 1 0 1.334136 -0.691976 -2.610081 20 6 0 -2.840146 -0.029577 -0.635111 21 6 0 -3.639801 -0.434132 0.450851 22 6 0 -5.025721 -0.289673 0.420204 23 6 0 -5.653494 0.270756 -0.692871 24 6 0 -4.876081 0.690426 -1.774924 25 6 0 -3.491771 0.548114 -1.743675 26 1 0 -2.901112 0.917590 -2.576508 27 1 0 -5.348490 1.145217 -2.641827 28 1 0 -6.733515 0.388008 -0.713952 29 1 0 -5.616837 -0.620059 1.270494 30 1 0 -3.178986 -0.894964 1.317873 31 1 0 -1.186654 0.306215 1.476082 32 6 0 -0.375068 -1.628264 1.275598 33 8 0 0.433290 -1.868934 2.146471 34 8 0 -1.192868 -2.555244 0.745156 35 6 0 -1.042819 -3.885504 1.272421 36 1 0 -1.237377 -3.896301 2.348006 37 1 0 -1.775864 -4.492409 0.740879 38 1 0 -0.030207 -4.254037 1.090297 39 6 0 0.601747 2.019117 0.536227 40 8 0 1.189328 2.763807 -0.215517 41 8 0 -0.250813 2.453611 1.492607 42 6 0 -0.433603 3.878215 1.554789 43 1 0 -1.144008 4.046254 2.364619 44 1 0 0.516220 4.376970 1.764837 45 1 0 -0.831329 4.254200 0.608774 46 1 0 1.294458 0.268737 1.516915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394482 0.1346824 0.1179136 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.8673821135 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000305 0.000024 -0.000041 Ang= -0.04 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) = -1151.27739630 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024903 -0.000018102 0.000030911 2 6 0.000022897 -0.000030835 -0.000018972 3 6 -0.000013398 -0.000000148 -0.000006061 4 6 0.000012017 -0.000010445 0.000031945 5 1 -0.000000076 0.000003904 -0.000003913 6 6 -0.000020929 0.000011852 -0.000024218 7 6 0.000025717 0.000025728 -0.000015526 8 6 -0.000012573 0.000001526 -0.000001369 9 6 -0.000000284 -0.000003685 -0.000009936 10 6 0.000002644 -0.000002292 0.000009161 11 6 -0.000002397 -0.000005900 0.000003178 12 6 0.000003780 0.000005254 0.000004261 13 6 -0.000000127 0.000005305 0.000006376 14 1 0.000003034 0.000005056 -0.000004954 15 1 0.000000451 0.000001486 -0.000002430 16 1 0.000000484 0.000000308 -0.000000634 17 1 -0.000002082 0.000000864 -0.000000574 18 1 0.000003240 0.000000512 0.000000153 19 1 0.000005183 -0.000001094 0.000007008 20 6 0.000004866 -0.000006861 0.000008146 21 6 0.000013083 0.000008788 -0.000018715 22 6 0.000008130 -0.000002889 0.000006727 23 6 -0.000009939 0.000005027 -0.000004123 24 6 0.000001351 0.000000532 -0.000006933 25 6 -0.000009582 -0.000000965 0.000004157 26 1 -0.000002699 -0.000000951 -0.000002569 27 1 -0.000000532 0.000000216 0.000003165 28 1 0.000001342 -0.000001179 0.000000018 29 1 -0.000000591 -0.000002296 -0.000000256 30 1 -0.000002884 -0.000004186 0.000002077 31 1 -0.000001979 0.000012687 -0.000000643 32 6 0.000057714 0.000040507 0.000106905 33 8 -0.000037628 0.000007989 -0.000040625 34 8 -0.000012179 -0.000045494 -0.000057742 35 6 -0.000018535 0.000034759 0.000010523 36 1 0.000001335 -0.000004346 -0.000002112 37 1 0.000002314 -0.000008569 -0.000003586 38 1 0.000001088 -0.000004485 -0.000001417 39 6 -0.000032131 -0.000013702 0.000047186 40 8 0.000008822 -0.000013062 -0.000015182 41 8 0.000021217 0.000044309 -0.000018575 42 6 0.000003749 -0.000057287 -0.000015480 43 1 0.000001659 0.000007672 -0.000001086 44 1 -0.000000062 0.000005173 0.000000408 45 1 -0.000000796 0.000005877 0.000000693 46 1 0.000000191 0.000003445 -0.000005368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106905 RMS 0.000018525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065996 RMS 0.000009186 Search for a local minimum. Step number 28 out of a maximum of 249 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 21 22 23 24 25 26 27 28 DE= -2.40D-07 DEPred=-2.12D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.96D-03 DXMaxT set to 8.12D-01 ITU= 0 0 0 1 1 -1 1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 ITU= -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00121 0.00169 0.00451 0.00688 0.01112 Eigenvalues --- 0.01522 0.01526 0.01601 0.01961 0.02025 Eigenvalues --- 0.02202 0.02270 0.02566 0.02679 0.02705 Eigenvalues --- 0.02731 0.02758 0.02762 0.02774 0.02786 Eigenvalues --- 0.02804 0.02808 0.02830 0.02831 0.02849 Eigenvalues --- 0.02869 0.02870 0.02873 0.02877 0.02888 Eigenvalues --- 0.02889 0.02901 0.02903 0.04278 0.04653 Eigenvalues --- 0.05301 0.05497 0.05728 0.06224 0.06498 Eigenvalues --- 0.06806 0.10313 0.10397 0.10757 0.10762 Eigenvalues --- 0.13002 0.15216 0.15489 0.15778 0.15885 Eigenvalues --- 0.15948 0.15984 0.15993 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16013 0.16028 Eigenvalues --- 0.16040 0.16065 0.16161 0.16477 0.16536 Eigenvalues --- 0.17563 0.21205 0.21964 0.21997 0.22025 Eigenvalues --- 0.22098 0.22534 0.23009 0.23234 0.23645 Eigenvalues --- 0.24582 0.24798 0.25079 0.25119 0.25681 Eigenvalues --- 0.26246 0.27093 0.27518 0.28846 0.29174 Eigenvalues --- 0.31034 0.31799 0.31939 0.31944 0.31964 Eigenvalues --- 0.32050 0.32102 0.32213 0.32420 0.32825 Eigenvalues --- 0.33188 0.33192 0.33198 0.33204 0.33255 Eigenvalues --- 0.33274 0.33571 0.33675 0.33686 0.33853 Eigenvalues --- 0.34388 0.34722 0.35815 0.37658 0.38536 Eigenvalues --- 0.43703 0.45482 0.47879 0.50128 0.50137 Eigenvalues --- 0.50222 0.51505 0.51589 0.52861 0.53094 Eigenvalues --- 0.53614 0.54780 0.55235 0.55303 0.55788 Eigenvalues --- 0.56360 0.56536 0.57232 0.57303 0.57746 Eigenvalues --- 0.98431 1.01494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.85950213D-08. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.05592 0.32322 -0.49568 0.07606 0.02496 RFO-DIIS coefs: 0.01552 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062765 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92544 -0.00001 0.00007 -0.00014 -0.00007 2.92537 R2 2.88064 0.00003 -0.00000 0.00012 0.00011 2.88076 R3 2.90043 0.00002 0.00006 -0.00006 -0.00000 2.90043 R4 2.07166 0.00000 -0.00001 0.00001 0.00000 2.07166 R5 2.87904 -0.00001 -0.00004 0.00000 -0.00003 2.87901 R6 2.06895 -0.00001 -0.00002 0.00001 -0.00000 2.06894 R7 2.91017 0.00002 -0.00001 0.00006 0.00005 2.91022 R8 2.56359 -0.00000 -0.00001 0.00001 -0.00001 2.56359 R9 2.78913 -0.00001 0.00005 -0.00003 0.00001 2.78914 R10 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 R11 2.73980 0.00002 0.00002 0.00003 0.00004 2.73984 R12 2.56283 -0.00001 0.00001 -0.00002 -0.00000 2.56283 R13 2.05299 0.00000 -0.00000 0.00000 -0.00000 2.05299 R14 2.78794 0.00000 0.00004 -0.00003 0.00000 2.78794 R15 2.66225 -0.00000 0.00001 0.00001 0.00001 2.66227 R16 2.65948 -0.00001 -0.00000 -0.00001 -0.00001 2.65947 R17 2.63084 -0.00001 -0.00001 -0.00001 -0.00002 2.63081 R18 2.05241 0.00000 0.00000 -0.00000 0.00000 2.05241 R19 2.63924 -0.00000 0.00001 0.00000 0.00001 2.63925 R20 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R21 2.63736 -0.00001 -0.00001 -0.00001 -0.00002 2.63734 R22 2.05343 0.00000 -0.00000 0.00001 0.00000 2.05344 R23 2.63329 -0.00000 0.00001 -0.00001 0.00000 2.63329 R24 2.05391 0.00000 -0.00001 0.00001 0.00000 2.05391 R25 2.04919 -0.00001 -0.00002 0.00001 -0.00001 2.04918 R26 2.66071 -0.00002 -0.00001 -0.00002 -0.00003 2.66068 R27 2.66395 -0.00001 -0.00002 -0.00000 -0.00002 2.66393 R28 2.63384 0.00000 0.00000 0.00001 0.00001 2.63385 R29 2.04967 0.00000 -0.00001 0.00001 0.00000 2.04967 R30 2.63691 -0.00001 0.00001 -0.00002 -0.00001 2.63690 R31 2.05413 0.00000 -0.00000 0.00001 0.00000 2.05413 R32 2.63976 -0.00000 -0.00000 0.00000 0.00000 2.63976 R33 2.05332 0.00000 -0.00000 0.00001 0.00000 2.05333 R34 2.63042 -0.00001 0.00002 -0.00002 0.00000 2.63042 R35 2.05409 0.00000 -0.00000 0.00000 0.00000 2.05410 R36 2.05190 -0.00000 0.00000 -0.00000 0.00000 2.05190 R37 2.29100 0.00005 -0.00002 0.00006 0.00004 2.29104 R38 2.54199 -0.00007 0.00001 -0.00012 -0.00011 2.54188 R39 2.71892 0.00002 -0.00000 0.00005 0.00005 2.71896 R40 2.06565 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R41 2.05991 -0.00000 -0.00001 -0.00000 -0.00001 2.05990 R42 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R43 2.28722 0.00002 -0.00001 0.00003 0.00003 2.28725 R44 2.55659 -0.00003 0.00003 -0.00009 -0.00007 2.55652 R45 2.71672 0.00004 -0.00001 0.00009 0.00008 2.71680 R46 2.06035 -0.00000 -0.00001 -0.00000 -0.00001 2.06034 R47 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R48 2.06534 -0.00000 -0.00000 -0.00000 -0.00001 2.06533 A1 1.93587 -0.00001 -0.00006 0.00000 -0.00006 1.93581 A2 1.95025 0.00001 0.00001 0.00007 0.00008 1.95032 A3 1.85196 0.00000 -0.00003 0.00003 -0.00000 1.85196 A4 1.94709 -0.00000 0.00003 -0.00004 -0.00001 1.94707 A5 1.91807 -0.00000 0.00002 -0.00006 -0.00004 1.91803 A6 1.85633 -0.00000 0.00003 0.00001 0.00004 1.85637 A7 1.94325 0.00001 -0.00006 0.00003 -0.00003 1.94322 A8 1.87067 0.00000 0.00004 0.00003 0.00006 1.87073 A9 1.88702 -0.00001 -0.00002 -0.00007 -0.00009 1.88693 A10 1.91666 -0.00000 -0.00001 0.00006 0.00005 1.91671 A11 2.00655 0.00000 0.00009 -0.00005 0.00004 2.00659 A12 1.83200 0.00000 -0.00003 0.00001 -0.00003 1.83197 A13 2.02926 0.00000 0.00001 -0.00002 -0.00001 2.02925 A14 2.10384 0.00000 0.00002 0.00002 0.00004 2.10387 A15 2.15009 -0.00001 -0.00003 0.00000 -0.00003 2.15006 A16 2.09790 0.00001 0.00001 0.00003 0.00004 2.09793 A17 2.13368 -0.00001 -0.00003 -0.00000 -0.00004 2.13365 A18 2.05112 -0.00000 0.00002 -0.00002 -0.00000 2.05112 A19 2.13472 0.00000 -0.00001 0.00001 0.00001 2.13473 A20 2.05326 -0.00001 -0.00005 -0.00004 -0.00008 2.05318 A21 2.09382 0.00001 0.00004 0.00003 0.00007 2.09389 A22 2.03637 -0.00001 -0.00001 -0.00004 -0.00005 2.03632 A23 2.10118 0.00001 0.00004 -0.00005 -0.00001 2.10117 A24 2.14560 -0.00000 -0.00003 0.00009 0.00006 2.14566 A25 2.10524 -0.00001 0.00000 0.00003 0.00003 2.10526 A26 2.12286 0.00001 0.00004 -0.00003 0.00000 2.12286 A27 2.05505 -0.00000 -0.00004 0.00000 -0.00003 2.05502 A28 2.11519 0.00000 0.00002 -0.00001 0.00002 2.11521 A29 2.08317 -0.00000 0.00002 0.00000 0.00002 2.08319 A30 2.08434 -0.00000 -0.00005 0.00001 -0.00004 2.08430 A31 2.09920 -0.00000 0.00000 -0.00000 0.00000 2.09920 A32 2.08728 0.00000 0.00000 0.00001 0.00001 2.08729 A33 2.09660 -0.00000 -0.00000 -0.00001 -0.00001 2.09659 A34 2.08245 -0.00000 -0.00002 0.00001 -0.00001 2.08244 A35 2.10020 0.00000 -0.00000 0.00001 0.00000 2.10020 A36 2.10051 -0.00000 0.00002 -0.00001 0.00000 2.10052 A37 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A38 2.09590 -0.00000 0.00001 -0.00001 -0.00001 2.09590 A39 2.08509 0.00000 -0.00001 0.00002 0.00001 2.08510 A40 2.11218 0.00000 0.00002 0.00000 0.00002 2.11221 A41 2.09127 0.00000 0.00006 -0.00002 0.00004 2.09130 A42 2.07902 -0.00000 -0.00008 0.00002 -0.00006 2.07896 A43 2.12489 -0.00000 0.00003 -0.00003 -0.00000 2.12488 A44 2.10742 0.00000 -0.00006 0.00004 -0.00002 2.10740 A45 2.05076 0.00000 0.00004 -0.00001 0.00003 2.05079 A46 2.11531 -0.00000 -0.00002 0.00001 -0.00002 2.11530 A47 2.09131 0.00000 -0.00001 0.00003 0.00002 2.09132 A48 2.07610 -0.00000 0.00003 -0.00003 0.00000 2.07610 A49 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A50 2.08523 0.00000 0.00001 0.00000 0.00001 2.08524 A51 2.09600 0.00000 -0.00001 0.00000 -0.00000 2.09600 A52 2.08079 0.00000 0.00001 0.00000 0.00001 2.08081 A53 2.10133 0.00000 -0.00001 0.00001 0.00000 2.10133 A54 2.10102 -0.00000 -0.00000 -0.00001 -0.00001 2.10100 A55 2.10060 -0.00000 -0.00001 -0.00000 -0.00001 2.10059 A56 2.09625 -0.00000 0.00000 -0.00001 -0.00001 2.09624 A57 2.08622 0.00000 0.00001 0.00002 0.00002 2.08624 A58 2.11678 0.00000 -0.00001 0.00001 -0.00001 2.11677 A59 2.08421 -0.00000 -0.00002 -0.00000 -0.00003 2.08418 A60 2.08172 0.00000 0.00004 -0.00000 0.00004 2.08175 A61 2.15526 -0.00003 0.00003 -0.00013 -0.00009 2.15517 A62 1.97173 0.00002 0.00000 0.00007 0.00007 1.97180 A63 2.15535 0.00001 -0.00003 0.00005 0.00003 2.15538 A64 2.01444 -0.00000 -0.00002 0.00001 -0.00001 2.01443 A65 1.92961 -0.00000 0.00002 -0.00003 -0.00002 1.92959 A66 1.83997 -0.00001 -0.00003 -0.00002 -0.00004 1.83993 A67 1.92553 -0.00000 0.00002 -0.00004 -0.00003 1.92550 A68 1.93331 0.00001 -0.00001 0.00004 0.00003 1.93334 A69 1.90241 0.00000 0.00000 0.00002 0.00002 1.90243 A70 1.93273 0.00001 -0.00001 0.00004 0.00003 1.93277 A71 2.19469 -0.00001 0.00006 -0.00009 -0.00003 2.19466 A72 1.93752 0.00003 0.00001 0.00006 0.00007 1.93759 A73 2.15005 -0.00003 -0.00007 0.00003 -0.00005 2.15000 A74 2.01413 -0.00000 0.00000 -0.00002 -0.00001 2.01412 A75 1.84180 -0.00001 -0.00003 -0.00001 -0.00004 1.84176 A76 1.92831 -0.00000 0.00003 -0.00006 -0.00003 1.92828 A77 1.92808 -0.00001 0.00002 -0.00005 -0.00003 1.92805 A78 1.93167 0.00001 -0.00001 0.00005 0.00004 1.93171 A79 1.93134 0.00001 -0.00001 0.00004 0.00003 1.93138 A80 1.90239 0.00001 0.00001 0.00002 0.00003 1.90241 D1 -0.89436 -0.00000 -0.00017 -0.00003 -0.00021 -0.89456 D2 -2.99079 -0.00001 -0.00015 -0.00014 -0.00029 -2.99108 D3 1.32576 -0.00000 -0.00012 -0.00013 -0.00025 1.32552 D4 1.29019 -0.00000 -0.00017 -0.00004 -0.00021 1.28998 D5 -0.80625 -0.00001 -0.00015 -0.00015 -0.00029 -0.80654 D6 -2.77287 -0.00000 -0.00012 -0.00013 -0.00025 -2.77312 D7 -2.97681 0.00000 -0.00015 0.00002 -0.00012 -2.97693 D8 1.20994 -0.00000 -0.00012 -0.00009 -0.00020 1.20973 D9 -0.75669 0.00000 -0.00009 -0.00007 -0.00016 -0.75685 D10 0.60373 0.00000 0.00007 0.00003 0.00011 0.60383 D11 -2.54658 0.00001 0.00001 0.00006 0.00006 -2.54651 D12 -1.58259 -0.00000 0.00008 -0.00002 0.00006 -1.58254 D13 1.55029 -0.00000 0.00002 0.00000 0.00002 1.55030 D14 2.64605 0.00000 0.00001 0.00003 0.00004 2.64609 D15 -0.50425 0.00000 -0.00005 0.00005 -0.00000 -0.50425 D16 -2.37372 0.00000 0.00022 0.00003 0.00025 -2.37347 D17 0.81330 0.00001 0.00022 0.00009 0.00031 0.81362 D18 -0.19540 -0.00000 0.00017 0.00005 0.00022 -0.19518 D19 2.99162 0.00001 0.00017 0.00011 0.00029 2.99190 D20 1.89595 -0.00001 0.00023 -0.00004 0.00019 1.89614 D21 -1.20021 0.00000 0.00023 0.00002 0.00025 -1.19996 D22 0.63031 0.00000 0.00017 0.00001 0.00018 0.63048 D23 -2.51077 0.00000 0.00028 -0.00010 0.00018 -2.51059 D24 2.69935 0.00001 0.00017 0.00010 0.00027 2.69962 D25 -0.44172 0.00000 0.00028 -0.00001 0.00027 -0.44145 D26 -1.52310 0.00001 0.00018 0.00012 0.00030 -1.52280 D27 1.61901 0.00001 0.00029 0.00001 0.00030 1.61931 D28 0.67893 -0.00001 -0.00037 0.00009 -0.00028 0.67866 D29 -2.50545 -0.00000 -0.00016 -0.00006 -0.00023 -2.50567 D30 2.86198 -0.00000 -0.00040 0.00004 -0.00036 2.86162 D31 -0.32240 0.00000 -0.00019 -0.00011 -0.00031 -0.32271 D32 -1.31342 -0.00000 -0.00039 0.00009 -0.00030 -1.31372 D33 1.78538 0.00000 -0.00018 -0.00006 -0.00025 1.78514 D34 3.06232 -0.00000 0.00001 -0.00007 -0.00006 3.06226 D35 -0.04495 0.00001 -0.00005 0.00001 -0.00004 -0.04498 D36 -0.07980 0.00000 -0.00011 0.00004 -0.00006 -0.07987 D37 3.09611 0.00001 -0.00016 0.00013 -0.00004 3.09607 D38 -0.44549 -0.00000 -0.00043 -0.00002 -0.00046 -0.44595 D39 2.67904 -0.00000 -0.00045 0.00001 -0.00043 2.67860 D40 2.69666 -0.00000 -0.00031 -0.00014 -0.00045 2.69620 D41 -0.46200 -0.00000 -0.00033 -0.00010 -0.00043 -0.46243 D42 -0.29588 -0.00000 -0.00008 0.00002 -0.00006 -0.29594 D43 2.90224 -0.00000 0.00007 -0.00004 0.00002 2.90226 D44 2.87916 0.00000 -0.00014 0.00010 -0.00004 2.87913 D45 -0.20591 0.00000 0.00001 0.00003 0.00005 -0.20586 D46 -0.02046 -0.00000 0.00005 -0.00003 0.00002 -0.02043 D47 3.13009 -0.00001 0.00011 -0.00005 0.00006 3.13015 D48 3.06334 -0.00000 -0.00011 0.00004 -0.00007 3.06327 D49 -0.06930 -0.00000 -0.00004 0.00002 -0.00003 -0.06933 D50 2.62175 0.00000 0.00100 -0.00001 0.00099 2.62274 D51 -0.51009 0.00000 0.00096 -0.00005 0.00092 -0.50917 D52 -0.52911 0.00001 0.00093 0.00001 0.00094 -0.52817 D53 2.62223 0.00000 0.00090 -0.00003 0.00087 2.62310 D54 3.13454 -0.00000 -0.00002 -0.00002 -0.00004 3.13450 D55 -0.04083 0.00000 -0.00004 -0.00001 -0.00005 -0.04088 D56 -0.01643 0.00000 0.00001 0.00002 0.00003 -0.01640 D57 3.09139 0.00000 -0.00001 0.00003 0.00002 3.09140 D58 -3.13487 0.00000 0.00003 0.00002 0.00006 -3.13481 D59 -0.03435 -0.00000 0.00003 0.00005 0.00008 -0.03427 D60 0.01621 -0.00000 0.00000 -0.00001 -0.00001 0.01620 D61 3.11672 -0.00000 -0.00000 0.00001 0.00001 3.11673 D62 0.00777 -0.00000 -0.00002 -0.00001 -0.00003 0.00774 D63 3.13369 -0.00000 0.00001 -0.00003 -0.00002 3.13366 D64 -3.10002 -0.00000 0.00000 -0.00002 -0.00002 -3.10004 D65 0.02589 -0.00000 0.00002 -0.00004 -0.00001 0.02588 D66 0.00161 0.00000 0.00001 0.00000 0.00002 0.00163 D67 3.13493 0.00000 0.00002 0.00001 0.00003 3.13496 D68 -3.12422 -0.00000 -0.00001 0.00002 0.00001 -3.12421 D69 0.00910 0.00000 -0.00001 0.00003 0.00002 0.00912 D70 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D71 -3.13842 0.00000 -0.00001 0.00001 -0.00000 -3.13842 D72 -3.13512 -0.00000 -0.00000 -0.00001 -0.00001 -3.13514 D73 0.01145 0.00000 -0.00002 -0.00000 -0.00002 0.01144 D74 -0.00737 -0.00000 -0.00001 0.00000 -0.00001 -0.00737 D75 -3.10817 0.00000 -0.00001 -0.00002 -0.00003 -3.10819 D76 3.12927 -0.00000 0.00000 -0.00001 -0.00000 3.12927 D77 0.02847 0.00000 0.00001 -0.00003 -0.00002 0.02845 D78 -3.13914 0.00000 -0.00004 0.00009 0.00004 -3.13909 D79 -0.03048 0.00000 -0.00008 0.00011 0.00003 -0.03045 D80 0.01899 0.00000 -0.00003 0.00005 0.00002 0.01901 D81 3.12765 0.00000 -0.00006 0.00007 0.00001 3.12765 D82 3.13721 -0.00000 0.00003 -0.00009 -0.00005 3.13716 D83 -0.03793 -0.00000 0.00005 -0.00011 -0.00006 -0.03799 D84 -0.02074 -0.00000 0.00002 -0.00005 -0.00003 -0.02077 D85 3.08730 -0.00000 0.00004 -0.00007 -0.00003 3.08727 D86 -0.00686 -0.00000 0.00002 -0.00001 0.00000 -0.00686 D87 3.13165 0.00000 0.00000 0.00001 0.00002 3.13167 D88 -3.11580 -0.00000 0.00005 -0.00004 0.00001 -3.11578 D89 0.02272 -0.00000 0.00004 -0.00001 0.00003 0.02275 D90 -0.00424 -0.00000 0.00001 -0.00002 -0.00001 -0.00425 D91 -3.13584 -0.00000 -0.00001 0.00001 -0.00000 -3.13584 D92 3.14045 -0.00000 0.00002 -0.00005 -0.00003 3.14042 D93 0.00885 -0.00000 0.00000 -0.00002 -0.00002 0.00883 D94 0.00252 0.00000 -0.00002 0.00002 0.00000 0.00252 D95 -3.12247 -0.00000 -0.00002 0.00001 -0.00001 -3.12248 D96 3.13412 -0.00000 0.00000 -0.00001 -0.00001 3.13411 D97 0.00913 -0.00000 0.00000 -0.00002 -0.00002 0.00911 D98 0.01033 0.00000 0.00000 0.00002 0.00002 0.01035 D99 -3.09775 0.00000 -0.00002 0.00004 0.00003 -3.09773 D100 3.13542 0.00000 0.00000 0.00003 0.00003 3.13545 D101 0.02733 0.00000 -0.00002 0.00005 0.00004 0.02737 D102 -3.10923 -0.00000 -0.00024 0.00017 -0.00007 -3.10930 D103 -0.01043 0.00000 -0.00004 0.00001 -0.00002 -0.01045 D104 1.04598 -0.00000 -0.00004 -0.00003 -0.00007 1.04591 D105 3.13617 -0.00000 -0.00005 -0.00001 -0.00006 3.13611 D106 -1.05967 -0.00000 -0.00007 0.00000 -0.00006 -1.05973 D107 3.10993 -0.00001 0.00001 -0.00009 -0.00008 3.10985 D108 0.01239 0.00000 0.00000 -0.00002 -0.00002 0.01237 D109 3.13673 0.00000 0.00001 0.00001 0.00002 3.13676 D110 -1.05783 0.00000 -0.00000 0.00003 0.00003 -1.05780 D111 1.04862 0.00000 0.00003 -0.00001 0.00002 1.04864 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002875 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-4.362984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058587 0.093789 -0.214463 2 6 0 -0.008187 0.229501 1.326167 3 6 0 1.376328 0.121640 1.952712 4 6 0 2.398299 0.669497 1.248603 5 1 0 3.399833 0.694610 1.668824 6 6 0 2.203103 1.274737 -0.054348 7 6 0 1.093604 1.047375 -0.800381 8 6 0 0.874350 1.666775 -2.121301 9 6 0 1.410209 2.935768 -2.416701 10 6 0 1.217723 3.527631 -3.662002 11 6 0 0.475293 2.871448 -4.646277 12 6 0 -0.072412 1.618450 -4.367396 13 6 0 0.119959 1.025235 -3.121253 14 1 0 -0.288701 0.037608 -2.938304 15 1 0 -0.649863 1.095334 -5.125165 16 1 0 0.319282 3.335267 -5.616484 17 1 0 1.636615 4.511044 -3.859456 18 1 0 1.956736 3.474957 -1.648476 19 1 0 3.008064 1.886808 -0.451420 20 6 0 1.560288 -0.548922 3.254606 21 6 0 0.517656 -0.636367 4.196759 22 6 0 0.704898 -1.269762 5.424093 23 6 0 1.936875 -1.841857 5.743539 24 6 0 2.979779 -1.777009 4.816458 25 6 0 2.792365 -1.146277 3.589838 26 1 0 3.601643 -1.141834 2.865923 27 1 0 3.939931 -2.233365 5.043114 28 1 0 2.080619 -2.340175 6.698348 29 1 0 -0.116685 -1.312982 6.134516 30 1 0 -0.442214 -0.178698 3.983137 31 1 0 -0.646563 -0.579963 1.694835 32 6 0 -0.773869 1.523291 1.660103 33 8 0 -1.744395 1.904665 1.041667 34 8 0 -0.285794 2.158169 2.740851 35 6 0 -0.989042 3.353155 3.125085 36 1 0 -2.032603 3.126229 3.358178 37 1 0 -0.467939 3.725137 4.007295 38 1 0 -0.956678 4.088858 2.317583 39 6 0 0.318612 -1.355743 -0.646869 40 8 0 1.095978 -1.709078 -1.504672 41 8 0 -0.485206 -2.213425 0.022812 42 6 0 -0.348270 -3.597793 -0.340053 43 1 0 -1.055362 -4.136316 0.291402 44 1 0 -0.587376 -3.741650 -1.397015 45 1 0 0.672631 -3.941928 -0.156145 46 1 0 -0.939743 0.352596 -0.586182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548037 0.000000 3 C 2.536506 1.523507 0.000000 4 C 2.818910 2.447608 1.356592 0.000000 5 H 3.882226 3.456637 2.122136 1.086410 0.000000 6 C 2.453411 2.808584 2.457942 1.449861 2.176702 7 C 1.524430 2.530824 2.918294 2.458324 3.397074 8 C 2.603034 3.837925 4.386002 3.830567 4.657061 9 C 3.841039 4.831645 5.197330 4.421172 5.066844 10 C 5.002038 6.104289 6.568937 5.803165 6.419136 11 C 5.246905 6.548567 7.205551 6.579982 7.291918 12 C 4.425902 5.860885 6.654552 6.208412 7.024665 13 C 3.052996 4.519863 5.304721 4.940954 5.814785 14 H 2.746465 4.277993 5.167341 5.014921 5.938229 15 H 5.061619 6.540727 7.426296 7.077962 7.919527 16 H 6.305313 7.612715 8.290807 7.652324 8.338980 17 H 5.940395 6.922982 7.288067 6.436607 6.945213 18 H 4.134206 4.821038 4.954812 4.056926 4.562602 19 H 3.459838 3.873532 3.399740 2.178012 2.463788 20 C 3.834400 2.604790 1.475948 2.492158 2.728553 21 C 4.494747 3.044098 2.519452 3.732790 4.058189 22 C 5.836977 4.421456 3.799645 4.905410 5.022298 23 C 6.540068 5.252329 4.305799 5.169552 5.017690 24 C 6.110926 5.013596 3.791697 4.364985 4.024046 25 C 4.846030 3.854874 2.508576 2.988930 2.729135 26 H 4.854770 4.157196 2.717048 2.710107 2.201431 27 H 6.937045 5.955589 4.654965 5.020115 4.500064 28 H 7.602615 6.310837 5.392367 6.233680 6.020494 29 H 6.505326 5.050866 4.666339 5.841876 6.028162 30 H 4.236142 2.722957 2.742248 4.033066 4.569468 31 H 2.143967 1.094838 2.156579 3.321363 4.242467 32 C 2.500091 1.540024 2.583329 3.310731 4.255181 33 O 2.847433 2.429307 3.707842 4.327860 5.321714 34 O 3.621346 2.407936 2.744315 3.412815 4.107930 35 C 4.782632 3.735692 4.172783 4.711399 5.333926 36 H 5.131523 4.076563 4.756438 5.488054 6.186926 37 H 5.593493 4.429367 4.539584 5.016238 5.441709 38 H 4.837623 4.095995 4.616802 4.908219 5.560665 39 C 1.534839 2.551993 3.171631 3.466916 4.365811 40 O 2.447683 3.604292 3.922197 3.864477 4.599624 41 O 2.382277 2.809656 3.555608 4.257746 5.124407 42 C 3.716057 4.188093 4.697360 5.317634 6.042233 43 H 4.403473 4.607350 5.177186 5.994985 6.714455 44 H 4.065254 4.849868 5.477391 5.947417 6.706535 45 H 4.082581 4.479016 4.631960 5.120204 5.680285 46 H 1.096275 2.130734 3.444344 3.822223 4.902443 6 7 8 9 10 6 C 0.000000 7 C 1.356189 0.000000 8 C 2.488288 1.475317 0.000000 9 C 2.994732 2.505745 1.408811 0.000000 10 C 4.365967 3.788924 2.440173 1.392166 0.000000 11 C 5.159519 4.301217 2.825949 2.418516 1.396631 12 C 4.888609 3.795961 2.437958 2.781853 2.409772 13 C 3.715865 2.516927 1.407332 2.410659 2.785584 14 H 4.007091 2.738815 2.162028 3.399662 3.869536 15 H 5.821064 4.663232 3.416573 3.868705 3.397763 16 H 6.223498 5.387845 3.912578 3.404165 2.159677 17 H 5.027270 4.652935 3.419370 2.148091 1.086996 18 H 2.728170 2.712455 2.159778 1.086087 2.145507 19 H 1.086397 2.119334 2.718392 2.741493 4.025600 20 C 3.832508 4.382793 5.854930 6.658026 8.035862 21 C 4.956305 5.304537 6.734210 7.569323 8.921272 22 C 6.223537 6.653142 8.098453 8.925357 10.287618 23 C 6.587832 7.202893 8.677279 9.470618 10.854160 24 C 5.800097 6.563816 8.026518 8.774532 10.155211 25 C 4.414592 5.193450 6.648996 7.392696 8.770067 26 H 4.040261 4.952240 6.340254 7.023912 8.372621 27 H 6.427089 7.280884 8.714226 9.421692 10.787888 28 H 7.660384 8.287378 9.762015 10.553158 11.937863 29 H 7.097869 7.424883 8.832872 9.669881 11.008358 30 H 5.040978 5.171463 6.511780 7.354543 8.656813 31 H 3.823630 3.450001 4.682296 5.787521 7.003112 32 C 3.444341 3.125369 4.127497 4.835868 6.025663 33 O 4.144973 3.490318 4.113245 4.793226 5.790739 34 O 3.845543 3.959410 5.022741 5.484654 6.718074 35 C 4.961694 5.006327 5.817273 6.053264 7.138963 36 H 5.745831 5.602536 6.372211 6.725954 7.746526 37 H 5.443884 5.720365 6.602900 6.739308 7.854845 38 H 4.850727 4.814143 5.377996 5.417122 6.387365 39 C 3.289652 2.529655 3.408579 4.768748 5.809196 40 O 3.497473 2.845008 3.438857 4.743958 5.664981 41 O 4.404569 3.715253 4.636978 6.004832 7.031183 42 C 5.507511 4.885539 5.690635 7.077580 8.016192 43 H 6.325870 5.716704 6.574253 7.964122 8.918094 44 H 5.895224 5.110424 5.649097 7.044006 7.825023 45 H 5.437491 5.048308 5.946435 7.277146 8.269369 46 H 3.318234 2.159421 2.715620 3.942824 4.918961 11 12 13 14 15 11 C 0.000000 12 C 1.395622 0.000000 13 C 2.420839 1.393479 0.000000 14 H 3.395808 2.141996 1.084381 0.000000 15 H 2.156360 1.086882 2.147837 2.455929 0.000000 16 H 1.086632 2.158959 3.406194 4.291486 2.489566 17 H 2.157784 3.397923 3.872474 4.956510 4.300823 18 H 3.397898 3.867375 3.397640 4.303604 4.954224 19 H 4.998127 4.989611 4.026347 4.524687 5.987550 20 C 8.677563 8.090620 6.723399 6.489600 8.820936 21 C 9.513457 8.875649 7.514811 7.212044 9.553019 22 C 10.891038 10.238127 8.867475 8.522097 10.895683 23 C 11.502163 10.873913 9.492415 9.157509 11.551928 24 C 10.836234 10.256130 8.890354 8.608840 10.966336 25 C 9.452224 8.897653 7.542941 7.315133 9.634575 26 H 9.072687 8.569642 7.257038 7.086248 9.324040 27 H 11.486825 10.931289 9.584756 9.313521 11.642180 28 H 12.587240 11.948094 10.563841 10.204537 12.611650 29 H 11.579526 10.903459 9.549478 9.174407 11.526695 30 H 9.198478 8.549731 7.227576 6.926521 9.199318 31 H 7.306196 6.474049 5.134094 4.687796 7.022751 32 C 6.568742 6.068925 4.889617 4.856746 6.799882 33 O 6.181779 5.668810 4.645332 4.630887 6.315286 34 O 7.460408 7.131901 5.984350 6.062144 7.945841 35 C 7.922777 7.745107 6.757650 6.946079 8.560340 36 H 8.392006 8.111735 7.143579 7.226787 8.831966 37 H 8.746588 8.644653 7.645345 7.865834 9.505304 38 H 7.213042 7.181489 6.334498 6.669570 8.028065 39 C 5.821422 4.779231 3.439636 2.749714 5.196235 40 O 5.588932 4.542331 3.323014 2.650198 4.901088 41 O 6.969855 5.841882 4.554150 3.724777 6.121819 42 C 7.814915 6.595816 5.415413 4.468847 6.709225 43 H 8.708177 7.469132 6.298350 5.332955 7.541472 44 H 7.444464 6.149718 5.118253 4.092379 6.107325 45 H 8.162250 7.014808 5.811199 4.949876 7.198206 46 H 4.983103 4.080715 2.828781 2.460803 4.608477 16 17 18 19 20 16 H 0.000000 17 H 2.490977 0.000000 18 H 4.294864 2.462598 0.000000 19 H 6.000456 4.514665 2.249544 0.000000 20 C 9.763363 8.730347 6.355232 4.665132 0.000000 21 C 10.588342 9.625514 7.289767 5.845862 1.407971 22 C 11.968682 10.975887 8.608176 7.056214 2.440897 23 C 12.588461 11.518117 9.105537 7.309440 2.829892 24 C 11.918888 10.798851 8.391968 6.416766 2.441830 25 C 10.533601 9.425127 7.035198 5.057459 1.409690 26 H 10.137533 9.002616 6.663353 4.530979 2.160960 27 H 12.559690 11.403862 9.016395 6.930664 3.420353 28 H 13.673626 12.593791 10.173523 8.357434 3.916464 29 H 12.644458 11.699266 9.370080 7.960984 3.419052 30 H 10.250881 9.371311 7.128760 5.986320 2.162831 31 H 8.349686 7.872826 5.864918 4.903841 2.702599 32 C 7.578058 6.723290 4.712950 4.346687 3.504966 33 O 7.115923 6.499650 4.837464 4.981515 4.673127 34 O 8.461485 7.266067 5.101869 4.594968 3.316670 35 C 8.838951 7.551065 5.610644 5.560432 4.662838 36 H 9.280066 8.214324 6.411164 6.438752 5.140655 37 H 9.663791 8.181233 6.158684 5.944930 4.790389 38 H 8.071270 6.712617 4.959283 5.313716 5.359303 39 C 6.833934 6.817407 5.198300 4.217284 4.173035 40 O 6.554058 6.672872 5.256977 4.206639 4.920597 41 O 7.952159 8.049385 6.412017 5.407378 4.171224 42 C 8.738059 9.059757 7.553066 6.431036 5.085251 43 H 9.623789 9.962590 8.412332 7.303509 5.337752 44 H 8.289071 8.894758 7.656053 6.745434 6.036850 45 H 9.104820 9.278821 7.673732 6.286144 4.892203 46 H 5.982091 5.885969 4.389442 4.237588 4.670604 21 22 23 24 25 21 C 0.000000 22 C 1.393771 0.000000 23 C 2.420727 1.395387 0.000000 24 C 2.783368 2.408652 1.396902 0.000000 25 C 2.408871 2.781593 2.419530 1.391957 0.000000 26 H 3.396704 3.866747 3.397376 2.143536 1.085820 27 H 3.870231 3.396927 2.157802 1.086981 2.147250 28 H 3.406429 2.159194 1.086574 2.160359 3.405115 29 H 2.148278 1.086999 2.156311 3.397159 3.868559 30 H 1.084641 2.140711 3.394875 3.867694 3.399028 31 H 2.760111 4.026120 4.965736 4.932323 3.967111 32 C 3.573063 4.914826 5.945318 5.911381 4.854739 33 O 4.639863 5.939839 7.049523 7.079660 6.031883 34 O 3.251866 4.464523 5.473262 5.518853 4.595128 35 C 4.397148 5.433805 6.511946 6.703048 5.895754 36 H 4.622140 5.575541 6.791803 7.161864 6.448898 37 H 4.475490 5.322770 6.307860 6.543326 5.876608 38 H 5.294593 6.412959 7.435268 7.493228 6.563581 39 C 4.900801 6.083847 6.610023 6.091569 4.910500 40 O 5.830221 6.953685 7.298034 6.596211 5.398935 41 O 4.573257 5.610765 6.223444 5.930904 4.960337 42 C 5.486577 6.305098 6.731663 6.401622 5.596209 43 H 5.475020 6.136788 6.629014 6.505754 5.884302 44 H 6.492626 7.369377 7.808238 7.429109 6.559521 45 H 5.467954 6.187129 6.388653 5.893775 5.132380 46 H 5.096919 6.438967 7.290811 7.006168 5.797792 26 27 28 29 30 26 H 0.000000 27 H 2.458870 0.000000 28 H 4.293834 2.491635 0.000000 29 H 4.953681 4.300511 2.490216 0.000000 30 H 4.304484 4.954635 4.290576 2.453773 0.000000 31 H 4.442342 5.914444 5.964144 4.530879 2.332188 32 C 5.263268 6.912101 6.961205 5.338231 2.898835 33 O 6.417881 8.089897 8.040363 6.240177 3.832535 34 O 5.100768 6.514809 6.441800 4.857412 2.651167 35 C 6.430122 7.693037 7.389522 5.620545 3.675495 36 H 7.085436 8.199722 7.612944 5.575428 3.720545 37 H 6.446056 7.483715 7.108089 5.480064 3.903995 38 H 6.959821 8.448420 8.351571 6.667417 4.609857 39 C 4.812874 6.801476 7.617479 6.795476 4.837483 40 O 5.069736 7.157964 8.285972 7.744975 5.901199 41 O 5.092536 6.692210 7.152783 6.188662 4.452655 42 C 5.649056 7.016325 7.551171 6.869792 5.512622 43 H 6.105963 7.152129 7.355913 6.557005 5.446797 44 H 6.517636 8.015404 8.638127 7.927418 6.454590 45 H 5.054952 6.373910 7.178587 6.863439 5.704247 46 H 5.896994 7.885898 8.332945 6.972759 4.626930 31 32 33 34 35 31 H 0.000000 32 C 2.107389 0.000000 33 O 2.793785 1.212366 0.000000 34 O 2.953247 1.345103 2.253666 0.000000 35 C 4.199086 2.353906 2.647511 1.438813 0.000000 36 H 4.292281 2.652788 2.634674 2.090353 1.093091 37 H 4.890119 3.232805 3.706537 2.022980 1.090052 38 H 4.720367 2.654775 2.649370 2.087295 1.092870 39 C 2.648957 3.847658 4.211580 4.918285 6.173436 40 O 3.814210 4.894930 5.254589 5.906722 7.169949 41 O 2.343053 4.089877 4.425187 5.151537 6.392555 42 C 3.651992 5.514278 5.842547 6.528933 7.793166 43 H 3.845047 5.829557 6.126264 6.797983 8.007892 44 H 4.422591 6.091006 6.258333 7.212542 8.423003 45 H 4.058227 5.937991 6.438899 6.820729 8.169814 46 H 2.481664 2.538471 2.388780 3.841470 4.772765 36 37 38 39 40 36 H 0.000000 37 H 1.796724 0.000000 38 H 1.779636 1.796187 0.000000 39 C 6.454199 6.935074 6.329140 0.000000 40 O 7.537608 7.896729 7.241484 1.210360 0.000000 41 O 6.483133 7.151428 6.723617 1.352854 2.255596 42 C 7.856613 8.516987 8.155844 2.359164 2.647533 43 H 7.943845 8.715238 8.471637 3.240331 3.707510 44 H 8.477518 9.218121 8.674761 2.660092 2.641329 45 H 8.344316 8.798808 8.559644 2.656030 2.642606 46 H 4.944225 5.718100 4.731996 2.122631 3.039455 41 42 43 44 45 41 O 0.000000 42 C 1.437671 0.000000 43 H 2.023544 1.090286 0.000000 44 H 2.088497 1.093177 1.795975 0.000000 45 H 2.088142 1.092927 1.795563 1.779744 0.000000 46 H 2.676180 4.001999 4.575353 4.188612 4.607344 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.755866 0.492942 0.588708 2 6 0 -0.614140 -0.218495 0.704288 3 6 0 -1.372094 -0.179795 -0.616727 4 6 0 -0.622787 -0.289411 -1.742278 5 1 0 -1.102902 -0.343725 -2.715327 6 6 0 0.823666 -0.380640 -1.702904 7 6 0 1.542436 -0.031941 -0.606990 8 6 0 3.013096 -0.132464 -0.546884 9 6 0 3.695737 -1.119074 -1.285364 10 6 0 5.083672 -1.219320 -1.243952 11 6 0 5.829836 -0.341067 -0.454974 12 6 0 5.169506 0.635561 0.291968 13 6 0 3.780310 0.736719 0.250917 14 1 0 3.291651 1.523260 0.815228 15 1 0 5.738004 1.327435 0.907949 16 1 0 6.912759 -0.422414 -0.417161 17 1 0 5.583196 -1.995255 -1.818375 18 1 0 3.126518 -1.833536 -1.872830 19 1 0 1.333890 -0.691899 -2.610123 20 6 0 -2.840267 -0.029609 -0.634968 21 6 0 -3.639945 -0.434723 0.450748 22 6 0 -5.025870 -0.290258 0.420106 23 6 0 -5.653584 0.270730 -0.692716 24 6 0 -4.876128 0.690968 -1.774519 25 6 0 -3.491818 0.548658 -1.743262 26 1 0 -2.901078 0.918577 -2.575843 27 1 0 -5.348518 1.146184 -2.641209 28 1 0 -6.733607 0.387985 -0.713799 29 1 0 -5.617032 -0.621061 1.270203 30 1 0 -3.179170 -0.896002 1.317555 31 1 0 -1.186741 0.305716 1.476299 32 6 0 -0.374736 -1.628544 1.275360 33 8 0 0.434022 -1.869137 2.145909 34 8 0 -1.192512 -2.555582 0.745128 35 6 0 -1.041957 -3.885905 1.272155 36 1 0 -1.236023 -3.896865 2.347826 37 1 0 -1.775134 -4.492843 0.740844 38 1 0 -0.029349 -4.254186 1.089508 39 6 0 0.601439 2.019091 0.536230 40 8 0 1.188826 2.763758 -0.215713 41 8 0 -0.250839 2.453671 1.492774 42 6 0 -0.433551 3.878330 1.554896 43 1 0 -1.143722 4.046425 2.364911 44 1 0 0.516368 4.377029 1.764635 45 1 0 -0.831521 4.254226 0.608951 46 1 0 1.294314 0.268755 1.516949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394401 0.1346850 0.1179138 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.8677215026 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000015 -0.000030 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) = -1151.27739634 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012591 0.000001922 0.000007145 2 6 0.000010397 -0.000024501 -0.000010523 3 6 -0.000005503 -0.000000923 0.000006962 4 6 0.000003603 -0.000002385 0.000012618 5 1 0.000000129 0.000000466 -0.000001991 6 6 -0.000006066 0.000001394 -0.000010186 7 6 0.000005807 0.000008764 -0.000011738 8 6 -0.000002177 -0.000001295 0.000004363 9 6 -0.000002606 0.000000602 -0.000003698 10 6 0.000000811 -0.000001635 0.000003683 11 6 -0.000000382 -0.000001262 0.000000911 12 6 0.000001253 0.000002266 0.000001400 13 6 0.000002540 0.000003644 0.000003511 14 1 0.000001012 -0.000000463 -0.000000675 15 1 0.000000795 0.000000972 -0.000000278 16 1 -0.000000002 0.000000321 0.000000622 17 1 -0.000000857 0.000000422 0.000000674 18 1 0.000001279 -0.000000373 -0.000000488 19 1 0.000001255 0.000000734 0.000003641 20 6 0.000001029 0.000000843 -0.000003805 21 6 0.000004993 0.000004634 -0.000006155 22 6 0.000003829 -0.000002047 0.000003249 23 6 -0.000005322 0.000002035 -0.000001539 24 6 0.000000617 0.000000722 -0.000004812 25 6 -0.000002822 -0.000001735 0.000004273 26 1 -0.000001245 -0.000000419 -0.000001122 27 1 -0.000000806 0.000000070 0.000000905 28 1 0.000000527 -0.000000481 -0.000000520 29 1 0.000000134 -0.000001030 -0.000000673 30 1 -0.000002105 -0.000002803 -0.000000472 31 1 0.000000355 0.000004209 0.000000161 32 6 0.000032658 0.000023003 0.000056546 33 8 -0.000024874 0.000007285 -0.000019637 34 8 -0.000004286 -0.000029116 -0.000030522 35 6 -0.000012649 0.000023700 0.000008448 36 1 0.000002253 -0.000002880 -0.000001800 37 1 0.000001015 -0.000003917 -0.000001495 38 1 0.000000590 -0.000003612 0.000000220 39 6 -0.000006858 -0.000013782 0.000008820 40 8 0.000002505 0.000000283 -0.000004579 41 8 0.000004934 0.000026880 -0.000000756 42 6 0.000003592 -0.000030308 -0.000008879 43 1 0.000000342 0.000003972 -0.000000491 44 1 0.000000445 0.000003212 0.000001155 45 1 -0.000001121 0.000003469 -0.000000194 46 1 0.000003573 -0.000000857 -0.000002278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056546 RMS 0.000009600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032222 RMS 0.000004272 Search for a local minimum. Step number 29 out of a maximum of 249 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 21 22 23 24 25 26 27 28 29 DE= -3.46D-08 DEPred=-4.36D-08 R= 7.94D-01 Trust test= 7.94D-01 RLast= 2.50D-03 DXMaxT set to 8.12D-01 ITU= 0 0 0 0 1 1 -1 1 1 1 -1 1 -1 1 1 0 1 1 1 1 ITU= 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00124 0.00169 0.00440 0.00685 0.01094 Eigenvalues --- 0.01522 0.01525 0.01601 0.01957 0.02031 Eigenvalues --- 0.02196 0.02263 0.02578 0.02658 0.02699 Eigenvalues --- 0.02723 0.02755 0.02764 0.02776 0.02785 Eigenvalues --- 0.02802 0.02810 0.02830 0.02831 0.02841 Eigenvalues --- 0.02869 0.02870 0.02873 0.02876 0.02888 Eigenvalues --- 0.02889 0.02901 0.02903 0.04268 0.04640 Eigenvalues --- 0.05305 0.05413 0.05735 0.06356 0.06435 Eigenvalues --- 0.06825 0.10315 0.10399 0.10757 0.10763 Eigenvalues --- 0.13119 0.14662 0.15535 0.15740 0.15829 Eigenvalues --- 0.15938 0.15985 0.15991 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16013 0.16036 Eigenvalues --- 0.16037 0.16050 0.16112 0.16501 0.16686 Eigenvalues --- 0.17776 0.21340 0.21913 0.21993 0.22024 Eigenvalues --- 0.22072 0.22352 0.22877 0.23082 0.23537 Eigenvalues --- 0.24509 0.24772 0.25046 0.25156 0.25774 Eigenvalues --- 0.26529 0.26723 0.27588 0.28885 0.29123 Eigenvalues --- 0.31212 0.31816 0.31939 0.31945 0.31964 Eigenvalues --- 0.32047 0.32090 0.32208 0.32469 0.32844 Eigenvalues --- 0.33187 0.33192 0.33198 0.33237 0.33257 Eigenvalues --- 0.33275 0.33580 0.33677 0.33686 0.33959 Eigenvalues --- 0.34425 0.34799 0.35369 0.36990 0.39008 Eigenvalues --- 0.43342 0.45048 0.47313 0.49969 0.50142 Eigenvalues --- 0.50231 0.50389 0.51632 0.51922 0.52888 Eigenvalues --- 0.53436 0.54702 0.55218 0.55306 0.55688 Eigenvalues --- 0.56361 0.56533 0.57167 0.57305 0.57519 Eigenvalues --- 0.98320 0.99125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.15791925D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82156 0.36742 -0.30793 0.04041 0.08139 RFO-DIIS coefs: -0.00284 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022743 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92537 0.00000 0.00003 -0.00006 -0.00003 2.92534 R2 2.88076 0.00001 0.00003 0.00002 0.00005 2.88081 R3 2.90043 0.00001 -0.00001 0.00003 0.00002 2.90044 R4 2.07166 -0.00000 -0.00001 0.00000 -0.00001 2.07165 R5 2.87901 -0.00000 -0.00001 -0.00001 -0.00002 2.87899 R6 2.06894 -0.00000 -0.00000 -0.00001 -0.00001 2.06893 R7 2.91022 0.00002 0.00002 0.00005 0.00007 2.91029 R8 2.56359 -0.00000 -0.00001 0.00001 -0.00000 2.56358 R9 2.78914 -0.00001 0.00001 -0.00003 -0.00001 2.78912 R10 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05301 R11 2.73984 0.00001 0.00003 0.00000 0.00003 2.73987 R12 2.56283 -0.00000 -0.00001 -0.00000 -0.00001 2.56282 R13 2.05299 -0.00000 -0.00000 0.00000 0.00000 2.05299 R14 2.78794 -0.00001 0.00002 -0.00003 -0.00001 2.78794 R15 2.66227 -0.00000 -0.00001 0.00001 -0.00000 2.66226 R16 2.65947 -0.00001 -0.00002 0.00001 -0.00001 2.65946 R17 2.63081 -0.00000 -0.00001 -0.00000 -0.00001 2.63080 R18 2.05241 -0.00000 0.00000 0.00000 0.00000 2.05241 R19 2.63925 -0.00000 -0.00000 0.00000 -0.00000 2.63925 R20 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R21 2.63734 -0.00000 -0.00000 -0.00000 -0.00001 2.63734 R22 2.05344 -0.00000 -0.00000 0.00000 -0.00000 2.05344 R23 2.63329 -0.00000 -0.00000 -0.00000 -0.00000 2.63329 R24 2.05391 -0.00000 -0.00000 0.00000 0.00000 2.05391 R25 2.04918 0.00000 -0.00000 0.00000 -0.00000 2.04918 R26 2.66068 -0.00001 -0.00002 0.00000 -0.00002 2.66066 R27 2.66393 -0.00000 -0.00003 0.00002 -0.00001 2.66392 R28 2.63385 0.00000 0.00000 0.00000 0.00001 2.63385 R29 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R30 2.63690 -0.00001 -0.00000 -0.00001 -0.00001 2.63689 R31 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05413 R32 2.63976 -0.00000 0.00000 0.00000 0.00000 2.63976 R33 2.05333 -0.00000 -0.00000 0.00000 0.00000 2.05333 R34 2.63042 -0.00000 -0.00000 -0.00000 -0.00001 2.63041 R35 2.05410 -0.00000 -0.00000 0.00000 -0.00000 2.05409 R36 2.05190 -0.00000 0.00000 -0.00000 -0.00000 2.05190 R37 2.29104 0.00003 0.00001 0.00003 0.00004 2.29108 R38 2.54188 -0.00003 -0.00004 -0.00005 -0.00009 2.54179 R39 2.71896 0.00002 0.00002 0.00003 0.00005 2.71901 R40 2.06564 -0.00000 -0.00001 -0.00000 -0.00001 2.06564 R41 2.05990 -0.00000 -0.00001 -0.00000 -0.00001 2.05989 R42 2.06523 -0.00000 -0.00001 -0.00000 -0.00001 2.06522 R43 2.28725 0.00000 0.00000 0.00001 0.00001 2.28726 R44 2.55652 -0.00001 -0.00001 -0.00003 -0.00004 2.55648 R45 2.71680 0.00002 0.00002 0.00005 0.00007 2.71687 R46 2.06034 -0.00000 -0.00001 -0.00000 -0.00001 2.06033 R47 2.06581 -0.00000 -0.00001 -0.00000 -0.00001 2.06580 R48 2.06533 -0.00000 -0.00001 -0.00000 -0.00001 2.06532 A1 1.93581 -0.00000 -0.00003 0.00000 -0.00003 1.93578 A2 1.95032 0.00000 -0.00000 0.00004 0.00004 1.95036 A3 1.85196 0.00000 0.00006 -0.00002 0.00004 1.85200 A4 1.94707 -0.00000 0.00001 -0.00002 -0.00001 1.94706 A5 1.91803 -0.00000 -0.00002 -0.00001 -0.00003 1.91799 A6 1.85637 -0.00000 -0.00001 0.00000 -0.00000 1.85637 A7 1.94322 0.00000 -0.00002 0.00002 0.00000 1.94323 A8 1.87073 -0.00000 0.00004 -0.00001 0.00004 1.87077 A9 1.88693 0.00000 0.00003 -0.00003 -0.00000 1.88693 A10 1.91671 0.00000 0.00001 0.00001 0.00003 1.91674 A11 2.00659 -0.00001 -0.00004 -0.00001 -0.00005 2.00654 A12 1.83197 0.00000 -0.00003 0.00002 -0.00001 1.83196 A13 2.02925 0.00000 0.00001 -0.00002 -0.00000 2.02925 A14 2.10387 -0.00000 0.00001 0.00000 0.00001 2.10388 A15 2.15006 -0.00000 -0.00002 0.00002 -0.00001 2.15005 A16 2.09793 0.00000 0.00002 0.00000 0.00003 2.09796 A17 2.13365 -0.00000 -0.00002 0.00000 -0.00002 2.13363 A18 2.05112 -0.00000 -0.00000 -0.00001 -0.00001 2.05111 A19 2.13473 0.00000 -0.00001 0.00001 0.00000 2.13473 A20 2.05318 -0.00000 -0.00002 -0.00001 -0.00003 2.05315 A21 2.09389 0.00000 0.00003 0.00000 0.00003 2.09392 A22 2.03632 -0.00000 0.00001 -0.00002 -0.00002 2.03630 A23 2.10117 -0.00000 0.00001 -0.00001 -0.00000 2.10116 A24 2.14566 0.00000 -0.00001 0.00003 0.00002 2.14568 A25 2.10526 0.00000 -0.00002 0.00002 -0.00000 2.10526 A26 2.12286 -0.00000 0.00001 -0.00001 -0.00000 2.12286 A27 2.05502 0.00000 0.00001 -0.00001 0.00001 2.05502 A28 2.11521 0.00000 0.00000 -0.00000 -0.00000 2.11521 A29 2.08319 0.00000 -0.00000 -0.00000 -0.00000 2.08319 A30 2.08430 -0.00000 -0.00000 0.00000 0.00000 2.08430 A31 2.09920 -0.00000 -0.00001 0.00000 -0.00000 2.09920 A32 2.08729 0.00000 0.00001 -0.00000 0.00001 2.08729 A33 2.09659 -0.00000 -0.00000 -0.00000 -0.00000 2.09658 A34 2.08244 -0.00000 0.00000 0.00000 0.00000 2.08244 A35 2.10020 0.00000 -0.00000 0.00000 0.00000 2.10020 A36 2.10052 -0.00000 0.00000 -0.00001 -0.00000 2.10051 A37 2.10218 0.00000 0.00001 -0.00001 0.00000 2.10218 A38 2.09590 -0.00000 -0.00001 -0.00000 -0.00001 2.09589 A39 2.08510 0.00000 0.00000 0.00001 0.00001 2.08511 A40 2.11221 0.00000 -0.00001 0.00001 -0.00000 2.11220 A41 2.09130 0.00000 0.00001 -0.00001 -0.00000 2.09130 A42 2.07896 -0.00000 0.00001 -0.00000 0.00001 2.07896 A43 2.12488 -0.00000 0.00000 -0.00002 -0.00002 2.12486 A44 2.10740 0.00000 -0.00002 0.00003 0.00001 2.10741 A45 2.05079 0.00000 0.00002 -0.00001 0.00001 2.05079 A46 2.11530 -0.00000 -0.00001 0.00001 -0.00000 2.11529 A47 2.09132 0.00000 0.00001 0.00000 0.00002 2.09134 A48 2.07610 -0.00000 -0.00000 -0.00001 -0.00001 2.07609 A49 2.10194 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A50 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A51 2.09600 0.00000 -0.00000 0.00000 0.00000 2.09600 A52 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A53 2.10133 0.00000 0.00000 0.00000 0.00000 2.10134 A54 2.10100 -0.00000 -0.00000 -0.00000 -0.00001 2.10100 A55 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10058 A56 2.09624 -0.00000 -0.00000 -0.00001 -0.00001 2.09623 A57 2.08624 0.00000 0.00001 0.00000 0.00001 2.08625 A58 2.11677 0.00000 -0.00000 0.00000 0.00000 2.11677 A59 2.08418 -0.00000 -0.00001 -0.00000 -0.00001 2.08417 A60 2.08175 0.00000 0.00001 -0.00000 0.00001 2.08176 A61 2.15517 -0.00001 -0.00000 -0.00005 -0.00005 2.15511 A62 1.97180 0.00000 -0.00000 0.00004 0.00003 1.97183 A63 2.15538 0.00000 0.00001 0.00001 0.00002 2.15540 A64 2.01443 0.00000 0.00001 -0.00000 0.00001 2.01443 A65 1.92959 -0.00000 -0.00001 -0.00002 -0.00003 1.92957 A66 1.83993 -0.00000 -0.00002 -0.00002 -0.00003 1.83990 A67 1.92550 -0.00000 -0.00001 -0.00002 -0.00003 1.92547 A68 1.93334 0.00000 0.00001 0.00002 0.00003 1.93337 A69 1.90243 0.00000 0.00001 0.00001 0.00002 1.90245 A70 1.93277 0.00000 0.00001 0.00002 0.00003 1.93280 A71 2.19466 -0.00000 -0.00001 -0.00002 -0.00003 2.19463 A72 1.93759 0.00000 -0.00002 0.00005 0.00003 1.93762 A73 2.15000 0.00000 0.00003 -0.00003 -0.00001 2.14999 A74 2.01412 -0.00000 0.00000 -0.00001 -0.00001 2.01411 A75 1.84176 -0.00000 -0.00003 0.00000 -0.00003 1.84173 A76 1.92828 -0.00000 -0.00000 -0.00002 -0.00003 1.92825 A77 1.92805 -0.00000 -0.00002 -0.00001 -0.00003 1.92802 A78 1.93171 0.00000 0.00002 0.00001 0.00003 1.93174 A79 1.93138 0.00000 0.00002 0.00001 0.00003 1.93141 A80 1.90241 0.00000 0.00002 0.00001 0.00002 1.90244 D1 -0.89456 0.00000 -0.00005 -0.00002 -0.00008 -0.89464 D2 -2.99108 -0.00000 -0.00009 -0.00004 -0.00013 -2.99122 D3 1.32552 -0.00000 -0.00009 -0.00005 -0.00014 1.32538 D4 1.28998 0.00000 -0.00007 -0.00001 -0.00008 1.28990 D5 -0.80654 -0.00000 -0.00011 -0.00003 -0.00014 -0.80668 D6 -2.77312 -0.00000 -0.00011 -0.00004 -0.00015 -2.77327 D7 -2.97693 0.00000 -0.00005 0.00000 -0.00004 -2.97698 D8 1.20973 -0.00000 -0.00008 -0.00002 -0.00010 1.20963 D9 -0.75685 -0.00000 -0.00009 -0.00002 -0.00011 -0.75696 D10 0.60383 -0.00000 0.00002 0.00003 0.00005 0.60389 D11 -2.54651 -0.00000 0.00008 0.00001 0.00010 -2.54641 D12 -1.58254 -0.00000 0.00004 -0.00001 0.00003 -1.58250 D13 1.55030 -0.00000 0.00011 -0.00003 0.00008 1.55038 D14 2.64609 -0.00000 0.00006 0.00000 0.00006 2.64616 D15 -0.50425 0.00000 0.00012 -0.00001 0.00011 -0.50414 D16 -2.37347 0.00000 -0.00021 -0.00006 -0.00027 -2.37374 D17 0.81362 0.00000 -0.00020 -0.00002 -0.00022 0.81339 D18 -0.19518 -0.00000 -0.00025 -0.00004 -0.00029 -0.19547 D19 2.99190 0.00000 -0.00024 0.00000 -0.00024 2.99166 D20 1.89614 -0.00000 -0.00027 -0.00006 -0.00034 1.89581 D21 -1.19996 -0.00000 -0.00027 -0.00002 -0.00029 -1.20025 D22 0.63048 -0.00000 0.00004 0.00001 0.00005 0.63053 D23 -2.51059 -0.00000 -0.00001 -0.00002 -0.00004 -2.51062 D24 2.69962 0.00000 0.00009 0.00002 0.00011 2.69973 D25 -0.44145 0.00000 0.00004 -0.00001 0.00003 -0.44142 D26 -1.52280 -0.00000 0.00005 0.00004 0.00009 -1.52271 D27 1.61931 -0.00000 -0.00001 0.00001 0.00000 1.61932 D28 0.67866 -0.00000 -0.00000 0.00006 0.00006 0.67872 D29 -2.50567 0.00000 0.00012 -0.00002 0.00010 -2.50557 D30 2.86162 0.00000 -0.00003 0.00005 0.00002 2.86164 D31 -0.32271 0.00000 0.00009 -0.00003 0.00006 -0.32265 D32 -1.31372 -0.00000 -0.00005 0.00007 0.00002 -1.31370 D33 1.78514 -0.00000 0.00007 -0.00001 0.00006 1.78520 D34 3.06226 0.00000 -0.00002 -0.00002 -0.00003 3.06223 D35 -0.04498 0.00000 0.00002 -0.00001 0.00001 -0.04497 D36 -0.07987 0.00000 0.00004 0.00001 0.00006 -0.07981 D37 3.09607 0.00000 0.00008 0.00002 0.00010 3.09617 D38 -0.44595 -0.00000 0.00010 -0.00010 0.00000 -0.44594 D39 2.67860 0.00000 0.00013 -0.00009 0.00004 2.67864 D40 2.69620 -0.00000 0.00004 -0.00013 -0.00009 2.69612 D41 -0.46243 -0.00000 0.00007 -0.00012 -0.00005 -0.46248 D42 -0.29594 0.00000 -0.00007 0.00004 -0.00003 -0.29597 D43 2.90226 -0.00000 -0.00005 -0.00002 -0.00006 2.90220 D44 2.87913 0.00000 -0.00003 0.00004 0.00001 2.87914 D45 -0.20586 -0.00000 -0.00001 -0.00001 -0.00002 -0.20588 D46 -0.02043 -0.00000 0.00004 -0.00004 -0.00001 -0.02044 D47 3.13015 -0.00000 -0.00003 -0.00003 -0.00005 3.13010 D48 3.06327 0.00000 0.00001 0.00001 0.00003 3.06329 D49 -0.06933 -0.00000 -0.00005 0.00003 -0.00002 -0.06935 D50 2.62274 -0.00000 0.00002 -0.00006 -0.00004 2.62270 D51 -0.50917 -0.00000 -0.00002 -0.00005 -0.00007 -0.50924 D52 -0.52817 0.00000 0.00009 -0.00008 0.00001 -0.52816 D53 2.62310 -0.00000 0.00005 -0.00007 -0.00002 2.62308 D54 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D55 -0.04088 0.00000 0.00001 0.00001 0.00002 -0.04086 D56 -0.01640 0.00000 0.00004 -0.00001 0.00003 -0.01637 D57 3.09140 0.00000 0.00005 -0.00001 0.00005 3.09145 D58 -3.13481 0.00000 0.00001 -0.00000 0.00000 -3.13480 D59 -0.03427 -0.00000 -0.00004 0.00002 -0.00002 -0.03430 D60 0.01620 -0.00000 -0.00003 0.00001 -0.00002 0.01617 D61 3.11673 -0.00000 -0.00008 0.00003 -0.00005 3.11668 D62 0.00774 -0.00000 -0.00002 0.00001 -0.00002 0.00772 D63 3.13366 -0.00000 -0.00001 -0.00001 -0.00002 3.13365 D64 -3.10004 -0.00000 -0.00003 0.00000 -0.00003 -3.10008 D65 0.02588 -0.00000 -0.00002 -0.00002 -0.00004 0.02584 D66 0.00163 -0.00000 -0.00001 0.00000 -0.00001 0.00162 D67 3.13496 0.00000 0.00002 -0.00001 0.00001 3.13497 D68 -3.12421 -0.00000 -0.00002 0.00002 -0.00000 -3.12421 D69 0.00912 0.00000 0.00000 0.00001 0.00001 0.00913 D70 -0.00181 0.00000 0.00001 -0.00000 0.00001 -0.00180 D71 -3.13842 0.00000 0.00002 -0.00000 0.00002 -3.13840 D72 -3.13514 0.00000 -0.00001 0.00001 -0.00000 -3.13514 D73 0.01144 0.00000 0.00000 0.00001 0.00001 0.01145 D74 -0.00737 -0.00000 0.00001 -0.00001 0.00000 -0.00737 D75 -3.10819 0.00000 0.00005 -0.00003 0.00003 -3.10817 D76 3.12927 -0.00000 -0.00000 -0.00000 -0.00001 3.12926 D77 0.02845 0.00000 0.00004 -0.00002 0.00002 0.02847 D78 -3.13909 0.00000 0.00002 0.00005 0.00006 -3.13903 D79 -0.03045 0.00000 0.00001 0.00008 0.00009 -0.03036 D80 0.01901 0.00000 -0.00001 0.00004 0.00003 0.01904 D81 3.12765 0.00000 -0.00002 0.00008 0.00006 3.12771 D82 3.13716 -0.00000 -0.00002 -0.00004 -0.00006 3.13710 D83 -0.03799 -0.00000 -0.00001 -0.00005 -0.00006 -0.03805 D84 -0.02077 -0.00000 0.00001 -0.00004 -0.00003 -0.02079 D85 3.08727 -0.00000 0.00002 -0.00005 -0.00003 3.08724 D86 -0.00686 -0.00000 0.00000 -0.00001 -0.00001 -0.00687 D87 3.13167 0.00000 0.00001 -0.00000 0.00001 3.13168 D88 -3.11578 -0.00000 0.00001 -0.00005 -0.00004 -3.11582 D89 0.02275 -0.00000 0.00002 -0.00004 -0.00002 0.02273 D90 -0.00425 -0.00000 0.00001 -0.00002 -0.00001 -0.00426 D91 -3.13584 -0.00000 -0.00000 0.00000 -0.00000 -3.13584 D92 3.14042 -0.00000 -0.00000 -0.00003 -0.00003 3.14039 D93 0.00883 -0.00000 -0.00001 -0.00001 -0.00002 0.00881 D94 0.00252 0.00000 -0.00001 0.00002 0.00002 0.00254 D95 -3.12248 0.00000 -0.00002 0.00002 0.00000 -3.12248 D96 3.13411 0.00000 0.00000 0.00000 0.00000 3.13412 D97 0.00911 -0.00000 -0.00001 -0.00000 -0.00001 0.00910 D98 0.01035 0.00000 -0.00000 0.00001 0.00000 0.01036 D99 -3.09773 0.00000 -0.00001 0.00002 0.00001 -3.09772 D100 3.13545 0.00000 0.00001 0.00001 0.00002 3.13547 D101 0.02737 0.00000 0.00000 0.00002 0.00002 0.02739 D102 -3.10930 -0.00000 -0.00013 0.00007 -0.00006 -3.10937 D103 -0.01045 -0.00000 -0.00001 -0.00002 -0.00003 -0.01048 D104 1.04591 -0.00000 -0.00000 -0.00002 -0.00002 1.04589 D105 3.13611 -0.00000 -0.00001 -0.00001 -0.00002 3.13609 D106 -1.05973 0.00000 -0.00000 -0.00001 -0.00001 -1.05974 D107 3.10985 -0.00000 -0.00008 0.00000 -0.00007 3.10977 D108 0.01237 0.00000 -0.00007 0.00004 -0.00003 0.01234 D109 3.13676 0.00000 -0.00001 0.00002 0.00001 3.13677 D110 -1.05780 0.00000 -0.00001 0.00003 0.00001 -1.05778 D111 1.04864 0.00000 -0.00000 0.00001 0.00001 1.04865 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-8.569405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.548 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5244 -DE/DX = 0.0 ! ! R3 R(1,39) 1.5348 -DE/DX = 0.0 ! ! R4 R(1,46) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5235 -DE/DX = 0.0 ! ! R6 R(2,31) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,32) 1.54 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3566 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4759 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0864 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3562 -DE/DX = 0.0 ! ! R13 R(6,19) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4753 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4088 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4073 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3922 -DE/DX = 0.0 ! ! R18 R(9,18) 1.0861 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3966 -DE/DX = 0.0 ! ! R20 R(10,17) 1.087 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3956 -DE/DX = 0.0 ! ! R22 R(11,16) 1.0866 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3935 -DE/DX = 0.0 ! ! R24 R(12,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0844 -DE/DX = 0.0 ! ! R26 R(20,21) 1.408 -DE/DX = 0.0 ! ! R27 R(20,25) 1.4097 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3938 -DE/DX = 0.0 ! ! R29 R(21,30) 1.0846 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3954 -DE/DX = 0.0 ! ! R31 R(22,29) 1.087 -DE/DX = 0.0 ! ! R32 R(23,24) 1.3969 -DE/DX = 0.0 ! ! R33 R(23,28) 1.0866 -DE/DX = 0.0 ! ! R34 R(24,25) 1.392 -DE/DX = 0.0 ! ! R35 R(24,27) 1.087 -DE/DX = 0.0 ! ! R36 R(25,26) 1.0858 -DE/DX = 0.0 ! ! R37 R(32,33) 1.2124 -DE/DX = 0.0 ! ! R38 R(32,34) 1.3451 -DE/DX = 0.0 ! ! R39 R(34,35) 1.4388 -DE/DX = 0.0 ! ! R40 R(35,36) 1.0931 -DE/DX = 0.0 ! ! R41 R(35,37) 1.0901 -DE/DX = 0.0 ! ! R42 R(35,38) 1.0929 -DE/DX = 0.0 ! ! R43 R(39,40) 1.2104 -DE/DX = 0.0 ! ! R44 R(39,41) 1.3529 -DE/DX = 0.0 ! ! R45 R(41,42) 1.4377 -DE/DX = 0.0 ! ! R46 R(42,43) 1.0903 -DE/DX = 0.0 ! ! R47 R(42,44) 1.0932 -DE/DX = 0.0 ! ! R48 R(42,45) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.9136 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.7453 -DE/DX = 0.0 ! ! A3 A(2,1,46) 106.1096 -DE/DX = 0.0 ! ! A4 A(7,1,39) 111.5591 -DE/DX = 0.0 ! ! A5 A(7,1,46) 109.8948 -DE/DX = 0.0 ! ! A6 A(39,1,46) 106.3623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3386 -DE/DX = 0.0 ! ! A8 A(1,2,31) 107.1849 -DE/DX = 0.0 ! ! A9 A(1,2,32) 108.1133 -DE/DX = 0.0 ! ! A10 A(3,2,31) 109.8194 -DE/DX = 0.0 ! ! A11 A(3,2,32) 114.9692 -DE/DX = 0.0 ! ! A12 A(31,2,32) 104.9642 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2677 -DE/DX = 0.0 ! ! A14 A(2,3,20) 120.5432 -DE/DX = 0.0 ! ! A15 A(4,3,20) 123.1891 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.2026 -DE/DX = 0.0 ! ! A17 A(3,4,6) 122.249 -DE/DX = 0.0 ! ! A18 A(5,4,6) 117.5206 -DE/DX = 0.0 ! ! A19 A(4,6,7) 122.3109 -DE/DX = 0.0 ! ! A20 A(4,6,19) 117.6387 -DE/DX = 0.0 ! ! A21 A(7,6,19) 119.9711 -DE/DX = 0.0 ! ! A22 A(1,7,6) 116.6726 -DE/DX = 0.0 ! ! A23 A(1,7,8) 120.3879 -DE/DX = 0.0 ! ! A24 A(6,7,8) 122.9374 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.6228 -DE/DX = 0.0 ! ! A26 A(7,8,13) 121.6311 -DE/DX = 0.0 ! ! A27 A(9,8,13) 117.7439 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.1924 -DE/DX = 0.0 ! ! A29 A(8,9,18) 119.3582 -DE/DX = 0.0 ! ! A30 A(10,9,18) 119.4214 -DE/DX = 0.0 ! ! A31 A(9,10,11) 120.2755 -DE/DX = 0.0 ! ! A32 A(9,10,17) 119.5927 -DE/DX = 0.0 ! ! A33 A(11,10,17) 120.1256 -DE/DX = 0.0 ! ! A34 A(10,11,12) 119.315 -DE/DX = 0.0 ! ! A35 A(10,11,16) 120.3326 -DE/DX = 0.0 ! ! A36 A(12,11,16) 120.3507 -DE/DX = 0.0 ! ! A37 A(11,12,13) 120.4458 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.086 -DE/DX = 0.0 ! ! A39 A(13,12,15) 119.4676 -DE/DX = 0.0 ! ! A40 A(8,13,12) 121.0205 -DE/DX = 0.0 ! ! A41 A(8,13,14) 119.8228 -DE/DX = 0.0 ! ! A42 A(12,13,14) 119.1156 -DE/DX = 0.0 ! ! A43 A(3,20,21) 121.7467 -DE/DX = 0.0 ! ! A44 A(3,20,25) 120.7449 -DE/DX = 0.0 ! ! A45 A(21,20,25) 117.5015 -DE/DX = 0.0 ! ! A46 A(20,21,22) 121.1976 -DE/DX = 0.0 ! ! A47 A(20,21,30) 119.824 -DE/DX = 0.0 ! ! A48 A(22,21,30) 118.952 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.4324 -DE/DX = 0.0 ! ! A50 A(21,22,29) 119.4753 -DE/DX = 0.0 ! ! A51 A(23,22,29) 120.0921 -DE/DX = 0.0 ! ! A52 A(22,23,24) 119.2214 -DE/DX = 0.0 ! ! A53 A(22,23,28) 120.3974 -DE/DX = 0.0 ! ! A54 A(24,23,28) 120.3786 -DE/DX = 0.0 ! ! A55 A(23,24,25) 120.3548 -DE/DX = 0.0 ! ! A56 A(23,24,27) 120.1056 -DE/DX = 0.0 ! ! A57 A(25,24,27) 119.5328 -DE/DX = 0.0 ! ! A58 A(20,25,24) 121.2818 -DE/DX = 0.0 ! ! A59 A(20,25,26) 119.415 -DE/DX = 0.0 ! ! A60 A(24,25,26) 119.2757 -DE/DX = 0.0 ! ! A61 A(2,32,33) 123.4819 -DE/DX = 0.0 ! ! A62 A(2,32,34) 112.9758 -DE/DX = 0.0 ! ! A63 A(33,32,34) 123.4942 -DE/DX = 0.0 ! ! A64 A(32,34,35) 115.4181 -DE/DX = 0.0 ! ! A65 A(34,35,36) 110.5576 -DE/DX = 0.0 ! ! A66 A(34,35,37) 105.4201 -DE/DX = 0.0 ! ! A67 A(34,35,38) 110.323 -DE/DX = 0.0 ! ! A68 A(36,35,37) 110.7721 -DE/DX = 0.0 ! ! A69 A(36,35,38) 109.001 -DE/DX = 0.0 ! ! A70 A(37,35,38) 110.7393 -DE/DX = 0.0 ! ! A71 A(1,39,40) 125.7447 -DE/DX = 0.0 ! ! A72 A(1,39,41) 111.0157 -DE/DX = 0.0 ! ! A73 A(40,39,41) 123.1859 -DE/DX = 0.0 ! ! A74 A(39,41,42) 115.4004 -DE/DX = 0.0 ! ! A75 A(41,42,43) 105.5253 -DE/DX = 0.0 ! ! A76 A(41,42,44) 110.4824 -DE/DX = 0.0 ! ! A77 A(41,42,45) 110.469 -DE/DX = 0.0 ! ! A78 A(43,42,44) 110.6787 -DE/DX = 0.0 ! ! A79 A(43,42,45) 110.6597 -DE/DX = 0.0 ! ! A80 A(44,42,45) 109.0002 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -51.2547 -DE/DX = 0.0 ! ! D2 D(7,1,2,31) -171.3763 -DE/DX = 0.0 ! ! D3 D(7,1,2,32) 75.9466 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 73.9104 -DE/DX = 0.0 ! ! D5 D(39,1,2,31) -46.2112 -DE/DX = 0.0 ! ! D6 D(39,1,2,32) -158.8883 -DE/DX = 0.0 ! ! D7 D(46,1,2,3) -170.5657 -DE/DX = 0.0 ! ! D8 D(46,1,2,31) 69.3126 -DE/DX = 0.0 ! ! D9 D(46,1,2,32) -43.3644 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) 34.5972 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -145.9044 -DE/DX = 0.0 ! ! D12 D(39,1,7,6) -90.6727 -DE/DX = 0.0 ! ! D13 D(39,1,7,8) 88.8258 -DE/DX = 0.0 ! ! D14 D(46,1,7,6) 151.6099 -DE/DX = 0.0 ! ! D15 D(46,1,7,8) -28.8916 -DE/DX = 0.0 ! ! D16 D(2,1,39,40) -135.9897 -DE/DX = 0.0 ! ! D17 D(2,1,39,41) 46.6168 -DE/DX = 0.0 ! ! D18 D(7,1,39,40) -11.183 -DE/DX = 0.0 ! ! D19 D(7,1,39,41) 171.4235 -DE/DX = 0.0 ! ! D20 D(46,1,39,40) 108.6411 -DE/DX = 0.0 ! ! D21 D(46,1,39,41) -68.7524 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 36.1241 -DE/DX = 0.0 ! ! D23 D(1,2,3,20) -143.8461 -DE/DX = 0.0 ! ! D24 D(31,2,3,4) 154.677 -DE/DX = 0.0 ! ! D25 D(31,2,3,20) -25.2933 -DE/DX = 0.0 ! ! D26 D(32,2,3,4) -87.25 -DE/DX = 0.0 ! ! D27 D(32,2,3,20) 92.7798 -DE/DX = 0.0 ! ! D28 D(1,2,32,33) 38.8842 -DE/DX = 0.0 ! ! D29 D(1,2,32,34) -143.5643 -DE/DX = 0.0 ! ! D30 D(3,2,32,33) 163.9588 -DE/DX = 0.0 ! ! D31 D(3,2,32,34) -18.4898 -DE/DX = 0.0 ! ! D32 D(31,2,32,33) -75.2705 -DE/DX = 0.0 ! ! D33 D(31,2,32,34) 102.2809 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 175.4546 -DE/DX = 0.0 ! ! D35 D(2,3,4,6) -2.5774 -DE/DX = 0.0 ! ! D36 D(20,3,4,5) -4.576 -DE/DX = 0.0 ! ! D37 D(20,3,4,6) 177.3919 -DE/DX = 0.0 ! ! D38 D(2,3,20,21) -25.5509 -DE/DX = 0.0 ! ! D39 D(2,3,20,25) 153.4727 -DE/DX = 0.0 ! ! D40 D(4,3,20,21) 154.4809 -DE/DX = 0.0 ! ! D41 D(4,3,20,25) -26.4955 -DE/DX = 0.0 ! ! D42 D(3,4,6,7) -16.956 -DE/DX = 0.0 ! ! D43 D(3,4,6,19) 166.2874 -DE/DX = 0.0 ! ! D44 D(5,4,6,7) 164.9618 -DE/DX = 0.0 ! ! D45 D(5,4,6,19) -11.7948 -DE/DX = 0.0 ! ! D46 D(4,6,7,1) -1.1708 -DE/DX = 0.0 ! ! D47 D(4,6,7,8) 179.3447 -DE/DX = 0.0 ! ! D48 D(19,6,7,1) 175.5122 -DE/DX = 0.0 ! ! D49 D(19,6,7,8) -3.9723 -DE/DX = 0.0 ! ! D50 D(1,7,8,9) 150.272 -DE/DX = 0.0 ! ! D51 D(1,7,8,13) -29.1735 -DE/DX = 0.0 ! ! D52 D(6,7,8,9) -30.262 -DE/DX = 0.0 ! ! D53 D(6,7,8,13) 150.2925 -DE/DX = 0.0 ! ! D54 D(7,8,9,10) 179.5936 -DE/DX = 0.0 ! ! D55 D(7,8,9,18) -2.3421 -DE/DX = 0.0 ! ! D56 D(13,8,9,10) -0.9399 -DE/DX = 0.0 ! ! D57 D(13,8,9,18) 177.1244 -DE/DX = 0.0 ! ! D58 D(7,8,13,12) -179.6112 -DE/DX = 0.0 ! ! D59 D(7,8,13,14) -1.9637 -DE/DX = 0.0 ! ! D60 D(9,8,13,12) 0.928 -DE/DX = 0.0 ! ! D61 D(9,8,13,14) 178.5755 -DE/DX = 0.0 ! ! D62 D(8,9,10,11) 0.4436 -DE/DX = 0.0 ! ! D63 D(8,9,10,17) 179.5457 -DE/DX = 0.0 ! ! D64 D(18,9,10,11) -177.6195 -DE/DX = 0.0 ! ! D65 D(18,9,10,17) 1.4827 -DE/DX = 0.0 ! ! D66 D(9,10,11,12) 0.0933 -DE/DX = 0.0 ! ! D67 D(9,10,11,16) 179.6198 -DE/DX = 0.0 ! ! D68 D(17,10,11,12) -179.0041 -DE/DX = 0.0 ! ! D69 D(17,10,11,16) 0.5225 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) -0.1036 -DE/DX = 0.0 ! ! D71 D(10,11,12,15) -179.8183 -DE/DX = 0.0 ! ! D72 D(16,11,12,13) -179.6301 -DE/DX = 0.0 ! ! D73 D(16,11,12,15) 0.6552 -DE/DX = 0.0 ! ! D74 D(11,12,13,8) -0.4225 -DE/DX = 0.0 ! ! D75 D(11,12,13,14) -178.0864 -DE/DX = 0.0 ! ! D76 D(15,12,13,8) 179.2939 -DE/DX = 0.0 ! ! D77 D(15,12,13,14) 1.6301 -DE/DX = 0.0 ! ! D78 D(3,20,21,22) -179.8569 -DE/DX = 0.0 ! ! D79 D(3,20,21,30) -1.7447 -DE/DX = 0.0 ! ! D80 D(25,20,21,22) 1.0892 -DE/DX = 0.0 ! ! D81 D(25,20,21,30) 179.2014 -DE/DX = 0.0 ! ! D82 D(3,20,25,24) 179.7462 -DE/DX = 0.0 ! ! D83 D(3,20,25,26) -2.1764 -DE/DX = 0.0 ! ! D84 D(21,20,25,24) -1.1899 -DE/DX = 0.0 ! ! D85 D(21,20,25,26) 176.8875 -DE/DX = 0.0 ! ! D86 D(20,21,22,23) -0.3929 -DE/DX = 0.0 ! ! D87 D(20,21,22,29) 179.4317 -DE/DX = 0.0 ! ! D88 D(30,21,22,23) -178.5212 -DE/DX = 0.0 ! ! D89 D(30,21,22,29) 1.3034 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.2433 -DE/DX = 0.0 ! ! D91 D(21,22,23,28) -179.6703 -DE/DX = 0.0 ! ! D92 D(29,22,23,24) 179.9331 -DE/DX = 0.0 ! ! D93 D(29,22,23,28) 0.5061 -DE/DX = 0.0 ! ! D94 D(22,23,24,25) 0.1444 -DE/DX = 0.0 ! ! D95 D(22,23,24,27) -178.9051 -DE/DX = 0.0 ! ! D96 D(28,23,24,25) 179.5715 -DE/DX = 0.0 ! ! D97 D(28,23,24,27) 0.5219 -DE/DX = 0.0 ! ! D98 D(23,24,25,20) 0.5932 -DE/DX = 0.0 ! ! D99 D(23,24,25,26) -177.4868 -DE/DX = 0.0 ! ! D100 D(27,24,25,20) 179.6482 -DE/DX = 0.0 ! ! D101 D(27,24,25,26) 1.5681 -DE/DX = 0.0 ! ! D102 D(2,32,34,35) -178.1499 -DE/DX = 0.0 ! ! D103 D(33,32,34,35) -0.5988 -DE/DX = 0.0 ! ! D104 D(32,34,35,36) 59.9263 -DE/DX = 0.0 ! ! D105 D(32,34,35,37) 179.6857 -DE/DX = 0.0 ! ! D106 D(32,34,35,38) -60.7183 -DE/DX = 0.0 ! ! D107 D(1,39,41,42) 178.181 -DE/DX = 0.0 ! ! D108 D(40,39,41,42) 0.7088 -DE/DX = 0.0 ! ! D109 D(39,41,42,43) 179.7229 -DE/DX = 0.0 ! ! D110 D(39,41,42,44) -60.6072 -DE/DX = 0.0 ! ! D111 D(39,41,42,45) 60.0829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058587 0.093789 -0.214463 2 6 0 -0.008187 0.229501 1.326167 3 6 0 1.376328 0.121640 1.952712 4 6 0 2.398299 0.669497 1.248603 5 1 0 3.399833 0.694610 1.668824 6 6 0 2.203103 1.274737 -0.054348 7 6 0 1.093604 1.047375 -0.800381 8 6 0 0.874350 1.666775 -2.121301 9 6 0 1.410209 2.935768 -2.416701 10 6 0 1.217723 3.527631 -3.662002 11 6 0 0.475293 2.871448 -4.646277 12 6 0 -0.072412 1.618450 -4.367396 13 6 0 0.119959 1.025235 -3.121253 14 1 0 -0.288701 0.037608 -2.938304 15 1 0 -0.649863 1.095334 -5.125165 16 1 0 0.319282 3.335267 -5.616484 17 1 0 1.636615 4.511044 -3.859456 18 1 0 1.956736 3.474957 -1.648476 19 1 0 3.008064 1.886808 -0.451420 20 6 0 1.560288 -0.548922 3.254606 21 6 0 0.517656 -0.636367 4.196759 22 6 0 0.704898 -1.269762 5.424093 23 6 0 1.936875 -1.841857 5.743539 24 6 0 2.979779 -1.777009 4.816458 25 6 0 2.792365 -1.146277 3.589838 26 1 0 3.601643 -1.141834 2.865923 27 1 0 3.939931 -2.233365 5.043114 28 1 0 2.080619 -2.340175 6.698348 29 1 0 -0.116685 -1.312982 6.134516 30 1 0 -0.442214 -0.178698 3.983137 31 1 0 -0.646563 -0.579963 1.694835 32 6 0 -0.773869 1.523291 1.660103 33 8 0 -1.744395 1.904665 1.041667 34 8 0 -0.285794 2.158169 2.740851 35 6 0 -0.989042 3.353155 3.125085 36 1 0 -2.032603 3.126229 3.358178 37 1 0 -0.467939 3.725137 4.007295 38 1 0 -0.956678 4.088858 2.317583 39 6 0 0.318612 -1.355743 -0.646869 40 8 0 1.095978 -1.709078 -1.504672 41 8 0 -0.485206 -2.213425 0.022812 42 6 0 -0.348270 -3.597793 -0.340053 43 1 0 -1.055362 -4.136316 0.291402 44 1 0 -0.587376 -3.741650 -1.397015 45 1 0 0.672631 -3.941928 -0.156145 46 1 0 -0.939743 0.352596 -0.586182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548037 0.000000 3 C 2.536506 1.523507 0.000000 4 C 2.818910 2.447608 1.356592 0.000000 5 H 3.882226 3.456637 2.122136 1.086410 0.000000 6 C 2.453411 2.808584 2.457942 1.449861 2.176702 7 C 1.524430 2.530824 2.918294 2.458324 3.397074 8 C 2.603034 3.837925 4.386002 3.830567 4.657061 9 C 3.841039 4.831645 5.197330 4.421172 5.066844 10 C 5.002038 6.104289 6.568937 5.803165 6.419136 11 C 5.246905 6.548567 7.205551 6.579982 7.291918 12 C 4.425902 5.860885 6.654552 6.208412 7.024665 13 C 3.052996 4.519863 5.304721 4.940954 5.814785 14 H 2.746465 4.277993 5.167341 5.014921 5.938229 15 H 5.061619 6.540727 7.426296 7.077962 7.919527 16 H 6.305313 7.612715 8.290807 7.652324 8.338980 17 H 5.940395 6.922982 7.288067 6.436607 6.945213 18 H 4.134206 4.821038 4.954812 4.056926 4.562602 19 H 3.459838 3.873532 3.399740 2.178012 2.463788 20 C 3.834400 2.604790 1.475948 2.492158 2.728553 21 C 4.494747 3.044098 2.519452 3.732790 4.058189 22 C 5.836977 4.421456 3.799645 4.905410 5.022298 23 C 6.540068 5.252329 4.305799 5.169552 5.017690 24 C 6.110926 5.013596 3.791697 4.364985 4.024046 25 C 4.846030 3.854874 2.508576 2.988930 2.729135 26 H 4.854770 4.157196 2.717048 2.710107 2.201431 27 H 6.937045 5.955589 4.654965 5.020115 4.500064 28 H 7.602615 6.310837 5.392367 6.233680 6.020494 29 H 6.505326 5.050866 4.666339 5.841876 6.028162 30 H 4.236142 2.722957 2.742248 4.033066 4.569468 31 H 2.143967 1.094838 2.156579 3.321363 4.242467 32 C 2.500091 1.540024 2.583329 3.310731 4.255181 33 O 2.847433 2.429307 3.707842 4.327860 5.321714 34 O 3.621346 2.407936 2.744315 3.412815 4.107930 35 C 4.782632 3.735692 4.172783 4.711399 5.333926 36 H 5.131523 4.076563 4.756438 5.488054 6.186926 37 H 5.593493 4.429367 4.539584 5.016238 5.441709 38 H 4.837623 4.095995 4.616802 4.908219 5.560665 39 C 1.534839 2.551993 3.171631 3.466916 4.365811 40 O 2.447683 3.604292 3.922197 3.864477 4.599624 41 O 2.382277 2.809656 3.555608 4.257746 5.124407 42 C 3.716057 4.188093 4.697360 5.317634 6.042233 43 H 4.403473 4.607350 5.177186 5.994985 6.714455 44 H 4.065254 4.849868 5.477391 5.947417 6.706535 45 H 4.082581 4.479016 4.631960 5.120204 5.680285 46 H 1.096275 2.130734 3.444344 3.822223 4.902443 6 7 8 9 10 6 C 0.000000 7 C 1.356189 0.000000 8 C 2.488288 1.475317 0.000000 9 C 2.994732 2.505745 1.408811 0.000000 10 C 4.365967 3.788924 2.440173 1.392166 0.000000 11 C 5.159519 4.301217 2.825949 2.418516 1.396631 12 C 4.888609 3.795961 2.437958 2.781853 2.409772 13 C 3.715865 2.516927 1.407332 2.410659 2.785584 14 H 4.007091 2.738815 2.162028 3.399662 3.869536 15 H 5.821064 4.663232 3.416573 3.868705 3.397763 16 H 6.223498 5.387845 3.912578 3.404165 2.159677 17 H 5.027270 4.652935 3.419370 2.148091 1.086996 18 H 2.728170 2.712455 2.159778 1.086087 2.145507 19 H 1.086397 2.119334 2.718392 2.741493 4.025600 20 C 3.832508 4.382793 5.854930 6.658026 8.035862 21 C 4.956305 5.304537 6.734210 7.569323 8.921272 22 C 6.223537 6.653142 8.098453 8.925357 10.287618 23 C 6.587832 7.202893 8.677279 9.470618 10.854160 24 C 5.800097 6.563816 8.026518 8.774532 10.155211 25 C 4.414592 5.193450 6.648996 7.392696 8.770067 26 H 4.040261 4.952240 6.340254 7.023912 8.372621 27 H 6.427089 7.280884 8.714226 9.421692 10.787888 28 H 7.660384 8.287378 9.762015 10.553158 11.937863 29 H 7.097869 7.424883 8.832872 9.669881 11.008358 30 H 5.040978 5.171463 6.511780 7.354543 8.656813 31 H 3.823630 3.450001 4.682296 5.787521 7.003112 32 C 3.444341 3.125369 4.127497 4.835868 6.025663 33 O 4.144973 3.490318 4.113245 4.793226 5.790739 34 O 3.845543 3.959410 5.022741 5.484654 6.718074 35 C 4.961694 5.006327 5.817273 6.053264 7.138963 36 H 5.745831 5.602536 6.372211 6.725954 7.746526 37 H 5.443884 5.720365 6.602900 6.739308 7.854845 38 H 4.850727 4.814143 5.377996 5.417122 6.387365 39 C 3.289652 2.529655 3.408579 4.768748 5.809196 40 O 3.497473 2.845008 3.438857 4.743958 5.664981 41 O 4.404569 3.715253 4.636978 6.004832 7.031183 42 C 5.507511 4.885539 5.690635 7.077580 8.016192 43 H 6.325870 5.716704 6.574253 7.964122 8.918094 44 H 5.895224 5.110424 5.649097 7.044006 7.825023 45 H 5.437491 5.048308 5.946435 7.277146 8.269369 46 H 3.318234 2.159421 2.715620 3.942824 4.918961 11 12 13 14 15 11 C 0.000000 12 C 1.395622 0.000000 13 C 2.420839 1.393479 0.000000 14 H 3.395808 2.141996 1.084381 0.000000 15 H 2.156360 1.086882 2.147837 2.455929 0.000000 16 H 1.086632 2.158959 3.406194 4.291486 2.489566 17 H 2.157784 3.397923 3.872474 4.956510 4.300823 18 H 3.397898 3.867375 3.397640 4.303604 4.954224 19 H 4.998127 4.989611 4.026347 4.524687 5.987550 20 C 8.677563 8.090620 6.723399 6.489600 8.820936 21 C 9.513457 8.875649 7.514811 7.212044 9.553019 22 C 10.891038 10.238127 8.867475 8.522097 10.895683 23 C 11.502163 10.873913 9.492415 9.157509 11.551928 24 C 10.836234 10.256130 8.890354 8.608840 10.966336 25 C 9.452224 8.897653 7.542941 7.315133 9.634575 26 H 9.072687 8.569642 7.257038 7.086248 9.324040 27 H 11.486825 10.931289 9.584756 9.313521 11.642180 28 H 12.587240 11.948094 10.563841 10.204537 12.611650 29 H 11.579526 10.903459 9.549478 9.174407 11.526695 30 H 9.198478 8.549731 7.227576 6.926521 9.199318 31 H 7.306196 6.474049 5.134094 4.687796 7.022751 32 C 6.568742 6.068925 4.889617 4.856746 6.799882 33 O 6.181779 5.668810 4.645332 4.630887 6.315286 34 O 7.460408 7.131901 5.984350 6.062144 7.945841 35 C 7.922777 7.745107 6.757650 6.946079 8.560340 36 H 8.392006 8.111735 7.143579 7.226787 8.831966 37 H 8.746588 8.644653 7.645345 7.865834 9.505304 38 H 7.213042 7.181489 6.334498 6.669570 8.028065 39 C 5.821422 4.779231 3.439636 2.749714 5.196235 40 O 5.588932 4.542331 3.323014 2.650198 4.901088 41 O 6.969855 5.841882 4.554150 3.724777 6.121819 42 C 7.814915 6.595816 5.415413 4.468847 6.709225 43 H 8.708177 7.469132 6.298350 5.332955 7.541472 44 H 7.444464 6.149718 5.118253 4.092379 6.107325 45 H 8.162250 7.014808 5.811199 4.949876 7.198206 46 H 4.983103 4.080715 2.828781 2.460803 4.608477 16 17 18 19 20 16 H 0.000000 17 H 2.490977 0.000000 18 H 4.294864 2.462598 0.000000 19 H 6.000456 4.514665 2.249544 0.000000 20 C 9.763363 8.730347 6.355232 4.665132 0.000000 21 C 10.588342 9.625514 7.289767 5.845862 1.407971 22 C 11.968682 10.975887 8.608176 7.056214 2.440897 23 C 12.588461 11.518117 9.105537 7.309440 2.829892 24 C 11.918888 10.798851 8.391968 6.416766 2.441830 25 C 10.533601 9.425127 7.035198 5.057459 1.409690 26 H 10.137533 9.002616 6.663353 4.530979 2.160960 27 H 12.559690 11.403862 9.016395 6.930664 3.420353 28 H 13.673626 12.593791 10.173523 8.357434 3.916464 29 H 12.644458 11.699266 9.370080 7.960984 3.419052 30 H 10.250881 9.371311 7.128760 5.986320 2.162831 31 H 8.349686 7.872826 5.864918 4.903841 2.702599 32 C 7.578058 6.723290 4.712950 4.346687 3.504966 33 O 7.115923 6.499650 4.837464 4.981515 4.673127 34 O 8.461485 7.266067 5.101869 4.594968 3.316670 35 C 8.838951 7.551065 5.610644 5.560432 4.662838 36 H 9.280066 8.214324 6.411164 6.438752 5.140655 37 H 9.663791 8.181233 6.158684 5.944930 4.790389 38 H 8.071270 6.712617 4.959283 5.313716 5.359303 39 C 6.833934 6.817407 5.198300 4.217284 4.173035 40 O 6.554058 6.672872 5.256977 4.206639 4.920597 41 O 7.952159 8.049385 6.412017 5.407378 4.171224 42 C 8.738059 9.059757 7.553066 6.431036 5.085251 43 H 9.623789 9.962590 8.412332 7.303509 5.337752 44 H 8.289071 8.894758 7.656053 6.745434 6.036850 45 H 9.104820 9.278821 7.673732 6.286144 4.892203 46 H 5.982091 5.885969 4.389442 4.237588 4.670604 21 22 23 24 25 21 C 0.000000 22 C 1.393771 0.000000 23 C 2.420727 1.395387 0.000000 24 C 2.783368 2.408652 1.396902 0.000000 25 C 2.408871 2.781593 2.419530 1.391957 0.000000 26 H 3.396704 3.866747 3.397376 2.143536 1.085820 27 H 3.870231 3.396927 2.157802 1.086981 2.147250 28 H 3.406429 2.159194 1.086574 2.160359 3.405115 29 H 2.148278 1.086999 2.156311 3.397159 3.868559 30 H 1.084641 2.140711 3.394875 3.867694 3.399028 31 H 2.760111 4.026120 4.965736 4.932323 3.967111 32 C 3.573063 4.914826 5.945318 5.911381 4.854739 33 O 4.639863 5.939839 7.049523 7.079660 6.031883 34 O 3.251866 4.464523 5.473262 5.518853 4.595128 35 C 4.397148 5.433805 6.511946 6.703048 5.895754 36 H 4.622140 5.575541 6.791803 7.161864 6.448898 37 H 4.475490 5.322770 6.307860 6.543326 5.876608 38 H 5.294593 6.412959 7.435268 7.493228 6.563581 39 C 4.900801 6.083847 6.610023 6.091569 4.910500 40 O 5.830221 6.953685 7.298034 6.596211 5.398935 41 O 4.573257 5.610765 6.223444 5.930904 4.960337 42 C 5.486577 6.305098 6.731663 6.401622 5.596209 43 H 5.475020 6.136788 6.629014 6.505754 5.884302 44 H 6.492626 7.369377 7.808238 7.429109 6.559521 45 H 5.467954 6.187129 6.388653 5.893775 5.132380 46 H 5.096919 6.438967 7.290811 7.006168 5.797792 26 27 28 29 30 26 H 0.000000 27 H 2.458870 0.000000 28 H 4.293834 2.491635 0.000000 29 H 4.953681 4.300511 2.490216 0.000000 30 H 4.304484 4.954635 4.290576 2.453773 0.000000 31 H 4.442342 5.914444 5.964144 4.530879 2.332188 32 C 5.263268 6.912101 6.961205 5.338231 2.898835 33 O 6.417881 8.089897 8.040363 6.240177 3.832535 34 O 5.100768 6.514809 6.441800 4.857412 2.651167 35 C 6.430122 7.693037 7.389522 5.620545 3.675495 36 H 7.085436 8.199722 7.612944 5.575428 3.720545 37 H 6.446056 7.483715 7.108089 5.480064 3.903995 38 H 6.959821 8.448420 8.351571 6.667417 4.609857 39 C 4.812874 6.801476 7.617479 6.795476 4.837483 40 O 5.069736 7.157964 8.285972 7.744975 5.901199 41 O 5.092536 6.692210 7.152783 6.188662 4.452655 42 C 5.649056 7.016325 7.551171 6.869792 5.512622 43 H 6.105963 7.152129 7.355913 6.557005 5.446797 44 H 6.517636 8.015404 8.638127 7.927418 6.454590 45 H 5.054952 6.373910 7.178587 6.863439 5.704247 46 H 5.896994 7.885898 8.332945 6.972759 4.626930 31 32 33 34 35 31 H 0.000000 32 C 2.107389 0.000000 33 O 2.793785 1.212366 0.000000 34 O 2.953247 1.345103 2.253666 0.000000 35 C 4.199086 2.353906 2.647511 1.438813 0.000000 36 H 4.292281 2.652788 2.634674 2.090353 1.093091 37 H 4.890119 3.232805 3.706537 2.022980 1.090052 38 H 4.720367 2.654775 2.649370 2.087295 1.092870 39 C 2.648957 3.847658 4.211580 4.918285 6.173436 40 O 3.814210 4.894930 5.254589 5.906722 7.169949 41 O 2.343053 4.089877 4.425187 5.151537 6.392555 42 C 3.651992 5.514278 5.842547 6.528933 7.793166 43 H 3.845047 5.829557 6.126264 6.797983 8.007892 44 H 4.422591 6.091006 6.258333 7.212542 8.423003 45 H 4.058227 5.937991 6.438899 6.820729 8.169814 46 H 2.481664 2.538471 2.388780 3.841470 4.772765 36 37 38 39 40 36 H 0.000000 37 H 1.796724 0.000000 38 H 1.779636 1.796187 0.000000 39 C 6.454199 6.935074 6.329140 0.000000 40 O 7.537608 7.896729 7.241484 1.210360 0.000000 41 O 6.483133 7.151428 6.723617 1.352854 2.255596 42 C 7.856613 8.516987 8.155844 2.359164 2.647533 43 H 7.943845 8.715238 8.471637 3.240331 3.707510 44 H 8.477518 9.218121 8.674761 2.660092 2.641329 45 H 8.344316 8.798808 8.559644 2.656030 2.642606 46 H 4.944225 5.718100 4.731996 2.122631 3.039455 41 42 43 44 45 41 O 0.000000 42 C 1.437671 0.000000 43 H 2.023544 1.090286 0.000000 44 H 2.088497 1.093177 1.795975 0.000000 45 H 2.088142 1.092927 1.795563 1.779744 0.000000 46 H 2.676180 4.001999 4.575353 4.188612 4.607344 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.755866 0.492942 0.588708 2 6 0 -0.614140 -0.218495 0.704288 3 6 0 -1.372094 -0.179795 -0.616727 4 6 0 -0.622787 -0.289411 -1.742278 5 1 0 -1.102902 -0.343725 -2.715327 6 6 0 0.823666 -0.380640 -1.702904 7 6 0 1.542436 -0.031941 -0.606990 8 6 0 3.013096 -0.132464 -0.546884 9 6 0 3.695737 -1.119074 -1.285364 10 6 0 5.083672 -1.219320 -1.243952 11 6 0 5.829836 -0.341067 -0.454974 12 6 0 5.169506 0.635561 0.291968 13 6 0 3.780310 0.736719 0.250917 14 1 0 3.291651 1.523260 0.815228 15 1 0 5.738004 1.327435 0.907949 16 1 0 6.912759 -0.422414 -0.417161 17 1 0 5.583196 -1.995255 -1.818375 18 1 0 3.126518 -1.833536 -1.872830 19 1 0 1.333890 -0.691899 -2.610123 20 6 0 -2.840267 -0.029609 -0.634968 21 6 0 -3.639945 -0.434723 0.450748 22 6 0 -5.025870 -0.290258 0.420106 23 6 0 -5.653584 0.270730 -0.692716 24 6 0 -4.876128 0.690968 -1.774519 25 6 0 -3.491818 0.548658 -1.743262 26 1 0 -2.901078 0.918577 -2.575843 27 1 0 -5.348518 1.146184 -2.641209 28 1 0 -6.733607 0.387985 -0.713799 29 1 0 -5.617032 -0.621061 1.270203 30 1 0 -3.179170 -0.896002 1.317555 31 1 0 -1.186741 0.305716 1.476299 32 6 0 -0.374736 -1.628544 1.275360 33 8 0 0.434022 -1.869137 2.145909 34 8 0 -1.192512 -2.555582 0.745128 35 6 0 -1.041957 -3.885905 1.272155 36 1 0 -1.236023 -3.896865 2.347826 37 1 0 -1.775134 -4.492843 0.740844 38 1 0 -0.029349 -4.254186 1.089508 39 6 0 0.601439 2.019091 0.536230 40 8 0 1.188826 2.763758 -0.215713 41 8 0 -0.250839 2.453671 1.492774 42 6 0 -0.433551 3.878330 1.554896 43 1 0 -1.143722 4.046425 2.364911 44 1 0 0.516368 4.377029 1.764635 45 1 0 -0.831521 4.254226 0.608951 46 1 0 1.294314 0.268755 1.516949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394401 0.1346850 0.1179138 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19917 -19.19519 -19.13955 -19.13718 -10.31884 Alpha occ. eigenvalues -- -10.31603 -10.24374 -10.24203 -10.21538 -10.21237 Alpha occ. eigenvalues -- -10.20217 -10.20086 -10.20031 -10.19507 -10.19033 Alpha occ. eigenvalues -- -10.19018 -10.19009 -10.18945 -10.18895 -10.18886 Alpha occ. eigenvalues -- -10.18848 -10.18544 -10.18491 -10.18457 -10.18430 Alpha occ. eigenvalues -- -10.18318 -1.10781 -1.10363 -1.01808 -1.01512 Alpha occ. eigenvalues -- -0.87221 -0.85426 -0.84109 -0.78897 -0.77792 Alpha occ. eigenvalues -- -0.74667 -0.74558 -0.74162 -0.73829 -0.71790 Alpha occ. eigenvalues -- -0.70706 -0.65576 -0.63097 -0.60490 -0.60023 Alpha occ. eigenvalues -- -0.59074 -0.57668 -0.56729 -0.56256 -0.53350 Alpha occ. eigenvalues -- -0.53105 -0.51248 -0.49329 -0.49042 -0.48390 Alpha occ. eigenvalues -- -0.47966 -0.47270 -0.47053 -0.46784 -0.45491 Alpha occ. eigenvalues -- -0.44440 -0.44239 -0.43866 -0.43002 -0.42397 Alpha occ. eigenvalues -- -0.41773 -0.41730 -0.41424 -0.40862 -0.40492 Alpha occ. eigenvalues -- -0.39035 -0.37994 -0.36898 -0.36747 -0.35953 Alpha occ. eigenvalues -- -0.35910 -0.35605 -0.35008 -0.34601 -0.33818 Alpha occ. eigenvalues -- -0.32780 -0.32571 -0.31945 -0.30598 -0.30330 Alpha occ. eigenvalues -- -0.28330 -0.27348 -0.26472 -0.24972 -0.24484 Alpha occ. eigenvalues -- -0.24420 -0.19384 Alpha virt. eigenvalues -- -0.05867 -0.00197 0.00000 0.00270 0.00562 Alpha virt. eigenvalues -- 0.01869 0.03376 0.08404 0.09048 0.09765 Alpha virt. eigenvalues -- 0.10797 0.11012 0.11419 0.12110 0.12991 Alpha virt. eigenvalues -- 0.13664 0.14024 0.14682 0.15457 0.15647 Alpha virt. eigenvalues -- 0.16105 0.16389 0.16729 0.16798 0.17038 Alpha virt. eigenvalues -- 0.17498 0.17649 0.18051 0.19298 0.19614 Alpha virt. eigenvalues -- 0.20738 0.21832 0.23058 0.23312 0.24100 Alpha virt. eigenvalues -- 0.25591 0.26242 0.27676 0.27923 0.29637 Alpha virt. eigenvalues -- 0.30382 0.30665 0.31153 0.32809 0.33726 Alpha virt. eigenvalues -- 0.34129 0.35454 0.35940 0.36894 0.38636 Alpha virt. eigenvalues -- 0.39733 0.40350 0.44510 0.46703 0.47322 Alpha virt. eigenvalues -- 0.48780 0.49003 0.50642 0.50759 0.51666 Alpha virt. eigenvalues -- 0.52743 0.53078 0.53481 0.53531 0.54695 Alpha virt. eigenvalues -- 0.55117 0.55164 0.55601 0.55744 0.56709 Alpha virt. eigenvalues -- 0.57334 0.58168 0.58452 0.59155 0.59496 Alpha virt. eigenvalues -- 0.59917 0.60424 0.60860 0.61003 0.61236 Alpha virt. eigenvalues -- 0.61453 0.61673 0.61949 0.62336 0.62538 Alpha virt. eigenvalues -- 0.62798 0.63428 0.63708 0.64522 0.65265 Alpha virt. eigenvalues -- 0.66075 0.66886 0.68047 0.68521 0.69211 Alpha virt. eigenvalues -- 0.70159 0.71305 0.72692 0.73569 0.74503 Alpha virt. eigenvalues -- 0.75105 0.76832 0.77019 0.79455 0.79602 Alpha virt. eigenvalues -- 0.81027 0.81981 0.82604 0.83339 0.83791 Alpha virt. eigenvalues -- 0.83852 0.84277 0.84569 0.84985 0.85094 Alpha virt. eigenvalues -- 0.85378 0.85577 0.85819 0.86886 0.87676 Alpha virt. eigenvalues -- 0.88232 0.88556 0.89623 0.91089 0.91765 Alpha virt. eigenvalues -- 0.92002 0.92202 0.93214 0.93476 0.93909 Alpha virt. eigenvalues -- 0.94733 0.95692 0.96779 0.97197 0.98251 Alpha virt. eigenvalues -- 0.99559 1.00548 1.00702 1.01532 1.01828 Alpha virt. eigenvalues -- 1.02918 1.04735 1.05313 1.06535 1.07624 Alpha virt. eigenvalues -- 1.08309 1.08937 1.10761 1.11452 1.12187 Alpha virt. eigenvalues -- 1.12895 1.14078 1.15072 1.15680 1.16869 Alpha virt. eigenvalues -- 1.18153 1.18772 1.19323 1.20922 1.21820 Alpha virt. eigenvalues -- 1.22410 1.23658 1.24238 1.25062 1.28420 Alpha virt. eigenvalues -- 1.29370 1.31162 1.33364 1.35445 1.37671 Alpha virt. eigenvalues -- 1.39086 1.41327 1.42481 1.42622 1.43628 Alpha virt. eigenvalues -- 1.44040 1.44179 1.45581 1.46945 1.47280 Alpha virt. eigenvalues -- 1.48500 1.49634 1.50154 1.50403 1.51392 Alpha virt. eigenvalues -- 1.51729 1.51852 1.52473 1.53327 1.55262 Alpha virt. eigenvalues -- 1.56795 1.58938 1.60119 1.61747 1.61862 Alpha virt. eigenvalues -- 1.63478 1.65798 1.67165 1.70606 1.72164 Alpha virt. eigenvalues -- 1.73957 1.75570 1.77165 1.78549 1.78844 Alpha virt. eigenvalues -- 1.79858 1.81152 1.81793 1.81904 1.83406 Alpha virt. eigenvalues -- 1.83889 1.86225 1.86552 1.87042 1.89209 Alpha virt. eigenvalues -- 1.90020 1.90514 1.91251 1.92483 1.93333 Alpha virt. eigenvalues -- 1.95882 1.96442 1.97970 1.98579 1.99395 Alpha virt. eigenvalues -- 2.00035 2.01060 2.01711 2.01978 2.03635 Alpha virt. eigenvalues -- 2.04647 2.05354 2.06267 2.06889 2.07446 Alpha virt. eigenvalues -- 2.08973 2.09820 2.09932 2.11696 2.13143 Alpha virt. eigenvalues -- 2.13827 2.14310 2.14691 2.15035 2.15242 Alpha virt. eigenvalues -- 2.16313 2.16380 2.17733 2.18642 2.19525 Alpha virt. eigenvalues -- 2.21940 2.23822 2.25701 2.27258 2.28938 Alpha virt. eigenvalues -- 2.29160 2.29567 2.30565 2.30996 2.31860 Alpha virt. eigenvalues -- 2.32013 2.32627 2.33834 2.37509 2.39713 Alpha virt. eigenvalues -- 2.40492 2.43064 2.44416 2.47696 2.49474 Alpha virt. eigenvalues -- 2.51116 2.53456 2.53540 2.55220 2.57930 Alpha virt. eigenvalues -- 2.58663 2.59287 2.59949 2.61846 2.63598 Alpha virt. eigenvalues -- 2.64913 2.65313 2.66290 2.67016 2.69020 Alpha virt. eigenvalues -- 2.69553 2.70204 2.72060 2.73455 2.73671 Alpha virt. eigenvalues -- 2.75018 2.75944 2.76923 2.77317 2.77854 Alpha virt. eigenvalues -- 2.80323 2.87025 2.88793 2.93271 2.95241 Alpha virt. eigenvalues -- 2.96529 2.96995 2.97970 3.02053 3.07697 Alpha virt. eigenvalues -- 3.12941 3.15706 3.17520 3.20042 3.25160 Alpha virt. eigenvalues -- 3.41859 3.43509 3.99006 4.00574 4.08958 Alpha virt. eigenvalues -- 4.09553 4.10234 4.11954 4.12553 4.12834 Alpha virt. eigenvalues -- 4.13920 4.21538 4.23156 4.25553 4.26951 Alpha virt. eigenvalues -- 4.29977 4.32882 4.33906 4.34414 4.36009 Alpha virt. eigenvalues -- 4.40651 4.46122 4.52128 4.59397 4.62026 Alpha virt. eigenvalues -- 4.71843 4.73946 4.77927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.423221 0.319843 -0.027066 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-0.000291 -0.000015 15 H -0.000000 0.000000 -0.000001 -0.000002 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000000 0.000002 0.000004 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 0.000018 -0.000027 0.000001 -0.000000 20 C 0.000023 -0.000003 0.000134 -0.000008 -0.000244 0.000016 21 C 0.000003 -0.000001 -0.000051 0.000000 0.000004 0.000000 22 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 24 C -0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 25 C -0.000000 0.000000 0.000002 0.000001 -0.000009 -0.000001 26 H -0.000000 0.000000 0.000012 -0.000000 -0.000001 -0.000000 27 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000045 0.000034 -0.000002 -0.000000 -0.000024 0.000001 31 H 0.000004 -0.000018 -0.009938 0.000225 0.015752 -0.000549 32 C 0.004600 -0.005179 0.004004 -0.000061 -0.000017 0.000011 33 O 0.000734 0.005714 0.000095 -0.000000 0.000013 0.000000 34 O -0.032237 -0.030549 -0.000040 0.000000 -0.000000 -0.000000 35 C 0.378383 0.374587 0.000001 -0.000000 0.000000 0.000000 36 H -0.031168 -0.036574 -0.000000 -0.000000 -0.000000 -0.000000 37 H 0.540945 -0.030727 -0.000000 0.000000 0.000000 -0.000000 38 H -0.030727 0.547083 0.000000 -0.000000 0.000000 0.000000 39 C -0.000000 0.000000 4.385153 0.543842 0.244301 -0.019117 40 O 0.000000 -0.000000 0.543842 8.064120 -0.081946 0.003502 41 O 0.000000 0.000000 0.244301 -0.081946 8.261489 0.209106 42 C -0.000000 0.000000 -0.019117 0.003502 0.209106 4.892225 43 H -0.000000 -0.000000 0.004773 0.000749 -0.032770 0.377840 44 H 0.000000 -0.000000 -0.005464 0.006217 -0.031378 0.373143 45 H -0.000000 0.000000 -0.004760 0.005573 -0.030949 0.374314 46 H -0.000000 -0.000007 -0.030380 0.000331 0.001340 -0.000230 43 44 45 46 1 C -0.000033 -0.000191 0.000210 0.334410 2 C -0.000001 0.000019 -0.000142 -0.032957 3 C -0.000009 0.000001 0.000041 0.004204 4 C -0.000001 0.000001 0.000011 0.000718 5 H -0.000000 0.000000 0.000000 0.000011 6 C 0.000000 0.000000 -0.000007 0.004083 7 C -0.000001 -0.000001 0.000034 -0.026872 8 C 0.000000 -0.000002 0.000000 -0.003284 9 C 0.000000 -0.000000 -0.000000 -0.000120 10 C -0.000000 -0.000000 0.000000 -0.000015 11 C 0.000000 0.000000 -0.000000 -0.000010 12 C -0.000000 0.000000 -0.000000 -0.000105 13 C -0.000000 -0.000012 0.000001 0.005283 14 H -0.000000 0.000101 -0.000006 0.000370 15 H 0.000000 -0.000000 0.000000 0.000004 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000010 19 H 0.000000 -0.000000 -0.000000 -0.000128 20 C 0.000001 -0.000000 0.000001 -0.000153 21 C 0.000001 0.000000 -0.000001 -0.000000 22 C -0.000000 0.000000 -0.000000 -0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 24 C -0.000000 0.000000 0.000000 -0.000000 25 C 0.000000 -0.000000 0.000003 0.000001 26 H -0.000000 -0.000000 0.000001 0.000000 27 H 0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000005 31 H -0.000043 0.000035 0.000071 0.000455 32 C -0.000000 0.000001 -0.000001 -0.010505 33 O -0.000000 -0.000000 0.000000 0.020522 34 O 0.000000 -0.000000 -0.000000 0.000562 35 C -0.000000 0.000000 -0.000000 -0.000038 36 H -0.000000 0.000000 0.000000 -0.000003 37 H -0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 -0.000000 0.000000 -0.000007 39 C 0.004773 -0.005464 -0.004760 -0.030380 40 O 0.000749 0.006217 0.005573 0.000331 41 O -0.032770 -0.031378 -0.030949 0.001340 42 C 0.377840 0.373143 0.374314 -0.000230 43 H 0.545716 -0.031438 -0.031107 -0.000006 44 H -0.031438 0.555647 -0.037040 -0.000005 45 H -0.031107 -0.037040 0.548785 0.000002 46 H -0.000006 -0.000005 0.000002 0.527271 Mulliken charges: 1 1 C -0.310559 2 C -0.327012 3 C 0.110739 4 C -0.173922 5 H 0.134302 6 C -0.173277 7 C 0.110885 8 C 0.120304 9 C -0.174481 10 C -0.133628 11 C -0.125978 12 C -0.133833 13 C -0.170628 14 H 0.133579 15 H 0.129711 16 H 0.128166 17 H 0.128044 18 H 0.127710 19 H 0.135063 20 C 0.118354 21 C -0.176754 22 C -0.134883 23 C -0.127623 24 C -0.134217 25 C -0.178071 26 H 0.133136 27 H 0.130269 28 H 0.129173 29 H 0.129074 30 H 0.125449 31 H 0.200325 32 C 0.662395 33 O -0.480022 34 O -0.446419 35 C -0.222574 36 H 0.171264 37 H 0.169514 38 H 0.175780 39 C 0.655447 40 O -0.477381 41 O -0.456786 42 C -0.217554 43 H 0.166329 44 H 0.170369 45 H 0.174965 46 H 0.205256 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105303 2 C -0.126687 3 C 0.110739 4 C -0.039619 6 C -0.038215 7 C 0.110885 8 C 0.120304 9 C -0.046771 10 C -0.005584 11 C 0.002188 12 C -0.004122 13 C -0.037049 20 C 0.118354 21 C -0.051305 22 C -0.005809 23 C 0.001550 24 C -0.003948 25 C -0.044935 32 C 0.662395 33 O -0.480022 34 O -0.446419 35 C 0.293984 39 C 0.655447 40 O -0.477381 41 O -0.456786 42 C 0.294110 Electronic spatial extent (au): = 9621.8981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1209 Y= -0.7521 Z= 0.3750 Tot= 2.2813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.5900 YY= -137.3076 ZZ= -145.6841 XY= -2.6998 XZ= -1.9953 YZ= 7.5200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6039 YY= 2.8863 ZZ= -5.4902 XY= -2.6998 XZ= -1.9953 YZ= 7.5200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4371 YYY= -17.9421 ZZZ= -0.0945 XYY= -20.6580 XXY= -1.1710 XXZ= 10.2803 XZZ= -22.1164 YZZ= 10.9383 YYZ= 40.7271 XYZ= 38.1270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8041.8635 YYYY= -2314.8597 ZZZZ= -1380.4152 XXXY= -50.8728 XXXZ= 16.2100 YYYX= 20.7063 YYYZ= 47.3535 ZZZX= -1.5321 ZZZY= 17.6957 XXYY= -1953.0743 XXZZ= -1679.6004 YYZZ= -635.3430 XXYZ= 22.2436 YYXZ= -38.7709 ZZXY= -10.2535 N-N= 2.278867721503D+03 E-N=-7.236231780372D+03 KE= 1.140499295828D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C22H20O4\BESSELMAN\22-Apr-2 024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C22H20O4 trans is omer terphenyl synthesis\\0,1\C,0.0585866925,0.093788939,-0.2144631158 \C,-0.0081868906,0.2295005735,1.3261671666\C,1.3763275171,0.121639892, 1.9527120662\C,2.3982986459,0.6694968275,1.2486030572\H,3.3998326745,0 .6946104654,1.6688242604\C,2.203103425,1.2747367228,-0.0543478967\C,1. 0936037142,1.0473754266,-0.8003807847\C,0.8743497611,1.6667754573,-2.1 213012263\C,1.4102094541,2.9357684294,-2.4167008887\C,1.2177231927,3.5 276306575,-3.6620016477\C,0.4752928358,2.8714480376,-4.6462774726\C,-0 .0724124771,1.6184501842,-4.3673963211\C,0.1199590345,1.0252353786,-3. 12125311\H,-0.2887008773,0.0376079986,-2.9383036232\H,-0.6498626759,1. 0953338204,-5.1251654283\H,0.3192815372,3.3352672969,-5.6164842075\H,1 .6366148582,4.5110441665,-3.8594559637\H,1.9567362153,3.4749565828,-1. 648476122\H,3.0080636471,1.8868080097,-0.4514195896\C,1.560287979,-0.5 489217015,3.2546056158\C,0.5176559546,-0.6363672067,4.1967590268\C,0.7 048978351,-1.2697623033,5.4240930951\C,1.9368746869,-1.8418573083,5.74 35392548\C,2.9797789374,-1.7770086061,4.8164580323\C,2.7923645623,-1.1 462769286,3.5898377572\H,3.6016432813,-1.1418335111,2.8659232482\H,3.9 399311887,-2.2333652014,5.0431140741\H,2.0806194172,-2.3401749225,6.69 83477289\H,-0.1166849887,-1.3129823834,6.1345164153\H,-0.442214202,-0. 1786983503,3.9831368311\H,-0.6465629294,-0.579962624,1.6948345633\C,-0 .7738685676,1.5232908331,1.660103178\O,-1.7443953233,1.9046645668,1.04 16666461\O,-0.2857943521,2.1581687625,2.7408512192\C,-0.9890415858,3.3 531549627,3.1250848053\H,-2.0326034288,3.1262292592,3.3581777478\H,-0. 4679391714,3.7251371192,4.0072953864\H,-0.9566784883,4.0888575811,2.31 75829035\C,0.3186120503,-1.3557428427,-0.6468690092\O,1.0959784354,-1. 7090783731,-1.5046720644\O,-0.4852057342,-2.2134246875,0.0228115702\C, -0.3482696986,-3.59779285,-0.3400528328\H,-1.0553624963,-4.1363160151, 0.2914021205\H,-0.5873759431,-3.7416502151,-1.3970154827\H,0.672630751 8,-3.9419283288,-0.1561447705\H,-0.9397434561,0.3525961063,-0.58618181 53\\Version=ES64L-G16RevC.01\State=1-A\HF=-1151.2773963\RMSD=5.849e-09 \RMSF=9.600e-06\Dipole=-0.0994491,-0.0554472,0.8902979\Quadrupole=-5.5 585002,5.0673744,0.4911258,4.2493708,1.1770514,-1.4644093\PG=C01 [X(C2 2H20O4)]\\@ The archive entry for this job was punched. LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 3 hours 36 minutes 6.8 seconds. Elapsed time: 0 days 3 hours 36 minutes 50.9 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 13:26:24 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.chk" ----------------------------------------- C22H20O4 trans isomer terphenyl synthesis ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0585866925,0.093788939,-0.2144631158 C,0,-0.0081868906,0.2295005735,1.3261671666 C,0,1.3763275171,0.121639892,1.9527120662 C,0,2.3982986459,0.6694968275,1.2486030572 H,0,3.3998326745,0.6946104654,1.6688242604 C,0,2.203103425,1.2747367228,-0.0543478967 C,0,1.0936037142,1.0473754266,-0.8003807847 C,0,0.8743497611,1.6667754573,-2.1213012263 C,0,1.4102094541,2.9357684294,-2.4167008887 C,0,1.2177231927,3.5276306575,-3.6620016477 C,0,0.4752928358,2.8714480376,-4.6462774726 C,0,-0.0724124771,1.6184501842,-4.3673963211 C,0,0.1199590345,1.0252353786,-3.12125311 H,0,-0.2887008773,0.0376079986,-2.9383036232 H,0,-0.6498626759,1.0953338204,-5.1251654283 H,0,0.3192815372,3.3352672969,-5.6164842075 H,0,1.6366148582,4.5110441665,-3.8594559637 H,0,1.9567362153,3.4749565828,-1.648476122 H,0,3.0080636471,1.8868080097,-0.4514195896 C,0,1.560287979,-0.5489217015,3.2546056158 C,0,0.5176559546,-0.6363672067,4.1967590268 C,0,0.7048978351,-1.2697623033,5.4240930951 C,0,1.9368746869,-1.8418573083,5.7435392548 C,0,2.9797789374,-1.7770086061,4.8164580323 C,0,2.7923645623,-1.1462769286,3.5898377572 H,0,3.6016432813,-1.1418335111,2.8659232482 H,0,3.9399311887,-2.2333652014,5.0431140741 H,0,2.0806194172,-2.3401749225,6.6983477289 H,0,-0.1166849887,-1.3129823834,6.1345164153 H,0,-0.442214202,-0.1786983503,3.9831368311 H,0,-0.6465629294,-0.579962624,1.6948345633 C,0,-0.7738685676,1.5232908331,1.660103178 O,0,-1.7443953233,1.9046645668,1.0416666461 O,0,-0.2857943521,2.1581687625,2.7408512192 C,0,-0.9890415858,3.3531549627,3.1250848053 H,0,-2.0326034288,3.1262292592,3.3581777478 H,0,-0.4679391714,3.7251371192,4.0072953864 H,0,-0.9566784883,4.0888575811,2.3175829035 C,0,0.3186120503,-1.3557428427,-0.6468690092 O,0,1.0959784354,-1.7090783731,-1.5046720644 O,0,-0.4852057342,-2.2134246875,0.0228115702 C,0,-0.3482696986,-3.59779285,-0.3400528328 H,0,-1.0553624963,-4.1363160151,0.2914021205 H,0,-0.5873759431,-3.7416502151,-1.3970154827 H,0,0.6726307518,-3.9419283288,-0.1561447705 H,0,-0.9397434561,0.3525961063,-0.5861818153 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.548 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5244 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.5348 calculate D2E/DX2 analytically ! ! R4 R(1,46) 1.0963 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5235 calculate D2E/DX2 analytically ! ! R6 R(2,31) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(2,32) 1.54 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3566 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.4759 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.4499 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3562 calculate D2E/DX2 analytically ! ! R13 R(6,19) 1.0864 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4753 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4088 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.4073 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3922 calculate D2E/DX2 analytically ! ! R18 R(9,18) 1.0861 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3966 calculate D2E/DX2 analytically ! ! R20 R(10,17) 1.087 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3956 calculate D2E/DX2 analytically ! ! R22 R(11,16) 1.0866 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3935 calculate D2E/DX2 analytically ! ! R24 R(12,15) 1.0869 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.0844 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.408 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.4097 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3938 calculate D2E/DX2 analytically ! ! R29 R(21,30) 1.0846 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.3954 calculate D2E/DX2 analytically ! ! R31 R(22,29) 1.087 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.3969 calculate D2E/DX2 analytically ! ! R33 R(23,28) 1.0866 calculate D2E/DX2 analytically ! ! R34 R(24,25) 1.392 calculate D2E/DX2 analytically ! ! R35 R(24,27) 1.087 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.0858 calculate D2E/DX2 analytically ! ! R37 R(32,33) 1.2124 calculate D2E/DX2 analytically ! ! R38 R(32,34) 1.3451 calculate D2E/DX2 analytically ! ! R39 R(34,35) 1.4388 calculate D2E/DX2 analytically ! ! R40 R(35,36) 1.0931 calculate D2E/DX2 analytically ! ! R41 R(35,37) 1.0901 calculate D2E/DX2 analytically ! ! R42 R(35,38) 1.0929 calculate D2E/DX2 analytically ! ! R43 R(39,40) 1.2104 calculate D2E/DX2 analytically ! ! R44 R(39,41) 1.3529 calculate D2E/DX2 analytically ! ! R45 R(41,42) 1.4377 calculate D2E/DX2 analytically ! ! R46 R(42,43) 1.0903 calculate D2E/DX2 analytically ! ! R47 R(42,44) 1.0932 calculate D2E/DX2 analytically ! ! R48 R(42,45) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.9136 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 111.7453 calculate D2E/DX2 analytically ! ! A3 A(2,1,46) 106.1096 calculate D2E/DX2 analytically ! ! A4 A(7,1,39) 111.5591 calculate D2E/DX2 analytically ! ! A5 A(7,1,46) 109.8948 calculate D2E/DX2 analytically ! ! A6 A(39,1,46) 106.3623 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3386 calculate D2E/DX2 analytically ! ! A8 A(1,2,31) 107.1849 calculate D2E/DX2 analytically ! ! A9 A(1,2,32) 108.1133 calculate D2E/DX2 analytically ! ! A10 A(3,2,31) 109.8194 calculate D2E/DX2 analytically ! ! A11 A(3,2,32) 114.9692 calculate D2E/DX2 analytically ! ! A12 A(31,2,32) 104.9642 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.2677 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 120.5432 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 123.1891 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.2026 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 122.249 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 117.5206 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 122.3109 calculate D2E/DX2 analytically ! ! A20 A(4,6,19) 117.6387 calculate D2E/DX2 analytically ! ! A21 A(7,6,19) 119.9711 calculate D2E/DX2 analytically ! ! A22 A(1,7,6) 116.6726 calculate D2E/DX2 analytically ! ! A23 A(1,7,8) 120.3879 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 122.9374 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.6228 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 121.6311 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 117.7439 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.1924 calculate D2E/DX2 analytically ! ! A29 A(8,9,18) 119.3582 calculate D2E/DX2 analytically ! ! A30 A(10,9,18) 119.4214 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 120.2755 calculate D2E/DX2 analytically ! ! A32 A(9,10,17) 119.5927 calculate D2E/DX2 analytically ! ! A33 A(11,10,17) 120.1256 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 119.315 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 120.3326 calculate D2E/DX2 analytically ! ! A36 A(12,11,16) 120.3507 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 120.4458 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 120.086 calculate D2E/DX2 analytically ! ! A39 A(13,12,15) 119.4676 calculate D2E/DX2 analytically ! ! A40 A(8,13,12) 121.0205 calculate D2E/DX2 analytically ! ! A41 A(8,13,14) 119.8228 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 119.1156 calculate D2E/DX2 analytically ! ! A43 A(3,20,21) 121.7467 calculate D2E/DX2 analytically ! ! A44 A(3,20,25) 120.7449 calculate D2E/DX2 analytically ! ! A45 A(21,20,25) 117.5015 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 121.1976 calculate D2E/DX2 analytically ! ! A47 A(20,21,30) 119.824 calculate D2E/DX2 analytically ! ! A48 A(22,21,30) 118.952 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 120.4324 calculate D2E/DX2 analytically ! ! A50 A(21,22,29) 119.4753 calculate D2E/DX2 analytically ! ! A51 A(23,22,29) 120.0921 calculate D2E/DX2 analytically ! ! A52 A(22,23,24) 119.2214 calculate D2E/DX2 analytically ! ! A53 A(22,23,28) 120.3974 calculate D2E/DX2 analytically ! ! A54 A(24,23,28) 120.3786 calculate D2E/DX2 analytically ! ! A55 A(23,24,25) 120.3548 calculate D2E/DX2 analytically ! ! A56 A(23,24,27) 120.1056 calculate D2E/DX2 analytically ! ! A57 A(25,24,27) 119.5328 calculate D2E/DX2 analytically ! ! A58 A(20,25,24) 121.2818 calculate D2E/DX2 analytically ! ! A59 A(20,25,26) 119.415 calculate D2E/DX2 analytically ! ! A60 A(24,25,26) 119.2757 calculate D2E/DX2 analytically ! ! A61 A(2,32,33) 123.4819 calculate D2E/DX2 analytically ! ! A62 A(2,32,34) 112.9758 calculate D2E/DX2 analytically ! ! A63 A(33,32,34) 123.4942 calculate D2E/DX2 analytically ! ! A64 A(32,34,35) 115.4181 calculate D2E/DX2 analytically ! ! A65 A(34,35,36) 110.5576 calculate D2E/DX2 analytically ! ! A66 A(34,35,37) 105.4201 calculate D2E/DX2 analytically ! ! A67 A(34,35,38) 110.323 calculate D2E/DX2 analytically ! ! A68 A(36,35,37) 110.7721 calculate D2E/DX2 analytically ! ! A69 A(36,35,38) 109.001 calculate D2E/DX2 analytically ! ! A70 A(37,35,38) 110.7393 calculate D2E/DX2 analytically ! ! A71 A(1,39,40) 125.7447 calculate D2E/DX2 analytically ! ! A72 A(1,39,41) 111.0157 calculate D2E/DX2 analytically ! ! A73 A(40,39,41) 123.1859 calculate D2E/DX2 analytically ! ! A74 A(39,41,42) 115.4004 calculate D2E/DX2 analytically ! ! A75 A(41,42,43) 105.5253 calculate D2E/DX2 analytically ! ! A76 A(41,42,44) 110.4824 calculate D2E/DX2 analytically ! ! A77 A(41,42,45) 110.469 calculate D2E/DX2 analytically ! ! A78 A(43,42,44) 110.6787 calculate D2E/DX2 analytically ! ! A79 A(43,42,45) 110.6597 calculate D2E/DX2 analytically ! ! A80 A(44,42,45) 109.0002 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -51.2547 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,31) -171.3763 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,32) 75.9466 calculate D2E/DX2 analytically ! ! D4 D(39,1,2,3) 73.9104 calculate D2E/DX2 analytically ! ! D5 D(39,1,2,31) -46.2112 calculate D2E/DX2 analytically ! ! D6 D(39,1,2,32) -158.8883 calculate D2E/DX2 analytically ! ! D7 D(46,1,2,3) -170.5657 calculate D2E/DX2 analytically ! ! D8 D(46,1,2,31) 69.3126 calculate D2E/DX2 analytically ! ! D9 D(46,1,2,32) -43.3644 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) 34.5972 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -145.9044 calculate D2E/DX2 analytically ! ! D12 D(39,1,7,6) -90.6727 calculate D2E/DX2 analytically ! ! D13 D(39,1,7,8) 88.8258 calculate D2E/DX2 analytically ! ! D14 D(46,1,7,6) 151.6099 calculate D2E/DX2 analytically ! ! D15 D(46,1,7,8) -28.8916 calculate D2E/DX2 analytically ! ! D16 D(2,1,39,40) -135.9897 calculate D2E/DX2 analytically ! ! D17 D(2,1,39,41) 46.6168 calculate D2E/DX2 analytically ! ! D18 D(7,1,39,40) -11.183 calculate D2E/DX2 analytically ! ! D19 D(7,1,39,41) 171.4235 calculate D2E/DX2 analytically ! ! D20 D(46,1,39,40) 108.6411 calculate D2E/DX2 analytically ! ! D21 D(46,1,39,41) -68.7524 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 36.1241 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,20) -143.8461 calculate D2E/DX2 analytically ! ! D24 D(31,2,3,4) 154.677 calculate D2E/DX2 analytically ! ! D25 D(31,2,3,20) -25.2933 calculate D2E/DX2 analytically ! ! D26 D(32,2,3,4) -87.25 calculate D2E/DX2 analytically ! ! D27 D(32,2,3,20) 92.7798 calculate D2E/DX2 analytically ! ! D28 D(1,2,32,33) 38.8842 calculate D2E/DX2 analytically ! ! D29 D(1,2,32,34) -143.5643 calculate D2E/DX2 analytically ! ! D30 D(3,2,32,33) 163.9588 calculate D2E/DX2 analytically ! ! D31 D(3,2,32,34) -18.4898 calculate D2E/DX2 analytically ! ! D32 D(31,2,32,33) -75.2705 calculate D2E/DX2 analytically ! ! D33 D(31,2,32,34) 102.2809 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 175.4546 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,6) -2.5774 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,5) -4.576 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,6) 177.3919 calculate D2E/DX2 analytically ! ! D38 D(2,3,20,21) -25.5509 calculate D2E/DX2 analytically ! ! D39 D(2,3,20,25) 153.4727 calculate D2E/DX2 analytically ! ! D40 D(4,3,20,21) 154.4809 calculate D2E/DX2 analytically ! ! D41 D(4,3,20,25) -26.4955 calculate D2E/DX2 analytically ! ! D42 D(3,4,6,7) -16.956 calculate D2E/DX2 analytically ! ! D43 D(3,4,6,19) 166.2874 calculate D2E/DX2 analytically ! ! D44 D(5,4,6,7) 164.9618 calculate D2E/DX2 analytically ! ! D45 D(5,4,6,19) -11.7948 calculate D2E/DX2 analytically ! ! D46 D(4,6,7,1) -1.1708 calculate D2E/DX2 analytically ! ! D47 D(4,6,7,8) 179.3447 calculate D2E/DX2 analytically ! ! D48 D(19,6,7,1) 175.5122 calculate D2E/DX2 analytically ! ! D49 D(19,6,7,8) -3.9723 calculate D2E/DX2 analytically ! ! D50 D(1,7,8,9) 150.272 calculate D2E/DX2 analytically ! ! D51 D(1,7,8,13) -29.1735 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,9) -30.262 calculate D2E/DX2 analytically ! ! D53 D(6,7,8,13) 150.2925 calculate D2E/DX2 analytically ! ! D54 D(7,8,9,10) 179.5936 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,18) -2.3421 calculate D2E/DX2 analytically ! ! D56 D(13,8,9,10) -0.9399 calculate D2E/DX2 analytically ! ! D57 D(13,8,9,18) 177.1244 calculate D2E/DX2 analytically ! ! D58 D(7,8,13,12) -179.6112 calculate D2E/DX2 analytically ! ! D59 D(7,8,13,14) -1.9637 calculate D2E/DX2 analytically ! ! D60 D(9,8,13,12) 0.928 calculate D2E/DX2 analytically ! ! D61 D(9,8,13,14) 178.5755 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,11) 0.4436 calculate D2E/DX2 analytically ! ! D63 D(8,9,10,17) 179.5457 calculate D2E/DX2 analytically ! ! D64 D(18,9,10,11) -177.6195 calculate D2E/DX2 analytically ! ! D65 D(18,9,10,17) 1.4827 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,12) 0.0933 calculate D2E/DX2 analytically ! ! D67 D(9,10,11,16) 179.6198 calculate D2E/DX2 analytically ! ! D68 D(17,10,11,12) -179.0041 calculate D2E/DX2 analytically ! ! D69 D(17,10,11,16) 0.5225 calculate D2E/DX2 analytically ! ! D70 D(10,11,12,13) -0.1036 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,15) -179.8183 calculate D2E/DX2 analytically ! ! D72 D(16,11,12,13) -179.6301 calculate D2E/DX2 analytically ! ! D73 D(16,11,12,15) 0.6552 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,8) -0.4225 calculate D2E/DX2 analytically ! ! D75 D(11,12,13,14) -178.0864 calculate D2E/DX2 analytically ! ! D76 D(15,12,13,8) 179.2939 calculate D2E/DX2 analytically ! ! D77 D(15,12,13,14) 1.6301 calculate D2E/DX2 analytically ! ! D78 D(3,20,21,22) -179.8569 calculate D2E/DX2 analytically ! ! D79 D(3,20,21,30) -1.7447 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,22) 1.0892 calculate D2E/DX2 analytically ! ! D81 D(25,20,21,30) 179.2014 calculate D2E/DX2 analytically ! ! D82 D(3,20,25,24) 179.7462 calculate D2E/DX2 analytically ! ! D83 D(3,20,25,26) -2.1764 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,24) -1.1899 calculate D2E/DX2 analytically ! ! D85 D(21,20,25,26) 176.8875 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,23) -0.3929 calculate D2E/DX2 analytically ! ! D87 D(20,21,22,29) 179.4317 calculate D2E/DX2 analytically ! ! D88 D(30,21,22,23) -178.5212 calculate D2E/DX2 analytically ! ! D89 D(30,21,22,29) 1.3034 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) -0.2433 calculate D2E/DX2 analytically ! ! D91 D(21,22,23,28) -179.6703 calculate D2E/DX2 analytically ! ! D92 D(29,22,23,24) 179.9331 calculate D2E/DX2 analytically ! ! D93 D(29,22,23,28) 0.5061 calculate D2E/DX2 analytically ! ! D94 D(22,23,24,25) 0.1444 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,27) -178.9051 calculate D2E/DX2 analytically ! ! D96 D(28,23,24,25) 179.5715 calculate D2E/DX2 analytically ! ! D97 D(28,23,24,27) 0.5219 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,20) 0.5932 calculate D2E/DX2 analytically ! ! D99 D(23,24,25,26) -177.4868 calculate D2E/DX2 analytically ! ! D100 D(27,24,25,20) 179.6482 calculate D2E/DX2 analytically ! ! D101 D(27,24,25,26) 1.5681 calculate D2E/DX2 analytically ! ! D102 D(2,32,34,35) -178.1499 calculate D2E/DX2 analytically ! ! D103 D(33,32,34,35) -0.5988 calculate D2E/DX2 analytically ! ! D104 D(32,34,35,36) 59.9263 calculate D2E/DX2 analytically ! ! D105 D(32,34,35,37) 179.6857 calculate D2E/DX2 analytically ! ! D106 D(32,34,35,38) -60.7183 calculate D2E/DX2 analytically ! ! D107 D(1,39,41,42) 178.181 calculate D2E/DX2 analytically ! ! D108 D(40,39,41,42) 0.7088 calculate D2E/DX2 analytically ! ! D109 D(39,41,42,43) 179.7229 calculate D2E/DX2 analytically ! ! D110 D(39,41,42,44) -60.6072 calculate D2E/DX2 analytically ! ! D111 D(39,41,42,45) 60.0829 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 0.058587 0.093789 -0.214463 2 6 0 -0.008187 0.229501 1.326167 3 6 0 1.376328 0.121640 1.952712 4 6 0 2.398299 0.669497 1.248603 5 1 0 3.399833 0.694610 1.668824 6 6 0 2.203103 1.274737 -0.054348 7 6 0 1.093604 1.047375 -0.800381 8 6 0 0.874350 1.666775 -2.121301 9 6 0 1.410209 2.935768 -2.416701 10 6 0 1.217723 3.527631 -3.662002 11 6 0 0.475293 2.871448 -4.646277 12 6 0 -0.072412 1.618450 -4.367396 13 6 0 0.119959 1.025235 -3.121253 14 1 0 -0.288701 0.037608 -2.938304 15 1 0 -0.649863 1.095334 -5.125165 16 1 0 0.319282 3.335267 -5.616484 17 1 0 1.636615 4.511044 -3.859456 18 1 0 1.956736 3.474957 -1.648476 19 1 0 3.008064 1.886808 -0.451420 20 6 0 1.560288 -0.548922 3.254606 21 6 0 0.517656 -0.636367 4.196759 22 6 0 0.704898 -1.269762 5.424093 23 6 0 1.936875 -1.841857 5.743539 24 6 0 2.979779 -1.777009 4.816458 25 6 0 2.792365 -1.146277 3.589838 26 1 0 3.601643 -1.141834 2.865923 27 1 0 3.939931 -2.233365 5.043114 28 1 0 2.080619 -2.340175 6.698348 29 1 0 -0.116685 -1.312982 6.134516 30 1 0 -0.442214 -0.178698 3.983137 31 1 0 -0.646563 -0.579963 1.694835 32 6 0 -0.773869 1.523291 1.660103 33 8 0 -1.744395 1.904665 1.041667 34 8 0 -0.285794 2.158169 2.740851 35 6 0 -0.989042 3.353155 3.125085 36 1 0 -2.032603 3.126229 3.358178 37 1 0 -0.467939 3.725137 4.007295 38 1 0 -0.956678 4.088858 2.317583 39 6 0 0.318612 -1.355743 -0.646869 40 8 0 1.095978 -1.709078 -1.504672 41 8 0 -0.485206 -2.213425 0.022812 42 6 0 -0.348270 -3.597793 -0.340053 43 1 0 -1.055362 -4.136316 0.291402 44 1 0 -0.587376 -3.741650 -1.397015 45 1 0 0.672631 -3.941928 -0.156145 46 1 0 -0.939743 0.352596 -0.586182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548037 0.000000 3 C 2.536506 1.523507 0.000000 4 C 2.818910 2.447608 1.356592 0.000000 5 H 3.882226 3.456637 2.122136 1.086410 0.000000 6 C 2.453411 2.808584 2.457942 1.449861 2.176702 7 C 1.524430 2.530824 2.918294 2.458324 3.397074 8 C 2.603034 3.837925 4.386002 3.830567 4.657061 9 C 3.841039 4.831645 5.197330 4.421172 5.066844 10 C 5.002038 6.104289 6.568937 5.803165 6.419136 11 C 5.246905 6.548567 7.205551 6.579982 7.291918 12 C 4.425902 5.860885 6.654552 6.208412 7.024665 13 C 3.052996 4.519863 5.304721 4.940954 5.814785 14 H 2.746465 4.277993 5.167341 5.014921 5.938229 15 H 5.061619 6.540727 7.426296 7.077962 7.919527 16 H 6.305313 7.612715 8.290807 7.652324 8.338980 17 H 5.940395 6.922982 7.288067 6.436607 6.945213 18 H 4.134206 4.821038 4.954812 4.056926 4.562602 19 H 3.459838 3.873532 3.399740 2.178012 2.463788 20 C 3.834400 2.604790 1.475948 2.492158 2.728553 21 C 4.494747 3.044098 2.519452 3.732790 4.058189 22 C 5.836977 4.421456 3.799645 4.905410 5.022298 23 C 6.540068 5.252329 4.305799 5.169552 5.017690 24 C 6.110926 5.013596 3.791697 4.364985 4.024046 25 C 4.846030 3.854874 2.508576 2.988930 2.729135 26 H 4.854770 4.157196 2.717048 2.710107 2.201431 27 H 6.937045 5.955589 4.654965 5.020115 4.500064 28 H 7.602615 6.310837 5.392367 6.233680 6.020494 29 H 6.505326 5.050866 4.666339 5.841876 6.028162 30 H 4.236142 2.722957 2.742248 4.033066 4.569468 31 H 2.143967 1.094838 2.156579 3.321363 4.242467 32 C 2.500091 1.540024 2.583329 3.310731 4.255181 33 O 2.847433 2.429307 3.707842 4.327860 5.321714 34 O 3.621346 2.407936 2.744315 3.412815 4.107930 35 C 4.782632 3.735692 4.172783 4.711399 5.333926 36 H 5.131523 4.076563 4.756438 5.488054 6.186926 37 H 5.593493 4.429367 4.539584 5.016238 5.441709 38 H 4.837623 4.095995 4.616802 4.908219 5.560665 39 C 1.534839 2.551993 3.171631 3.466916 4.365811 40 O 2.447683 3.604292 3.922197 3.864477 4.599624 41 O 2.382277 2.809656 3.555608 4.257746 5.124407 42 C 3.716057 4.188093 4.697360 5.317634 6.042233 43 H 4.403473 4.607350 5.177186 5.994985 6.714455 44 H 4.065254 4.849868 5.477391 5.947417 6.706535 45 H 4.082581 4.479016 4.631960 5.120204 5.680285 46 H 1.096275 2.130734 3.444344 3.822223 4.902443 6 7 8 9 10 6 C 0.000000 7 C 1.356189 0.000000 8 C 2.488288 1.475317 0.000000 9 C 2.994732 2.505745 1.408811 0.000000 10 C 4.365967 3.788924 2.440173 1.392166 0.000000 11 C 5.159519 4.301217 2.825949 2.418516 1.396631 12 C 4.888609 3.795961 2.437958 2.781853 2.409772 13 C 3.715865 2.516927 1.407332 2.410659 2.785584 14 H 4.007091 2.738815 2.162028 3.399662 3.869536 15 H 5.821064 4.663232 3.416573 3.868705 3.397763 16 H 6.223498 5.387845 3.912578 3.404165 2.159677 17 H 5.027270 4.652935 3.419370 2.148091 1.086996 18 H 2.728170 2.712455 2.159778 1.086087 2.145507 19 H 1.086397 2.119334 2.718392 2.741493 4.025600 20 C 3.832508 4.382793 5.854930 6.658026 8.035862 21 C 4.956305 5.304537 6.734210 7.569323 8.921272 22 C 6.223537 6.653142 8.098453 8.925357 10.287618 23 C 6.587832 7.202893 8.677279 9.470618 10.854160 24 C 5.800097 6.563816 8.026518 8.774532 10.155211 25 C 4.414592 5.193450 6.648996 7.392696 8.770067 26 H 4.040261 4.952240 6.340254 7.023912 8.372621 27 H 6.427089 7.280884 8.714226 9.421692 10.787888 28 H 7.660384 8.287378 9.762015 10.553158 11.937863 29 H 7.097869 7.424883 8.832872 9.669881 11.008358 30 H 5.040978 5.171463 6.511780 7.354543 8.656813 31 H 3.823630 3.450001 4.682296 5.787521 7.003112 32 C 3.444341 3.125369 4.127497 4.835868 6.025663 33 O 4.144973 3.490318 4.113245 4.793226 5.790739 34 O 3.845543 3.959410 5.022741 5.484654 6.718074 35 C 4.961694 5.006327 5.817273 6.053264 7.138963 36 H 5.745831 5.602536 6.372211 6.725954 7.746526 37 H 5.443884 5.720365 6.602900 6.739308 7.854845 38 H 4.850727 4.814143 5.377996 5.417122 6.387365 39 C 3.289652 2.529655 3.408579 4.768748 5.809196 40 O 3.497473 2.845008 3.438857 4.743958 5.664981 41 O 4.404569 3.715253 4.636978 6.004832 7.031183 42 C 5.507511 4.885539 5.690635 7.077580 8.016192 43 H 6.325870 5.716704 6.574253 7.964122 8.918094 44 H 5.895224 5.110424 5.649097 7.044006 7.825023 45 H 5.437491 5.048308 5.946435 7.277146 8.269369 46 H 3.318234 2.159421 2.715620 3.942824 4.918961 11 12 13 14 15 11 C 0.000000 12 C 1.395622 0.000000 13 C 2.420839 1.393479 0.000000 14 H 3.395808 2.141996 1.084381 0.000000 15 H 2.156360 1.086882 2.147837 2.455929 0.000000 16 H 1.086632 2.158959 3.406194 4.291486 2.489566 17 H 2.157784 3.397923 3.872474 4.956510 4.300823 18 H 3.397898 3.867375 3.397640 4.303604 4.954224 19 H 4.998127 4.989611 4.026347 4.524687 5.987550 20 C 8.677563 8.090620 6.723399 6.489600 8.820936 21 C 9.513457 8.875649 7.514811 7.212044 9.553019 22 C 10.891038 10.238127 8.867475 8.522097 10.895683 23 C 11.502163 10.873913 9.492415 9.157509 11.551928 24 C 10.836234 10.256130 8.890354 8.608840 10.966336 25 C 9.452224 8.897653 7.542941 7.315133 9.634575 26 H 9.072687 8.569642 7.257038 7.086248 9.324040 27 H 11.486825 10.931289 9.584756 9.313521 11.642180 28 H 12.587240 11.948094 10.563841 10.204537 12.611650 29 H 11.579526 10.903459 9.549478 9.174407 11.526695 30 H 9.198478 8.549731 7.227576 6.926521 9.199318 31 H 7.306196 6.474049 5.134094 4.687796 7.022751 32 C 6.568742 6.068925 4.889617 4.856746 6.799882 33 O 6.181779 5.668810 4.645332 4.630887 6.315286 34 O 7.460408 7.131901 5.984350 6.062144 7.945841 35 C 7.922777 7.745107 6.757650 6.946079 8.560340 36 H 8.392006 8.111735 7.143579 7.226787 8.831966 37 H 8.746588 8.644653 7.645345 7.865834 9.505304 38 H 7.213042 7.181489 6.334498 6.669570 8.028065 39 C 5.821422 4.779231 3.439636 2.749714 5.196235 40 O 5.588932 4.542331 3.323014 2.650198 4.901088 41 O 6.969855 5.841882 4.554150 3.724777 6.121819 42 C 7.814915 6.595816 5.415413 4.468847 6.709225 43 H 8.708177 7.469132 6.298350 5.332955 7.541472 44 H 7.444464 6.149718 5.118253 4.092379 6.107325 45 H 8.162250 7.014808 5.811199 4.949876 7.198206 46 H 4.983103 4.080715 2.828781 2.460803 4.608477 16 17 18 19 20 16 H 0.000000 17 H 2.490977 0.000000 18 H 4.294864 2.462598 0.000000 19 H 6.000456 4.514665 2.249544 0.000000 20 C 9.763363 8.730347 6.355232 4.665132 0.000000 21 C 10.588342 9.625514 7.289767 5.845862 1.407971 22 C 11.968682 10.975887 8.608176 7.056214 2.440897 23 C 12.588461 11.518117 9.105537 7.309440 2.829892 24 C 11.918888 10.798851 8.391968 6.416766 2.441830 25 C 10.533601 9.425127 7.035198 5.057459 1.409690 26 H 10.137533 9.002616 6.663353 4.530979 2.160960 27 H 12.559690 11.403862 9.016395 6.930664 3.420353 28 H 13.673626 12.593791 10.173523 8.357434 3.916464 29 H 12.644458 11.699266 9.370080 7.960984 3.419052 30 H 10.250881 9.371311 7.128760 5.986320 2.162831 31 H 8.349686 7.872826 5.864918 4.903841 2.702599 32 C 7.578058 6.723290 4.712950 4.346687 3.504966 33 O 7.115923 6.499650 4.837464 4.981515 4.673127 34 O 8.461485 7.266067 5.101869 4.594968 3.316670 35 C 8.838951 7.551065 5.610644 5.560432 4.662838 36 H 9.280066 8.214324 6.411164 6.438752 5.140655 37 H 9.663791 8.181233 6.158684 5.944930 4.790389 38 H 8.071270 6.712617 4.959283 5.313716 5.359303 39 C 6.833934 6.817407 5.198300 4.217284 4.173035 40 O 6.554058 6.672872 5.256977 4.206639 4.920597 41 O 7.952159 8.049385 6.412017 5.407378 4.171224 42 C 8.738059 9.059757 7.553066 6.431036 5.085251 43 H 9.623789 9.962590 8.412332 7.303509 5.337752 44 H 8.289071 8.894758 7.656053 6.745434 6.036850 45 H 9.104820 9.278821 7.673732 6.286144 4.892203 46 H 5.982091 5.885969 4.389442 4.237588 4.670604 21 22 23 24 25 21 C 0.000000 22 C 1.393771 0.000000 23 C 2.420727 1.395387 0.000000 24 C 2.783368 2.408652 1.396902 0.000000 25 C 2.408871 2.781593 2.419530 1.391957 0.000000 26 H 3.396704 3.866747 3.397376 2.143536 1.085820 27 H 3.870231 3.396927 2.157802 1.086981 2.147250 28 H 3.406429 2.159194 1.086574 2.160359 3.405115 29 H 2.148278 1.086999 2.156311 3.397159 3.868559 30 H 1.084641 2.140711 3.394875 3.867694 3.399028 31 H 2.760111 4.026120 4.965736 4.932323 3.967111 32 C 3.573063 4.914826 5.945318 5.911381 4.854739 33 O 4.639863 5.939839 7.049523 7.079660 6.031883 34 O 3.251866 4.464523 5.473262 5.518853 4.595128 35 C 4.397148 5.433805 6.511946 6.703048 5.895754 36 H 4.622140 5.575541 6.791803 7.161864 6.448898 37 H 4.475490 5.322770 6.307860 6.543326 5.876608 38 H 5.294593 6.412959 7.435268 7.493228 6.563581 39 C 4.900801 6.083847 6.610023 6.091569 4.910500 40 O 5.830221 6.953685 7.298034 6.596211 5.398935 41 O 4.573257 5.610765 6.223444 5.930904 4.960337 42 C 5.486577 6.305098 6.731663 6.401622 5.596209 43 H 5.475020 6.136788 6.629014 6.505754 5.884302 44 H 6.492626 7.369377 7.808238 7.429109 6.559521 45 H 5.467954 6.187129 6.388653 5.893775 5.132380 46 H 5.096919 6.438967 7.290811 7.006168 5.797792 26 27 28 29 30 26 H 0.000000 27 H 2.458870 0.000000 28 H 4.293834 2.491635 0.000000 29 H 4.953681 4.300511 2.490216 0.000000 30 H 4.304484 4.954635 4.290576 2.453773 0.000000 31 H 4.442342 5.914444 5.964144 4.530879 2.332188 32 C 5.263268 6.912101 6.961205 5.338231 2.898835 33 O 6.417881 8.089897 8.040363 6.240177 3.832535 34 O 5.100768 6.514809 6.441800 4.857412 2.651167 35 C 6.430122 7.693037 7.389522 5.620545 3.675495 36 H 7.085436 8.199722 7.612944 5.575428 3.720545 37 H 6.446056 7.483715 7.108089 5.480064 3.903995 38 H 6.959821 8.448420 8.351571 6.667417 4.609857 39 C 4.812874 6.801476 7.617479 6.795476 4.837483 40 O 5.069736 7.157964 8.285972 7.744975 5.901199 41 O 5.092536 6.692210 7.152783 6.188662 4.452655 42 C 5.649056 7.016325 7.551171 6.869792 5.512622 43 H 6.105963 7.152129 7.355913 6.557005 5.446797 44 H 6.517636 8.015404 8.638127 7.927418 6.454590 45 H 5.054952 6.373910 7.178587 6.863439 5.704247 46 H 5.896994 7.885898 8.332945 6.972759 4.626930 31 32 33 34 35 31 H 0.000000 32 C 2.107389 0.000000 33 O 2.793785 1.212366 0.000000 34 O 2.953247 1.345103 2.253666 0.000000 35 C 4.199086 2.353906 2.647511 1.438813 0.000000 36 H 4.292281 2.652788 2.634674 2.090353 1.093091 37 H 4.890119 3.232805 3.706537 2.022980 1.090052 38 H 4.720367 2.654775 2.649370 2.087295 1.092870 39 C 2.648957 3.847658 4.211580 4.918285 6.173436 40 O 3.814210 4.894930 5.254589 5.906722 7.169949 41 O 2.343053 4.089877 4.425187 5.151537 6.392555 42 C 3.651992 5.514278 5.842547 6.528933 7.793166 43 H 3.845047 5.829557 6.126264 6.797983 8.007892 44 H 4.422591 6.091006 6.258333 7.212542 8.423003 45 H 4.058227 5.937991 6.438899 6.820729 8.169814 46 H 2.481664 2.538471 2.388780 3.841470 4.772765 36 37 38 39 40 36 H 0.000000 37 H 1.796724 0.000000 38 H 1.779636 1.796187 0.000000 39 C 6.454199 6.935074 6.329140 0.000000 40 O 7.537608 7.896729 7.241484 1.210360 0.000000 41 O 6.483133 7.151428 6.723617 1.352854 2.255596 42 C 7.856613 8.516987 8.155844 2.359164 2.647533 43 H 7.943845 8.715238 8.471637 3.240331 3.707510 44 H 8.477518 9.218121 8.674761 2.660092 2.641329 45 H 8.344316 8.798808 8.559644 2.656030 2.642606 46 H 4.944225 5.718100 4.731996 2.122631 3.039455 41 42 43 44 45 41 O 0.000000 42 C 1.437671 0.000000 43 H 2.023544 1.090286 0.000000 44 H 2.088497 1.093177 1.795975 0.000000 45 H 2.088142 1.092927 1.795563 1.779744 0.000000 46 H 2.676180 4.001999 4.575353 4.188612 4.607344 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.755866 0.492942 0.588708 2 6 0 -0.614140 -0.218495 0.704288 3 6 0 -1.372094 -0.179795 -0.616727 4 6 0 -0.622787 -0.289411 -1.742278 5 1 0 -1.102902 -0.343725 -2.715327 6 6 0 0.823666 -0.380640 -1.702904 7 6 0 1.542436 -0.031941 -0.606990 8 6 0 3.013096 -0.132464 -0.546884 9 6 0 3.695737 -1.119074 -1.285364 10 6 0 5.083672 -1.219320 -1.243952 11 6 0 5.829836 -0.341067 -0.454974 12 6 0 5.169506 0.635561 0.291968 13 6 0 3.780310 0.736719 0.250917 14 1 0 3.291651 1.523260 0.815228 15 1 0 5.738004 1.327435 0.907949 16 1 0 6.912759 -0.422414 -0.417161 17 1 0 5.583196 -1.995255 -1.818375 18 1 0 3.126518 -1.833536 -1.872830 19 1 0 1.333890 -0.691899 -2.610123 20 6 0 -2.840267 -0.029609 -0.634968 21 6 0 -3.639945 -0.434723 0.450748 22 6 0 -5.025870 -0.290258 0.420106 23 6 0 -5.653584 0.270730 -0.692716 24 6 0 -4.876128 0.690968 -1.774519 25 6 0 -3.491818 0.548658 -1.743262 26 1 0 -2.901078 0.918577 -2.575843 27 1 0 -5.348518 1.146184 -2.641209 28 1 0 -6.733607 0.387985 -0.713799 29 1 0 -5.617032 -0.621061 1.270203 30 1 0 -3.179170 -0.896002 1.317555 31 1 0 -1.186741 0.305716 1.476299 32 6 0 -0.374736 -1.628544 1.275360 33 8 0 0.434022 -1.869137 2.145909 34 8 0 -1.192512 -2.555582 0.745128 35 6 0 -1.041957 -3.885905 1.272155 36 1 0 -1.236023 -3.896865 2.347826 37 1 0 -1.775134 -4.492843 0.740844 38 1 0 -0.029349 -4.254186 1.089508 39 6 0 0.601439 2.019091 0.536230 40 8 0 1.188826 2.763758 -0.215713 41 8 0 -0.250839 2.453671 1.492774 42 6 0 -0.433551 3.878330 1.554896 43 1 0 -1.143722 4.046425 2.364911 44 1 0 0.516368 4.377029 1.764635 45 1 0 -0.831521 4.254226 0.608951 46 1 0 1.294314 0.268755 1.516949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394401 0.1346850 0.1179138 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2278.8677215026 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133850/Gau-89415.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) = -1151.27739634 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 430 NBasis= 430 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 430 NOA= 92 NOB= 92 NVA= 338 NVB= 338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 47 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=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 6.70D+02 2.13D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 7.72D+01 1.46D+00. 138 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 7.65D-01 1.39D-01. 138 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 2.55D-03 4.19D-03. 138 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 3.25D-06 1.50D-04. 112 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 3.79D-09 3.98D-06. 13 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 3.53D-12 1.22D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 3.37D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 818 with 141 vectors. Isotropic polarizability for W= 0.000000 262.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19916 -19.19519 -19.13955 -19.13718 -10.31884 Alpha occ. eigenvalues -- -10.31603 -10.24374 -10.24203 -10.21538 -10.21237 Alpha occ. eigenvalues -- -10.20217 -10.20086 -10.20031 -10.19507 -10.19033 Alpha occ. eigenvalues -- -10.19018 -10.19009 -10.18945 -10.18895 -10.18886 Alpha occ. eigenvalues -- -10.18848 -10.18544 -10.18491 -10.18457 -10.18430 Alpha occ. eigenvalues -- -10.18318 -1.10781 -1.10363 -1.01808 -1.01512 Alpha occ. eigenvalues -- -0.87221 -0.85426 -0.84109 -0.78897 -0.77792 Alpha occ. eigenvalues -- -0.74667 -0.74558 -0.74162 -0.73829 -0.71790 Alpha occ. eigenvalues -- -0.70706 -0.65576 -0.63097 -0.60490 -0.60023 Alpha occ. eigenvalues -- -0.59074 -0.57668 -0.56729 -0.56256 -0.53350 Alpha occ. eigenvalues -- -0.53105 -0.51248 -0.49329 -0.49042 -0.48390 Alpha occ. eigenvalues -- -0.47966 -0.47270 -0.47053 -0.46784 -0.45491 Alpha occ. eigenvalues -- -0.44440 -0.44239 -0.43866 -0.43002 -0.42397 Alpha occ. eigenvalues -- -0.41773 -0.41730 -0.41424 -0.40862 -0.40492 Alpha occ. eigenvalues -- -0.39035 -0.37994 -0.36898 -0.36747 -0.35953 Alpha occ. eigenvalues -- -0.35910 -0.35605 -0.35008 -0.34601 -0.33818 Alpha occ. eigenvalues -- -0.32780 -0.32571 -0.31945 -0.30598 -0.30330 Alpha occ. eigenvalues -- -0.28330 -0.27348 -0.26472 -0.24972 -0.24484 Alpha occ. eigenvalues -- -0.24420 -0.19384 Alpha virt. eigenvalues -- -0.05867 -0.00197 0.00000 0.00270 0.00562 Alpha virt. eigenvalues -- 0.01869 0.03376 0.08404 0.09048 0.09765 Alpha virt. eigenvalues -- 0.10797 0.11012 0.11419 0.12110 0.12991 Alpha virt. eigenvalues -- 0.13664 0.14024 0.14682 0.15457 0.15647 Alpha virt. eigenvalues -- 0.16105 0.16389 0.16729 0.16798 0.17038 Alpha virt. eigenvalues -- 0.17498 0.17649 0.18051 0.19298 0.19614 Alpha virt. eigenvalues -- 0.20738 0.21832 0.23058 0.23312 0.24100 Alpha virt. eigenvalues -- 0.25591 0.26242 0.27676 0.27923 0.29637 Alpha virt. eigenvalues -- 0.30382 0.30665 0.31153 0.32809 0.33726 Alpha virt. eigenvalues -- 0.34129 0.35454 0.35940 0.36894 0.38636 Alpha virt. eigenvalues -- 0.39733 0.40350 0.44510 0.46703 0.47322 Alpha virt. eigenvalues -- 0.48780 0.49003 0.50642 0.50759 0.51666 Alpha virt. eigenvalues -- 0.52743 0.53078 0.53481 0.53531 0.54695 Alpha virt. eigenvalues -- 0.55117 0.55164 0.55601 0.55744 0.56709 Alpha virt. eigenvalues -- 0.57334 0.58168 0.58452 0.59155 0.59496 Alpha virt. eigenvalues -- 0.59917 0.60424 0.60860 0.61003 0.61236 Alpha virt. eigenvalues -- 0.61453 0.61673 0.61949 0.62336 0.62538 Alpha virt. eigenvalues -- 0.62798 0.63428 0.63708 0.64522 0.65265 Alpha virt. eigenvalues -- 0.66075 0.66886 0.68047 0.68521 0.69211 Alpha virt. eigenvalues -- 0.70159 0.71305 0.72692 0.73569 0.74503 Alpha virt. eigenvalues -- 0.75105 0.76832 0.77019 0.79455 0.79602 Alpha virt. eigenvalues -- 0.81027 0.81981 0.82604 0.83339 0.83791 Alpha virt. eigenvalues -- 0.83852 0.84277 0.84569 0.84985 0.85094 Alpha virt. eigenvalues -- 0.85378 0.85577 0.85819 0.86886 0.87676 Alpha virt. eigenvalues -- 0.88232 0.88556 0.89623 0.91089 0.91765 Alpha virt. eigenvalues -- 0.92002 0.92202 0.93214 0.93476 0.93909 Alpha virt. eigenvalues -- 0.94733 0.95692 0.96779 0.97197 0.98251 Alpha virt. eigenvalues -- 0.99559 1.00548 1.00702 1.01532 1.01828 Alpha virt. eigenvalues -- 1.02918 1.04735 1.05313 1.06535 1.07624 Alpha virt. eigenvalues -- 1.08309 1.08937 1.10761 1.11452 1.12187 Alpha virt. eigenvalues -- 1.12895 1.14078 1.15072 1.15680 1.16869 Alpha virt. eigenvalues -- 1.18153 1.18772 1.19323 1.20922 1.21820 Alpha virt. eigenvalues -- 1.22410 1.23658 1.24238 1.25062 1.28420 Alpha virt. eigenvalues -- 1.29370 1.31162 1.33364 1.35445 1.37671 Alpha virt. eigenvalues -- 1.39086 1.41327 1.42481 1.42622 1.43628 Alpha virt. eigenvalues -- 1.44040 1.44179 1.45581 1.46945 1.47280 Alpha virt. eigenvalues -- 1.48500 1.49634 1.50154 1.50403 1.51392 Alpha virt. eigenvalues -- 1.51729 1.51852 1.52473 1.53327 1.55262 Alpha virt. eigenvalues -- 1.56795 1.58938 1.60119 1.61747 1.61862 Alpha virt. eigenvalues -- 1.63478 1.65798 1.67165 1.70606 1.72164 Alpha virt. eigenvalues -- 1.73957 1.75570 1.77165 1.78549 1.78844 Alpha virt. eigenvalues -- 1.79858 1.81152 1.81793 1.81904 1.83406 Alpha virt. eigenvalues -- 1.83889 1.86225 1.86552 1.87042 1.89209 Alpha virt. eigenvalues -- 1.90020 1.90514 1.91251 1.92483 1.93333 Alpha virt. eigenvalues -- 1.95882 1.96442 1.97970 1.98579 1.99395 Alpha virt. eigenvalues -- 2.00035 2.01060 2.01711 2.01978 2.03635 Alpha virt. eigenvalues -- 2.04648 2.05354 2.06267 2.06889 2.07446 Alpha virt. eigenvalues -- 2.08973 2.09820 2.09932 2.11696 2.13143 Alpha virt. eigenvalues -- 2.13827 2.14310 2.14691 2.15035 2.15242 Alpha virt. eigenvalues -- 2.16313 2.16380 2.17733 2.18642 2.19525 Alpha virt. eigenvalues -- 2.21940 2.23823 2.25701 2.27258 2.28938 Alpha virt. eigenvalues -- 2.29160 2.29567 2.30565 2.30996 2.31860 Alpha virt. eigenvalues -- 2.32013 2.32627 2.33834 2.37509 2.39713 Alpha virt. eigenvalues -- 2.40492 2.43064 2.44416 2.47696 2.49474 Alpha virt. eigenvalues -- 2.51116 2.53456 2.53540 2.55220 2.57930 Alpha virt. eigenvalues -- 2.58663 2.59287 2.59949 2.61846 2.63598 Alpha virt. eigenvalues -- 2.64913 2.65313 2.66290 2.67016 2.69020 Alpha virt. eigenvalues -- 2.69553 2.70204 2.72060 2.73455 2.73671 Alpha virt. eigenvalues -- 2.75018 2.75944 2.76923 2.77317 2.77854 Alpha virt. eigenvalues -- 2.80323 2.87025 2.88793 2.93271 2.95241 Alpha virt. eigenvalues -- 2.96529 2.96995 2.97970 3.02053 3.07697 Alpha virt. eigenvalues -- 3.12941 3.15706 3.17520 3.20042 3.25160 Alpha virt. eigenvalues -- 3.41859 3.43509 3.99006 4.00574 4.08958 Alpha virt. eigenvalues -- 4.09553 4.10234 4.11954 4.12553 4.12834 Alpha virt. eigenvalues -- 4.13920 4.21538 4.23156 4.25553 4.26951 Alpha virt. eigenvalues -- 4.29977 4.32882 4.33906 4.34414 4.36009 Alpha virt. eigenvalues -- 4.40651 4.46122 4.52128 4.59397 4.62026 Alpha virt. eigenvalues -- 4.71843 4.73946 4.77927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.423222 0.319843 -0.027066 -0.021534 -0.000138 -0.066020 2 C 0.319843 5.435399 0.290653 -0.072772 0.007157 -0.020596 3 C -0.027066 0.290653 4.925694 0.591848 -0.043025 -0.016387 4 C -0.021534 -0.072772 0.591848 5.029884 0.352350 0.387363 5 H -0.000138 0.007157 -0.043025 0.352350 0.597674 -0.042944 6 C -0.066020 -0.020596 -0.016387 0.387363 -0.042944 5.020744 7 C 0.306826 -0.024249 -0.034793 -0.015978 0.004435 0.590609 8 C -0.033124 0.002752 0.000422 0.005418 -0.000138 -0.032071 9 C 0.005912 -0.000170 -0.000024 0.000448 0.000004 -0.018366 10 C -0.000146 0.000001 0.000000 -0.000005 0.000000 0.000403 11 C 0.000006 0.000000 -0.000000 0.000000 -0.000000 0.000010 12 C -0.000001 -0.000000 0.000000 0.000001 -0.000000 -0.000203 13 C -0.015280 0.000507 -0.000006 -0.000169 0.000002 0.006958 14 H 0.005508 0.000220 -0.000013 0.000015 0.000000 -0.000048 15 H 0.000003 -0.000000 -0.000000 -0.000000 0.000000 0.000001 16 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 17 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 18 H 0.000023 -0.000013 -0.000007 -0.000088 0.000008 0.006688 19 H 0.007207 -0.000160 0.004438 -0.043050 -0.004818 0.352711 20 C 0.002733 -0.035627 0.362444 -0.033353 -0.013994 0.005346 21 C 0.000459 -0.016076 -0.047037 0.007594 -0.000105 -0.000167 22 C -0.000002 0.000137 0.006075 -0.000207 0.000002 0.000001 23 C 0.000000 0.000001 0.000589 0.000009 -0.000008 0.000000 24 C 0.000001 -0.000141 0.006883 0.000388 0.000105 -0.000006 25 C -0.000175 0.006431 -0.052607 -0.019406 0.005567 0.000438 26 H -0.000014 0.000010 -0.012032 0.006749 0.003657 -0.000056 27 H -0.000000 0.000001 -0.000197 0.000001 0.000006 -0.000000 28 H -0.000000 -0.000000 0.000007 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000003 -0.000179 0.000001 0.000000 -0.000000 30 H 0.000223 0.006130 -0.015516 -0.000096 -0.000006 0.000013 31 H -0.030890 0.343681 -0.028675 0.004654 -0.000131 0.000767 32 C -0.030789 0.309489 -0.041410 -0.007197 0.000012 0.001049 33 O -0.006352 -0.074764 0.002383 0.000126 0.000001 -0.000168 34 O 0.001220 -0.094006 0.008063 0.000030 -0.000018 -0.000009 35 C -0.000158 0.008322 -0.000381 -0.000110 0.000001 -0.000018 36 H -0.000018 -0.000217 0.000027 -0.000002 -0.000000 0.000001 37 H 0.000000 0.000033 -0.000061 0.000004 -0.000000 -0.000003 38 H 0.000065 -0.000202 -0.000016 -0.000013 -0.000000 0.000011 39 C 0.303403 -0.029438 0.005033 0.000506 0.000027 -0.006978 40 O -0.079273 0.000618 -0.000018 -0.000104 0.000001 0.000032 41 O -0.096844 -0.003072 -0.000029 -0.000104 -0.000000 0.000100 42 C 0.007334 0.000207 -0.000057 -0.000008 -0.000000 -0.000008 43 H -0.000033 -0.000001 -0.000009 -0.000001 -0.000000 0.000000 44 H -0.000191 0.000019 0.000001 0.000001 0.000000 0.000000 45 H 0.000210 -0.000142 0.000041 0.000011 0.000000 -0.000007 46 H 0.334410 -0.032957 0.004204 0.000718 0.000011 0.004083 7 8 9 10 11 12 1 C 0.306826 -0.033124 0.005912 -0.000146 0.000006 -0.000001 2 C -0.024249 0.002752 -0.000170 0.000001 0.000000 -0.000000 3 C -0.034793 0.000422 -0.000024 0.000000 -0.000000 0.000000 4 C -0.015978 0.005418 0.000448 -0.000005 0.000000 0.000001 5 H 0.004435 -0.000138 0.000004 0.000000 -0.000000 -0.000000 6 C 0.590609 -0.032071 -0.018366 0.000403 0.000010 -0.000203 7 C 4.902767 0.361308 -0.053234 0.006939 0.000575 0.006368 8 C 0.361308 4.694207 0.525349 -0.013923 -0.033697 -0.009841 9 C -0.053234 0.525349 5.022767 0.512313 -0.036780 -0.045374 10 C 0.006939 -0.013923 0.512313 4.878153 0.546042 -0.025300 11 C 0.000575 -0.033697 -0.036780 0.546042 4.857775 0.546933 12 C 0.006368 -0.009841 -0.045374 -0.025300 0.546933 4.872576 13 C -0.046455 0.509336 -0.065503 -0.043396 -0.036325 0.514257 14 H -0.014197 -0.038639 0.006253 0.000304 0.004862 -0.044802 15 H -0.000184 0.003313 0.000898 0.004569 -0.043542 0.357107 16 H 0.000007 0.000651 0.004745 -0.043498 0.358615 -0.042955 17 H -0.000198 0.003438 -0.038770 0.356251 -0.043322 0.004661 18 H -0.011471 -0.041361 0.348630 -0.045125 0.004843 0.000281 19 H -0.042834 -0.013174 0.005470 0.000055 -0.000006 -0.000002 20 C 0.000433 0.000003 -0.000000 0.000000 0.000000 0.000000 21 C -0.000008 -0.000000 0.000000 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 25 C -0.000016 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H -0.000006 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H -0.000010 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 H 0.003264 -0.000144 0.000001 -0.000000 0.000000 -0.000000 32 C 0.004051 -0.000045 0.000004 0.000002 0.000000 -0.000001 33 O -0.000652 -0.000327 -0.000004 0.000000 -0.000000 0.000000 34 O -0.000261 -0.000007 0.000000 -0.000000 -0.000000 -0.000000 35 C -0.000009 0.000001 0.000000 -0.000000 -0.000000 0.000000 36 H 0.000003 0.000000 -0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 H 0.000014 -0.000000 -0.000001 0.000000 0.000000 0.000000 39 C -0.039635 -0.003239 0.000032 0.000002 -0.000002 0.000090 40 O 0.010385 -0.003514 -0.000001 0.000000 -0.000000 0.000140 41 O 0.002320 0.000027 0.000000 -0.000000 -0.000000 -0.000000 42 C -0.000154 0.000002 -0.000000 0.000000 0.000000 -0.000000 43 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 44 H -0.000001 -0.000002 -0.000000 -0.000000 0.000000 0.000000 45 H 0.000034 0.000000 -0.000000 0.000000 -0.000000 -0.000000 46 H -0.026873 -0.003284 -0.000120 -0.000015 -0.000010 -0.000105 13 14 15 16 17 18 1 C -0.015280 0.005508 0.000003 -0.000000 0.000001 0.000023 2 C 0.000507 0.000220 -0.000000 -0.000000 -0.000000 -0.000013 3 C -0.000006 -0.000013 -0.000000 0.000000 -0.000000 -0.000007 4 C -0.000169 0.000015 -0.000000 0.000000 -0.000000 -0.000088 5 H 0.000002 0.000000 0.000000 -0.000000 0.000000 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-0.000024 0.000001 31 H 0.000004 -0.000018 -0.009938 0.000225 0.015752 -0.000549 32 C 0.004600 -0.005179 0.004004 -0.000061 -0.000017 0.000011 33 O 0.000734 0.005714 0.000095 -0.000000 0.000013 0.000000 34 O -0.032237 -0.030549 -0.000040 0.000000 -0.000000 -0.000000 35 C 0.378383 0.374587 0.000001 -0.000000 0.000000 0.000000 36 H -0.031168 -0.036574 -0.000000 -0.000000 -0.000000 -0.000000 37 H 0.540945 -0.030727 -0.000000 0.000000 0.000000 -0.000000 38 H -0.030727 0.547083 0.000000 -0.000000 0.000000 0.000000 39 C -0.000000 0.000000 4.385154 0.543842 0.244301 -0.019117 40 O 0.000000 -0.000000 0.543842 8.064118 -0.081946 0.003502 41 O 0.000000 0.000000 0.244301 -0.081946 8.261490 0.209106 42 C -0.000000 0.000000 -0.019117 0.003502 0.209106 4.892225 43 H -0.000000 -0.000000 0.004773 0.000749 -0.032770 0.377840 44 H 0.000000 -0.000000 -0.005464 0.006217 -0.031378 0.373143 45 H -0.000000 0.000000 -0.004760 0.005573 -0.030949 0.374314 46 H -0.000000 -0.000007 -0.030380 0.000331 0.001340 -0.000230 43 44 45 46 1 C -0.000033 -0.000191 0.000210 0.334410 2 C -0.000001 0.000019 -0.000142 -0.032957 3 C -0.000009 0.000001 0.000041 0.004204 4 C -0.000001 0.000001 0.000011 0.000718 5 H -0.000000 0.000000 0.000000 0.000011 6 C 0.000000 0.000000 -0.000007 0.004083 7 C -0.000001 -0.000001 0.000034 -0.026873 8 C 0.000000 -0.000002 0.000000 -0.003284 9 C 0.000000 -0.000000 -0.000000 -0.000120 10 C -0.000000 -0.000000 0.000000 -0.000015 11 C 0.000000 0.000000 -0.000000 -0.000010 12 C -0.000000 0.000000 -0.000000 -0.000105 13 C -0.000000 -0.000012 0.000001 0.005283 14 H -0.000000 0.000101 -0.000006 0.000370 15 H 0.000000 -0.000000 0.000000 0.000004 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000010 19 H 0.000000 -0.000000 -0.000000 -0.000128 20 C 0.000001 -0.000000 0.000001 -0.000153 21 C 0.000001 0.000000 -0.000001 -0.000000 22 C -0.000000 0.000000 -0.000000 -0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 24 C -0.000000 0.000000 0.000000 -0.000000 25 C 0.000000 -0.000000 0.000003 0.000001 26 H -0.000000 -0.000000 0.000001 0.000000 27 H 0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000005 31 H -0.000043 0.000035 0.000071 0.000455 32 C -0.000000 0.000001 -0.000001 -0.010505 33 O -0.000000 -0.000000 0.000000 0.020522 34 O 0.000000 -0.000000 -0.000000 0.000562 35 C -0.000000 0.000000 -0.000000 -0.000038 36 H -0.000000 0.000000 0.000000 -0.000003 37 H -0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 -0.000000 0.000000 -0.000007 39 C 0.004773 -0.005464 -0.004760 -0.030380 40 O 0.000749 0.006217 0.005573 0.000331 41 O -0.032770 -0.031378 -0.030949 0.001340 42 C 0.377840 0.373143 0.374314 -0.000230 43 H 0.545716 -0.031438 -0.031107 -0.000006 44 H -0.031438 0.555647 -0.037040 -0.000005 45 H -0.031107 -0.037040 0.548785 0.000002 46 H -0.000006 -0.000005 0.000002 0.527271 Mulliken charges: 1 1 C -0.310559 2 C -0.327012 3 C 0.110740 4 C -0.173922 5 H 0.134302 6 C -0.173276 7 C 0.110884 8 C 0.120303 9 C -0.174480 10 C -0.133628 11 C -0.125978 12 C -0.133833 13 C -0.170628 14 H 0.133579 15 H 0.129711 16 H 0.128166 17 H 0.128044 18 H 0.127710 19 H 0.135063 20 C 0.118354 21 C -0.176754 22 C -0.134883 23 C -0.127623 24 C -0.134217 25 C -0.178071 26 H 0.133136 27 H 0.130269 28 H 0.129173 29 H 0.129074 30 H 0.125449 31 H 0.200325 32 C 0.662395 33 O -0.480023 34 O -0.446418 35 C -0.222575 36 H 0.171264 37 H 0.169514 38 H 0.175780 39 C 0.655446 40 O -0.477380 41 O -0.456787 42 C -0.217553 43 H 0.166329 44 H 0.170369 45 H 0.174965 46 H 0.205255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105304 2 C -0.126687 3 C 0.110740 4 C -0.039619 6 C -0.038214 7 C 0.110884 8 C 0.120303 9 C -0.046770 10 C -0.005584 11 C 0.002188 12 C -0.004122 13 C -0.037049 20 C 0.118354 21 C -0.051305 22 C -0.005809 23 C 0.001550 24 C -0.003948 25 C -0.044935 32 C 0.662395 33 O -0.480023 34 O -0.446418 35 C 0.293984 39 C 0.655446 40 O -0.477380 41 O -0.456787 42 C 0.294110 APT charges: 1 1 C -0.061202 2 C -0.061109 3 C 0.019179 4 C 0.005470 5 H 0.016134 6 C -0.063048 7 C 0.084236 8 C 0.101577 9 C -0.087955 10 C 0.001570 11 C -0.070125 12 C 0.011463 13 C -0.072750 14 H 0.040278 15 H 0.002694 16 H 0.005717 17 H 0.000904 18 H 0.032093 19 H 0.014711 20 C 0.149789 21 C -0.088171 22 C 0.016840 23 C -0.081040 24 C 0.015918 25 C -0.102713 26 H 0.035769 27 H 0.003160 28 H 0.007500 29 H 0.002663 30 H 0.033869 31 H 0.038877 32 C 1.028119 33 O -0.663586 34 O -0.806490 35 C 0.487123 36 H -0.022959 37 H -0.007183 38 H -0.020040 39 C 1.025970 40 O -0.645374 41 O -0.820775 42 C 0.489006 43 H -0.009003 44 H -0.023326 45 H -0.021033 46 H 0.057252 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003949 2 C -0.022232 3 C 0.019179 4 C 0.021604 6 C -0.048337 7 C 0.084236 8 C 0.101577 9 C -0.055862 10 C 0.002473 11 C -0.064409 12 C 0.014157 13 C -0.032473 20 C 0.149789 21 C -0.054301 22 C 0.019503 23 C -0.073540 24 C 0.019078 25 C -0.066944 32 C 1.028119 33 O -0.663586 34 O -0.806490 35 C 0.436941 39 C 1.025970 40 O -0.645374 41 O -0.820775 42 C 0.435644 Electronic spatial extent (au): = 9621.8981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1209 Y= -0.7521 Z= 0.3750 Tot= 2.2813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.5900 YY= -137.3076 ZZ= -145.6842 XY= -2.6998 XZ= -1.9953 YZ= 7.5200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6039 YY= 2.8863 ZZ= -5.4902 XY= -2.6998 XZ= -1.9953 YZ= 7.5200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4369 YYY= -17.9420 ZZZ= -0.0945 XYY= -20.6580 XXY= -1.1709 XXZ= 10.2802 XZZ= -22.1164 YZZ= 10.9383 YYZ= 40.7271 XYZ= 38.1270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8041.8648 YYYY= -2314.8594 ZZZZ= -1380.4153 XXXY= -50.8726 XXXZ= 16.2101 YYYX= 20.7065 YYYZ= 47.3536 ZZZX= -1.5322 ZZZY= 17.6957 XXYY= -1953.0743 XXZZ= -1679.6004 YYZZ= -635.3431 XXYZ= 22.2436 YYXZ= -38.7710 ZZXY= -10.2535 N-N= 2.278867721503D+03 E-N=-7.236231779092D+03 KE= 1.140499294915D+03 Exact polarizability: 417.805 -9.834 179.635 1.977 8.060 189.469 Approx polarizability: 594.351 -8.685 262.452 3.329 14.184 342.864 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 --- -3.7999 -2.0431 -0.0004 0.0006 0.0008 3.0326 Low frequencies --- 24.7443 30.3626 36.3832 Diagonal vibrational polarizability: 57.2552187 35.2987414 57.3323818 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 -- 24.7440 30.3610 36.3812 Red. masses -- 5.1063 5.1656 3.9416 Frc consts -- 0.0018 0.0028 0.0031 IR Inten -- 0.5491 0.7385 0.2220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 2 6 0.00 0.04 0.01 -0.02 0.07 -0.01 0.00 -0.00 0.00 3 6 -0.00 0.05 0.01 -0.02 0.05 -0.02 0.00 0.00 0.01 4 6 -0.01 0.09 0.00 -0.01 0.05 -0.01 0.00 0.01 0.00 5 1 -0.02 0.10 0.01 -0.01 0.03 -0.01 0.00 0.01 0.00 6 6 -0.01 0.08 -0.00 -0.01 0.05 -0.02 0.00 0.01 -0.00 7 6 -0.01 0.05 0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.00 8 6 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 9 6 -0.05 -0.07 0.05 -0.02 0.03 -0.06 0.04 0.13 -0.16 10 6 -0.06 -0.14 0.07 -0.02 0.00 -0.06 0.04 0.15 -0.16 11 6 -0.02 -0.16 0.05 -0.01 -0.05 -0.00 0.01 0.03 0.00 12 6 0.02 -0.10 0.02 -0.00 -0.08 0.05 -0.01 -0.12 0.17 13 6 0.02 -0.03 -0.00 -0.00 -0.06 0.04 -0.01 -0.13 0.16 14 1 0.05 0.02 -0.04 0.01 -0.08 0.08 -0.03 -0.24 0.30 15 1 0.05 -0.11 0.00 0.00 -0.13 0.09 -0.04 -0.22 0.30 16 1 -0.03 -0.21 0.07 -0.02 -0.07 -0.00 0.02 0.04 0.01 17 1 -0.09 -0.18 0.10 -0.03 0.02 -0.10 0.06 0.26 -0.29 18 1 -0.08 -0.06 0.07 -0.03 0.07 -0.10 0.07 0.22 -0.29 19 1 -0.02 0.07 -0.01 -0.02 0.05 -0.02 -0.01 0.02 -0.01 20 6 -0.01 0.02 0.03 -0.02 -0.01 -0.02 0.00 -0.00 0.01 21 6 0.02 -0.04 0.02 0.00 0.02 0.01 0.01 0.04 0.03 22 6 0.01 -0.09 0.04 -0.01 -0.07 0.00 0.01 0.04 0.05 23 6 -0.02 -0.07 0.07 -0.04 -0.18 -0.04 -0.00 -0.00 0.03 24 6 -0.04 -0.00 0.08 -0.07 -0.20 -0.06 -0.01 -0.04 0.01 25 6 -0.04 0.04 0.06 -0.06 -0.12 -0.06 -0.01 -0.04 -0.00 26 1 -0.05 0.08 0.06 -0.08 -0.14 -0.08 -0.02 -0.07 -0.02 27 1 -0.06 0.01 0.10 -0.09 -0.29 -0.09 -0.02 -0.08 -0.00 28 1 -0.02 -0.10 0.08 -0.05 -0.25 -0.05 -0.00 -0.00 0.04 29 1 0.03 -0.14 0.04 0.01 -0.05 0.02 0.02 0.07 0.06 30 1 0.04 -0.06 0.00 0.02 0.10 0.04 0.02 0.07 0.05 31 1 0.01 0.02 0.02 -0.01 0.10 -0.03 0.01 0.00 0.00 32 6 0.03 0.03 -0.02 -0.06 0.07 0.02 -0.01 -0.01 0.00 33 8 -0.03 0.05 0.04 -0.16 0.11 0.13 0.00 -0.02 -0.01 34 8 0.13 0.00 -0.12 0.04 0.04 -0.08 -0.04 0.01 0.03 35 6 0.18 -0.01 -0.16 0.03 0.05 -0.06 -0.06 0.01 0.04 36 1 0.09 -0.07 -0.18 -0.12 0.04 -0.08 -0.04 0.03 0.04 37 1 0.26 -0.04 -0.25 0.13 0.02 -0.16 -0.09 0.02 0.06 38 1 0.22 0.07 -0.09 0.07 0.09 0.08 -0.07 -0.02 0.02 39 6 0.00 0.05 -0.00 0.05 0.03 0.02 0.03 -0.01 -0.01 40 8 0.12 0.05 0.09 0.01 0.02 -0.03 0.12 -0.02 0.05 41 8 -0.13 0.05 -0.13 0.15 0.05 0.10 -0.07 0.00 -0.10 42 6 -0.12 0.05 -0.14 0.22 0.06 0.14 -0.05 0.01 -0.13 43 1 -0.25 0.06 -0.25 0.30 0.07 0.21 -0.15 0.02 -0.21 44 1 -0.15 0.04 0.02 0.26 0.01 0.06 -0.07 -0.01 -0.02 45 1 0.03 0.07 -0.20 0.14 0.09 0.19 0.06 0.01 -0.18 46 1 0.00 0.06 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 4 5 6 A A A Frequencies -- 38.4512 47.6028 49.8415 Red. masses -- 5.0974 5.1705 4.8258 Frc consts -- 0.0044 0.0069 0.0071 IR Inten -- 1.3378 0.1618 1.3807 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.02 0.03 -0.00 0.05 -0.03 2 6 0.02 0.02 -0.02 -0.01 0.00 0.02 0.01 0.02 -0.01 3 6 0.01 0.03 -0.01 -0.00 -0.01 0.02 -0.01 0.02 -0.01 4 6 0.02 0.06 -0.02 -0.00 -0.01 0.02 -0.02 0.06 -0.02 5 1 0.02 0.07 -0.02 -0.01 -0.01 0.02 -0.03 0.07 -0.01 6 6 0.02 0.08 -0.02 -0.00 -0.00 0.02 -0.02 0.06 -0.04 7 6 0.02 0.06 -0.01 -0.00 -0.01 0.02 -0.01 0.05 -0.04 8 6 0.02 0.03 -0.02 0.00 -0.00 -0.02 -0.02 0.01 -0.02 9 6 -0.03 -0.04 0.04 -0.02 0.00 -0.05 -0.03 0.02 -0.04 10 6 -0.03 -0.09 0.03 -0.02 0.02 -0.12 -0.03 -0.04 0.01 11 6 0.01 -0.06 -0.03 0.01 0.03 -0.16 -0.03 -0.11 0.09 12 6 0.05 0.01 -0.09 0.03 0.02 -0.13 -0.02 -0.12 0.11 13 6 0.05 0.06 -0.08 0.03 0.00 -0.05 -0.01 -0.06 0.05 14 1 0.08 0.11 -0.13 0.05 0.00 -0.03 -0.00 -0.07 0.08 15 1 0.08 0.03 -0.14 0.06 0.03 -0.15 -0.02 -0.17 0.17 16 1 0.00 -0.10 -0.03 0.01 0.05 -0.22 -0.03 -0.16 0.13 17 1 -0.06 -0.14 0.08 -0.04 0.03 -0.15 -0.04 -0.03 -0.01 18 1 -0.06 -0.06 0.09 -0.04 -0.01 -0.02 -0.03 0.07 -0.10 19 1 0.02 0.09 -0.02 -0.00 0.01 0.01 -0.03 0.06 -0.04 20 6 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 21 6 0.03 0.07 0.03 -0.05 -0.14 -0.10 -0.02 -0.16 -0.06 22 6 0.02 0.02 0.03 -0.05 -0.15 -0.15 -0.02 -0.21 -0.08 23 6 -0.01 -0.12 -0.03 0.00 -0.03 -0.12 -0.02 -0.09 -0.03 24 6 -0.03 -0.19 -0.07 0.05 0.11 -0.03 -0.01 0.07 0.04 25 6 -0.02 -0.13 -0.06 0.05 0.11 0.02 -0.00 0.11 0.06 26 1 -0.05 -0.19 -0.10 0.09 0.22 0.10 0.01 0.23 0.12 27 1 -0.05 -0.29 -0.11 0.09 0.21 0.00 -0.00 0.16 0.09 28 1 -0.01 -0.16 -0.03 0.00 -0.04 -0.16 -0.02 -0.13 -0.04 29 1 0.04 0.08 0.06 -0.09 -0.26 -0.22 -0.03 -0.34 -0.14 30 1 0.05 0.17 0.07 -0.08 -0.24 -0.13 -0.02 -0.25 -0.12 31 1 0.01 0.00 -0.01 -0.02 0.03 0.00 0.00 0.01 -0.01 32 6 0.01 0.01 -0.05 -0.04 0.02 0.09 0.06 0.03 -0.03 33 8 0.11 -0.05 -0.15 -0.10 0.07 0.16 0.19 0.01 -0.15 34 8 -0.13 0.06 0.07 0.01 -0.01 0.07 -0.04 0.04 0.11 35 6 -0.17 0.06 0.07 -0.02 0.02 0.15 -0.01 0.05 0.12 36 1 -0.01 0.09 0.10 -0.12 0.07 0.13 0.18 0.08 0.15 37 1 -0.30 0.12 0.18 0.03 -0.02 0.12 -0.13 0.06 0.26 38 1 -0.23 -0.03 -0.07 -0.00 0.02 0.26 -0.06 -0.00 -0.05 39 6 0.03 0.03 0.07 0.04 -0.01 0.07 -0.01 0.04 -0.04 40 8 0.13 0.07 0.19 0.16 0.00 0.17 -0.08 0.04 -0.09 41 8 -0.07 -0.01 -0.00 -0.06 -0.02 -0.02 0.05 0.04 0.03 42 6 -0.05 -0.01 0.07 -0.00 -0.01 0.03 0.06 0.04 0.03 43 1 -0.15 -0.05 -0.01 -0.11 -0.02 -0.07 0.13 0.05 0.10 44 1 -0.06 -0.05 0.24 -0.01 -0.07 0.19 0.07 0.05 -0.06 45 1 0.09 0.06 0.05 0.15 0.05 -0.01 -0.03 0.04 0.07 46 1 0.02 -0.01 -0.01 0.00 -0.04 0.02 0.01 0.05 -0.04 7 8 9 A A A Frequencies -- 72.5437 81.5955 82.4268 Red. masses -- 4.6691 4.1661 4.2701 Frc consts -- 0.0145 0.0163 0.0171 IR Inten -- 0.6075 0.0306 0.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.07 -0.04 0.01 0.05 -0.02 -0.02 -0.08 2 6 -0.00 -0.02 -0.06 -0.04 0.01 0.06 -0.02 -0.02 -0.07 3 6 -0.01 -0.06 -0.07 -0.05 -0.01 0.07 -0.03 -0.05 -0.07 4 6 -0.01 -0.05 -0.07 -0.05 -0.07 0.07 -0.03 -0.07 -0.07 5 1 -0.01 -0.06 -0.07 -0.04 -0.11 0.07 -0.04 -0.09 -0.07 6 6 -0.01 0.01 -0.08 -0.05 -0.08 0.08 -0.02 -0.05 -0.07 7 6 -0.02 0.04 -0.08 -0.05 -0.04 0.06 -0.03 -0.02 -0.08 8 6 -0.02 0.02 -0.07 -0.05 -0.03 0.04 -0.02 0.03 -0.04 9 6 -0.02 0.02 -0.07 -0.05 -0.01 0.02 0.04 0.02 0.03 10 6 -0.03 -0.04 -0.01 -0.05 0.03 -0.04 0.04 0.04 0.12 11 6 -0.03 -0.09 0.05 -0.04 0.04 -0.06 -0.02 0.08 0.14 12 6 -0.02 -0.09 0.05 -0.04 0.01 -0.02 -0.08 0.10 0.06 13 6 -0.02 -0.03 -0.01 -0.04 -0.02 0.03 -0.08 0.07 -0.03 14 1 -0.01 -0.02 -0.01 -0.04 -0.04 0.06 -0.12 0.09 -0.10 15 1 -0.02 -0.13 0.09 -0.03 0.02 -0.03 -0.14 0.13 0.06 16 1 -0.04 -0.14 0.10 -0.04 0.07 -0.10 -0.03 0.09 0.21 17 1 -0.04 -0.04 -0.02 -0.05 0.04 -0.06 0.09 0.02 0.18 18 1 -0.02 0.06 -0.11 -0.05 -0.02 0.03 0.09 -0.01 0.02 19 1 -0.00 0.01 -0.07 -0.05 -0.12 0.09 -0.02 -0.07 -0.06 20 6 -0.00 -0.04 -0.06 -0.05 0.01 0.02 -0.03 -0.05 -0.03 21 6 0.00 0.05 -0.02 -0.09 0.06 0.00 0.00 -0.07 -0.01 22 6 0.01 0.14 0.01 -0.09 0.07 -0.07 0.01 -0.03 0.06 23 6 0.01 0.13 0.00 -0.04 0.02 -0.12 -0.02 0.04 0.11 24 6 0.01 0.02 -0.05 0.01 -0.02 -0.10 -0.06 0.05 0.09 25 6 0.00 -0.06 -0.08 0.01 -0.02 -0.03 -0.06 -0.00 0.01 26 1 -0.00 -0.13 -0.11 0.04 -0.05 -0.01 -0.08 0.01 0.00 27 1 0.01 0.01 -0.06 0.05 -0.06 -0.14 -0.08 0.10 0.13 28 1 0.02 0.21 0.03 -0.04 0.02 -0.17 -0.02 0.08 0.16 29 1 0.01 0.22 0.04 -0.13 0.10 -0.08 0.04 -0.05 0.07 30 1 -0.00 0.06 -0.02 -0.13 0.09 0.04 0.03 -0.12 -0.05 31 1 -0.02 -0.00 -0.08 -0.04 -0.02 0.08 -0.03 -0.00 -0.08 32 6 0.05 0.03 0.01 0.04 -0.01 0.01 -0.02 -0.00 -0.04 33 8 0.04 0.12 0.04 0.15 -0.02 -0.10 -0.02 0.02 -0.03 34 8 0.11 -0.05 0.06 0.02 -0.01 0.06 -0.02 -0.02 -0.02 35 6 0.19 -0.01 0.16 0.21 -0.05 -0.09 -0.02 -0.01 0.02 36 1 0.15 0.06 0.16 0.42 -0.16 -0.05 -0.03 0.03 0.02 37 1 0.25 -0.10 0.18 0.15 -0.05 -0.00 -0.02 -0.02 0.04 38 1 0.22 0.06 0.23 0.20 0.04 -0.32 -0.02 -0.01 0.04 39 6 -0.04 0.01 0.01 0.01 0.01 0.02 0.05 -0.02 -0.03 40 8 -0.05 0.08 0.08 0.09 -0.02 0.05 0.19 -0.02 0.07 41 8 -0.07 -0.08 0.03 -0.00 0.06 -0.01 0.00 0.00 -0.09 42 6 -0.08 -0.09 0.17 0.13 0.08 0.01 0.21 0.02 0.04 43 1 -0.10 -0.17 0.17 0.09 0.13 -0.04 0.09 0.04 -0.07 44 1 -0.09 -0.09 0.24 0.16 -0.02 0.09 0.25 -0.15 0.26 45 1 -0.07 0.00 0.20 0.24 0.14 -0.01 0.44 0.19 0.01 46 1 -0.01 -0.01 -0.08 -0.04 0.02 0.05 -0.02 -0.05 -0.09 10 11 12 A A A Frequencies -- 131.9574 133.1851 141.9824 Red. masses -- 1.1630 1.1464 4.2228 Frc consts -- 0.0119 0.0120 0.0502 IR Inten -- 0.2238 0.2149 0.6661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.07 0.00 0.06 2 6 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.05 -0.05 -0.04 3 6 0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.04 -0.08 4 6 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 0.11 -0.05 5 1 0.01 0.01 0.01 0.01 -0.02 -0.01 0.12 0.19 -0.08 6 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.07 0.16 0.02 7 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.05 0.09 8 6 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.12 9 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.06 -0.01 0.09 10 6 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.06 -0.00 -0.04 11 6 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.12 12 6 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.06 -0.01 -0.03 13 6 0.01 -0.01 0.01 0.01 -0.01 0.00 0.05 -0.02 0.09 14 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.09 -0.02 0.14 15 1 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.11 -0.02 -0.08 16 1 0.00 -0.00 -0.02 0.01 0.00 -0.01 0.01 0.03 -0.23 17 1 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.11 -0.00 -0.08 18 1 -0.01 -0.00 0.01 0.01 -0.01 0.00 -0.12 -0.01 0.14 19 1 0.01 -0.00 0.01 0.01 -0.02 0.00 0.12 0.25 0.01 20 6 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.10 -0.09 21 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.09 -0.07 22 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.04 0.02 0.03 23 6 0.01 -0.00 -0.00 0.01 0.00 0.01 0.02 0.10 0.08 24 6 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.02 25 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.09 -0.07 26 1 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.06 -0.13 -0.11 27 1 0.01 -0.00 -0.00 -0.01 0.01 0.02 -0.04 0.05 0.05 28 1 0.01 -0.01 -0.01 0.01 0.01 0.02 0.03 0.21 0.17 29 1 0.00 -0.00 -0.00 0.02 -0.01 0.01 0.08 0.06 0.07 30 1 0.00 0.01 0.01 0.02 -0.02 -0.01 0.05 -0.12 -0.10 31 1 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.11 -0.09 -0.06 32 6 0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.02 -0.05 -0.03 33 8 0.01 -0.01 -0.01 -0.05 0.03 0.04 -0.02 -0.02 -0.03 34 8 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.09 -0.00 35 6 -0.02 0.00 0.00 0.01 0.01 -0.03 0.02 -0.06 0.09 36 1 -0.19 -0.01 -0.03 0.56 0.07 0.06 0.06 0.02 0.10 37 1 0.08 -0.02 -0.11 -0.35 0.12 0.34 -0.01 -0.09 0.16 38 1 0.02 0.05 0.16 -0.14 -0.18 -0.54 0.01 -0.08 0.07 39 6 -0.02 0.01 -0.02 -0.00 0.00 -0.01 -0.07 0.00 0.01 40 8 -0.06 0.00 -0.05 -0.02 0.01 -0.01 -0.03 -0.05 -0.01 41 8 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 0.08 -0.02 42 6 0.02 0.01 0.03 -0.01 -0.01 0.02 0.12 0.11 -0.03 43 1 -0.38 -0.03 -0.31 -0.13 -0.03 -0.08 0.21 0.21 0.02 44 1 -0.06 -0.06 0.57 -0.04 -0.01 0.18 0.20 -0.01 -0.13 45 1 0.53 0.12 -0.14 0.13 0.02 -0.03 0.08 0.14 -0.01 46 1 -0.00 0.03 0.01 -0.00 0.01 0.00 -0.12 0.02 0.09 13 14 15 A A A Frequencies -- 145.2141 153.3457 163.7975 Red. masses -- 4.1196 4.6543 3.6691 Frc consts -- 0.0512 0.0645 0.0580 IR Inten -- 0.1718 0.1242 1.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.01 0.02 0.01 0.01 -0.02 0.02 2 6 0.00 -0.06 0.01 0.04 -0.05 0.06 -0.04 0.03 -0.02 3 6 -0.02 0.08 0.02 0.01 -0.10 0.08 -0.02 -0.04 -0.04 4 6 -0.03 0.21 -0.01 -0.03 -0.07 0.06 0.01 -0.02 -0.03 5 1 -0.05 0.35 -0.00 -0.06 -0.12 0.08 0.02 -0.05 -0.03 6 6 -0.03 0.16 -0.06 -0.02 0.08 -0.02 0.01 0.03 -0.01 7 6 -0.01 0.01 -0.03 -0.00 0.12 -0.04 0.00 0.02 -0.00 8 6 -0.01 0.02 -0.04 0.00 0.17 -0.11 0.01 0.03 -0.01 9 6 0.01 0.01 -0.01 -0.04 0.14 -0.10 -0.00 0.02 -0.01 10 6 0.00 0.00 0.05 -0.06 -0.02 0.00 -0.00 -0.00 0.01 11 6 -0.02 0.01 0.06 -0.03 -0.13 0.09 0.01 -0.02 0.01 12 6 -0.04 0.04 0.00 0.03 -0.03 0.02 0.02 0.00 -0.00 13 6 -0.03 0.05 -0.04 0.04 0.13 -0.09 0.02 0.03 -0.01 14 1 -0.05 0.06 -0.08 0.08 0.18 -0.13 0.03 0.04 -0.02 15 1 -0.05 0.06 0.00 0.06 -0.10 0.06 0.02 -0.01 -0.00 16 1 -0.02 -0.00 0.11 -0.04 -0.28 0.21 0.00 -0.04 0.03 17 1 0.02 -0.01 0.09 -0.11 -0.07 0.03 -0.01 -0.02 0.01 18 1 0.01 0.01 -0.02 -0.08 0.19 -0.13 -0.01 0.03 -0.01 19 1 -0.06 0.27 -0.12 -0.04 0.15 -0.05 0.03 0.07 -0.02 20 6 -0.02 0.11 0.03 0.01 -0.12 0.06 -0.03 -0.09 -0.06 21 6 -0.02 0.11 0.02 -0.06 -0.07 0.03 -0.02 -0.09 -0.05 22 6 -0.03 0.03 -0.02 -0.05 0.04 -0.02 -0.01 -0.00 0.00 23 6 -0.04 -0.06 -0.06 0.03 0.08 -0.05 -0.02 0.07 0.05 24 6 -0.03 -0.03 -0.04 0.10 -0.00 -0.03 -0.04 0.02 0.02 25 6 -0.03 0.07 0.01 0.08 -0.10 0.03 -0.04 -0.07 -0.04 26 1 -0.03 0.09 0.01 0.14 -0.13 0.06 -0.05 -0.10 -0.06 27 1 -0.03 -0.08 -0.07 0.17 0.02 -0.06 -0.04 0.06 0.04 28 1 -0.05 -0.15 -0.11 0.04 0.16 -0.09 -0.01 0.16 0.10 29 1 -0.04 0.02 -0.03 -0.11 0.10 -0.04 -0.00 0.01 0.02 30 1 -0.02 0.16 0.05 -0.12 -0.09 0.06 -0.02 -0.13 -0.07 31 1 0.04 -0.07 0.05 0.04 -0.06 0.07 -0.05 0.07 -0.06 32 6 0.00 -0.07 0.00 0.03 -0.06 0.05 -0.06 0.04 0.03 33 8 -0.02 -0.03 0.03 -0.02 -0.10 0.09 0.00 0.04 -0.03 34 8 0.04 -0.12 0.02 0.03 -0.02 -0.02 -0.11 0.05 0.10 35 6 0.08 -0.08 0.14 -0.10 -0.05 -0.06 0.08 0.01 -0.07 36 1 0.24 0.04 0.17 -0.04 -0.05 -0.05 0.01 -0.18 -0.08 37 1 -0.02 -0.11 0.30 -0.20 0.05 -0.03 0.22 -0.05 -0.19 38 1 0.04 -0.13 0.02 -0.15 -0.17 -0.13 0.16 0.21 -0.05 39 6 0.04 -0.09 0.02 -0.02 0.02 0.02 0.09 -0.02 0.09 40 8 0.02 -0.12 -0.03 -0.01 -0.00 -0.00 0.04 -0.03 0.03 41 8 0.08 -0.05 0.03 -0.01 0.06 -0.00 0.19 0.01 0.16 42 6 0.03 -0.05 -0.11 0.07 0.08 -0.05 -0.10 -0.01 -0.13 43 1 -0.10 -0.00 -0.23 0.08 0.15 -0.05 -0.32 -0.01 -0.32 44 1 -0.01 -0.01 0.00 0.10 0.03 -0.07 -0.25 0.22 0.00 45 1 0.18 -0.13 -0.20 0.08 0.07 -0.06 0.04 -0.27 -0.29 46 1 0.04 -0.12 -0.00 0.07 0.02 -0.02 -0.02 -0.11 0.01 16 17 18 A A A Frequencies -- 180.1850 208.5125 217.5761 Red. masses -- 4.2644 6.4614 4.8401 Frc consts -- 0.0816 0.1655 0.1350 IR Inten -- 3.0590 0.3655 0.1209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.03 -0.00 -0.00 0.05 0.00 -0.03 2 6 -0.01 -0.00 0.02 0.02 -0.01 -0.01 0.06 0.02 0.04 3 6 0.02 0.01 0.00 0.09 -0.02 -0.03 0.01 -0.01 0.06 4 6 0.02 0.08 -0.00 0.02 -0.03 -0.07 -0.03 0.18 0.02 5 1 0.01 0.13 0.00 -0.03 -0.03 -0.04 -0.08 0.23 0.04 6 6 0.02 0.08 -0.04 -0.01 0.00 -0.07 -0.03 0.17 -0.08 7 6 0.03 0.01 -0.02 -0.09 0.01 -0.03 -0.01 -0.03 -0.04 8 6 0.04 0.02 -0.03 -0.14 -0.02 0.00 -0.03 -0.13 0.02 9 6 0.04 0.02 -0.02 -0.17 -0.02 0.00 0.00 -0.12 0.05 10 6 0.04 -0.01 0.01 -0.18 0.01 -0.02 0.02 -0.00 0.03 11 6 0.04 -0.03 0.03 -0.21 0.04 -0.03 -0.04 0.10 -0.03 12 6 0.04 -0.00 -0.00 -0.20 0.02 0.01 -0.10 0.03 0.00 13 6 0.04 0.02 -0.03 -0.19 -0.01 0.03 -0.10 -0.10 0.04 14 1 0.05 0.04 -0.05 -0.22 -0.03 0.03 -0.15 -0.14 0.05 15 1 0.04 -0.01 0.00 -0.20 0.02 0.00 -0.14 0.09 -0.02 16 1 0.04 -0.05 0.06 -0.20 0.07 -0.05 -0.03 0.22 -0.09 17 1 0.04 -0.02 0.01 -0.16 0.02 -0.01 0.08 0.03 0.04 18 1 0.04 0.03 -0.04 -0.19 -0.03 0.03 0.03 -0.16 0.06 19 1 0.01 0.14 -0.06 0.04 0.03 -0.05 -0.07 0.23 -0.12 20 6 0.02 0.01 0.00 0.15 0.04 -0.01 -0.02 -0.14 0.06 21 6 0.02 0.01 0.01 0.21 0.04 0.02 -0.08 -0.13 0.01 22 6 0.02 -0.01 0.00 0.22 -0.02 0.02 -0.07 0.03 -0.02 23 6 0.01 -0.02 0.00 0.21 -0.08 -0.00 0.00 0.12 -0.02 24 6 0.01 -0.00 0.01 0.17 -0.02 -0.00 0.06 -0.01 -0.03 25 6 0.01 0.02 0.01 0.17 0.05 -0.01 0.04 -0.15 0.02 26 1 0.01 0.03 0.01 0.18 0.07 0.01 0.09 -0.19 0.03 27 1 0.00 -0.01 0.01 0.14 -0.04 0.01 0.14 0.02 -0.05 28 1 0.01 -0.04 -0.00 0.20 -0.15 -0.01 0.02 0.27 -0.02 29 1 0.03 -0.01 0.01 0.22 -0.03 0.02 -0.13 0.09 -0.03 30 1 0.02 0.02 0.01 0.24 0.07 0.01 -0.14 -0.16 0.03 31 1 0.01 0.08 -0.02 -0.03 -0.00 -0.05 0.08 0.04 0.04 32 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 0.08 0.04 0.06 33 8 -0.04 -0.00 0.05 -0.01 -0.01 0.03 0.07 0.02 0.06 34 8 -0.21 0.05 0.22 -0.05 0.01 0.07 0.06 0.09 0.01 35 6 0.11 -0.05 -0.12 0.01 -0.02 -0.04 -0.07 0.06 -0.07 36 1 0.09 -0.39 -0.13 0.01 -0.13 -0.04 -0.10 0.01 -0.08 37 1 0.27 -0.09 -0.30 0.03 -0.01 -0.09 -0.11 0.15 -0.13 38 1 0.21 0.26 -0.20 0.02 0.04 -0.08 -0.09 -0.03 -0.07 39 6 -0.06 -0.04 -0.07 -0.00 0.00 0.04 0.05 -0.00 -0.06 40 8 -0.04 -0.04 -0.05 0.01 -0.01 0.04 0.05 0.02 -0.05 41 8 -0.13 -0.06 -0.13 0.03 0.03 0.05 0.03 -0.05 -0.06 42 6 0.07 -0.05 0.07 0.00 0.03 -0.05 -0.03 -0.08 0.04 43 1 0.18 -0.05 0.17 -0.02 0.07 -0.07 -0.02 -0.16 0.06 44 1 0.16 -0.21 0.03 -0.01 0.06 -0.06 -0.04 -0.05 0.07 45 1 0.01 0.13 0.16 0.02 -0.04 -0.08 -0.06 -0.02 0.08 46 1 0.02 0.02 -0.01 0.02 -0.03 -0.03 0.08 0.03 -0.04 19 20 21 A A A Frequencies -- 264.4265 284.5780 290.8094 Red. masses -- 6.3157 5.1052 4.4540 Frc consts -- 0.2602 0.2436 0.2219 IR Inten -- 2.3846 4.6849 5.8063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.05 0.00 0.06 -0.06 -0.01 0.01 -0.03 2 6 0.03 -0.05 -0.02 0.01 -0.02 -0.02 0.03 -0.06 -0.01 3 6 0.00 -0.02 -0.01 -0.00 -0.03 0.00 -0.00 -0.05 -0.05 4 6 -0.03 0.05 -0.04 -0.00 -0.03 -0.00 0.02 -0.03 -0.04 5 1 -0.05 0.11 -0.03 -0.00 -0.05 -0.00 0.04 0.05 -0.06 6 6 -0.03 0.00 -0.07 0.01 0.02 -0.01 0.03 -0.02 -0.02 7 6 0.01 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.02 -0.02 8 6 0.03 -0.17 -0.10 -0.01 0.06 0.06 -0.00 0.03 0.03 9 6 0.15 -0.14 -0.06 -0.05 0.02 0.08 -0.03 0.01 0.04 10 6 0.17 -0.02 0.01 -0.06 0.00 0.01 -0.03 0.00 0.00 11 6 0.08 0.06 0.02 -0.01 0.02 -0.05 -0.01 0.01 -0.03 12 6 -0.04 -0.00 -0.01 0.03 -0.00 0.02 0.01 -0.01 0.01 13 6 -0.04 -0.14 -0.07 0.03 0.02 0.09 0.01 0.01 0.04 14 1 -0.12 -0.17 -0.10 0.07 0.01 0.13 0.03 0.01 0.06 15 1 -0.13 0.06 0.01 0.07 -0.03 0.01 0.03 -0.02 0.01 16 1 0.09 0.17 0.04 -0.01 0.02 -0.13 -0.01 0.01 -0.06 17 1 0.26 0.02 0.04 -0.10 -0.01 -0.00 -0.05 -0.01 -0.01 18 1 0.25 -0.19 -0.10 -0.10 0.02 0.12 -0.05 0.01 0.06 19 1 -0.06 -0.10 -0.06 0.01 0.02 -0.02 0.05 -0.02 -0.01 20 6 -0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.07 -0.10 21 6 -0.01 0.01 0.01 -0.02 0.02 0.04 0.01 0.07 -0.08 22 6 -0.01 0.01 -0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 23 6 -0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.08 -0.04 0.02 24 6 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.13 0.02 0.00 25 6 0.01 0.00 0.01 0.01 0.01 0.04 -0.11 0.08 -0.07 26 1 0.01 0.01 0.02 0.03 0.02 0.05 -0.18 0.10 -0.11 27 1 0.02 -0.01 -0.01 0.03 0.00 -0.00 -0.18 0.01 0.02 28 1 -0.00 -0.01 -0.03 -0.01 -0.05 -0.05 -0.09 -0.10 0.05 29 1 -0.02 0.02 -0.00 -0.04 0.01 -0.00 0.07 -0.02 0.02 30 1 -0.02 0.01 0.02 -0.04 0.03 0.05 0.06 0.09 -0.10 31 1 0.03 -0.05 -0.01 0.02 -0.03 -0.01 0.01 -0.06 -0.03 32 6 -0.02 -0.09 0.02 -0.06 -0.08 -0.03 0.14 -0.04 0.14 33 8 -0.06 -0.11 0.05 -0.10 -0.13 -0.00 0.14 0.04 0.16 34 8 -0.06 -0.10 0.07 -0.08 -0.11 0.01 0.11 -0.02 0.14 35 6 0.01 -0.13 0.02 0.05 -0.10 0.06 -0.16 -0.14 -0.12 36 1 0.03 -0.19 0.02 0.08 -0.08 0.06 -0.24 -0.35 -0.14 37 1 0.04 -0.14 -0.00 0.09 -0.18 0.09 -0.24 0.12 -0.31 38 1 0.03 -0.07 -0.02 0.08 -0.01 0.04 -0.22 -0.31 -0.16 39 6 -0.06 0.14 0.06 0.11 0.12 -0.15 0.01 0.02 -0.02 40 8 -0.08 0.22 0.12 0.17 0.09 -0.14 0.03 0.02 -0.00 41 8 -0.02 0.17 0.11 0.16 0.07 -0.10 0.04 0.01 0.00 42 6 -0.00 0.21 -0.04 -0.15 0.00 0.16 -0.01 0.00 0.01 43 1 -0.02 0.29 -0.08 -0.19 -0.32 0.19 -0.03 -0.03 0.00 44 1 -0.00 0.22 -0.07 -0.27 0.19 0.26 -0.04 0.04 0.01 45 1 0.03 0.11 -0.09 -0.26 0.10 0.24 -0.02 -0.01 0.00 46 1 0.04 0.06 -0.08 0.01 0.12 -0.06 0.01 0.03 -0.04 22 23 24 A A A Frequencies -- 309.0271 356.0047 381.8422 Red. masses -- 4.5151 5.4277 5.8769 Frc consts -- 0.2540 0.4053 0.5049 IR Inten -- 2.9684 12.9354 17.6307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.10 -0.11 -0.03 0.06 -0.01 0.03 -0.06 2 6 0.01 -0.03 -0.09 -0.11 -0.02 -0.06 -0.05 0.02 -0.04 3 6 -0.01 -0.14 -0.05 -0.04 -0.08 -0.05 -0.02 0.13 0.02 4 6 -0.03 -0.13 -0.08 -0.02 0.01 -0.05 -0.01 0.15 0.03 5 1 -0.05 -0.22 -0.07 0.01 0.03 -0.07 0.02 0.21 0.01 6 6 0.01 0.09 -0.13 -0.02 0.07 0.01 -0.03 -0.12 0.08 7 6 0.01 0.10 -0.12 -0.04 -0.04 0.06 -0.00 -0.06 0.04 8 6 0.02 0.05 0.05 -0.00 -0.06 -0.02 -0.00 0.02 0.06 9 6 -0.01 -0.03 0.14 0.07 -0.00 -0.06 -0.02 0.05 0.01 10 6 -0.01 -0.01 0.04 0.08 0.00 -0.00 -0.03 0.02 -0.02 11 6 0.05 0.06 -0.10 0.06 -0.02 0.05 -0.01 -0.04 0.02 12 6 0.07 -0.03 0.03 0.02 0.01 -0.04 0.03 0.01 -0.01 13 6 0.06 -0.04 0.13 0.01 -0.02 -0.07 0.03 0.05 0.01 14 1 0.10 -0.06 0.21 0.00 -0.01 -0.10 0.06 0.08 0.00 15 1 0.10 -0.05 0.03 -0.02 0.05 -0.04 0.06 -0.00 -0.03 16 1 0.06 0.13 -0.25 0.06 -0.04 0.11 -0.01 -0.09 0.03 17 1 -0.05 -0.04 0.03 0.10 0.02 -0.01 -0.06 0.02 -0.05 18 1 -0.05 -0.05 0.21 0.12 -0.00 -0.11 -0.04 0.08 0.00 19 1 0.02 0.15 -0.15 0.02 0.14 0.00 -0.08 -0.26 0.10 20 6 -0.02 -0.04 0.10 -0.00 -0.06 0.05 -0.00 0.01 0.08 21 6 -0.06 0.07 0.13 0.00 0.02 0.09 -0.01 -0.07 0.05 22 6 -0.07 0.04 0.02 0.01 0.03 0.03 -0.00 -0.03 0.00 23 6 -0.03 -0.09 -0.07 0.06 -0.06 -0.04 0.06 0.05 0.00 24 6 0.04 0.02 0.02 0.08 0.01 0.01 0.08 -0.03 -0.02 25 6 0.04 0.06 0.13 0.07 0.03 0.07 0.06 -0.06 0.03 26 1 0.10 0.12 0.20 0.13 0.07 0.13 0.10 -0.11 0.05 27 1 0.10 0.04 0.00 0.11 0.02 0.00 0.10 -0.06 -0.04 28 1 -0.04 -0.20 -0.18 0.05 -0.12 -0.11 0.07 0.14 -0.00 29 1 -0.12 0.08 0.00 -0.03 0.08 0.02 -0.06 -0.02 -0.03 30 1 -0.12 0.12 0.18 -0.02 0.05 0.11 -0.03 -0.10 0.05 31 1 -0.00 0.00 -0.12 -0.17 -0.03 -0.10 -0.01 -0.00 0.00 32 6 -0.01 0.02 -0.03 -0.03 0.03 -0.03 -0.06 -0.01 -0.07 33 8 -0.01 0.07 -0.02 0.05 0.25 -0.06 -0.00 0.25 -0.07 34 8 -0.02 0.02 -0.00 0.03 -0.05 0.01 -0.02 -0.15 0.04 35 6 -0.00 0.02 -0.02 -0.09 -0.09 -0.05 -0.09 -0.22 -0.02 36 1 0.00 -0.00 -0.02 -0.13 -0.13 -0.06 -0.13 -0.29 -0.03 37 1 0.00 0.02 -0.03 -0.12 0.01 -0.10 -0.12 -0.13 -0.09 38 1 0.00 0.03 -0.03 -0.12 -0.18 -0.05 -0.11 -0.28 -0.04 39 6 -0.03 -0.03 0.02 -0.04 -0.02 0.03 0.03 0.03 -0.07 40 8 -0.05 0.02 0.06 0.09 -0.21 -0.07 -0.03 0.21 0.05 41 8 -0.01 -0.06 0.04 -0.00 0.13 0.01 0.05 -0.10 -0.01 42 6 0.07 -0.04 -0.09 -0.13 0.12 0.13 0.08 -0.11 -0.09 43 1 0.07 0.09 -0.12 -0.14 -0.03 0.15 0.08 -0.03 -0.11 44 1 0.10 -0.08 -0.14 -0.18 0.21 0.19 0.10 -0.13 -0.13 45 1 0.12 -0.12 -0.14 -0.19 0.18 0.18 0.11 -0.17 -0.13 46 1 -0.01 -0.06 -0.11 -0.19 -0.06 0.09 -0.06 0.08 -0.03 25 26 27 A A A Frequencies -- 408.6801 414.9623 416.3206 Red. masses -- 4.4913 3.0285 3.0190 Frc consts -- 0.4420 0.3073 0.3083 IR Inten -- 1.2179 1.0789 0.6444 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.05 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 2 6 0.04 -0.05 -0.08 0.00 0.00 0.01 -0.00 -0.01 -0.01 3 6 0.05 -0.14 -0.11 -0.00 0.02 0.01 -0.00 -0.01 -0.01 4 6 0.15 0.05 -0.08 -0.02 0.01 0.00 -0.00 0.01 -0.01 5 1 0.26 0.19 -0.15 -0.03 0.02 0.01 -0.00 0.04 -0.01 6 6 0.14 0.01 0.07 -0.01 -0.02 -0.02 0.00 -0.01 0.01 7 6 0.05 -0.11 0.15 -0.01 0.01 -0.03 -0.00 -0.01 0.01 8 6 0.01 -0.09 0.07 0.00 0.01 -0.01 -0.00 -0.00 0.01 9 6 -0.03 -0.01 -0.06 -0.01 -0.14 0.17 0.00 0.02 -0.01 10 6 -0.03 0.05 -0.10 0.02 0.13 -0.15 -0.00 -0.01 0.01 11 6 -0.10 -0.07 0.09 0.01 0.01 -0.01 0.00 -0.01 0.01 12 6 -0.07 0.03 -0.01 -0.01 -0.14 0.17 0.01 0.01 -0.02 13 6 -0.05 0.07 -0.09 0.02 0.13 -0.15 0.00 -0.00 0.01 14 1 -0.09 0.15 -0.23 0.04 0.28 -0.35 0.01 -0.01 0.02 15 1 -0.06 0.05 -0.04 -0.02 -0.28 0.35 0.01 0.03 -0.04 16 1 -0.11 -0.15 0.21 0.01 0.03 -0.03 -0.00 -0.02 0.01 17 1 0.02 0.14 -0.18 0.04 0.27 -0.32 -0.01 -0.01 0.01 18 1 -0.04 0.02 -0.09 -0.03 -0.28 0.37 0.00 0.03 -0.03 19 1 0.24 0.09 0.10 -0.02 -0.04 -0.01 0.00 -0.03 0.01 20 6 0.00 -0.11 0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.01 21 6 -0.06 0.07 0.06 0.00 -0.03 -0.01 -0.02 -0.19 -0.09 22 6 -0.08 0.05 0.01 0.01 0.01 0.00 0.02 0.19 0.09 23 6 -0.09 -0.08 -0.06 0.01 0.01 0.01 -0.00 -0.01 0.00 24 6 -0.02 0.06 0.06 0.00 -0.02 -0.01 -0.02 -0.19 -0.08 25 6 -0.01 0.02 0.09 0.00 0.01 0.00 0.02 0.20 0.09 26 1 -0.01 0.06 0.12 0.01 0.01 0.01 0.04 0.41 0.20 27 1 0.05 0.14 0.06 -0.00 -0.05 -0.03 -0.05 -0.39 -0.18 28 1 -0.10 -0.18 -0.14 0.01 0.03 0.01 -0.00 -0.01 -0.00 29 1 -0.09 0.10 0.03 0.00 0.01 0.01 0.04 0.40 0.19 30 1 -0.12 0.15 0.14 0.00 -0.06 -0.03 -0.03 -0.42 -0.20 31 1 -0.06 -0.05 -0.15 0.01 0.00 0.01 -0.02 -0.01 -0.02 32 6 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 33 8 -0.01 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.02 0.01 34 8 -0.01 0.04 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 35 6 0.02 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 36 1 0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 37 1 0.03 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 38 1 0.03 0.08 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 39 6 0.03 0.03 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 40 8 -0.01 0.11 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.00 41 8 0.02 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 42 6 0.02 -0.03 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.00 43 1 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.01 44 1 0.03 -0.03 -0.03 -0.01 0.02 0.01 0.00 -0.00 -0.01 45 1 0.03 -0.03 -0.03 -0.01 0.01 0.01 0.00 -0.01 -0.01 46 1 -0.08 0.06 0.12 0.02 -0.01 -0.03 -0.01 0.01 0.01 28 29 30 A A A Frequencies -- 443.9971 451.4566 512.6540 Red. masses -- 3.9446 5.9616 3.5711 Frc consts -- 0.4582 0.7159 0.5530 IR Inten -- 4.3754 9.0499 4.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.10 0.20 -0.01 0.07 -0.03 -0.02 -0.02 2 6 -0.06 0.07 0.10 0.16 0.03 -0.05 0.02 -0.00 -0.03 3 6 -0.02 -0.03 0.07 0.13 0.15 -0.01 0.03 0.04 -0.03 4 6 -0.01 -0.21 0.10 0.16 -0.10 0.00 -0.02 -0.12 -0.07 5 1 -0.06 -0.51 0.14 0.16 -0.27 0.01 -0.07 -0.24 -0.05 6 6 0.01 0.26 0.02 0.16 -0.02 0.01 0.01 0.08 -0.11 7 6 0.01 0.03 0.08 0.13 0.11 -0.03 -0.03 -0.06 -0.01 8 6 0.00 -0.06 -0.03 0.05 0.03 -0.10 -0.03 -0.12 0.18 9 6 0.02 -0.07 -0.03 -0.04 -0.06 -0.05 -0.00 0.03 0.03 10 6 0.04 0.01 -0.02 -0.06 -0.06 0.01 0.01 0.07 -0.07 11 6 -0.00 0.01 0.02 -0.13 0.06 -0.05 0.02 -0.10 0.10 12 6 -0.04 -0.00 0.01 -0.10 0.01 0.04 0.03 0.06 -0.08 13 6 -0.03 -0.03 -0.06 -0.07 -0.02 0.02 0.02 0.01 0.02 14 1 -0.06 -0.02 -0.10 -0.16 -0.10 0.06 0.06 0.14 -0.12 15 1 -0.07 0.01 0.02 -0.08 -0.05 0.09 0.06 0.19 -0.25 16 1 -0.00 0.03 0.05 -0.12 0.11 -0.08 0.01 -0.15 0.15 17 1 0.09 0.04 -0.02 0.01 -0.09 0.11 -0.01 0.19 -0.25 18 1 0.04 -0.09 -0.02 -0.08 -0.09 0.03 0.01 0.14 -0.12 19 1 0.06 0.53 -0.05 0.19 -0.05 0.04 0.05 0.21 -0.13 20 6 -0.01 -0.01 -0.07 0.05 0.07 0.08 0.03 0.18 0.11 21 6 0.03 0.02 -0.05 -0.07 -0.04 -0.01 -0.01 -0.00 0.02 22 6 0.04 0.02 0.02 -0.10 -0.00 -0.04 -0.03 -0.09 -0.05 23 6 0.01 -0.04 0.01 -0.12 0.08 0.02 -0.00 0.13 0.05 24 6 -0.03 0.01 -0.00 -0.06 -0.07 0.01 -0.01 -0.09 -0.04 25 6 -0.01 0.06 -0.05 -0.04 -0.03 0.08 0.00 -0.01 0.03 26 1 -0.02 0.11 -0.04 -0.06 -0.07 0.04 -0.01 -0.18 -0.05 27 1 -0.08 0.03 0.03 0.01 -0.15 -0.07 -0.00 -0.28 -0.14 28 1 0.01 -0.08 0.03 -0.11 0.15 0.02 0.00 0.21 0.07 29 1 0.08 0.04 0.05 -0.09 -0.06 -0.05 -0.06 -0.29 -0.14 30 1 0.08 0.04 -0.07 -0.16 -0.14 -0.02 -0.05 -0.18 -0.05 31 1 -0.04 0.09 0.10 0.20 0.00 0.00 0.00 -0.02 -0.03 32 6 -0.07 0.01 0.01 -0.01 -0.01 -0.10 0.03 -0.01 -0.00 33 8 0.01 0.05 -0.06 -0.04 0.13 -0.03 0.00 -0.02 0.02 34 8 0.01 -0.07 -0.02 -0.05 -0.07 0.02 0.00 0.01 0.02 35 6 -0.02 -0.07 0.01 -0.02 -0.10 0.00 0.00 0.01 -0.00 36 1 -0.04 -0.05 0.01 -0.02 -0.15 -0.00 0.00 -0.01 -0.00 37 1 -0.04 -0.06 0.01 -0.01 -0.09 -0.02 0.00 0.02 -0.01 38 1 -0.03 -0.12 0.03 -0.02 -0.08 -0.02 0.00 0.01 -0.01 39 6 0.06 0.03 -0.02 0.05 -0.02 0.11 -0.02 -0.00 -0.01 40 8 -0.02 0.11 -0.01 -0.03 -0.10 -0.03 0.00 0.00 0.01 41 8 0.02 -0.05 -0.05 -0.08 0.04 -0.01 0.00 0.01 0.01 42 6 0.04 -0.07 -0.03 -0.02 0.07 0.04 -0.01 0.02 0.00 43 1 0.04 -0.07 -0.02 -0.00 0.06 0.06 -0.01 0.01 0.00 44 1 0.05 -0.09 -0.03 0.00 0.02 0.05 -0.01 0.03 0.00 45 1 0.04 -0.05 -0.02 -0.03 0.13 0.06 -0.01 0.01 0.00 46 1 -0.02 0.04 0.13 0.21 -0.12 0.03 -0.01 -0.00 -0.03 31 32 33 A A A Frequencies -- 545.1598 557.7352 578.6654 Red. masses -- 4.0553 5.4188 5.2867 Frc consts -- 0.7101 0.9931 1.0430 IR Inten -- 9.3774 0.5699 1.8260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.12 0.22 -0.01 0.12 -0.08 0.20 -0.08 2 6 0.01 -0.07 -0.12 0.18 0.01 -0.10 0.06 -0.05 -0.07 3 6 -0.06 -0.09 -0.11 -0.05 0.08 -0.03 -0.06 -0.02 0.03 4 6 -0.07 -0.02 -0.11 -0.20 -0.01 -0.09 0.00 0.00 0.09 5 1 0.08 0.09 -0.19 -0.21 -0.19 -0.07 0.08 -0.07 0.05 6 6 -0.07 0.05 0.15 -0.20 0.01 0.04 -0.00 0.04 0.16 7 6 -0.05 -0.00 0.15 -0.05 -0.00 0.00 0.05 0.35 -0.01 8 6 -0.02 0.08 -0.14 -0.04 -0.05 0.10 0.01 -0.11 0.04 9 6 0.01 -0.00 -0.03 -0.02 0.02 0.06 -0.01 -0.09 -0.04 10 6 0.02 -0.03 0.07 -0.02 0.07 -0.02 0.01 0.04 -0.04 11 6 0.05 0.08 -0.07 0.04 -0.05 0.06 -0.03 -0.02 0.08 12 6 -0.01 -0.06 0.05 0.05 0.03 -0.04 -0.01 0.06 -0.03 13 6 -0.00 -0.02 -0.06 0.03 -0.01 0.03 -0.00 -0.08 -0.02 14 1 -0.01 -0.14 0.08 0.09 0.08 -0.05 -0.06 -0.01 -0.18 15 1 -0.07 -0.17 0.23 0.05 0.12 -0.14 -0.04 0.19 -0.15 16 1 0.05 0.09 -0.07 0.04 -0.08 0.03 -0.02 -0.00 0.05 17 1 0.01 -0.15 0.23 -0.05 0.15 -0.15 0.09 0.17 -0.15 18 1 0.04 -0.13 0.10 -0.00 0.09 -0.04 0.05 -0.01 -0.19 19 1 0.06 0.17 0.18 -0.19 -0.09 0.08 -0.04 -0.33 0.27 20 6 -0.02 0.14 0.08 -0.05 -0.12 -0.06 -0.04 0.01 -0.01 21 6 0.00 0.01 0.06 0.03 -0.03 0.00 0.00 -0.00 0.01 22 6 -0.00 -0.08 -0.02 0.04 0.05 0.02 0.01 -0.01 0.02 23 6 0.05 0.09 0.04 0.04 -0.08 -0.04 0.04 -0.01 0.01 24 6 0.01 -0.06 -0.05 -0.01 0.08 -0.01 0.00 0.01 -0.02 25 6 0.01 0.02 0.01 -0.02 -0.02 -0.04 0.00 0.02 -0.04 26 1 0.03 -0.16 -0.05 0.02 0.12 0.05 0.02 0.00 -0.03 27 1 -0.01 -0.24 -0.13 -0.02 0.25 0.08 -0.04 -0.00 -0.00 28 1 0.05 0.11 0.04 0.04 -0.09 -0.01 0.04 -0.01 0.01 29 1 -0.06 -0.25 -0.12 0.04 0.22 0.08 -0.01 -0.01 0.01 30 1 -0.00 -0.15 -0.03 0.07 0.11 0.05 0.05 -0.01 -0.02 31 1 -0.13 -0.18 -0.15 0.19 -0.12 -0.01 0.07 -0.20 0.04 32 6 0.09 -0.02 -0.05 0.11 -0.03 -0.12 0.11 -0.04 -0.11 33 8 -0.01 -0.02 0.05 -0.05 0.02 0.04 -0.05 0.01 0.04 34 8 -0.01 0.04 0.03 -0.04 0.00 0.05 -0.05 0.01 0.03 35 6 0.01 0.04 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.00 36 1 0.02 -0.00 -0.01 0.01 -0.10 0.00 0.02 -0.04 0.00 37 1 0.02 0.04 -0.02 0.02 -0.02 -0.03 0.03 -0.02 -0.01 38 1 0.01 0.07 -0.03 0.01 0.02 -0.04 0.02 0.06 -0.03 39 6 0.06 0.03 0.01 0.17 0.01 0.15 -0.13 0.01 -0.07 40 8 -0.00 0.05 -0.02 -0.06 -0.01 -0.05 0.09 -0.11 -0.02 41 8 0.01 -0.02 -0.04 -0.06 0.01 -0.06 0.01 -0.06 0.07 42 6 0.02 -0.04 -0.01 -0.00 0.02 0.01 0.03 -0.10 -0.02 43 1 0.02 -0.05 -0.01 0.03 0.01 0.04 0.01 0.01 -0.06 44 1 0.02 -0.05 -0.01 0.03 -0.04 0.02 0.03 -0.09 -0.06 45 1 0.02 -0.02 -0.00 -0.00 0.10 0.04 0.06 -0.18 -0.07 46 1 -0.16 0.01 0.21 0.20 -0.23 0.07 -0.08 0.31 -0.06 34 35 36 A A A Frequencies -- 589.5007 626.2006 631.5672 Red. masses -- 5.3896 4.7718 6.5763 Frc consts -- 1.1035 1.1024 1.5455 IR Inten -- 4.1731 1.0192 1.1191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.12 0.05 -0.09 0.02 -0.01 0.02 -0.04 -0.08 2 6 -0.10 0.23 -0.00 0.08 -0.05 0.00 -0.05 0.05 -0.08 3 6 0.05 0.25 -0.16 0.08 0.20 0.04 -0.15 0.07 -0.05 4 6 0.04 -0.02 -0.19 0.01 -0.06 0.02 -0.02 -0.02 0.03 5 1 0.07 -0.34 -0.19 -0.07 -0.31 0.07 0.09 -0.16 -0.02 6 6 0.03 -0.02 -0.00 -0.00 0.06 -0.03 0.04 0.04 0.04 7 6 -0.08 0.12 0.03 -0.07 -0.15 0.09 0.15 -0.04 -0.00 8 6 -0.08 -0.01 -0.02 -0.06 0.06 -0.01 0.16 0.04 0.03 9 6 0.00 0.01 -0.00 0.07 0.09 0.04 0.10 -0.03 -0.01 10 6 0.02 0.03 0.03 0.07 -0.05 0.01 0.08 -0.16 -0.12 11 6 0.08 0.01 0.01 0.07 -0.01 -0.06 -0.16 -0.03 -0.04 12 6 0.00 -0.03 -0.02 -0.07 -0.10 -0.04 -0.10 0.02 0.00 13 6 -0.00 -0.06 -0.06 -0.07 0.04 -0.02 -0.06 0.15 0.12 14 1 0.03 -0.05 -0.04 0.01 0.02 0.10 -0.13 0.12 0.10 15 1 -0.07 0.00 0.01 -0.09 -0.17 0.05 0.09 -0.08 -0.06 16 1 0.08 0.01 0.00 0.07 0.06 0.05 -0.16 0.09 0.07 17 1 -0.02 0.01 0.03 -0.03 -0.16 0.07 0.16 -0.13 -0.09 18 1 0.09 -0.04 -0.02 0.06 0.03 0.13 -0.08 0.06 0.05 19 1 0.17 -0.21 0.15 0.06 0.27 -0.07 -0.05 0.09 -0.03 20 6 0.01 -0.07 0.03 0.06 -0.06 0.01 -0.18 -0.02 0.07 21 6 -0.00 -0.04 0.07 0.05 -0.04 -0.02 0.08 -0.10 0.22 22 6 -0.01 0.04 -0.01 0.05 0.07 -0.06 0.13 -0.01 -0.01 23 6 -0.02 -0.02 -0.05 -0.07 -0.03 -0.05 0.18 0.02 -0.06 24 6 0.01 0.03 0.01 -0.05 0.04 0.01 -0.10 0.10 -0.22 25 6 -0.01 -0.05 0.08 -0.05 -0.06 0.06 -0.13 0.02 0.01 26 1 0.04 0.01 0.15 -0.05 0.06 0.11 0.08 -0.05 0.13 27 1 0.09 0.12 0.01 0.05 0.19 0.04 -0.16 0.09 -0.19 28 1 -0.02 0.00 -0.04 -0.07 -0.02 0.05 0.16 -0.06 0.13 29 1 -0.04 0.13 -0.00 0.09 0.20 0.01 -0.09 0.06 -0.13 30 1 -0.07 0.02 0.14 -0.02 0.06 0.07 0.13 -0.09 0.20 31 1 -0.20 0.30 -0.13 0.09 -0.30 0.18 0.07 0.14 -0.06 32 6 -0.06 0.06 0.13 0.15 -0.07 -0.15 0.00 0.03 0.04 33 8 0.02 -0.18 0.00 -0.04 0.04 0.06 0.01 -0.07 0.01 34 8 0.11 -0.02 0.04 -0.06 0.02 0.03 0.05 0.01 0.03 35 6 -0.00 -0.08 0.02 0.00 0.02 -0.01 0.00 -0.00 0.00 36 1 -0.05 -0.11 0.01 0.03 -0.02 -0.00 -0.02 -0.04 -0.00 37 1 -0.07 0.04 -0.04 0.04 -0.01 -0.01 -0.02 0.05 -0.03 38 1 -0.04 -0.20 0.04 0.03 0.10 -0.04 -0.02 -0.05 0.00 39 6 0.01 0.02 0.03 -0.16 -0.00 -0.13 -0.01 -0.03 -0.00 40 8 0.02 -0.05 -0.03 0.06 -0.01 0.04 -0.01 -0.01 0.02 41 8 -0.02 -0.05 0.01 0.04 -0.00 0.06 -0.01 0.02 0.01 42 6 0.02 -0.08 -0.02 0.00 -0.01 -0.00 -0.01 0.04 0.01 43 1 0.03 -0.01 -0.03 -0.02 0.02 -0.03 -0.01 0.02 0.01 44 1 0.04 -0.12 -0.04 -0.02 0.04 -0.02 -0.02 0.04 0.01 45 1 0.05 -0.10 -0.03 0.01 -0.08 -0.03 -0.02 0.04 0.01 46 1 -0.07 0.08 0.05 -0.08 0.29 0.05 -0.10 -0.07 -0.01 37 38 39 A A A Frequencies -- 635.6224 640.6944 703.7195 Red. masses -- 6.3838 5.6216 3.2666 Frc consts -- 1.5196 1.3596 0.9531 IR Inten -- 0.4504 1.0410 16.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.03 -0.05 -0.07 0.03 0.05 -0.01 2 6 0.01 -0.04 0.03 -0.00 0.03 -0.08 0.04 0.06 -0.02 3 6 0.03 -0.02 0.03 -0.06 0.21 -0.04 0.01 -0.05 -0.00 4 6 0.01 -0.01 0.02 -0.00 -0.05 -0.01 -0.11 0.01 -0.06 5 1 -0.03 0.05 0.04 0.03 -0.34 -0.01 -0.13 -0.06 -0.04 6 6 0.00 -0.01 -0.02 0.03 0.04 -0.02 -0.11 0.03 0.05 7 6 -0.01 -0.05 0.00 0.06 -0.17 0.04 0.02 -0.05 0.02 8 6 -0.00 -0.08 -0.06 0.09 -0.04 -0.05 0.08 -0.06 0.07 9 6 -0.17 -0.09 -0.11 -0.10 -0.08 -0.11 0.03 -0.00 -0.09 10 6 -0.18 0.14 0.11 -0.12 0.03 0.05 0.01 -0.13 0.04 11 6 0.01 0.09 0.05 -0.08 0.07 0.01 -0.08 0.05 -0.06 12 6 0.19 0.11 0.12 0.13 0.11 0.13 0.02 -0.01 0.13 13 6 0.17 -0.11 -0.10 0.12 -0.00 -0.03 0.03 0.11 0.01 14 1 0.06 -0.17 -0.12 -0.01 -0.10 -0.01 -0.01 0.27 -0.24 15 1 0.09 0.14 0.19 0.14 0.03 0.21 0.14 0.05 -0.05 16 1 -0.01 -0.17 -0.13 -0.09 -0.12 -0.08 -0.06 0.25 -0.31 17 1 -0.08 0.15 0.18 0.00 0.01 0.18 0.11 0.02 -0.08 18 1 -0.08 -0.15 -0.12 -0.12 -0.13 -0.04 -0.03 0.21 -0.29 19 1 -0.01 0.07 -0.06 0.00 0.25 -0.10 -0.14 -0.04 0.05 20 6 0.03 -0.05 0.08 -0.10 0.01 -0.06 0.08 -0.06 -0.03 21 6 0.16 -0.06 0.10 -0.13 -0.01 -0.02 0.03 0.08 -0.06 22 6 0.19 0.06 -0.17 -0.14 -0.04 0.17 0.02 -0.04 -0.10 23 6 -0.03 0.05 -0.08 0.09 -0.07 0.04 -0.08 0.05 0.02 24 6 -0.17 0.07 -0.13 0.13 -0.01 0.05 0.01 -0.10 0.04 25 6 -0.16 -0.04 0.14 0.10 0.02 -0.14 0.03 0.02 0.07 26 1 -0.10 -0.06 0.18 0.14 0.10 -0.08 -0.03 0.22 0.12 27 1 -0.04 0.08 -0.20 -0.00 0.08 0.17 0.10 0.02 0.05 28 1 -0.05 -0.08 0.18 0.11 0.08 -0.13 -0.06 0.24 0.11 29 1 0.12 0.07 -0.20 -0.16 0.08 0.20 0.13 0.02 0.01 30 1 0.03 -0.07 0.16 0.02 0.09 -0.04 -0.01 0.24 0.04 31 1 0.03 -0.03 0.04 0.08 -0.02 0.03 0.02 0.12 -0.08 32 6 -0.01 -0.01 0.00 0.08 -0.01 -0.05 -0.03 0.03 0.02 33 8 0.01 0.03 -0.01 -0.01 -0.05 0.04 -0.01 -0.02 -0.02 34 8 -0.02 0.00 -0.02 0.02 0.02 0.05 0.02 -0.01 0.00 35 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 36 1 0.01 0.03 -0.00 -0.00 -0.05 -0.00 -0.01 -0.03 0.01 37 1 0.01 -0.01 0.01 -0.01 0.05 -0.04 -0.01 -0.00 -0.00 38 1 0.01 0.03 0.00 -0.01 -0.01 -0.02 -0.01 -0.05 0.01 39 6 -0.04 -0.01 -0.04 -0.09 -0.03 -0.07 -0.05 0.01 -0.03 40 8 0.00 0.01 0.02 0.01 -0.01 0.04 0.03 -0.03 -0.00 41 8 0.01 0.01 0.01 0.01 0.02 0.03 -0.02 -0.01 0.04 42 6 -0.00 0.02 0.00 -0.01 0.04 0.01 0.00 -0.01 0.00 43 1 -0.01 -0.00 0.00 -0.02 0.03 -0.00 -0.00 0.05 -0.01 44 1 -0.01 0.03 0.01 -0.03 0.06 0.01 0.01 -0.02 -0.02 45 1 -0.01 0.01 0.00 -0.02 0.01 -0.00 0.02 -0.04 -0.02 46 1 0.02 0.04 -0.01 -0.12 0.06 0.01 0.01 0.15 0.03 40 41 42 A A A Frequencies -- 705.9995 707.3048 732.9441 Red. masses -- 2.0777 2.1415 4.3424 Frc consts -- 0.6102 0.6312 1.3744 IR Inten -- 11.3748 11.9824 5.2578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.16 0.11 -0.06 2 6 -0.02 -0.03 0.01 -0.02 -0.03 0.01 0.18 0.13 0.00 3 6 -0.01 0.02 0.00 -0.01 0.03 0.00 0.01 -0.14 0.02 4 6 0.05 -0.01 0.03 0.06 0.01 0.03 0.01 0.02 0.01 5 1 0.06 0.00 0.02 0.05 -0.04 0.03 0.03 0.08 -0.00 6 6 0.05 -0.01 -0.03 0.06 -0.01 -0.02 0.01 0.02 -0.00 7 6 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.01 -0.14 0.04 8 6 -0.04 -0.06 0.08 -0.04 -0.00 0.00 -0.07 -0.02 0.03 9 6 -0.01 0.07 -0.04 -0.01 0.03 0.02 -0.03 0.10 0.03 10 6 -0.02 -0.05 0.12 -0.01 0.03 0.03 -0.04 0.06 0.06 11 6 0.04 0.04 -0.05 0.05 0.00 -0.00 0.09 0.02 -0.04 12 6 -0.02 -0.11 0.07 -0.02 -0.04 -0.02 -0.03 -0.07 -0.04 13 6 -0.01 0.01 -0.07 -0.02 -0.03 -0.03 -0.03 -0.02 -0.07 14 1 0.04 0.28 -0.40 0.02 0.01 -0.06 0.04 -0.05 0.04 15 1 -0.04 0.11 -0.15 -0.07 0.01 -0.03 -0.13 -0.14 0.13 16 1 0.08 0.32 -0.40 0.05 0.03 -0.03 0.07 -0.11 0.10 17 1 -0.04 0.11 -0.12 -0.06 0.03 -0.01 -0.18 -0.10 0.17 18 1 0.06 0.28 -0.34 0.03 0.03 -0.02 0.01 0.00 0.11 19 1 0.05 -0.03 -0.02 0.06 -0.03 -0.01 0.03 0.08 -0.02 20 6 -0.04 0.04 0.02 -0.05 -0.10 -0.05 -0.07 -0.03 -0.02 21 6 -0.02 -0.04 0.03 -0.01 0.05 0.06 -0.03 0.02 0.06 22 6 -0.01 0.03 0.05 -0.03 -0.14 -0.02 -0.03 -0.04 0.06 23 6 0.04 -0.03 -0.01 0.05 0.06 0.03 0.08 0.03 0.02 24 6 -0.00 0.06 -0.01 -0.02 -0.11 -0.09 -0.04 0.03 -0.08 25 6 -0.01 -0.01 -0.04 -0.00 0.09 0.00 -0.02 0.08 -0.06 26 1 0.01 -0.15 -0.08 0.07 0.42 0.20 0.01 -0.06 -0.10 27 1 -0.05 -0.03 -0.04 -0.05 0.16 0.06 -0.17 -0.17 -0.11 28 1 0.03 -0.17 -0.08 0.09 0.49 0.23 0.06 -0.16 -0.05 29 1 -0.07 -0.04 -0.02 -0.04 0.17 0.09 -0.12 -0.18 -0.06 30 1 -0.00 -0.16 -0.04 0.05 0.45 0.24 0.04 -0.07 -0.02 31 1 -0.01 -0.06 0.04 0.02 -0.06 0.06 0.24 0.28 -0.07 32 6 0.02 -0.02 -0.01 0.02 -0.02 -0.02 -0.06 0.08 0.03 33 8 0.00 0.01 0.01 0.00 0.01 0.01 -0.03 -0.01 -0.05 34 8 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.03 -0.01 35 6 -0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 -0.08 0.02 36 1 0.01 0.02 -0.00 0.01 0.02 -0.00 -0.02 -0.08 0.02 37 1 0.01 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.04 0.00 38 1 0.00 0.03 -0.00 0.01 0.03 -0.01 -0.01 -0.11 0.02 39 6 0.03 -0.01 0.02 0.03 -0.01 0.02 -0.10 0.03 -0.06 40 8 -0.02 0.01 0.00 -0.02 0.01 0.00 0.07 -0.07 -0.02 41 8 0.01 0.01 -0.03 0.01 0.01 -0.02 -0.06 -0.03 0.12 42 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 43 1 0.00 -0.03 0.01 0.00 -0.03 0.01 -0.01 0.18 -0.03 44 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.03 -0.04 -0.05 45 1 -0.01 0.03 0.01 -0.01 0.03 0.01 0.05 -0.08 -0.05 46 1 0.02 -0.08 -0.03 0.01 -0.08 -0.02 0.21 0.31 -0.04 43 44 45 A A A Frequencies -- 756.8962 772.6595 781.0164 Red. masses -- 4.0805 2.2495 2.3017 Frc consts -- 1.3773 0.7913 0.8272 IR Inten -- 15.9908 27.4570 62.3735 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 0.05 -0.01 0.05 0.03 0.02 -0.08 -0.02 2 6 0.12 -0.10 -0.01 0.00 -0.04 0.05 0.02 -0.04 -0.03 3 6 0.02 0.04 -0.06 0.02 -0.03 -0.00 -0.01 0.07 -0.01 4 6 -0.05 -0.03 -0.10 -0.02 -0.02 -0.05 -0.02 0.01 -0.00 5 1 0.04 0.02 -0.15 -0.05 0.11 -0.04 -0.00 -0.24 0.00 6 6 -0.05 0.01 0.10 0.02 -0.00 -0.06 -0.02 0.03 0.05 7 6 0.02 0.06 0.03 -0.02 0.03 -0.02 0.02 0.09 -0.01 8 6 -0.01 0.06 -0.07 0.00 -0.09 0.11 -0.02 -0.09 0.11 9 6 -0.01 -0.02 0.05 0.02 0.02 -0.06 0.00 0.05 -0.04 10 6 -0.00 0.02 0.01 0.01 -0.03 -0.02 0.00 0.01 0.00 11 6 0.02 -0.04 0.05 -0.02 0.06 -0.07 0.02 0.05 -0.07 12 6 -0.02 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.01 13 6 -0.02 -0.06 0.03 0.01 0.06 -0.03 -0.01 0.03 -0.05 14 1 0.00 0.05 -0.10 -0.01 -0.03 0.08 -0.01 -0.04 0.04 15 1 -0.03 0.18 -0.24 0.03 -0.24 0.30 -0.05 -0.25 0.29 16 1 0.04 0.17 -0.18 -0.05 -0.23 0.28 -0.02 -0.25 0.32 17 1 -0.01 0.17 -0.21 0.02 -0.24 0.28 -0.05 -0.24 0.29 18 1 0.01 0.04 -0.04 -0.00 -0.04 0.04 0.01 -0.03 0.05 19 1 0.04 0.07 0.13 0.05 -0.12 -0.00 -0.05 -0.21 0.13 20 6 -0.01 0.08 0.04 0.00 0.12 0.05 -0.00 -0.09 -0.04 21 6 -0.02 -0.07 -0.00 -0.02 -0.07 -0.00 0.01 0.04 -0.00 22 6 -0.02 -0.01 0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 23 6 0.02 -0.06 -0.03 0.02 -0.08 -0.03 -0.01 0.05 0.02 24 6 -0.00 0.02 -0.02 -0.01 0.02 -0.03 0.01 -0.01 0.02 25 6 -0.01 -0.04 -0.04 -0.02 -0.05 -0.04 0.01 0.03 0.03 26 1 0.01 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 -0.01 27 1 -0.01 0.25 0.11 -0.01 0.32 0.13 0.01 -0.24 -0.10 28 1 0.05 0.24 0.10 0.06 0.32 0.15 -0.04 -0.26 -0.12 29 1 -0.03 0.28 0.13 -0.02 0.33 0.15 0.01 -0.24 -0.11 30 1 0.01 0.10 0.07 0.01 0.06 0.06 -0.01 -0.04 -0.04 31 1 0.17 0.12 -0.12 -0.06 -0.07 0.03 0.10 0.04 -0.02 32 6 -0.15 -0.01 0.18 -0.02 -0.03 0.04 -0.04 -0.01 0.05 33 8 0.08 0.04 -0.02 0.03 0.03 0.01 0.03 0.00 0.00 34 8 -0.02 -0.02 -0.08 -0.04 -0.01 -0.04 0.00 -0.00 -0.01 35 6 -0.00 0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.01 36 1 0.02 0.13 -0.01 0.02 0.06 -0.00 0.01 0.04 -0.01 37 1 0.02 -0.07 0.07 0.02 -0.07 0.05 0.00 -0.00 0.01 38 1 0.02 0.05 0.02 0.02 0.06 0.01 0.00 0.02 0.00 39 6 -0.16 -0.07 -0.15 0.03 0.05 0.03 -0.04 -0.07 -0.03 40 8 0.00 0.02 0.08 0.02 -0.00 -0.04 -0.04 0.01 0.07 41 8 0.08 0.02 -0.02 -0.03 -0.01 0.02 0.07 0.03 -0.07 42 6 -0.00 0.03 0.00 0.00 -0.03 -0.00 0.00 0.03 -0.00 43 1 -0.03 -0.09 0.01 0.01 0.05 -0.01 -0.01 -0.14 0.02 44 1 -0.05 0.12 0.04 0.03 -0.06 -0.03 -0.05 0.10 0.05 45 1 -0.05 0.03 0.02 0.03 -0.04 -0.02 -0.06 0.08 0.04 46 1 0.17 0.16 0.07 0.06 0.06 -0.00 0.03 -0.09 -0.04 46 47 48 A A A Frequencies -- 781.6305 831.2692 850.2793 Red. masses -- 3.4526 5.2765 1.2664 Frc consts -- 1.2428 2.1482 0.5394 IR Inten -- 10.7735 0.9037 0.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.14 -0.02 -0.02 -0.18 0.00 -0.00 0.01 2 6 -0.00 -0.05 0.16 -0.02 -0.11 -0.15 0.01 0.00 0.01 3 6 0.06 0.06 -0.03 -0.08 0.13 -0.02 0.01 -0.01 0.00 4 6 -0.01 0.01 -0.12 0.01 -0.02 0.08 0.00 0.00 -0.00 5 1 -0.10 -0.10 -0.08 0.11 -0.24 0.04 -0.00 -0.00 0.00 6 6 0.00 -0.04 -0.09 -0.01 0.06 0.09 0.00 0.00 -0.00 7 6 -0.06 -0.01 -0.01 0.07 -0.06 0.03 -0.01 0.00 -0.00 8 6 0.03 0.03 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 9 6 0.02 -0.05 -0.02 -0.02 0.02 0.03 -0.00 -0.04 0.06 10 6 0.03 -0.05 -0.04 -0.03 0.03 0.04 -0.01 -0.05 0.05 11 6 -0.06 -0.01 0.02 0.03 -0.01 0.01 -0.01 -0.00 0.00 12 6 0.04 0.05 0.04 -0.03 -0.03 -0.03 0.00 0.04 -0.05 13 6 0.03 0.03 0.05 -0.02 -0.01 -0.04 0.01 0.05 -0.07 14 1 -0.00 0.03 0.02 -0.01 -0.09 0.07 -0.03 -0.33 0.43 15 1 0.12 0.07 -0.06 -0.09 -0.03 0.01 -0.03 -0.27 0.33 16 1 -0.05 0.06 -0.08 0.04 0.04 -0.05 -0.00 0.03 -0.03 17 1 0.11 0.03 -0.08 -0.07 0.09 -0.08 0.03 0.30 -0.38 18 1 -0.01 -0.02 -0.03 -0.01 0.07 -0.04 0.04 0.30 -0.39 19 1 0.08 -0.13 -0.02 -0.09 0.13 0.02 -0.01 -0.03 0.00 20 6 -0.03 -0.13 -0.06 -0.01 -0.02 -0.01 0.00 0.00 0.00 21 6 -0.02 0.04 0.07 0.02 -0.00 -0.04 -0.00 -0.01 0.00 22 6 -0.04 -0.02 0.06 0.03 0.02 -0.05 -0.00 -0.01 0.00 23 6 0.06 0.07 0.04 -0.04 0.02 0.00 0.00 -0.00 0.00 24 6 -0.02 0.02 -0.05 0.04 -0.02 0.06 -0.00 0.01 -0.00 25 6 -0.01 0.07 -0.02 0.02 -0.01 0.05 -0.00 0.01 -0.00 26 1 0.01 -0.02 -0.04 0.02 -0.06 0.03 -0.00 -0.03 -0.02 27 1 -0.12 -0.30 -0.16 0.10 -0.13 -0.03 -0.01 -0.03 -0.02 28 1 0.02 -0.36 -0.17 -0.05 -0.09 -0.06 0.00 -0.00 0.00 29 1 -0.14 -0.34 -0.14 0.09 -0.01 -0.02 -0.01 0.03 0.02 30 1 -0.01 -0.07 0.01 0.01 0.10 0.01 0.00 0.04 0.02 31 1 -0.11 -0.18 0.17 0.12 0.04 -0.14 0.00 0.00 0.00 32 6 0.01 -0.08 0.04 -0.06 -0.10 0.18 -0.00 0.00 -0.01 33 8 0.07 0.07 0.05 0.14 0.03 0.08 -0.01 -0.00 -0.01 34 8 -0.10 -0.02 -0.09 -0.09 -0.03 -0.12 0.01 0.00 0.01 35 6 -0.01 0.02 -0.01 -0.01 0.04 -0.03 0.00 -0.00 0.00 36 1 0.05 0.13 -0.00 0.06 0.22 -0.01 -0.00 -0.01 0.00 37 1 0.06 -0.16 0.10 0.07 -0.20 0.14 -0.00 0.01 -0.01 38 1 0.04 0.13 0.01 0.05 0.18 0.02 -0.00 -0.01 -0.00 39 6 -0.02 0.05 -0.02 0.14 0.12 0.06 -0.01 -0.01 -0.01 40 8 0.04 0.01 -0.03 0.07 0.02 -0.14 -0.00 -0.00 0.01 41 8 -0.02 -0.01 0.03 -0.15 -0.06 0.13 0.01 0.00 -0.01 42 6 0.01 -0.04 -0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 43 1 0.01 0.04 -0.02 0.01 0.35 -0.02 -0.00 -0.02 0.00 44 1 0.03 -0.06 -0.03 0.08 -0.13 -0.09 -0.00 0.01 0.00 45 1 0.03 -0.07 -0.03 0.09 -0.08 -0.07 -0.00 0.00 0.00 46 1 0.15 0.20 0.09 -0.16 -0.16 -0.13 -0.00 -0.00 0.01 49 50 51 A A A Frequencies -- 851.2395 876.1503 890.6491 Red. masses -- 1.2623 2.3216 1.9863 Frc consts -- 0.5389 1.0500 0.9283 IR Inten -- 0.2740 18.6745 13.1326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.03 -0.05 0.07 -0.02 0.07 -0.04 2 6 0.00 -0.00 0.00 0.00 -0.11 -0.02 0.01 0.11 -0.02 3 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.01 0.02 -0.01 4 6 -0.00 -0.01 -0.00 -0.02 -0.09 0.02 -0.01 -0.07 0.02 5 1 0.01 0.05 -0.01 0.02 0.57 -0.04 0.08 0.58 -0.06 6 6 -0.01 -0.00 -0.00 -0.01 -0.09 0.01 -0.01 -0.08 0.03 7 6 -0.01 0.00 -0.00 -0.01 0.08 -0.03 -0.01 0.02 -0.00 8 6 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.01 0.01 9 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.00 10 6 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 0.01 -0.01 12 6 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 14 1 0.00 0.03 -0.03 0.01 0.06 -0.07 0.00 0.04 -0.05 15 1 0.01 0.02 -0.02 -0.01 -0.04 0.06 -0.01 -0.03 0.04 16 1 -0.00 -0.01 0.01 -0.01 -0.10 0.14 -0.00 -0.06 0.09 17 1 0.01 -0.03 0.03 0.02 -0.03 0.03 0.02 0.00 -0.01 18 1 -0.00 -0.02 0.03 -0.00 0.08 -0.11 -0.01 0.06 -0.08 19 1 0.00 0.02 -0.01 0.03 0.50 -0.17 0.05 0.62 -0.18 20 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 21 6 -0.01 -0.08 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 22 6 -0.01 -0.06 -0.03 -0.00 0.01 0.01 0.00 0.00 -0.01 23 6 0.01 0.01 0.00 0.01 0.03 0.01 0.00 0.01 0.00 24 6 0.01 0.06 0.03 0.01 -0.01 0.00 0.01 -0.01 0.01 25 6 0.00 0.07 0.04 -0.00 -0.02 -0.00 0.00 -0.01 0.01 26 1 -0.04 -0.43 -0.22 0.00 0.17 0.08 -0.01 0.05 0.03 27 1 -0.04 -0.44 -0.21 0.01 0.00 0.00 0.03 -0.01 0.00 28 1 0.00 -0.05 -0.02 -0.01 -0.18 -0.10 -0.01 -0.05 -0.04 29 1 0.03 0.39 0.18 -0.02 -0.12 -0.06 0.00 -0.01 -0.01 30 1 0.04 0.50 0.24 0.00 0.07 0.04 0.02 0.04 0.01 31 1 0.01 0.00 0.01 -0.00 -0.11 -0.02 0.01 0.14 -0.05 32 6 -0.00 0.00 -0.01 -0.07 0.02 -0.00 0.06 -0.01 0.01 33 8 -0.01 -0.00 -0.01 -0.05 -0.01 -0.06 0.05 0.00 0.06 34 8 0.01 0.00 0.01 0.09 0.00 0.07 -0.08 0.00 -0.08 35 6 0.00 0.00 0.00 0.01 0.06 -0.01 -0.01 -0.07 0.01 36 1 -0.00 -0.01 -0.00 -0.04 -0.05 -0.02 0.04 0.04 0.02 37 1 -0.01 0.02 -0.01 -0.05 0.21 -0.10 0.05 -0.21 0.10 38 1 -0.00 -0.01 -0.00 -0.03 -0.06 -0.02 0.03 0.05 0.03 39 6 -0.00 0.00 -0.00 -0.02 0.05 -0.05 0.00 -0.04 0.04 40 8 0.00 0.00 -0.00 0.06 0.03 -0.05 -0.04 -0.03 0.05 41 8 0.00 0.00 -0.00 -0.04 -0.02 0.06 0.04 0.02 -0.05 42 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.02 -0.01 43 1 0.00 -0.00 -0.00 -0.00 0.15 -0.02 0.00 -0.15 0.01 44 1 0.00 -0.00 0.00 0.03 -0.05 -0.05 -0.03 0.04 0.04 45 1 0.00 -0.00 -0.00 0.04 -0.06 -0.04 -0.04 0.04 0.03 46 1 0.00 0.00 0.00 0.05 -0.03 0.06 -0.06 0.06 -0.02 52 53 54 A A A Frequencies -- 914.9346 925.3652 938.5244 Red. masses -- 1.5865 1.4781 4.1697 Frc consts -- 0.7825 0.7457 2.1639 IR Inten -- 3.2943 1.5329 2.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 0.01 -0.01 0.00 -0.14 0.07 -0.10 2 6 -0.05 0.02 0.03 0.01 -0.01 0.00 0.16 -0.09 -0.13 3 6 -0.04 -0.01 -0.03 -0.01 0.04 -0.00 0.16 0.04 0.08 4 6 0.00 0.04 -0.01 -0.01 -0.03 0.01 0.05 0.02 0.06 5 1 0.05 -0.20 -0.02 0.02 0.16 -0.02 -0.08 -0.16 0.14 6 6 -0.00 -0.04 0.01 -0.00 -0.02 0.00 -0.05 0.00 0.02 7 6 0.04 0.01 -0.03 -0.01 0.03 -0.01 -0.15 -0.03 0.07 8 6 0.02 0.02 -0.02 -0.01 -0.04 0.05 -0.07 0.04 -0.04 9 6 -0.01 -0.03 0.06 0.00 0.04 -0.06 0.01 -0.07 0.01 10 6 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.05 -0.06 -0.04 11 6 0.01 0.04 -0.05 -0.01 -0.04 0.06 -0.01 0.03 -0.03 12 6 -0.01 -0.00 -0.02 0.00 -0.00 0.01 0.05 0.05 0.05 13 6 -0.01 -0.04 0.05 0.01 0.05 -0.06 0.01 -0.00 0.06 14 1 0.01 0.20 -0.28 -0.01 -0.23 0.31 0.04 0.17 -0.15 15 1 -0.03 -0.06 0.06 0.01 0.04 -0.04 0.11 0.05 -0.00 16 1 -0.02 -0.27 0.31 0.03 0.27 -0.31 -0.03 -0.16 0.21 17 1 -0.03 0.02 -0.01 0.01 -0.04 0.04 0.13 -0.02 -0.03 18 1 0.01 0.23 -0.28 -0.03 -0.22 0.29 0.04 0.09 -0.23 19 1 -0.04 0.15 -0.08 0.02 0.14 -0.04 0.01 0.15 0.01 20 6 -0.02 -0.03 -0.02 -0.02 -0.05 -0.03 0.08 -0.07 -0.02 21 6 0.01 0.06 0.02 0.01 0.07 0.03 -0.01 0.03 0.05 22 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.06 -0.02 0.07 23 6 -0.01 -0.06 -0.03 -0.01 -0.06 -0.03 0.01 -0.05 -0.02 24 6 0.02 -0.00 0.02 0.01 0.00 0.01 -0.06 0.04 -0.08 25 6 0.01 0.05 0.04 0.00 0.06 0.04 -0.00 0.07 -0.03 26 1 -0.02 -0.32 -0.14 -0.03 -0.32 -0.16 -0.05 -0.21 -0.19 27 1 0.03 -0.04 -0.01 0.02 -0.05 -0.02 -0.15 0.01 -0.05 28 1 0.03 0.38 0.16 0.04 0.38 0.16 0.04 0.27 0.15 29 1 0.03 0.09 0.03 0.01 0.05 0.02 -0.12 -0.06 0.01 30 1 -0.02 -0.31 -0.16 -0.02 -0.34 -0.17 -0.05 -0.25 -0.07 31 1 -0.05 -0.01 0.05 0.02 -0.01 0.01 0.13 -0.03 -0.18 32 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.11 0.02 0.08 33 8 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.05 34 8 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.01 0.01 35 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 36 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 37 1 0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.02 0.09 -0.04 38 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 39 6 -0.02 -0.00 -0.04 -0.00 0.00 -0.01 0.05 0.04 0.12 40 8 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.04 -0.03 0.01 41 8 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.02 0.04 -0.05 42 6 -0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.06 -0.01 43 1 -0.01 0.06 -0.00 -0.00 0.01 -0.00 0.02 -0.14 0.01 44 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.04 0.02 45 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 46 1 0.05 0.01 0.04 0.03 -0.01 -0.01 -0.16 -0.02 -0.10 55 56 57 A A A Frequencies -- 947.7712 964.1099 965.2367 Red. masses -- 1.5908 1.4810 1.3951 Frc consts -- 0.8419 0.8111 0.7658 IR Inten -- 0.4845 0.2445 0.1317 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.05 0.02 0.00 0.02 0.01 2 6 -0.01 -0.01 0.00 0.01 -0.03 -0.02 0.01 -0.02 -0.02 3 6 -0.01 0.06 -0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 4 6 -0.02 -0.13 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 5 1 0.03 0.66 -0.06 -0.03 -0.07 0.02 -0.03 -0.03 0.02 6 6 0.02 0.13 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.01 7 6 0.01 -0.06 0.02 0.03 -0.02 -0.01 0.02 -0.01 -0.01 8 6 0.02 0.02 -0.03 0.01 -0.01 0.00 0.01 -0.00 -0.00 9 6 0.00 0.00 0.03 -0.00 0.05 -0.07 0.00 -0.01 0.03 10 6 -0.02 0.01 0.01 -0.01 -0.04 0.07 -0.01 0.02 -0.01 11 6 -0.00 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.01 -0.00 0.05 -0.08 -0.01 -0.02 0.02 13 6 -0.00 -0.02 0.02 -0.01 -0.04 0.06 0.00 0.01 -0.02 14 1 -0.00 0.07 -0.11 0.01 0.24 -0.30 -0.01 -0.08 0.09 15 1 -0.00 -0.02 0.00 -0.05 -0.34 0.40 -0.00 0.10 -0.13 16 1 -0.02 -0.09 0.08 0.02 0.04 -0.05 -0.00 -0.02 0.01 17 1 -0.03 0.04 -0.03 0.02 0.31 -0.37 -0.03 -0.08 0.11 18 1 0.03 0.06 -0.06 -0.05 -0.28 0.38 0.01 0.09 -0.11 19 1 -0.03 -0.62 0.20 -0.01 0.05 -0.05 -0.02 0.01 -0.03 20 6 -0.02 -0.03 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 0.03 0.01 0.00 0.02 0.00 0.01 0.06 0.04 22 6 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.00 -0.08 -0.04 23 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 24 6 0.01 -0.00 0.01 0.01 0.01 0.02 0.01 0.07 0.04 25 6 -0.00 0.01 0.02 0.00 -0.02 -0.01 -0.00 -0.07 -0.04 26 1 -0.03 -0.08 -0.03 0.02 0.08 0.05 0.05 0.40 0.20 27 1 0.03 -0.03 -0.01 0.00 -0.10 -0.04 -0.04 -0.41 -0.19 28 1 0.02 0.11 0.03 -0.01 -0.01 -0.00 -0.02 -0.08 -0.03 29 1 0.00 0.00 -0.01 0.03 0.11 0.04 0.05 0.49 0.22 30 1 -0.00 -0.10 -0.06 -0.00 -0.08 -0.04 -0.03 -0.36 -0.17 31 1 -0.01 -0.03 0.01 -0.02 -0.06 -0.02 -0.03 -0.04 -0.03 32 6 -0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.01 0.00 0.01 33 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 34 8 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 35 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 36 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 37 1 -0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.00 0.01 -0.00 38 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 39 6 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.01 0.01 0.01 40 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 41 8 0.00 0.00 -0.01 0.01 0.03 -0.02 0.01 0.02 -0.01 42 6 0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.01 -0.02 -0.00 43 1 0.00 -0.02 0.00 0.01 -0.06 -0.00 0.00 -0.04 -0.00 44 1 -0.00 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.00 45 1 -0.01 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 46 1 0.01 0.04 -0.01 -0.01 0.08 0.03 -0.02 0.04 0.03 58 59 60 A A A Frequencies -- 967.6145 990.5757 991.6493 Red. masses -- 3.3568 2.4982 1.3000 Frc consts -- 1.8518 1.4443 0.7532 IR Inten -- 0.3665 4.3736 0.5525 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.18 0.10 0.00 0.07 -0.16 -0.00 0.01 -0.03 2 6 0.00 -0.08 -0.07 -0.02 -0.04 0.17 -0.01 -0.01 0.03 3 6 -0.08 0.02 -0.01 -0.01 0.00 -0.03 0.01 -0.00 -0.01 4 6 -0.03 0.02 0.04 -0.03 -0.00 -0.11 -0.00 -0.00 -0.02 5 1 -0.06 -0.18 0.07 0.08 -0.03 -0.17 0.02 0.00 -0.03 6 6 0.04 -0.04 -0.09 -0.00 0.00 0.08 -0.01 0.00 0.02 7 6 0.11 -0.08 -0.05 0.03 -0.02 0.03 0.01 -0.01 0.01 8 6 0.06 -0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 9 6 0.00 0.01 0.05 -0.00 0.01 -0.01 -0.00 -0.02 0.03 10 6 -0.04 0.07 0.01 -0.01 -0.01 0.04 -0.00 0.05 -0.05 11 6 0.00 -0.00 -0.01 0.01 0.03 -0.03 -0.01 -0.05 0.06 12 6 -0.04 -0.06 0.00 -0.02 -0.04 0.02 0.00 0.04 -0.06 13 6 0.00 0.01 -0.04 0.00 0.01 -0.02 -0.00 -0.02 0.02 14 1 -0.03 -0.16 0.15 0.01 -0.09 0.11 0.01 0.14 -0.19 15 1 -0.05 0.13 -0.21 -0.02 0.16 -0.21 -0.03 -0.31 0.36 16 1 -0.00 -0.03 -0.02 -0.02 -0.15 0.21 0.04 0.31 -0.39 17 1 -0.12 -0.11 0.18 0.01 0.16 -0.17 -0.05 -0.31 0.39 18 1 -0.01 0.17 -0.12 -0.02 -0.06 0.08 0.03 0.18 -0.24 19 1 -0.13 0.08 -0.23 0.13 0.25 0.08 0.00 0.04 0.01 20 6 -0.05 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 21 6 -0.00 -0.02 -0.04 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 22 6 0.04 0.06 -0.02 0.01 0.03 0.01 -0.00 0.02 0.01 23 6 -0.00 -0.01 -0.00 0.00 -0.04 -0.02 -0.00 -0.02 -0.01 24 6 0.03 -0.05 0.03 0.01 0.04 0.02 -0.00 0.03 0.01 25 6 0.00 0.03 0.04 -0.01 -0.03 -0.00 -0.00 -0.01 -0.01 26 1 -0.00 -0.21 -0.07 0.02 0.16 0.11 0.01 0.09 0.05 27 1 0.08 0.16 0.11 -0.01 -0.27 -0.13 -0.02 -0.15 -0.08 28 1 0.01 0.05 0.02 0.03 0.25 0.10 0.01 0.14 0.06 29 1 0.05 -0.24 -0.13 -0.01 -0.22 -0.10 -0.02 -0.13 -0.05 30 1 0.02 0.20 0.07 0.00 0.10 0.04 0.00 0.06 0.03 31 1 -0.12 -0.19 -0.07 0.12 -0.07 0.29 0.01 -0.01 0.04 32 6 -0.07 -0.02 0.05 -0.02 -0.04 -0.02 -0.00 -0.01 -0.00 33 8 0.00 0.00 -0.02 -0.03 0.02 -0.03 -0.01 0.00 -0.01 34 8 0.03 -0.04 0.02 0.03 -0.05 0.05 0.01 -0.01 0.01 35 6 -0.00 0.07 -0.02 -0.00 0.08 -0.02 -0.00 0.02 -0.00 36 1 -0.01 0.04 -0.02 -0.02 0.02 -0.03 -0.00 0.00 -0.00 37 1 -0.01 0.08 -0.02 -0.02 0.13 -0.05 -0.00 0.02 -0.01 38 1 -0.01 0.03 -0.01 -0.02 0.02 -0.02 -0.00 0.00 -0.00 39 6 -0.06 0.06 0.08 0.06 -0.02 0.06 0.01 -0.00 0.01 40 8 -0.03 -0.05 0.03 -0.03 -0.03 0.01 -0.01 -0.01 0.00 41 8 0.04 0.11 -0.05 0.00 -0.01 -0.02 0.00 -0.00 -0.00 42 6 0.03 -0.15 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.00 43 1 0.03 -0.25 -0.01 0.00 -0.05 0.01 0.00 -0.01 0.00 44 1 -0.01 -0.07 0.02 -0.01 0.04 0.02 -0.00 0.01 0.00 45 1 -0.01 -0.06 0.03 -0.03 0.05 0.02 -0.00 0.01 0.00 46 1 -0.06 0.27 0.18 0.19 0.17 -0.24 0.03 0.04 -0.04 61 62 63 A A A Frequencies -- 992.3664 1015.5545 1016.0333 Red. masses -- 1.4324 5.8402 5.8374 Frc consts -- 0.8311 3.5488 3.5504 IR Inten -- 0.9636 0.7858 0.8037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 -0.02 -0.01 0.01 -0.00 -0.00 0.01 2 6 -0.00 -0.02 0.06 -0.00 0.01 -0.02 -0.03 0.01 -0.00 3 6 -0.00 0.01 -0.02 0.05 -0.00 0.02 0.05 0.00 0.01 4 6 -0.00 -0.00 -0.04 -0.02 0.01 -0.01 -0.00 -0.01 -0.01 5 1 0.06 -0.02 -0.07 -0.11 -0.05 0.04 -0.02 0.05 0.00 6 6 -0.01 0.00 0.03 -0.00 -0.01 0.01 -0.03 0.01 0.01 7 6 0.00 -0.01 0.01 0.04 0.01 -0.01 0.06 -0.01 -0.02 8 6 0.00 0.00 -0.00 0.03 -0.00 0.00 0.05 -0.01 0.00 9 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.17 -0.25 -0.21 10 6 -0.00 0.01 -0.01 -0.01 0.02 0.02 -0.05 0.10 0.06 11 6 0.00 -0.01 0.01 0.00 0.00 -0.00 0.33 -0.02 0.01 12 6 -0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.05 -0.09 -0.06 13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 0.29 0.20 14 1 0.01 0.03 -0.03 -0.01 -0.01 -0.00 -0.05 0.26 0.35 15 1 -0.01 -0.06 0.06 -0.02 -0.01 -0.02 0.02 -0.07 -0.13 16 1 0.01 0.06 -0.07 -0.00 -0.00 0.00 0.34 -0.04 0.01 17 1 -0.01 -0.06 0.08 -0.02 0.02 0.01 0.01 0.09 0.11 18 1 0.00 0.04 -0.06 -0.01 -0.00 0.02 -0.07 -0.28 -0.29 19 1 0.03 0.09 0.03 -0.02 0.03 -0.01 -0.12 -0.06 -0.01 20 6 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.05 -0.01 -0.00 21 6 0.00 0.03 0.01 -0.14 0.17 -0.31 0.01 -0.01 0.02 22 6 -0.01 -0.06 -0.03 -0.05 -0.05 0.10 -0.02 -0.01 0.03 23 6 0.01 0.07 0.03 0.33 -0.04 0.01 -0.01 0.00 0.00 24 6 -0.00 -0.07 -0.03 -0.04 0.06 -0.10 -0.02 0.01 -0.03 25 6 -0.00 0.03 0.03 -0.18 -0.13 0.30 0.01 0.01 -0.02 26 1 -0.04 -0.28 -0.13 -0.07 -0.11 0.40 -0.01 -0.00 -0.04 27 1 0.06 0.46 0.22 0.02 0.01 -0.14 -0.03 0.02 -0.02 28 1 -0.04 -0.44 -0.21 0.34 -0.03 0.02 -0.02 -0.00 0.00 29 1 0.03 0.42 0.18 0.02 -0.03 0.14 -0.03 -0.01 0.02 30 1 -0.01 -0.21 -0.11 -0.03 0.12 -0.41 -0.01 -0.01 0.03 31 1 0.04 -0.04 0.11 -0.05 -0.00 -0.05 -0.10 -0.00 -0.05 32 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 33 8 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 34 8 0.01 -0.02 0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.00 35 6 -0.00 0.03 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 36 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 37 1 -0.01 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 38 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 39 6 0.02 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 8 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 41 8 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 42 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 43 1 0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 44 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 45 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 46 1 0.09 0.07 -0.10 -0.10 -0.03 0.05 -0.06 -0.01 0.04 64 65 66 A A A Frequencies -- 1020.9108 1037.2003 1050.2948 Red. masses -- 4.6881 6.4009 4.6615 Frc consts -- 2.8789 4.0571 3.0297 IR Inten -- 4.8007 62.1930 14.1728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 -0.12 -0.12 -0.06 0.04 -0.18 -0.05 2 6 -0.09 0.04 -0.01 0.08 -0.16 0.13 -0.02 0.12 0.04 3 6 0.21 0.01 0.06 -0.02 0.03 -0.01 0.01 -0.03 -0.03 4 6 -0.08 -0.02 -0.06 -0.07 -0.00 -0.10 0.05 -0.01 -0.01 5 1 -0.25 0.13 0.02 -0.03 -0.05 -0.12 0.23 0.10 -0.10 6 6 -0.10 0.00 0.07 0.03 0.00 0.04 -0.05 0.03 0.06 7 6 0.19 0.00 -0.06 0.07 0.01 0.02 -0.02 0.00 -0.01 8 6 0.17 -0.03 0.02 0.08 0.00 0.00 -0.03 -0.00 0.00 9 6 0.05 0.09 0.05 0.01 -0.01 -0.00 -0.01 0.02 0.01 10 6 -0.07 0.09 0.08 -0.03 0.06 0.05 0.01 -0.05 -0.04 11 6 -0.08 0.00 -0.01 -0.02 0.00 0.00 0.03 -0.00 -0.00 12 6 -0.08 -0.08 -0.07 -0.04 -0.06 -0.05 0.02 0.05 0.04 13 6 0.04 -0.06 -0.06 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 14 1 -0.01 -0.12 -0.05 0.03 0.00 -0.01 -0.08 -0.03 -0.03 15 1 -0.10 -0.06 -0.10 -0.02 -0.07 -0.06 -0.03 0.08 0.07 16 1 -0.09 -0.02 0.00 -0.03 0.01 0.01 0.04 -0.01 -0.01 17 1 -0.12 0.13 0.02 0.01 0.08 0.07 -0.06 -0.07 -0.07 18 1 -0.02 0.04 0.20 0.03 -0.01 -0.02 -0.06 0.03 0.05 19 1 -0.28 0.08 -0.06 0.13 0.05 0.08 -0.07 -0.04 0.08 20 6 0.19 -0.04 0.00 -0.03 -0.01 -0.00 0.02 0.01 -0.00 21 6 0.03 -0.03 0.07 0.00 -0.01 0.01 0.02 0.00 -0.01 22 6 -0.09 -0.05 0.11 0.01 0.01 -0.02 -0.02 -0.02 0.05 23 6 -0.06 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.01 24 6 -0.08 0.06 -0.13 0.01 -0.01 0.02 -0.01 0.02 -0.04 25 6 0.04 0.05 -0.07 0.00 0.01 -0.01 0.01 -0.02 0.02 26 1 -0.03 -0.04 -0.18 -0.02 -0.03 -0.04 0.07 0.01 0.07 27 1 -0.12 0.11 -0.09 0.00 -0.00 0.04 0.08 0.02 -0.09 28 1 -0.08 -0.02 0.01 -0.00 -0.00 -0.01 -0.04 0.02 -0.02 29 1 -0.11 -0.02 0.12 0.00 0.00 -0.04 0.03 -0.04 0.09 30 1 -0.03 -0.07 0.09 0.00 -0.00 0.01 0.10 0.01 -0.04 31 1 -0.33 0.03 -0.19 0.27 -0.20 0.31 0.19 0.32 0.06 32 6 0.03 -0.03 -0.02 -0.00 0.16 0.00 0.04 -0.07 -0.05 33 8 0.01 -0.00 0.01 -0.03 -0.01 -0.04 0.01 0.01 0.02 34 8 -0.00 -0.02 0.01 -0.01 0.29 -0.10 -0.00 -0.11 0.04 35 6 -0.00 0.02 -0.01 0.05 -0.31 0.14 -0.02 0.11 -0.05 36 1 0.01 0.04 -0.01 -0.03 -0.28 0.11 0.01 0.11 -0.04 37 1 0.01 -0.01 0.01 -0.04 -0.06 -0.02 0.02 0.01 0.01 38 1 0.00 0.04 -0.00 0.03 -0.28 0.05 -0.01 0.11 -0.01 39 6 0.02 -0.01 -0.00 -0.00 0.09 0.06 -0.09 0.11 -0.00 40 8 0.00 0.01 -0.01 0.01 0.01 -0.03 0.03 0.01 -0.02 41 8 -0.01 -0.00 0.01 -0.03 0.15 0.01 -0.04 0.26 0.03 42 6 -0.00 0.00 0.00 0.02 -0.18 -0.00 0.03 -0.29 0.00 43 1 -0.00 0.03 -0.00 0.03 -0.03 -0.02 0.03 -0.03 -0.04 44 1 0.00 -0.00 -0.00 0.02 -0.16 -0.04 0.03 -0.23 -0.06 45 1 0.00 0.00 -0.00 0.05 -0.14 -0.01 0.08 -0.23 -0.01 46 1 -0.31 -0.01 0.15 -0.03 -0.16 -0.12 0.14 -0.43 -0.17 67 68 69 A A A Frequencies -- 1062.2035 1066.2936 1081.9041 Red. masses -- 2.3236 1.9861 2.2233 Frc consts -- 1.5447 1.3305 1.5333 IR Inten -- 1.1067 7.2339 7.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 -0.01 -0.00 -0.01 -0.09 -0.04 0.01 2 6 -0.04 -0.06 0.02 -0.02 -0.00 0.01 0.08 0.06 -0.01 3 6 -0.02 0.02 -0.03 0.05 0.00 0.01 -0.03 -0.01 0.07 4 6 0.03 -0.01 0.02 -0.01 -0.00 -0.02 -0.14 0.02 -0.07 5 1 0.15 -0.02 -0.04 -0.07 -0.00 0.01 -0.45 0.07 0.07 6 6 -0.03 0.01 0.01 -0.02 0.00 0.02 0.14 -0.04 -0.05 7 6 0.03 -0.02 -0.03 0.06 -0.00 -0.01 0.03 0.04 0.06 8 6 -0.01 -0.01 -0.00 0.03 -0.01 0.00 0.05 0.03 0.01 9 6 -0.04 0.03 0.02 -0.04 0.03 0.02 -0.03 -0.01 -0.00 10 6 0.00 -0.09 -0.07 -0.01 -0.08 -0.06 -0.01 -0.03 -0.03 11 6 0.11 -0.01 0.00 0.11 -0.01 0.00 0.05 0.01 0.01 12 6 0.02 0.09 0.08 0.00 0.08 0.06 -0.02 0.01 0.01 13 6 -0.04 -0.01 -0.02 -0.04 -0.02 -0.02 -0.01 -0.02 -0.02 14 1 -0.23 -0.09 -0.07 -0.25 -0.11 -0.09 -0.11 -0.04 -0.08 15 1 -0.19 0.21 0.15 -0.24 0.21 0.15 -0.17 0.09 0.06 16 1 0.12 -0.02 -0.01 0.12 -0.01 -0.00 0.06 0.06 0.05 17 1 -0.24 -0.18 -0.17 -0.27 -0.18 -0.16 -0.10 -0.07 -0.05 18 1 -0.23 0.13 0.09 -0.25 0.15 0.09 -0.12 0.09 -0.03 19 1 -0.16 -0.01 -0.06 -0.07 0.00 -0.01 0.43 -0.03 0.10 20 6 0.01 0.01 -0.01 0.03 -0.01 0.00 -0.05 -0.02 0.02 21 6 0.04 0.00 -0.02 -0.04 -0.01 0.03 0.01 0.01 -0.02 22 6 -0.02 -0.05 0.11 0.00 0.04 -0.09 0.02 -0.01 0.01 23 6 -0.11 0.01 -0.00 0.11 -0.01 0.00 -0.05 -0.00 0.01 24 6 -0.00 0.05 -0.11 -0.01 -0.04 0.09 0.01 0.01 -0.03 25 6 0.04 -0.02 0.03 -0.04 0.02 -0.03 0.03 0.01 -0.01 26 1 0.23 -0.09 0.14 -0.24 0.10 -0.15 0.09 -0.09 -0.00 27 1 0.24 0.09 -0.23 -0.27 -0.08 0.22 0.11 0.04 -0.07 28 1 -0.12 0.01 -0.02 0.12 -0.01 0.01 -0.06 -0.02 0.05 29 1 0.19 -0.13 0.24 -0.23 0.13 -0.23 0.15 -0.05 0.09 30 1 0.23 0.05 -0.09 -0.26 -0.05 0.13 0.12 -0.01 -0.09 31 1 -0.12 -0.14 0.01 -0.08 -0.01 -0.03 0.32 0.14 0.11 32 6 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.01 -0.02 0.01 33 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 8 -0.00 0.06 -0.02 -0.00 0.01 -0.00 0.00 -0.05 0.01 35 6 0.01 -0.06 0.03 0.00 -0.01 0.00 -0.01 0.04 -0.02 36 1 -0.01 -0.05 0.02 -0.00 -0.00 0.00 0.00 0.04 -0.02 37 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 38 1 0.01 -0.05 0.01 0.00 -0.01 0.00 -0.00 0.04 -0.01 39 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.00 40 8 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 41 8 0.01 -0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.00 42 6 -0.00 0.03 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 43 1 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 44 1 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 45 1 -0.02 0.03 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 46 1 0.09 0.12 -0.01 -0.07 -0.00 0.02 -0.33 -0.07 0.15 70 71 72 A A A Frequencies -- 1118.7956 1119.4835 1144.8315 Red. masses -- 1.6119 1.5944 2.0877 Frc consts -- 1.1887 1.1773 1.6121 IR Inten -- 3.0988 1.2788 12.9611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.16 0.03 -0.08 2 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.16 -0.05 -0.06 3 6 -0.00 0.01 0.01 0.00 0.01 -0.00 0.02 0.02 0.05 4 6 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.08 0.01 0.01 5 1 0.07 0.03 -0.05 0.07 0.02 -0.04 -0.48 -0.00 0.21 6 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.08 -0.01 0.01 7 6 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.03 0.00 0.05 8 6 -0.01 -0.03 -0.03 0.00 0.04 0.03 -0.04 0.01 -0.00 9 6 0.07 0.02 0.02 -0.08 -0.02 -0.02 0.00 -0.01 -0.00 10 6 -0.03 0.03 0.02 0.04 -0.04 -0.03 0.01 -0.01 -0.01 11 6 -0.00 -0.05 -0.04 0.00 0.06 0.05 -0.00 0.00 -0.00 12 6 0.04 0.03 0.03 -0.04 -0.04 -0.03 0.01 0.01 0.01 13 6 -0.07 0.03 0.02 0.08 -0.03 -0.02 -0.01 0.00 0.00 14 1 -0.26 -0.05 -0.04 0.33 0.06 0.06 0.03 0.02 0.02 15 1 0.16 -0.03 -0.02 -0.19 0.03 0.02 0.03 0.00 0.01 16 1 -0.01 -0.30 -0.25 0.02 0.37 0.30 -0.00 -0.00 -0.00 17 1 -0.16 -0.01 -0.03 0.21 0.01 0.04 0.01 -0.02 -0.01 18 1 0.28 -0.10 -0.04 -0.33 0.12 0.04 0.09 -0.03 -0.07 19 1 0.07 0.04 0.04 -0.07 -0.05 -0.03 0.48 0.09 0.20 20 6 -0.01 -0.02 0.05 -0.00 -0.02 0.04 0.04 -0.01 0.00 21 6 -0.08 0.03 -0.04 -0.06 0.02 -0.03 0.01 -0.00 0.00 22 6 0.04 0.02 -0.05 0.03 0.01 -0.04 -0.01 -0.01 0.01 23 6 -0.01 -0.03 0.07 -0.00 -0.02 0.05 0.00 0.00 -0.00 24 6 -0.03 0.02 -0.04 -0.03 0.02 -0.04 -0.00 0.01 -0.01 25 6 0.08 0.01 -0.03 0.07 0.01 -0.03 -0.00 0.01 -0.00 26 1 0.33 -0.10 0.09 0.26 -0.08 0.07 -0.10 0.01 -0.08 27 1 -0.19 0.01 0.03 -0.16 0.01 0.03 0.01 0.01 -0.02 28 1 -0.03 -0.20 0.44 -0.02 -0.16 0.35 0.00 0.00 -0.01 29 1 0.20 -0.03 0.04 0.15 -0.02 0.03 -0.02 -0.00 0.01 30 1 -0.32 -0.02 0.07 -0.27 -0.01 0.06 -0.03 -0.00 0.03 31 1 -0.02 -0.01 -0.00 -0.09 -0.03 -0.04 -0.34 -0.04 -0.21 32 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 33 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 34 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 36 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 37 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 39 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 40 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 41 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.04 0.01 42 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 45 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 46 1 -0.01 -0.02 -0.01 0.09 0.01 -0.04 0.34 -0.04 -0.20 73 74 75 A A A Frequencies -- 1184.6647 1185.3292 1193.9986 Red. masses -- 1.2762 1.2733 1.0937 Frc consts -- 1.0553 1.0540 0.9186 IR Inten -- 0.5883 0.8490 0.1468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.13 -0.05 -0.04 15 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.37 -0.19 -0.13 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.44 0.37 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.14 -0.16 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.16 -0.09 -0.04 19 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 24 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 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 0.08 -0.03 0.04 27 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.21 -0.02 0.10 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.11 -0.26 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.18 -0.06 0.10 30 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.01 0.03 31 1 0.02 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 8 -0.04 0.02 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 6 0.09 -0.03 -0.09 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.22 0.61 -0.15 0.00 -0.01 0.00 0.00 -0.00 0.00 37 1 -0.19 0.06 0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 -0.01 -0.55 0.38 -0.00 0.01 -0.01 -0.00 -0.00 0.00 39 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 40 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 41 8 0.00 -0.00 0.00 0.05 0.00 0.04 0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.00 -0.10 -0.01 -0.09 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 0.21 0.02 0.18 0.00 -0.01 0.00 44 1 0.00 -0.01 0.00 0.17 -0.63 0.12 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.08 0.66 0.10 -0.00 0.00 0.00 46 1 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 76 77 78 A A A Frequencies -- 1194.1223 1213.0096 1217.2285 Red. masses -- 1.0936 1.7011 1.4989 Frc consts -- 0.9187 1.4747 1.3085 IR Inten -- 0.0764 92.1316 4.7805 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 0.02 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.00 9 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 10 6 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.00 11 6 0.00 0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 12 6 0.02 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 14 1 -0.06 -0.02 -0.02 0.16 0.06 0.06 -0.03 -0.01 -0.01 15 1 0.19 -0.09 -0.06 -0.08 0.05 0.04 0.04 -0.02 -0.01 16 1 0.01 0.22 0.18 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.20 -0.07 -0.08 -0.10 -0.04 -0.04 0.05 0.01 0.02 18 1 0.08 -0.04 -0.02 0.15 -0.08 -0.05 -0.03 0.02 0.01 19 1 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 20 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.02 0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 0.04 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 -0.15 0.06 -0.08 -0.01 0.00 -0.01 0.01 -0.00 0.00 27 1 0.41 0.05 -0.20 0.01 0.00 -0.01 -0.01 -0.00 0.00 28 1 -0.03 -0.23 0.52 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 -0.38 0.13 -0.21 0.01 -0.00 0.01 -0.01 0.00 -0.00 30 1 0.14 0.02 -0.06 -0.01 -0.01 0.00 0.01 -0.01 -0.01 31 1 0.01 0.00 0.01 0.03 0.08 -0.04 0.03 0.08 -0.01 32 6 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 -0.08 0.00 33 8 -0.00 0.00 -0.00 0.00 0.01 0.00 0.03 0.01 0.02 34 8 -0.00 0.00 0.00 -0.02 0.00 -0.02 -0.06 -0.00 -0.06 35 6 0.00 -0.00 -0.00 0.03 0.01 0.03 0.10 0.05 0.09 36 1 -0.00 0.00 -0.00 -0.08 -0.11 0.01 -0.23 -0.35 0.02 37 1 -0.00 0.00 0.00 -0.04 0.21 -0.09 -0.11 0.62 -0.28 38 1 0.00 -0.00 0.00 -0.03 -0.12 -0.04 -0.09 -0.37 -0.13 39 6 -0.00 0.00 0.00 0.10 -0.13 -0.05 -0.01 0.02 -0.00 40 8 0.00 -0.00 -0.00 -0.03 0.01 0.03 0.01 0.00 -0.01 41 8 0.00 -0.00 -0.00 0.01 0.08 -0.03 -0.02 -0.01 0.03 42 6 0.00 0.00 -0.00 -0.07 -0.04 0.09 0.03 0.00 -0.04 43 1 -0.00 -0.00 0.00 -0.04 0.63 -0.01 0.02 -0.25 0.00 44 1 0.00 0.00 0.00 0.09 -0.20 -0.23 -0.05 0.10 0.10 45 1 -0.00 0.00 -0.00 0.24 -0.19 -0.10 -0.11 0.09 0.06 46 1 -0.01 0.00 0.00 -0.12 0.34 0.15 -0.08 -0.06 0.04 79 80 81 A A A Frequencies -- 1222.2761 1223.5131 1229.0557 Red. masses -- 1.2213 1.1513 1.8358 Frc consts -- 1.0750 1.0154 1.6338 IR Inten -- 27.7470 1.2732 182.4418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.04 -0.02 0.01 2 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.04 0.03 -0.00 3 6 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 5 1 0.03 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.01 6 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 7 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.01 8 6 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.07 0.00 0.00 9 6 0.04 -0.02 -0.01 -0.00 0.00 0.00 0.03 -0.01 -0.01 10 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 11 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.04 0.02 0.01 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 13 6 0.05 0.01 0.02 -0.00 -0.00 -0.00 0.04 0.01 0.01 14 1 0.42 0.16 0.15 -0.03 -0.01 -0.01 0.16 0.04 0.06 15 1 -0.39 0.20 0.14 0.03 -0.02 -0.01 -0.30 0.13 0.08 16 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 17 1 -0.35 -0.13 -0.14 0.03 0.01 0.01 -0.26 -0.07 -0.09 18 1 0.39 -0.21 -0.12 -0.03 0.02 0.01 0.16 -0.09 -0.04 19 1 -0.01 0.00 -0.00 0.03 0.00 0.01 0.01 0.04 0.00 20 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.00 -0.00 21 6 0.01 0.00 -0.00 0.06 0.00 -0.02 0.00 -0.00 -0.00 22 6 -0.01 0.00 -0.00 -0.04 0.01 -0.02 0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.00 0.00 -0.04 -0.01 0.02 0.01 -0.00 0.01 25 6 0.01 -0.00 0.00 0.05 -0.02 0.02 -0.00 0.00 -0.00 26 1 0.03 -0.01 0.02 0.42 -0.16 0.22 0.03 -0.01 0.02 27 1 -0.05 -0.00 0.02 -0.42 -0.05 0.20 0.02 -0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.00 29 1 -0.04 0.01 -0.02 -0.42 0.14 -0.23 -0.00 0.00 -0.01 30 1 0.04 0.00 -0.02 0.45 0.06 -0.20 0.05 0.02 -0.02 31 1 0.05 0.02 0.03 0.01 0.03 -0.01 -0.24 -0.11 -0.12 32 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.03 0.01 33 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 34 8 0.01 0.00 0.01 0.00 0.01 0.00 -0.03 -0.03 -0.02 35 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.03 0.03 0.01 36 1 0.02 0.03 -0.00 0.00 0.01 0.00 -0.07 -0.10 -0.00 37 1 0.01 -0.05 0.02 -0.00 -0.00 0.00 -0.02 0.14 -0.06 38 1 0.01 0.03 0.01 0.00 0.01 0.00 -0.03 -0.12 -0.03 39 6 0.02 -0.02 -0.02 -0.00 -0.00 0.00 -0.10 0.11 0.06 40 8 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.00 41 8 -0.04 0.01 0.04 0.00 0.00 -0.00 0.08 -0.06 -0.08 42 6 0.04 -0.01 -0.04 -0.00 -0.00 0.01 -0.04 0.04 0.05 43 1 0.02 -0.25 -0.00 -0.00 0.03 -0.00 -0.03 0.23 0.01 44 1 -0.07 0.13 0.12 0.01 -0.01 -0.02 0.10 -0.17 -0.15 45 1 -0.12 0.12 0.07 0.02 -0.02 -0.01 0.15 -0.17 -0.11 46 1 -0.08 0.08 0.07 -0.00 0.00 0.01 0.37 -0.33 -0.31 82 83 84 A A A Frequencies -- 1242.1841 1272.5826 1286.4690 Red. masses -- 1.8733 4.8837 1.3935 Frc consts -- 1.7031 4.6598 1.3588 IR Inten -- 60.0520 354.8932 64.3410 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.01 -0.01 -0.05 0.01 -0.01 -0.06 -0.00 2 6 -0.09 -0.01 -0.02 -0.04 -0.10 -0.01 -0.04 -0.07 0.03 3 6 -0.05 -0.01 -0.00 -0.11 0.02 -0.06 0.01 0.01 -0.02 4 6 0.00 -0.00 -0.02 -0.03 0.00 0.02 0.00 -0.00 0.01 5 1 0.04 0.03 -0.04 -0.10 -0.00 0.06 -0.08 -0.01 0.05 6 6 -0.00 -0.00 -0.02 0.03 -0.00 -0.01 0.00 -0.00 -0.01 7 6 0.03 -0.01 0.01 0.02 0.01 0.01 0.00 0.01 0.02 8 6 -0.06 0.00 -0.00 -0.03 0.01 0.01 -0.01 0.01 0.00 9 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 14 1 0.12 0.05 0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.00 15 1 -0.02 0.02 0.02 0.06 -0.02 -0.01 0.00 0.00 -0.00 16 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 17 1 0.02 -0.01 -0.00 0.06 0.01 0.01 0.00 -0.00 -0.00 18 1 0.09 -0.05 -0.04 0.02 -0.01 -0.02 0.03 -0.02 -0.01 19 1 -0.01 -0.01 -0.02 -0.01 -0.03 -0.03 -0.12 -0.03 -0.07 20 6 0.10 -0.01 -0.00 0.17 -0.02 -0.00 -0.01 0.00 -0.00 21 6 0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.01 0.00 0.00 22 6 -0.02 -0.01 0.02 -0.04 -0.01 0.03 0.01 0.00 -0.00 23 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.02 0.01 -0.02 -0.04 0.02 -0.03 0.00 -0.00 0.00 25 6 0.02 -0.00 0.00 0.04 -0.01 0.01 0.00 -0.00 0.00 26 1 -0.08 0.03 -0.06 -0.08 0.02 -0.06 0.00 -0.00 0.00 27 1 -0.09 0.00 0.01 -0.20 -0.00 0.04 0.01 0.00 -0.00 28 1 0.01 -0.01 0.01 0.00 -0.01 0.03 0.00 -0.01 0.02 29 1 -0.06 0.01 -0.00 -0.16 0.03 -0.04 0.04 -0.01 0.02 30 1 -0.13 -0.04 0.06 -0.16 0.00 0.09 -0.02 -0.01 0.00 31 1 0.51 0.01 0.42 0.31 -0.13 0.28 0.19 0.72 -0.35 32 6 -0.03 -0.05 -0.00 0.14 0.41 0.04 0.04 -0.03 -0.05 33 8 0.01 0.00 0.00 0.01 -0.05 0.03 -0.01 0.01 0.00 34 8 0.02 0.04 0.00 -0.11 -0.21 -0.05 0.00 0.02 0.01 35 6 -0.00 -0.02 0.01 0.02 0.10 -0.02 -0.01 -0.01 0.00 36 1 0.02 0.03 0.01 -0.10 -0.31 -0.02 0.02 0.00 0.01 37 1 -0.00 -0.01 -0.00 0.04 -0.02 0.05 0.01 -0.01 -0.01 38 1 0.02 0.05 -0.00 -0.11 -0.31 -0.00 0.01 0.03 -0.00 39 6 -0.09 0.08 0.04 0.02 0.01 0.02 -0.02 0.08 0.07 40 8 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 41 8 0.05 -0.04 -0.05 -0.01 0.01 0.00 0.02 -0.03 -0.03 42 6 -0.02 0.03 0.03 0.00 -0.00 -0.01 -0.00 0.02 -0.00 43 1 -0.02 0.10 0.01 0.01 -0.04 0.00 -0.00 -0.07 0.01 44 1 0.06 -0.10 -0.09 -0.00 -0.00 0.02 0.03 -0.04 -0.01 45 1 0.08 -0.11 -0.07 -0.01 0.00 0.01 0.01 -0.05 -0.03 46 1 -0.44 -0.33 0.20 0.08 0.34 0.06 0.09 0.48 0.08 85 86 87 A A A Frequencies -- 1295.6726 1306.1672 1324.3665 Red. masses -- 2.8599 3.2165 2.1566 Frc consts -- 2.8287 3.2332 2.2286 IR Inten -- 47.4805 12.4328 2.9874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 0.08 0.07 -0.02 -0.00 0.01 0.02 2 6 -0.00 0.04 -0.06 -0.08 -0.09 -0.00 -0.02 -0.03 -0.01 3 6 -0.13 -0.01 -0.08 0.13 -0.01 0.00 -0.05 0.02 0.07 4 6 0.01 0.01 0.07 0.13 -0.00 -0.00 -0.01 0.01 0.00 5 1 -0.05 0.04 0.10 -0.24 0.02 0.18 0.51 -0.08 -0.25 6 6 0.01 -0.02 -0.06 -0.13 -0.00 -0.02 -0.01 0.00 -0.02 7 6 -0.15 0.03 0.07 -0.15 0.02 0.01 -0.06 -0.01 -0.06 8 6 0.18 0.02 0.02 0.16 -0.07 -0.04 0.05 -0.10 -0.07 9 6 0.04 -0.02 -0.02 0.01 0.01 0.01 -0.03 0.03 0.02 10 6 -0.04 0.03 0.02 -0.00 0.04 0.03 0.04 0.03 0.03 11 6 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.03 12 6 -0.03 -0.03 -0.03 -0.06 -0.01 -0.01 -0.05 0.02 0.01 13 6 0.02 -0.00 -0.00 0.06 0.03 0.03 0.05 0.03 0.03 14 1 -0.24 -0.11 -0.09 -0.08 -0.02 -0.04 0.09 0.05 0.05 15 1 -0.17 0.04 0.01 -0.11 0.01 0.00 0.05 -0.03 -0.02 16 1 0.00 -0.03 -0.02 0.00 0.03 0.03 0.00 0.04 0.03 17 1 -0.15 -0.01 -0.02 -0.22 -0.03 -0.04 -0.15 -0.04 -0.04 18 1 -0.09 0.05 0.04 -0.22 0.13 0.09 -0.20 0.13 0.07 19 1 -0.04 -0.01 -0.09 0.22 0.05 0.17 0.42 0.03 0.22 20 6 0.16 0.00 -0.03 -0.13 0.05 -0.08 0.04 -0.07 0.15 21 6 0.02 -0.00 0.00 -0.07 -0.01 0.04 0.06 0.02 -0.05 22 6 -0.03 -0.01 0.03 0.06 -0.00 -0.01 -0.07 0.02 -0.03 23 6 0.01 0.00 -0.01 -0.00 0.01 -0.03 0.00 -0.02 0.05 24 6 -0.04 0.01 -0.02 -0.01 -0.02 0.04 0.06 0.02 -0.04 25 6 0.04 -0.01 0.02 0.00 -0.01 0.02 -0.04 0.03 -0.04 26 1 -0.06 0.02 -0.04 0.19 -0.08 0.13 -0.25 0.11 -0.16 27 1 -0.13 0.01 0.02 0.19 0.01 -0.05 -0.17 -0.02 0.06 28 1 0.00 -0.01 0.03 -0.00 -0.02 0.05 0.01 0.03 -0.06 29 1 -0.15 0.03 -0.03 0.09 -0.01 0.01 0.10 -0.04 0.06 30 1 -0.23 -0.05 0.11 0.04 -0.00 -0.02 0.16 0.03 -0.10 31 1 0.38 0.06 0.21 0.35 0.21 0.12 0.02 0.17 -0.12 32 6 -0.04 -0.10 -0.00 0.04 0.09 -0.00 0.01 0.00 -0.01 33 8 0.01 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 34 8 0.02 0.05 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 35 6 0.00 -0.02 0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 36 1 0.01 0.06 0.01 -0.01 -0.06 -0.00 -0.00 -0.01 0.00 37 1 -0.02 0.04 -0.03 0.02 -0.03 0.02 0.00 -0.00 -0.00 38 1 0.02 0.06 -0.00 -0.02 -0.05 0.00 -0.00 -0.00 -0.00 39 6 0.04 -0.06 -0.03 0.00 -0.03 -0.03 0.00 -0.00 0.00 40 8 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 41 8 -0.02 0.02 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 42 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 43 1 0.00 0.03 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 44 1 -0.02 0.04 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 45 1 -0.02 0.04 0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.00 46 1 0.52 0.15 -0.24 -0.32 -0.24 0.13 -0.00 0.05 0.03 88 89 90 A A A Frequencies -- 1328.3882 1344.5012 1350.8136 Red. masses -- 2.4201 1.8912 1.6151 Frc consts -- 2.5161 2.0142 1.7363 IR Inten -- 9.9396 8.3079 4.5646 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.01 0.03 -0.11 -0.03 0.05 -0.05 -0.03 2 6 -0.03 -0.08 0.03 -0.07 0.08 -0.09 0.02 0.01 0.01 3 6 0.03 0.02 0.04 0.07 -0.02 0.00 -0.03 0.00 0.06 4 6 0.00 -0.01 -0.03 0.06 -0.01 -0.02 -0.02 0.01 0.02 5 1 0.20 -0.05 -0.13 -0.16 0.05 0.09 0.41 -0.06 -0.19 6 6 0.00 -0.01 -0.04 -0.05 0.00 0.00 -0.05 0.00 -0.03 7 6 -0.04 0.01 0.07 -0.03 0.02 0.01 -0.05 -0.01 -0.06 8 6 0.04 0.14 0.11 0.02 0.03 0.03 0.05 0.07 0.07 9 6 0.06 -0.05 -0.03 0.02 -0.01 -0.01 0.02 -0.02 -0.02 10 6 -0.08 -0.03 -0.03 -0.02 -0.01 -0.01 -0.05 -0.02 -0.02 11 6 0.00 0.04 0.04 0.00 0.01 0.01 0.00 0.02 0.02 12 6 0.06 -0.05 -0.03 0.01 -0.02 -0.01 0.03 -0.03 -0.03 13 6 -0.04 -0.04 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 14 1 -0.28 -0.12 -0.13 -0.09 -0.04 -0.03 -0.21 -0.09 -0.08 15 1 -0.20 0.08 0.05 -0.07 0.03 0.01 -0.18 0.07 0.04 16 1 -0.00 -0.04 -0.04 -0.00 -0.01 -0.00 0.00 0.03 0.03 17 1 0.13 0.05 0.05 0.03 0.01 0.01 0.12 0.05 0.05 18 1 0.20 -0.13 -0.07 0.04 -0.03 -0.01 0.11 -0.06 -0.04 19 1 -0.32 -0.02 -0.22 -0.07 -0.02 0.00 0.45 0.02 0.24 20 6 -0.03 -0.05 0.11 -0.07 -0.03 0.09 0.03 0.02 -0.07 21 6 0.03 0.01 -0.03 0.01 0.01 -0.02 -0.00 -0.00 0.01 22 6 -0.03 0.02 -0.04 -0.02 0.02 -0.04 0.02 -0.01 0.03 23 6 -0.00 -0.01 0.03 -0.00 -0.01 0.02 0.00 0.01 -0.01 24 6 0.05 0.01 -0.02 0.05 0.00 -0.01 -0.04 -0.00 0.02 25 6 -0.04 0.02 -0.04 -0.03 0.02 -0.03 0.01 -0.01 0.01 26 1 -0.13 0.06 -0.08 -0.09 0.04 -0.06 0.09 -0.03 0.06 27 1 -0.08 -0.01 0.04 -0.07 -0.02 0.04 0.11 0.01 -0.05 28 1 0.00 0.01 -0.03 0.00 -0.00 0.01 0.00 0.02 -0.04 29 1 0.14 -0.04 0.06 0.17 -0.05 0.06 -0.13 0.04 -0.06 30 1 0.20 0.03 -0.11 0.23 0.04 -0.12 -0.16 -0.02 0.09 31 1 0.06 0.27 -0.14 0.13 -0.43 0.41 -0.24 -0.09 -0.11 32 6 0.03 0.04 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 33 8 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 34 8 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 35 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 37 1 0.01 -0.02 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 38 1 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 39 6 0.01 -0.05 -0.05 -0.01 0.05 0.05 -0.01 0.03 0.03 40 8 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 41 8 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 42 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 43 1 -0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.02 0.01 44 1 -0.02 0.03 0.01 0.02 -0.04 -0.01 0.01 -0.03 -0.01 45 1 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.01 46 1 -0.09 -0.43 -0.05 0.07 0.59 0.11 -0.27 0.24 0.22 91 92 93 A A A Frequencies -- 1371.5263 1373.2658 1398.1821 Red. masses -- 1.9482 1.7853 1.9575 Frc consts -- 2.1592 1.9837 2.2547 IR Inten -- 2.3528 1.3892 19.0743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 -0.00 0.00 0.00 -0.06 0.03 0.07 2 6 -0.02 -0.00 -0.03 0.00 0.00 -0.01 -0.10 -0.00 -0.12 3 6 0.01 0.00 0.04 -0.01 0.00 0.02 0.09 -0.02 0.15 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.06 0.00 -0.05 5 1 0.14 -0.02 -0.08 0.09 -0.02 -0.06 0.38 -0.04 -0.28 6 6 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.02 0.00 0.00 7 6 0.01 -0.01 -0.03 0.01 -0.00 0.01 0.05 -0.02 -0.01 8 6 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.00 9 6 0.10 -0.04 -0.02 -0.09 0.04 0.02 -0.02 0.01 0.01 10 6 -0.05 -0.01 -0.01 0.04 0.01 0.01 0.00 -0.01 -0.00 11 6 0.00 0.09 0.07 -0.00 -0.08 -0.06 0.00 -0.01 -0.01 12 6 0.05 -0.02 -0.01 -0.04 0.01 0.01 0.00 0.01 0.01 13 6 -0.10 -0.03 -0.03 0.08 0.02 0.02 0.00 0.00 -0.00 14 1 0.37 0.15 0.15 -0.34 -0.14 -0.13 -0.04 -0.02 -0.01 15 1 0.13 -0.06 -0.04 -0.13 0.06 0.04 -0.00 0.01 0.01 16 1 -0.01 -0.21 -0.17 0.01 0.19 0.16 0.01 0.04 0.04 17 1 -0.15 -0.04 -0.05 0.17 0.05 0.06 0.08 0.02 0.02 18 1 -0.34 0.20 0.12 0.32 -0.18 -0.11 0.09 -0.05 -0.03 19 1 0.14 0.01 0.09 -0.05 -0.00 -0.04 -0.02 0.01 -0.03 20 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.04 21 6 -0.09 -0.01 0.03 -0.10 -0.01 0.03 -0.01 0.00 0.00 22 6 0.05 -0.01 0.02 0.04 -0.01 0.02 0.05 -0.01 0.01 23 6 0.01 0.04 -0.09 0.00 0.04 -0.10 0.00 -0.01 0.01 24 6 -0.05 -0.00 0.02 -0.05 -0.00 0.01 -0.04 -0.01 0.03 25 6 0.09 -0.03 0.04 0.10 -0.03 0.04 -0.02 0.01 -0.02 26 1 -0.30 0.12 -0.18 -0.34 0.14 -0.20 0.19 -0.06 0.10 27 1 -0.13 -0.01 0.05 -0.17 -0.01 0.07 0.26 0.03 -0.11 28 1 -0.02 -0.10 0.22 -0.02 -0.11 0.25 0.02 0.07 -0.16 29 1 0.12 -0.04 0.06 0.13 -0.04 0.07 -0.12 0.05 -0.08 30 1 0.33 0.05 -0.17 0.37 0.06 -0.18 -0.12 -0.03 0.04 31 1 0.08 0.03 0.03 -0.03 -0.02 -0.01 0.41 0.08 0.20 32 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 33 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 34 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 36 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 37 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 39 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 40 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 42 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 46 1 0.09 0.00 -0.04 0.05 0.01 -0.03 0.45 0.06 -0.22 94 95 96 A A A Frequencies -- 1399.2773 1490.2348 1491.2169 Red. masses -- 2.0828 1.2106 1.1969 Frc consts -- 2.4027 1.5841 1.5681 IR Inten -- 4.1294 5.9789 7.9376 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.09 -0.00 0.00 -0.00 0.00 -0.01 -0.00 2 6 -0.00 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.06 0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.31 -0.05 -0.23 -0.01 0.00 0.00 -0.00 0.00 0.00 6 6 0.09 -0.03 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.08 0.08 0.16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.00 -0.01 -0.01 9 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 10 6 0.05 0.03 0.03 0.00 0.00 0.00 -0.01 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.06 0.02 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 13 6 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 14 1 0.09 0.03 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 15 1 0.14 -0.08 -0.06 0.00 -0.00 -0.00 -0.02 0.01 0.01 16 1 -0.01 -0.13 -0.11 -0.00 -0.01 -0.01 0.00 0.03 0.02 17 1 -0.25 -0.08 -0.09 -0.01 -0.00 -0.00 0.02 0.01 0.01 18 1 -0.16 0.07 0.05 0.00 -0.00 -0.00 -0.00 0.01 0.01 19 1 -0.49 -0.09 -0.37 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.00 0.00 21 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.03 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 24 6 -0.03 -0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 26 1 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 27 1 0.08 0.01 -0.04 0.04 0.01 -0.03 0.01 0.00 -0.01 28 1 0.00 0.02 -0.04 0.00 0.03 -0.06 0.00 0.01 -0.02 29 1 -0.08 0.03 -0.04 -0.03 0.01 -0.03 -0.01 0.00 -0.01 30 1 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 31 1 -0.25 -0.19 -0.05 -0.00 -0.01 0.00 0.00 0.01 -0.01 32 6 0.00 0.01 0.01 0.00 0.06 -0.01 0.00 0.01 -0.00 33 8 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 34 8 -0.00 -0.00 -0.00 -0.01 -0.05 -0.00 -0.00 -0.01 0.00 35 6 0.00 0.00 -0.00 -0.00 -0.09 0.02 -0.00 -0.01 0.00 36 1 -0.00 -0.01 -0.00 0.06 0.51 0.03 0.01 0.06 0.00 37 1 0.00 -0.01 0.01 -0.22 0.51 -0.35 -0.03 0.06 -0.05 38 1 -0.00 -0.01 0.00 0.18 0.48 -0.08 0.02 0.06 -0.01 39 6 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.01 0.05 0.01 40 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 41 8 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.02 -0.04 -0.02 42 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.09 -0.02 43 1 0.00 -0.00 0.00 -0.01 -0.08 0.02 0.05 0.64 -0.14 44 1 0.00 -0.01 -0.00 0.03 -0.05 -0.02 -0.27 0.41 0.15 45 1 0.01 -0.01 -0.00 0.02 -0.06 -0.03 -0.15 0.43 0.25 46 1 -0.20 0.12 0.12 -0.01 -0.00 0.00 -0.01 0.01 0.01 97 98 99 A A A Frequencies -- 1492.4608 1494.8603 1512.4468 Red. masses -- 2.2258 2.2805 1.0482 Frc consts -- 2.9210 3.0025 1.4127 IR Inten -- 3.9709 4.5890 5.9735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 3 6 -0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 -0.00 0.00 4 6 0.02 -0.00 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.00 5 1 -0.10 0.02 0.05 0.12 -0.03 -0.08 0.00 0.00 -0.00 6 6 0.02 0.00 0.01 0.05 -0.00 0.01 -0.00 -0.00 -0.00 7 6 -0.02 0.02 0.01 -0.03 0.02 0.02 0.00 -0.00 0.00 8 6 -0.00 -0.08 -0.07 0.00 -0.08 -0.07 0.00 0.00 0.00 9 6 0.07 0.02 0.03 0.07 0.02 0.03 -0.00 0.00 -0.00 10 6 -0.11 0.01 -0.00 -0.10 0.01 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.06 -0.05 -0.01 -0.06 -0.05 0.00 0.00 0.00 12 6 0.11 -0.02 -0.00 0.11 -0.01 -0.00 -0.00 0.00 -0.00 13 6 -0.06 0.04 0.03 -0.06 0.04 0.03 0.00 -0.00 -0.00 14 1 0.06 0.09 0.08 0.07 0.10 0.08 -0.00 -0.00 -0.00 15 1 -0.26 0.18 0.13 -0.24 0.18 0.12 0.00 -0.00 -0.00 16 1 0.01 0.33 0.27 0.01 0.32 0.27 -0.00 -0.00 -0.00 17 1 0.22 0.14 0.13 0.21 0.13 0.12 -0.00 -0.00 -0.00 18 1 -0.08 0.11 0.09 -0.08 0.11 0.09 0.00 -0.00 -0.00 19 1 -0.10 0.00 -0.06 -0.11 -0.01 -0.09 0.00 0.00 0.00 20 6 -0.00 -0.04 0.10 0.00 0.04 -0.10 -0.00 0.00 -0.00 21 6 -0.06 0.02 -0.04 0.06 -0.02 0.04 0.00 -0.00 0.00 22 6 0.11 -0.02 0.01 -0.11 0.02 -0.01 -0.00 0.00 0.00 23 6 -0.01 -0.03 0.06 0.01 0.03 -0.07 -0.00 0.00 -0.00 24 6 -0.10 0.01 -0.00 0.10 -0.01 0.00 0.00 0.00 -0.00 25 6 0.07 0.01 -0.03 -0.07 -0.01 0.03 -0.00 -0.00 0.00 26 1 -0.08 0.06 -0.13 0.08 -0.06 0.13 0.00 -0.00 0.00 27 1 0.22 0.06 -0.16 -0.22 -0.06 0.17 -0.00 -0.00 0.00 28 1 0.02 0.17 -0.38 -0.02 -0.17 0.39 -0.00 -0.00 0.00 29 1 -0.25 0.11 -0.20 0.24 -0.11 0.20 0.00 -0.00 0.00 30 1 0.06 0.05 -0.11 -0.07 -0.05 0.12 -0.00 -0.00 0.00 31 1 -0.05 -0.01 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 32 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 33 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 8 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 35 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 36 1 -0.01 -0.06 -0.00 0.01 0.07 0.00 -0.01 -0.01 -0.00 37 1 0.03 -0.07 0.04 -0.03 0.07 -0.05 -0.01 0.00 0.02 38 1 -0.02 -0.06 0.01 0.03 0.07 -0.01 0.01 0.01 0.00 39 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 42 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.04 -0.00 -0.04 43 1 -0.00 -0.07 0.02 -0.00 -0.03 0.01 0.56 0.07 0.47 44 1 0.03 -0.04 -0.01 0.01 -0.02 -0.01 -0.23 0.23 0.37 45 1 0.02 -0.04 -0.03 0.01 -0.02 -0.01 0.31 -0.23 -0.26 46 1 -0.05 -0.00 0.02 -0.01 0.02 0.01 0.00 -0.01 -0.00 100 101 102 A A A Frequencies -- 1512.7718 1523.0010 1524.0277 Red. masses -- 1.0482 1.0473 1.0476 Frc consts -- 1.4133 1.4313 1.4336 IR Inten -- 5.4743 8.0559 8.3370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 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 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 31 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 32 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 33 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 8 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 35 6 0.04 -0.01 -0.04 -0.04 0.01 -0.04 0.00 -0.00 0.00 36 1 -0.33 -0.35 -0.09 0.61 -0.26 0.09 -0.02 0.01 -0.00 37 1 -0.49 0.13 0.53 -0.12 0.21 -0.12 0.00 -0.01 0.00 38 1 0.20 0.40 0.15 0.09 -0.06 0.68 -0.00 0.00 -0.02 39 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 41 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 42 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.03 -0.03 43 1 -0.02 0.00 -0.01 0.00 0.01 -0.00 0.01 0.26 -0.07 44 1 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.08 -0.36 0.57 45 1 -0.01 0.01 0.01 -0.02 -0.01 0.00 -0.55 -0.40 0.06 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 1546.1518 1546.3578 1609.8018 Red. masses -- 2.1823 2.1744 6.5448 Frc consts -- 3.0738 3.0634 9.9929 IR Inten -- 38.0509 0.0969 7.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 -0.02 -0.01 2 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.02 3 6 -0.03 0.00 -0.02 0.02 -0.00 0.02 -0.22 0.02 0.23 4 6 -0.01 0.00 0.02 0.02 -0.00 -0.01 0.28 -0.03 -0.19 5 1 0.02 0.01 0.01 0.02 -0.02 -0.01 -0.29 0.09 0.06 6 6 -0.01 -0.01 -0.02 -0.02 -0.00 -0.01 -0.27 -0.05 -0.19 7 6 -0.03 0.01 0.02 -0.03 0.01 0.01 0.21 0.07 0.22 8 6 0.10 -0.01 -0.00 0.10 -0.01 -0.00 -0.07 0.03 0.01 9 6 -0.04 0.06 0.04 -0.05 0.06 0.04 0.08 -0.04 -0.02 10 6 -0.08 -0.05 -0.05 -0.08 -0.05 -0.05 -0.03 0.03 0.03 11 6 0.07 -0.00 0.00 0.07 -0.00 0.00 0.02 -0.08 -0.07 12 6 -0.07 0.06 0.04 -0.07 0.06 0.04 -0.03 0.05 0.04 13 6 -0.06 -0.05 -0.04 -0.06 -0.05 -0.04 -0.00 -0.02 -0.02 14 1 0.33 0.09 0.09 0.33 0.09 0.09 0.05 -0.00 0.00 15 1 0.28 -0.11 -0.07 0.29 -0.12 -0.07 0.09 -0.01 0.00 16 1 0.08 0.00 0.01 0.09 -0.01 0.00 0.03 0.14 0.12 17 1 0.30 0.08 0.09 0.31 0.08 0.09 0.02 0.06 0.05 18 1 0.29 -0.11 -0.06 0.30 -0.12 -0.06 -0.15 0.10 0.04 19 1 0.02 0.01 -0.01 -0.02 0.01 -0.01 0.27 -0.05 0.09 20 6 0.10 -0.01 0.01 -0.10 0.01 -0.01 0.07 -0.02 0.02 21 6 -0.06 -0.02 0.06 0.06 0.02 -0.06 0.00 0.01 -0.03 22 6 -0.06 0.04 -0.07 0.06 -0.04 0.07 0.04 -0.03 0.06 23 6 0.07 -0.01 0.00 -0.07 0.01 0.00 -0.01 0.05 -0.10 24 6 -0.08 -0.02 0.07 0.08 0.02 -0.07 0.04 -0.02 0.04 25 6 -0.04 0.03 -0.06 0.04 -0.03 0.06 -0.08 0.03 -0.04 26 1 0.29 -0.09 0.11 -0.29 0.09 -0.11 0.16 -0.09 0.09 27 1 0.31 0.03 -0.12 -0.31 -0.02 0.11 -0.02 -0.03 0.08 28 1 0.09 -0.01 -0.01 -0.08 0.01 -0.00 -0.04 -0.08 0.17 29 1 0.28 -0.08 0.12 -0.28 0.08 -0.12 -0.09 0.01 -0.00 30 1 0.34 0.03 -0.12 -0.33 -0.03 0.12 -0.04 0.01 -0.00 31 1 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.20 -0.00 -0.18 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 33 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 34 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 38 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 39 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 40 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 44 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 45 1 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 46 1 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.20 -0.06 -0.15 106 107 108 A A A Frequencies -- 1629.7401 1634.7803 1659.6629 Red. masses -- 4.9268 5.4549 5.4273 Frc consts -- 7.7100 8.5892 8.8079 IR Inten -- 3.5018 1.4572 18.5838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 3 6 0.03 -0.01 -0.01 -0.06 0.00 0.09 0.02 -0.00 -0.00 4 6 -0.03 0.01 0.04 0.06 -0.01 -0.06 -0.00 0.00 0.00 5 1 0.12 -0.03 -0.03 -0.04 0.00 -0.02 0.02 -0.01 -0.01 6 6 -0.04 -0.01 -0.05 -0.05 -0.02 -0.05 -0.01 -0.00 -0.01 7 6 0.04 0.00 0.03 0.05 0.04 0.08 0.03 0.00 0.01 8 6 -0.01 0.12 0.10 -0.04 -0.15 -0.13 -0.13 0.00 -0.01 9 6 0.07 -0.09 -0.07 -0.05 0.10 0.08 0.19 -0.05 -0.02 10 6 0.03 0.10 0.08 -0.07 -0.11 -0.10 -0.19 -0.03 -0.04 11 6 -0.01 -0.18 -0.15 0.02 0.20 0.17 0.10 -0.00 0.01 12 6 -0.03 0.11 0.08 0.02 -0.12 -0.09 -0.18 0.05 0.02 13 6 -0.07 -0.08 -0.07 0.10 0.10 0.09 0.20 0.03 0.04 14 1 0.22 0.03 0.03 -0.28 -0.04 -0.04 -0.22 -0.13 -0.12 15 1 0.15 0.02 0.03 -0.16 -0.03 -0.05 0.16 -0.14 -0.10 16 1 0.02 0.27 0.23 -0.00 -0.29 -0.24 0.11 -0.01 -0.00 17 1 -0.13 0.05 0.03 0.19 -0.03 -0.01 0.19 0.12 0.11 18 1 -0.21 0.06 0.02 0.19 -0.02 0.00 -0.18 0.15 0.10 19 1 0.12 -0.02 0.04 0.02 -0.00 -0.02 0.03 -0.01 0.01 20 6 0.01 0.07 -0.16 0.04 0.06 -0.16 -0.14 0.01 0.00 21 6 -0.09 -0.04 0.11 -0.10 -0.04 0.11 0.21 0.00 -0.04 22 6 -0.03 0.07 -0.14 -0.01 0.05 -0.12 -0.20 0.04 -0.05 23 6 -0.02 -0.11 0.24 -0.02 -0.09 0.21 0.10 -0.01 0.00 24 6 0.05 0.06 -0.13 0.07 0.05 -0.12 -0.21 -0.00 0.05 25 6 0.07 -0.06 0.11 0.03 -0.05 0.10 0.21 -0.04 0.05 26 1 -0.23 0.06 -0.05 -0.16 0.02 -0.00 -0.20 0.11 -0.18 27 1 -0.15 0.04 -0.05 -0.17 0.02 -0.02 0.21 0.06 -0.16 28 1 0.03 0.16 -0.36 0.01 0.13 -0.30 0.12 -0.01 0.00 29 1 0.17 0.00 -0.04 0.14 0.01 -0.05 0.18 -0.09 0.17 30 1 0.25 0.00 -0.04 0.25 0.01 -0.05 -0.23 -0.06 0.17 31 1 0.01 -0.01 0.02 -0.07 -0.02 -0.05 0.00 0.00 0.00 32 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 40 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 41 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 1 0.02 -0.02 -0.02 0.06 -0.00 -0.05 0.01 -0.00 -0.01 109 110 111 A A A Frequencies -- 1661.9280 1694.2000 1810.6695 Red. masses -- 5.5813 5.6817 11.7248 Frc consts -- 9.0826 9.6085 22.6482 IR Inten -- 0.0351 6.2420 176.7502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.01 0.03 0.01 -0.00 0.00 2 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.03 0.03 -0.03 3 6 0.03 -0.00 -0.06 -0.19 0.02 0.25 0.00 0.01 -0.02 4 6 -0.07 0.01 0.05 0.18 -0.04 -0.25 -0.01 0.00 0.01 5 1 0.05 -0.00 -0.00 -0.50 0.07 0.05 0.00 -0.00 0.01 6 6 0.07 0.01 0.05 0.17 0.07 0.25 0.00 0.00 -0.00 7 6 -0.03 -0.02 -0.06 -0.19 -0.08 -0.25 -0.00 0.00 -0.00 8 6 -0.13 0.02 0.01 0.04 0.04 0.05 0.00 0.00 0.00 9 6 0.21 -0.06 -0.03 0.01 -0.02 -0.02 -0.00 0.00 -0.00 10 6 -0.20 -0.02 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 11 6 0.10 -0.02 -0.00 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 12 6 -0.21 0.06 0.03 -0.04 0.03 0.02 0.00 0.00 0.00 13 6 0.21 0.02 0.03 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 14 1 -0.22 -0.14 -0.13 0.02 -0.02 -0.02 0.00 -0.00 0.00 15 1 0.20 -0.15 -0.11 0.06 -0.02 -0.01 -0.00 0.00 0.00 16 1 0.12 0.01 0.01 0.01 0.02 0.02 -0.00 0.00 0.00 17 1 0.19 0.13 0.12 -0.02 0.01 0.01 -0.00 -0.00 -0.00 18 1 -0.21 0.16 0.11 -0.01 -0.03 0.01 0.00 -0.00 0.00 19 1 -0.04 -0.00 -0.00 -0.50 0.03 -0.08 0.00 -0.00 -0.00 20 6 0.12 -0.02 0.02 0.04 0.02 -0.06 0.00 -0.00 0.00 21 6 -0.19 0.00 0.03 0.01 -0.01 0.02 0.00 0.00 -0.00 22 6 0.18 -0.04 0.06 -0.03 0.02 -0.03 0.00 -0.00 0.00 23 6 -0.09 0.02 -0.02 0.01 -0.01 0.03 0.00 0.00 -0.00 24 6 0.18 -0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.00 0.00 25 6 -0.19 0.04 -0.05 0.01 -0.01 0.03 -0.00 0.00 -0.00 26 1 0.18 -0.09 0.16 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 1 -0.17 -0.05 0.14 -0.02 0.01 -0.01 0.00 -0.00 0.00 28 1 -0.11 0.00 0.01 0.02 0.01 -0.03 -0.00 -0.00 0.00 29 1 -0.18 0.08 -0.15 0.06 -0.02 0.02 -0.00 -0.00 0.00 30 1 0.19 0.06 -0.15 0.02 -0.01 0.03 -0.03 0.01 0.01 31 1 0.04 -0.01 0.04 -0.08 0.05 -0.14 0.03 -0.01 0.03 32 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.52 -0.16 0.56 33 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.34 0.11 -0.36 34 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.04 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.02 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.15 0.04 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.19 -0.12 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.14 -0.00 39 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 40 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 46 1 -0.04 0.02 0.03 -0.08 0.09 0.11 -0.03 -0.07 0.02 112 113 114 A A A Frequencies -- 1820.6883 3075.7906 3077.0856 Red. masses -- 11.7338 1.0648 1.0449 Frc consts -- 22.9172 5.9350 5.8294 IR Inten -- 171.3457 32.0793 13.6452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.03 -0.03 0.01 -0.06 0.02 -0.01 0.04 2 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.01 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.03 0.01 -0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 15 1 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -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 0.02 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 -0.00 -0.02 0.00 0.04 -0.04 -0.06 -0.04 0.04 0.06 32 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 0.01 -0.00 -0.06 -0.01 0.00 0.03 37 1 -0.00 0.00 -0.00 0.03 0.02 0.02 -0.01 -0.01 -0.01 38 1 0.00 0.00 -0.00 -0.05 0.02 0.01 0.03 -0.01 -0.01 39 6 0.37 0.50 -0.48 -0.00 0.00 0.00 -0.00 -0.00 0.00 40 8 -0.24 -0.32 0.31 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 8 -0.03 -0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 0.03 -0.00 -0.00 -0.02 0.00 -0.00 -0.04 0.00 43 1 -0.01 -0.22 0.03 -0.17 0.04 0.19 -0.25 0.06 0.29 44 1 0.10 -0.10 -0.06 0.32 0.16 0.07 0.47 0.24 0.11 45 1 0.05 -0.10 -0.10 -0.13 0.11 -0.30 -0.19 0.17 -0.45 46 1 -0.00 -0.13 -0.03 0.40 -0.17 0.69 -0.26 0.11 -0.45 115 116 117 A A A Frequencies -- 3077.7180 3090.9909 3152.6479 Red. masses -- 1.0300 1.0821 1.1076 Frc consts -- 5.7482 6.0912 6.4864 IR Inten -- 28.7289 3.6262 16.4081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.04 -0.04 -0.06 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 31 1 -0.00 -0.00 0.00 -0.52 0.48 0.69 0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 35 6 -0.01 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 -0.12 0.01 0.63 0.00 0.00 -0.01 -0.00 0.00 0.00 37 1 -0.31 -0.25 -0.22 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 0.57 -0.20 -0.11 -0.01 0.00 0.00 -0.00 0.00 0.00 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 40 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 41 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 42 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.01 -0.06 43 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.04 44 1 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.61 0.31 0.12 45 1 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.25 -0.23 0.62 46 1 0.05 -0.02 0.08 0.06 -0.02 0.10 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3153.7926 3180.0278 3180.4005 Red. masses -- 1.1077 1.0848 1.0849 Frc consts -- 6.4911 6.4637 6.4653 IR Inten -- 15.1839 11.3284 3.7563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.00 -0.00 0.00 -0.04 -0.00 -0.07 -0.03 -0.00 -0.07 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 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 0.01 0.02 0.01 -0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.02 -0.04 -0.03 -0.01 0.01 0.01 11 6 0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 13 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.04 0.06 0.04 0.01 -0.02 -0.01 15 1 -0.00 -0.00 -0.00 -0.21 -0.25 -0.23 0.07 0.08 0.07 16 1 -0.00 0.00 -0.00 0.51 -0.04 0.02 -0.16 0.01 -0.01 17 1 0.00 -0.00 -0.00 -0.28 0.44 0.32 0.08 -0.13 -0.10 18 1 -0.00 -0.00 -0.00 -0.16 -0.20 -0.16 0.04 0.05 0.04 19 1 0.00 -0.00 -0.00 -0.05 0.03 0.10 -0.01 0.01 0.02 20 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.03 23 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 0.00 -0.00 24 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.02 0.04 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 26 1 0.00 0.00 -0.00 -0.04 -0.03 0.06 -0.13 -0.08 0.18 27 1 0.00 -0.00 0.00 -0.07 0.07 -0.13 -0.24 0.23 -0.44 28 1 -0.00 0.00 0.00 0.15 -0.02 0.00 0.52 -0.06 0.01 29 1 0.00 0.00 -0.00 -0.08 -0.04 0.11 -0.27 -0.15 0.39 30 1 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.05 0.05 -0.10 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 33 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 0.06 -0.02 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.12 0.01 0.69 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.66 0.22 0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3183.2143 3186.3491 3186.5903 Red. masses -- 1.1074 1.1069 1.0884 Frc consts -- 6.6111 6.6213 6.5115 IR Inten -- 14.2235 9.6393 27.8126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.04 5 1 0.00 0.00 0.00 -0.04 -0.00 -0.08 0.24 0.03 0.48 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.04 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 -0.01 -0.01 -0.01 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 13 6 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 -0.01 -0.01 -0.03 0.05 0.03 15 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.15 -0.18 -0.16 16 1 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.17 -0.01 0.01 17 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.04 -0.07 -0.05 18 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.11 0.13 0.11 19 1 0.00 -0.00 -0.00 -0.04 0.02 0.07 0.24 -0.14 -0.42 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 26 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.14 0.08 -0.19 27 1 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.09 -0.09 0.17 28 1 0.01 -0.00 0.00 -0.02 0.00 -0.00 0.13 -0.01 0.00 29 1 -0.00 -0.00 0.00 0.03 0.02 -0.04 -0.20 -0.11 0.28 30 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.04 0.04 -0.08 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.07 -0.03 -0.05 -0.01 -0.00 -0.01 36 1 -0.00 -0.00 0.00 -0.07 -0.00 0.28 -0.01 -0.00 0.04 37 1 0.00 0.00 0.00 0.60 0.48 0.44 0.09 0.07 0.07 38 1 0.00 -0.00 -0.00 0.30 -0.11 -0.07 0.05 -0.02 -0.01 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 6 0.06 0.01 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.58 0.13 0.66 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 -0.26 -0.13 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 1 0.14 -0.11 0.29 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3188.5377 3190.0353 3199.0089 Red. masses -- 1.0885 1.0888 1.0923 Frc consts -- 6.5203 6.5278 6.5862 IR Inten -- 15.4895 20.6704 2.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.02 -0.00 -0.03 5 1 0.01 0.00 0.01 0.19 0.02 0.39 0.20 0.02 0.39 6 6 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.02 -0.01 -0.03 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 0.01 0.02 0.01 0.01 0.01 0.01 0.02 0.03 0.02 10 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.01 0.01 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.00 -0.00 12 6 -0.02 -0.03 -0.02 -0.02 -0.02 -0.02 0.01 0.02 0.01 13 6 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 14 1 0.05 -0.08 -0.06 0.05 -0.07 -0.05 -0.04 0.07 0.05 15 1 0.26 0.32 0.28 0.23 0.28 0.25 -0.15 -0.18 -0.16 16 1 -0.17 0.01 -0.01 -0.06 0.00 -0.00 -0.32 0.03 -0.01 17 1 -0.15 0.24 0.18 -0.17 0.27 0.20 0.09 -0.13 -0.10 18 1 -0.15 -0.19 -0.16 -0.08 -0.10 -0.08 -0.25 -0.31 -0.26 19 1 -0.07 0.04 0.13 0.19 -0.11 -0.33 -0.20 0.12 0.35 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.02 0.01 -0.03 -0.02 -0.01 0.02 -0.01 -0.00 0.01 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 24 6 -0.02 0.02 -0.03 0.01 -0.01 0.03 0.01 -0.00 0.01 25 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.02 26 1 0.13 0.08 -0.18 -0.04 -0.02 0.06 0.16 0.10 -0.23 27 1 0.19 -0.18 0.34 -0.16 0.16 -0.30 -0.05 0.04 -0.08 28 1 0.05 -0.00 -0.00 0.04 -0.00 0.00 0.22 -0.02 0.01 29 1 -0.26 -0.14 0.37 0.19 0.11 -0.27 0.08 0.05 -0.12 30 1 -0.06 0.06 -0.11 0.04 -0.04 0.08 0.03 -0.03 0.05 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 38 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 39 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 40 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 127 128 129 A A A Frequencies -- 3201.9879 3204.3745 3209.1712 Red. masses -- 1.0917 1.0927 1.0957 Frc consts -- 6.5949 6.6105 6.6486 IR Inten -- 38.2085 10.6939 50.5332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.02 0.00 0.04 0.00 0.00 0.00 5 1 0.01 0.00 0.03 -0.21 -0.02 -0.42 -0.02 -0.00 -0.04 6 6 0.01 -0.01 -0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.03 0.03 0.03 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.02 11 6 -0.04 0.00 -0.00 0.03 -0.00 0.00 -0.05 0.00 -0.00 12 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 13 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 14 1 0.05 -0.08 -0.06 -0.03 0.06 0.04 0.08 -0.12 -0.09 15 1 0.14 0.17 0.15 -0.08 -0.10 -0.09 0.11 0.14 0.12 16 1 0.42 -0.03 0.01 -0.30 0.02 -0.01 0.50 -0.04 0.02 17 1 -0.00 -0.00 -0.00 -0.05 0.08 0.06 0.23 -0.36 -0.27 18 1 0.22 0.27 0.23 -0.07 -0.09 -0.08 -0.29 -0.36 -0.30 19 1 -0.15 0.09 0.27 0.22 -0.13 -0.38 0.09 -0.05 -0.15 20 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 22 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.00 23 6 -0.04 0.00 -0.00 -0.04 0.00 -0.00 -0.01 0.00 0.00 24 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 25 6 -0.02 -0.01 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 26 1 0.23 0.15 -0.33 0.12 0.08 -0.17 -0.09 -0.05 0.12 27 1 0.00 -0.01 0.01 0.08 -0.08 0.15 0.06 -0.06 0.11 28 1 0.45 -0.05 0.01 0.50 -0.05 0.01 0.13 -0.01 0.00 29 1 0.12 0.07 -0.18 0.11 0.07 -0.17 0.02 0.01 -0.03 30 1 0.06 -0.06 0.11 0.07 -0.07 0.13 0.03 -0.03 0.05 31 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 40 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 41 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 42 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3210.8012 3220.0427 3225.0667 Red. masses -- 1.0941 1.0928 1.0923 Frc consts -- 6.6456 6.6760 6.6936 IR Inten -- 31.8410 10.2915 8.6914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.12 0.01 0.24 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 6 6 0.01 -0.00 -0.01 -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 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.06 -0.04 14 1 -0.02 0.03 0.02 0.00 -0.01 -0.01 -0.43 0.69 0.49 15 1 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 0.14 0.17 0.15 16 1 -0.09 0.01 -0.00 0.00 -0.00 0.00 0.10 -0.01 0.00 17 1 -0.05 0.08 0.06 0.00 -0.00 -0.00 0.03 -0.04 -0.03 18 1 0.08 0.09 0.08 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 19 1 -0.08 0.05 0.14 0.01 -0.00 -0.01 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.01 0.01 -0.02 -0.03 0.03 -0.06 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 0.02 0.01 -0.02 0.00 0.00 -0.00 23 6 -0.03 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 0.02 -0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.03 0.02 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.00 26 1 -0.37 -0.23 0.51 0.05 0.03 -0.07 0.00 0.00 -0.00 27 1 0.20 -0.19 0.36 -0.05 0.04 -0.08 -0.00 0.00 -0.00 28 1 0.36 -0.04 0.00 -0.17 0.02 -0.00 -0.00 0.00 -0.00 29 1 0.05 0.03 -0.07 -0.18 -0.10 0.25 -0.00 -0.00 0.00 30 1 0.10 -0.10 0.18 0.40 -0.39 0.73 0.00 -0.00 0.01 31 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 32 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 40 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 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 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Molecular mass: 348.13616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5316.818025 13399.717802 15305.594293 X 0.999996 -0.002500 -0.001008 Y 0.002515 0.999875 0.015625 Z 0.000969 -0.015628 0.999877 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01629 0.00646 0.00566 Rotational constants (GHZ): 0.33944 0.13469 0.11791 Zero-point vibrational energy 975304.9 (Joules/Mol) 233.10347 (Kcal/Mol) Warning -- explicit consideration of 34 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.60 43.68 52.34 55.32 68.49 (Kelvin) 71.71 104.37 117.40 118.59 189.86 191.62 204.28 208.93 220.63 235.67 259.25 300.00 313.04 380.45 409.44 418.41 444.62 512.21 549.39 588.00 597.04 598.99 638.81 649.55 737.59 784.36 802.46 832.57 848.16 900.96 908.68 914.52 921.82 1012.50 1015.78 1017.65 1054.54 1089.00 1111.68 1123.71 1124.59 1196.01 1223.36 1224.74 1260.58 1281.45 1316.39 1331.39 1350.33 1363.63 1387.14 1388.76 1392.18 1425.22 1426.76 1427.79 1461.16 1461.85 1468.86 1492.30 1511.14 1528.27 1534.16 1556.62 1609.70 1610.69 1647.16 1704.47 1705.42 1717.90 1718.08 1745.25 1751.32 1758.58 1760.36 1768.34 1787.23 1830.96 1850.94 1864.18 1879.28 1905.47 1911.25 1934.44 1943.52 1973.32 1975.82 2011.67 2013.25 2144.12 2145.53 2147.32 2150.77 2176.07 2176.54 2191.26 2192.74 2224.57 2224.86 2316.15 2344.83 2352.08 2387.88 2391.14 2437.58 2605.15 2619.56 4425.38 4427.24 4428.15 4447.25 4535.96 4537.60 4575.35 4575.89 4579.94 4584.45 4584.79 4587.59 4589.75 4602.66 4606.95 4610.38 4617.28 4619.63 4632.92 4640.15 Zero-point correction= 0.371474 (Hartree/Particle) Thermal correction to Energy= 0.394922 Thermal correction to Enthalpy= 0.395866 Thermal correction to Gibbs Free Energy= 0.315897 Sum of electronic and zero-point Energies= -1150.905922 Sum of electronic and thermal Energies= -1150.882475 Sum of electronic and thermal Enthalpies= -1150.881531 Sum of electronic and thermal Free Energies= -1150.961499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 247.817 88.151 168.308 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.436 Rotational 0.889 2.981 35.343 Vibrational 246.040 82.189 89.529 Vibration 1 0.593 1.985 6.212 Vibration 2 0.594 1.984 5.806 Vibration 3 0.594 1.982 5.447 Vibration 4 0.594 1.982 5.337 Vibration 5 0.595 1.978 4.915 Vibration 6 0.595 1.978 4.824 Vibration 7 0.599 1.967 4.083 Vibration 8 0.600 1.962 3.852 Vibration 9 0.600 1.961 3.832 Vibration 10 0.612 1.921 2.917 Vibration 11 0.613 1.920 2.900 Vibration 12 0.615 1.911 2.777 Vibration 13 0.617 1.908 2.734 Vibration 14 0.619 1.899 2.630 Vibration 15 0.623 1.887 2.505 Vibration 16 0.629 1.867 2.326 Vibration 17 0.642 1.828 2.057 Vibration 18 0.646 1.814 1.979 Vibration 19 0.671 1.738 1.632 Vibration 20 0.683 1.702 1.506 Vibration 21 0.687 1.691 1.469 Vibration 22 0.698 1.657 1.368 Vibration 23 0.732 1.563 1.139 Vibration 24 0.751 1.509 1.032 Vibration 25 0.773 1.451 0.931 Vibration 26 0.778 1.438 0.909 Vibration 27 0.780 1.435 0.905 Vibration 28 0.804 1.374 0.814 Vibration 29 0.810 1.358 0.791 Vibration 30 0.868 1.222 0.627 Vibration 31 0.900 1.150 0.554 Vibration 32 0.913 1.123 0.528 Vibration 33 0.935 1.077 0.488 Vibration 34 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.498303-145 -145.302507 -334.571386 Total V=0 0.366041D+26 25.563530 58.862203 Vib (Bot) 0.165109-160 -160.782229 -370.214763 Vib (Bot) 1 0.836976D+01 0.922713 2.124625 Vib (Bot) 2 0.681925D+01 0.833737 1.919749 Vib (Bot) 3 0.568862D+01 0.755007 1.738468 Vib (Bot) 4 0.538156D+01 0.730908 1.682979 Vib (Bot) 5 0.434365D+01 0.637855 1.468714 Vib (Bot) 6 0.414767D+01 0.617804 1.422546 Vib (Bot) 7 0.284201D+01 0.453626 1.044513 Vib (Bot) 8 0.252332D+01 0.401973 0.925577 Vib (Bot) 9 0.249755D+01 0.397514 0.915309 Vib (Bot) 10 0.154417D+01 0.188694 0.434485 Vib (Bot) 11 0.152945D+01 0.184537 0.424911 Vib (Bot) 12 0.143135D+01 0.155745 0.358616 Vib (Bot) 13 0.139824D+01 0.145583 0.335217 Vib (Bot) 14 0.132101D+01 0.120906 0.278395 Vib (Bot) 15 0.123278D+01 0.090886 0.209274 Vib (Bot) 16 0.111462D+01 0.047127 0.108513 Vib (Bot) 17 0.953104D+00 -0.020860 -0.048032 Vib (Bot) 18 0.910043D+00 -0.040938 -0.094264 Vib (Bot) 19 0.732928D+00 -0.134938 -0.310707 Vib (Bot) 20 0.673960D+00 -0.171366 -0.394584 Vib (Bot) 21 0.657298D+00 -0.182237 -0.419617 Vib (Bot) 22 0.612242D+00 -0.213077 -0.490628 Vib (Bot) 23 0.516218D+00 -0.287167 -0.661226 Vib (Bot) 24 0.472897D+00 -0.325233 -0.748877 Vib (Bot) 25 0.433338D+00 -0.363174 -0.836238 Vib (Bot) 26 0.424768D+00 -0.371848 -0.856211 Vib (Bot) 27 0.422947D+00 -0.373714 -0.860508 Vib (Bot) 28 0.388110D+00 -0.411045 -0.946467 Vib (Bot) 29 0.379403D+00 -0.420899 -0.969155 Vib (Bot) 30 0.316974D+00 -0.498976 -1.148935 Vib (Bot) 31 0.289200D+00 -0.538801 -1.240635 Vib (Bot) 32 0.279281D+00 -0.553959 -1.275537 Vib (Bot) 33 0.263685D+00 -0.578914 -1.332999 Vib (Bot) 34 0.256029D+00 -0.591710 -1.362463 Vib (V=0) 0.121285D+11 10.083808 23.218826 Vib (V=0) 1 0.888468D+01 0.948642 2.184328 Vib (V=0) 2 0.733756D+01 0.865551 1.993006 Vib (V=0) 3 0.621055D+01 0.793130 1.826250 Vib (V=0) 4 0.590474D+01 0.771201 1.775756 Vib (V=0) 5 0.487233D+01 0.687737 1.583572 Vib (V=0) 6 0.467770D+01 0.670032 1.542806 Vib (V=0) 7 0.338566D+01 0.529643 1.219549 Vib (V=0) 8 0.307239D+01 0.487476 1.122454 Vib (V=0) 9 0.304711D+01 0.483887 1.114192 Vib (V=0) 10 0.212310D+01 0.326970 0.752877 Vib (V=0) 11 0.210911D+01 0.324099 0.746265 Vib (V=0) 12 0.201616D+01 0.304526 0.701197 Vib (V=0) 13 0.198495D+01 0.297750 0.685595 Vib (V=0) 14 0.191247D+01 0.281594 0.648394 Vib (V=0) 15 0.183032D+01 0.262527 0.604491 Vib (V=0) 16 0.172163D+01 0.235939 0.543271 Vib (V=0) 17 0.157629D+01 0.197637 0.455076 Vib (V=0) 18 0.153835D+01 0.187056 0.430713 Vib (V=0) 19 0.138723D+01 0.142150 0.327312 Vib (V=0) 20 0.133918D+01 0.126839 0.292057 Vib (V=0) 21 0.132586D+01 0.122497 0.282060 Vib (V=0) 22 0.129047D+01 0.110747 0.255005 Vib (V=0) 23 0.121867D+01 0.085885 0.197757 Vib (V=0) 24 0.118821D+01 0.074893 0.172447 Vib (V=0) 25 0.116165D+01 0.065076 0.149842 Vib (V=0) 26 0.115607D+01 0.062984 0.145027 Vib (V=0) 27 0.115489D+01 0.062542 0.144007 Vib (V=0) 28 0.113295D+01 0.054212 0.124827 Vib (V=0) 29 0.112765D+01 0.052175 0.120137 Vib (V=0) 30 0.109201D+01 0.038226 0.088018 Vib (V=0) 31 0.107761D+01 0.032463 0.074748 Vib (V=0) 32 0.107271D+01 0.030483 0.070189 Vib (V=0) 33 0.106527D+01 0.027460 0.063228 Vib (V=0) 34 0.106174D+01 0.026018 0.059908 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255316D+09 8.407078 19.358012 Rotational 0.118207D+08 7.072644 16.285366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012559 0.000001840 0.000007234 2 6 0.000010461 -0.000024526 -0.000010485 3 6 -0.000005404 -0.000000889 0.000006913 4 6 0.000003493 -0.000002406 0.000012631 5 1 0.000000099 0.000000466 -0.000002003 6 6 -0.000006026 0.000001369 -0.000010107 7 6 0.000005897 0.000008779 -0.000011664 8 6 -0.000002207 -0.000001236 0.000004260 9 6 -0.000002611 0.000000610 -0.000003721 10 6 0.000000835 -0.000001639 0.000003752 11 6 -0.000000387 -0.000001266 0.000000902 12 6 0.000001252 0.000002231 0.000001439 13 6 0.000002546 0.000003662 0.000003482 14 1 0.000001002 -0.000000486 -0.000000662 15 1 0.000000782 0.000000969 -0.000000296 16 1 -0.000000007 0.000000334 0.000000597 17 1 -0.000000855 0.000000434 0.000000663 18 1 0.000001279 -0.000000374 -0.000000485 19 1 0.000001214 0.000000717 0.000003644 20 6 0.000001020 0.000000865 -0.000003847 21 6 0.000005002 0.000004639 -0.000006166 22 6 0.000003857 -0.000002055 0.000003245 23 6 -0.000005309 0.000002041 -0.000001563 24 6 0.000000589 0.000000731 -0.000004804 25 6 -0.000002825 -0.000001738 0.000004270 26 1 -0.000001269 -0.000000420 -0.000001101 27 1 -0.000000820 0.000000076 0.000000900 28 1 0.000000522 -0.000000474 -0.000000532 29 1 0.000000133 -0.000001028 -0.000000675 30 1 -0.000002093 -0.000002808 -0.000000467 31 1 0.000000326 0.000004208 0.000000152 32 6 0.000033038 0.000022994 0.000056917 33 8 -0.000025177 0.000007394 -0.000019819 34 8 -0.000004365 -0.000029171 -0.000030658 35 6 -0.000012591 0.000023636 0.000008457 36 1 0.000002231 -0.000002871 -0.000001796 37 1 0.000000997 -0.000003911 -0.000001512 38 1 0.000000580 -0.000003590 0.000000209 39 6 -0.000006513 -0.000013713 0.000008438 40 8 0.000002352 0.000000336 -0.000004395 41 8 0.000004783 0.000026770 -0.000000618 42 6 0.000003639 -0.000030395 -0.000008889 43 1 0.000000327 0.000003986 -0.000000479 44 1 0.000000437 0.000003236 0.000001155 45 1 -0.000001152 0.000003496 -0.000000196 46 1 0.000003478 -0.000000823 -0.000002320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056917 RMS 0.000009630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032592 RMS 0.000004287 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 --- 0.00131 0.00163 0.00233 0.00238 0.00414 Eigenvalues --- 0.00529 0.00797 0.01430 0.01466 0.01586 Eigenvalues --- 0.01596 0.01711 0.01712 0.01769 0.01780 Eigenvalues --- 0.01853 0.01872 0.02171 0.02306 0.02308 Eigenvalues --- 0.02335 0.02348 0.02372 0.02477 0.02503 Eigenvalues --- 0.02579 0.02641 0.02656 0.02676 0.02693 Eigenvalues --- 0.02700 0.02805 0.02812 0.04090 0.04293 Eigenvalues --- 0.04406 0.04844 0.05243 0.05407 0.05717 Eigenvalues --- 0.05859 0.08609 0.08621 0.08882 0.08884 Eigenvalues --- 0.11063 0.11072 0.11343 0.11790 0.11924 Eigenvalues --- 0.12129 0.12188 0.12502 0.12512 0.12696 Eigenvalues --- 0.12915 0.13144 0.13178 0.13191 0.13215 Eigenvalues --- 0.14547 0.17030 0.17972 0.18291 0.18587 Eigenvalues --- 0.18798 0.18839 0.18998 0.19038 0.19341 Eigenvalues --- 0.19406 0.19515 0.19642 0.19663 0.19679 Eigenvalues --- 0.20137 0.21153 0.21514 0.21969 0.22878 Eigenvalues --- 0.24682 0.24721 0.25197 0.25499 0.26703 Eigenvalues --- 0.28118 0.28263 0.31879 0.32068 0.32644 Eigenvalues --- 0.33406 0.33817 0.33981 0.34107 0.34363 Eigenvalues --- 0.34390 0.34442 0.34516 0.34919 0.35037 Eigenvalues --- 0.35703 0.35848 0.35854 0.35980 0.35991 Eigenvalues --- 0.36134 0.36142 0.36208 0.36226 0.36303 Eigenvalues --- 0.36836 0.37034 0.37634 0.37800 0.38176 Eigenvalues --- 0.38651 0.42000 0.42026 0.42820 0.43111 Eigenvalues --- 0.45288 0.46284 0.46710 0.46713 0.47080 Eigenvalues --- 0.47129 0.51185 0.51240 0.53318 0.53793 Eigenvalues --- 0.87629 0.88652 Angle between quadratic step and forces= 73.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028788 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92537 0.00000 0.00000 -0.00003 -0.00003 2.92534 R2 2.88076 0.00001 0.00000 0.00005 0.00005 2.88080 R3 2.90043 0.00001 0.00000 0.00003 0.00003 2.90046 R4 2.07166 -0.00000 0.00000 -0.00001 -0.00001 2.07165 R5 2.87901 -0.00000 0.00000 -0.00002 -0.00002 2.87899 R6 2.06894 -0.00000 0.00000 -0.00001 -0.00001 2.06893 R7 2.91022 0.00002 0.00000 0.00010 0.00010 2.91032 R8 2.56359 -0.00000 0.00000 -0.00000 -0.00000 2.56359 R9 2.78914 -0.00001 0.00000 -0.00003 -0.00003 2.78911 R10 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 R11 2.73984 0.00001 0.00000 0.00003 0.00003 2.73987 R12 2.56283 -0.00000 0.00000 -0.00001 -0.00001 2.56282 R13 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 R14 2.78794 -0.00001 0.00000 -0.00002 -0.00002 2.78792 R15 2.66227 -0.00000 0.00000 -0.00000 -0.00000 2.66226 R16 2.65947 -0.00001 0.00000 -0.00001 -0.00001 2.65946 R17 2.63081 -0.00000 0.00000 -0.00001 -0.00001 2.63080 R18 2.05241 -0.00000 0.00000 0.00000 0.00000 2.05241 R19 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R20 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R21 2.63734 -0.00000 0.00000 -0.00001 -0.00001 2.63734 R22 2.05344 -0.00000 0.00000 -0.00000 -0.00000 2.05344 R23 2.63329 -0.00000 0.00000 -0.00000 -0.00000 2.63329 R24 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R25 2.04918 0.00000 0.00000 -0.00000 -0.00000 2.04918 R26 2.66068 -0.00001 0.00000 -0.00001 -0.00001 2.66066 R27 2.66393 -0.00000 0.00000 -0.00001 -0.00001 2.66392 R28 2.63385 0.00000 0.00000 0.00001 0.00001 2.63385 R29 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R30 2.63690 -0.00001 0.00000 -0.00001 -0.00001 2.63689 R31 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R32 2.63976 -0.00000 0.00000 0.00000 0.00000 2.63977 R33 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R34 2.63042 -0.00000 0.00000 -0.00001 -0.00001 2.63041 R35 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R36 2.05190 -0.00000 0.00000 0.00000 0.00000 2.05190 R37 2.29104 0.00003 0.00000 0.00005 0.00005 2.29109 R38 2.54188 -0.00003 0.00000 -0.00011 -0.00011 2.54176 R39 2.71896 0.00002 0.00000 0.00008 0.00008 2.71905 R40 2.06564 -0.00000 0.00000 -0.00001 -0.00001 2.06563 R41 2.05990 -0.00000 0.00000 -0.00001 -0.00001 2.05989 R42 2.06523 -0.00000 0.00000 -0.00001 -0.00001 2.06521 R43 2.28725 0.00000 0.00000 0.00001 0.00001 2.28726 R44 2.55652 -0.00001 0.00000 -0.00005 -0.00005 2.55647 R45 2.71680 0.00002 0.00000 0.00009 0.00009 2.71690 R46 2.06034 -0.00000 0.00000 -0.00001 -0.00001 2.06033 R47 2.06581 -0.00000 0.00000 -0.00001 -0.00001 2.06579 R48 2.06533 -0.00000 0.00000 -0.00001 -0.00001 2.06532 A1 1.93581 -0.00000 0.00000 -0.00003 -0.00003 1.93578 A2 1.95032 0.00000 0.00000 0.00004 0.00004 1.95036 A3 1.85196 0.00000 0.00000 0.00005 0.00005 1.85201 A4 1.94707 -0.00000 0.00000 -0.00001 -0.00001 1.94706 A5 1.91803 -0.00000 0.00000 -0.00003 -0.00003 1.91800 A6 1.85637 -0.00000 0.00000 -0.00002 -0.00002 1.85636 A7 1.94322 0.00000 0.00000 0.00001 0.00001 1.94324 A8 1.87073 -0.00000 0.00000 0.00004 0.00004 1.87077 A9 1.88693 0.00000 0.00000 -0.00001 -0.00001 1.88692 A10 1.91671 0.00000 0.00000 0.00003 0.00003 1.91674 A11 2.00659 -0.00001 0.00000 -0.00006 -0.00006 2.00653 A12 1.83197 0.00000 0.00000 -0.00001 -0.00001 1.83196 A13 2.02925 0.00000 0.00000 -0.00000 -0.00000 2.02925 A14 2.10387 -0.00000 0.00000 0.00001 0.00001 2.10389 A15 2.15006 -0.00000 0.00000 -0.00001 -0.00001 2.15005 A16 2.09793 0.00000 0.00000 0.00003 0.00003 2.09796 A17 2.13365 -0.00000 0.00000 -0.00002 -0.00002 2.13363 A18 2.05112 -0.00000 0.00000 -0.00001 -0.00001 2.05111 A19 2.13473 0.00000 0.00000 0.00001 0.00001 2.13474 A20 2.05318 -0.00000 0.00000 -0.00003 -0.00003 2.05315 A21 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A22 2.03632 -0.00000 0.00000 -0.00002 -0.00002 2.03630 A23 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A24 2.14566 0.00000 0.00000 0.00002 0.00002 2.14568 A25 2.10526 0.00000 0.00000 0.00000 0.00000 2.10527 A26 2.12286 -0.00000 0.00000 -0.00001 -0.00001 2.12286 A27 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 A28 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A29 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A30 2.08430 -0.00000 0.00000 0.00000 0.00000 2.08430 A31 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A32 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A33 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A34 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A35 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A36 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A37 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A38 2.09590 -0.00000 0.00000 -0.00001 -0.00001 2.09589 A39 2.08510 0.00000 0.00000 0.00000 0.00000 2.08511 A40 2.11221 0.00000 0.00000 -0.00000 -0.00000 2.11220 A41 2.09130 0.00000 0.00000 -0.00000 -0.00000 2.09130 A42 2.07896 -0.00000 0.00000 0.00001 0.00001 2.07897 A43 2.12488 -0.00000 0.00000 -0.00001 -0.00001 2.12487 A44 2.10740 0.00000 0.00000 0.00001 0.00001 2.10741 A45 2.05079 0.00000 0.00000 0.00001 0.00001 2.05079 A46 2.11530 -0.00000 0.00000 -0.00000 -0.00000 2.11529 A47 2.09132 0.00000 0.00000 0.00002 0.00002 2.09134 A48 2.07610 -0.00000 0.00000 -0.00001 -0.00001 2.07609 A49 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A50 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A51 2.09600 0.00000 0.00000 0.00000 0.00000 2.09601 A52 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A53 2.10133 0.00000 0.00000 0.00001 0.00001 2.10134 A54 2.10100 -0.00000 0.00000 -0.00001 -0.00001 2.10099 A55 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A56 2.09624 -0.00000 0.00000 -0.00001 -0.00001 2.09623 A57 2.08624 0.00000 0.00000 0.00001 0.00001 2.08626 A58 2.11677 0.00000 0.00000 0.00000 0.00000 2.11677 A59 2.08418 -0.00000 0.00000 -0.00002 -0.00002 2.08417 A60 2.08175 0.00000 0.00000 0.00002 0.00002 2.08177 A61 2.15517 -0.00001 0.00000 -0.00007 -0.00007 2.15509 A62 1.97180 0.00000 0.00000 0.00004 0.00004 1.97184 A63 2.15538 0.00000 0.00000 0.00003 0.00003 2.15541 A64 2.01443 0.00000 0.00000 0.00001 0.00001 2.01443 A65 1.92959 -0.00000 0.00000 -0.00004 -0.00004 1.92955 A66 1.83993 -0.00000 0.00000 -0.00004 -0.00004 1.83989 A67 1.92550 -0.00000 0.00000 -0.00004 -0.00004 1.92546 A68 1.93334 0.00000 0.00000 0.00005 0.00005 1.93339 A69 1.90243 0.00000 0.00000 0.00003 0.00003 1.90246 A70 1.93277 0.00000 0.00000 0.00004 0.00004 1.93281 A71 2.19466 -0.00000 0.00000 -0.00004 -0.00004 2.19462 A72 1.93759 0.00000 0.00000 0.00003 0.00003 1.93762 A73 2.15000 0.00000 0.00000 0.00001 0.00001 2.15001 A74 2.01412 -0.00000 0.00000 -0.00001 -0.00001 2.01411 A75 1.84176 -0.00000 0.00000 -0.00004 -0.00004 1.84172 A76 1.92828 -0.00000 0.00000 -0.00004 -0.00004 1.92824 A77 1.92805 -0.00000 0.00000 -0.00004 -0.00004 1.92801 A78 1.93171 0.00000 0.00000 0.00004 0.00004 1.93175 A79 1.93138 0.00000 0.00000 0.00004 0.00004 1.93141 A80 1.90241 0.00000 0.00000 0.00004 0.00004 1.90245 D1 -0.89456 0.00000 0.00000 -0.00006 -0.00006 -0.89462 D2 -2.99108 -0.00000 0.00000 -0.00013 -0.00013 -2.99121 D3 1.32552 -0.00000 0.00000 -0.00013 -0.00013 1.32539 D4 1.28998 0.00000 0.00000 -0.00007 -0.00007 1.28992 D5 -0.80654 -0.00000 0.00000 -0.00014 -0.00014 -0.80668 D6 -2.77312 -0.00000 0.00000 -0.00014 -0.00014 -2.77326 D7 -2.97693 0.00000 0.00000 -0.00004 -0.00004 -2.97697 D8 1.20973 -0.00000 0.00000 -0.00011 -0.00011 1.20962 D9 -0.75685 -0.00000 0.00000 -0.00012 -0.00012 -0.75697 D10 0.60383 -0.00000 0.00000 0.00005 0.00005 0.60388 D11 -2.54651 -0.00000 0.00000 0.00011 0.00011 -2.54640 D12 -1.58254 -0.00000 0.00000 0.00003 0.00003 -1.58251 D13 1.55030 -0.00000 0.00000 0.00009 0.00009 1.55039 D14 2.64609 -0.00000 0.00000 0.00008 0.00008 2.64617 D15 -0.50425 0.00000 0.00000 0.00013 0.00013 -0.50412 D16 -2.37347 0.00000 0.00000 -0.00033 -0.00033 -2.37379 D17 0.81362 0.00000 0.00000 -0.00027 -0.00027 0.81335 D18 -0.19518 -0.00000 0.00000 -0.00034 -0.00034 -0.19552 D19 2.99190 0.00000 0.00000 -0.00028 -0.00028 2.99162 D20 1.89614 -0.00000 0.00000 -0.00039 -0.00039 1.89575 D21 -1.19996 -0.00000 0.00000 -0.00033 -0.00033 -1.20029 D22 0.63048 -0.00000 0.00000 0.00002 0.00002 0.63050 D23 -2.51059 -0.00000 0.00000 -0.00007 -0.00007 -2.51066 D24 2.69962 0.00000 0.00000 0.00010 0.00010 2.69972 D25 -0.44145 0.00000 0.00000 0.00000 0.00000 -0.44145 D26 -1.52280 -0.00000 0.00000 0.00007 0.00007 -1.52273 D27 1.61931 -0.00000 0.00000 -0.00002 -0.00002 1.61929 D28 0.67866 -0.00000 0.00000 0.00016 0.00016 0.67882 D29 -2.50567 0.00000 0.00000 0.00021 0.00021 -2.50546 D30 2.86162 0.00000 0.00000 0.00013 0.00013 2.86175 D31 -0.32271 0.00000 0.00000 0.00017 0.00017 -0.32254 D32 -1.31372 -0.00000 0.00000 0.00013 0.00013 -1.31359 D33 1.78514 -0.00000 0.00000 0.00017 0.00017 1.78531 D34 3.06226 0.00000 0.00000 -0.00001 -0.00001 3.06225 D35 -0.04498 0.00000 0.00000 0.00003 0.00003 -0.04496 D36 -0.07987 0.00000 0.00000 0.00008 0.00008 -0.07978 D37 3.09607 0.00000 0.00000 0.00013 0.00013 3.09620 D38 -0.44595 -0.00000 0.00000 -0.00006 -0.00006 -0.44601 D39 2.67860 0.00000 0.00000 -0.00001 -0.00001 2.67859 D40 2.69620 -0.00000 0.00000 -0.00016 -0.00016 2.69604 D41 -0.46243 -0.00000 0.00000 -0.00011 -0.00011 -0.46254 D42 -0.29594 0.00000 0.00000 -0.00002 -0.00002 -0.29596 D43 2.90226 -0.00000 0.00000 -0.00009 -0.00009 2.90217 D44 2.87913 0.00000 0.00000 0.00002 0.00002 2.87914 D45 -0.20586 -0.00000 0.00000 -0.00005 -0.00005 -0.20590 D46 -0.02043 -0.00000 0.00000 -0.00002 -0.00002 -0.02045 D47 3.13015 -0.00000 0.00000 -0.00008 -0.00008 3.13008 D48 3.06327 0.00000 0.00000 0.00005 0.00005 3.06331 D49 -0.06933 -0.00000 0.00000 -0.00001 -0.00001 -0.06934 D50 2.62274 -0.00000 0.00000 -0.00013 -0.00013 2.62261 D51 -0.50917 -0.00000 0.00000 -0.00014 -0.00014 -0.50931 D52 -0.52817 0.00000 0.00000 -0.00007 -0.00007 -0.52824 D53 2.62310 -0.00000 0.00000 -0.00008 -0.00008 2.62302 D54 3.13450 0.00000 0.00000 0.00002 0.00002 3.13452 D55 -0.04088 0.00000 0.00000 0.00005 0.00005 -0.04083 D56 -0.01640 0.00000 0.00000 0.00003 0.00003 -0.01637 D57 3.09140 0.00000 0.00000 0.00006 0.00006 3.09146 D58 -3.13481 0.00000 0.00000 -0.00001 -0.00001 -3.13482 D59 -0.03427 -0.00000 0.00000 -0.00005 -0.00005 -0.03433 D60 0.01620 -0.00000 0.00000 -0.00002 -0.00002 0.01617 D61 3.11673 -0.00000 0.00000 -0.00006 -0.00006 3.11667 D62 0.00774 -0.00000 0.00000 -0.00002 -0.00002 0.00773 D63 3.13366 -0.00000 0.00000 -0.00002 -0.00002 3.13364 D64 -3.10004 -0.00000 0.00000 -0.00004 -0.00004 -3.10009 D65 0.02588 -0.00000 0.00000 -0.00005 -0.00005 0.02583 D66 0.00163 -0.00000 0.00000 -0.00001 -0.00001 0.00162 D67 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D68 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D69 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D70 -0.00181 0.00000 0.00000 0.00002 0.00002 -0.00179 D71 -3.13842 0.00000 0.00000 0.00003 0.00003 -3.13839 D72 -3.13514 0.00000 0.00000 0.00001 0.00001 -3.13513 D73 0.01144 0.00000 0.00000 0.00002 0.00002 0.01146 D74 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D75 -3.10819 0.00000 0.00000 0.00004 0.00004 -3.10816 D76 3.12927 -0.00000 0.00000 -0.00001 -0.00001 3.12926 D77 0.02845 0.00000 0.00000 0.00003 0.00003 0.02848 D78 -3.13909 0.00000 0.00000 0.00009 0.00009 -3.13901 D79 -0.03045 0.00000 0.00000 0.00014 0.00014 -0.03031 D80 0.01901 0.00000 0.00000 0.00004 0.00004 0.01905 D81 3.12765 0.00000 0.00000 0.00009 0.00009 3.12774 D82 3.13716 -0.00000 0.00000 -0.00008 -0.00008 3.13708 D83 -0.03799 -0.00000 0.00000 -0.00008 -0.00008 -0.03807 D84 -0.02077 -0.00000 0.00000 -0.00003 -0.00003 -0.02080 D85 3.08727 -0.00000 0.00000 -0.00003 -0.00003 3.08724 D86 -0.00686 -0.00000 0.00000 -0.00001 -0.00001 -0.00687 D87 3.13167 0.00000 0.00000 0.00000 0.00000 3.13168 D88 -3.11578 -0.00000 0.00000 -0.00006 -0.00006 -3.11585 D89 0.02275 -0.00000 0.00000 -0.00005 -0.00005 0.02270 D90 -0.00425 -0.00000 0.00000 -0.00002 -0.00002 -0.00427 D91 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D92 3.14042 -0.00000 0.00000 -0.00004 -0.00004 3.14039 D93 0.00883 -0.00000 0.00000 -0.00003 -0.00003 0.00881 D94 0.00252 0.00000 0.00000 0.00003 0.00003 0.00255 D95 -3.12248 0.00000 0.00000 0.00001 0.00001 -3.12247 D96 3.13411 0.00000 0.00000 0.00002 0.00002 3.13413 D97 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D98 0.01035 0.00000 0.00000 0.00000 0.00000 0.01035 D99 -3.09773 0.00000 0.00000 -0.00000 -0.00000 -3.09773 D100 3.13545 0.00000 0.00000 0.00002 0.00002 3.13547 D101 0.02737 0.00000 0.00000 0.00001 0.00001 0.02738 D102 -3.10930 -0.00000 0.00000 -0.00007 -0.00007 -3.10938 D103 -0.01045 -0.00000 0.00000 -0.00003 -0.00003 -0.01048 D104 1.04591 -0.00000 0.00000 -0.00007 -0.00007 1.04584 D105 3.13611 -0.00000 0.00000 -0.00006 -0.00006 3.13605 D106 -1.05973 0.00000 0.00000 -0.00006 -0.00006 -1.05979 D107 3.10985 -0.00000 0.00000 -0.00010 -0.00010 3.10975 D108 0.01237 0.00000 0.00000 -0.00004 -0.00004 0.01233 D109 3.13676 0.00000 0.00000 0.00008 0.00008 3.13683 D110 -1.05780 0.00000 0.00000 0.00008 0.00008 -1.05772 D111 1.04864 0.00000 0.00000 0.00007 0.00007 1.04872 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.092577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.548 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5244 -DE/DX = 0.0 ! ! R3 R(1,39) 1.5348 -DE/DX = 0.0 ! ! R4 R(1,46) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5235 -DE/DX = 0.0 ! ! R6 R(2,31) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,32) 1.54 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3566 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4759 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0864 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3562 -DE/DX = 0.0 ! ! R13 R(6,19) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4753 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4088 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4073 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3922 -DE/DX = 0.0 ! ! R18 R(9,18) 1.0861 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3966 -DE/DX = 0.0 ! ! R20 R(10,17) 1.087 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3956 -DE/DX = 0.0 ! ! R22 R(11,16) 1.0866 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3935 -DE/DX = 0.0 ! ! R24 R(12,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0844 -DE/DX = 0.0 ! ! R26 R(20,21) 1.408 -DE/DX = 0.0 ! ! R27 R(20,25) 1.4097 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3938 -DE/DX = 0.0 ! ! R29 R(21,30) 1.0846 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3954 -DE/DX = 0.0 ! ! R31 R(22,29) 1.087 -DE/DX = 0.0 ! ! R32 R(23,24) 1.3969 -DE/DX = 0.0 ! ! R33 R(23,28) 1.0866 -DE/DX = 0.0 ! ! R34 R(24,25) 1.392 -DE/DX = 0.0 ! ! R35 R(24,27) 1.087 -DE/DX = 0.0 ! ! R36 R(25,26) 1.0858 -DE/DX = 0.0 ! ! R37 R(32,33) 1.2124 -DE/DX = 0.0 ! ! R38 R(32,34) 1.3451 -DE/DX = 0.0 ! ! R39 R(34,35) 1.4388 -DE/DX = 0.0 ! ! R40 R(35,36) 1.0931 -DE/DX = 0.0 ! ! R41 R(35,37) 1.0901 -DE/DX = 0.0 ! ! R42 R(35,38) 1.0929 -DE/DX = 0.0 ! ! R43 R(39,40) 1.2104 -DE/DX = 0.0 ! ! R44 R(39,41) 1.3529 -DE/DX = 0.0 ! ! R45 R(41,42) 1.4377 -DE/DX = 0.0 ! ! R46 R(42,43) 1.0903 -DE/DX = 0.0 ! ! R47 R(42,44) 1.0932 -DE/DX = 0.0 ! ! R48 R(42,45) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.9136 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.7453 -DE/DX = 0.0 ! ! A3 A(2,1,46) 106.1096 -DE/DX = 0.0 ! ! A4 A(7,1,39) 111.5591 -DE/DX = 0.0 ! ! A5 A(7,1,46) 109.8948 -DE/DX = 0.0 ! ! A6 A(39,1,46) 106.3623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3386 -DE/DX = 0.0 ! ! A8 A(1,2,31) 107.1849 -DE/DX = 0.0 ! ! A9 A(1,2,32) 108.1133 -DE/DX = 0.0 ! ! A10 A(3,2,31) 109.8194 -DE/DX = 0.0 ! ! A11 A(3,2,32) 114.9692 -DE/DX = 0.0 ! ! A12 A(31,2,32) 104.9642 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2677 -DE/DX = 0.0 ! ! A14 A(2,3,20) 120.5432 -DE/DX = 0.0 ! ! A15 A(4,3,20) 123.1891 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.2026 -DE/DX = 0.0 ! ! A17 A(3,4,6) 122.249 -DE/DX = 0.0 ! ! A18 A(5,4,6) 117.5206 -DE/DX = 0.0 ! ! A19 A(4,6,7) 122.3109 -DE/DX = 0.0 ! ! A20 A(4,6,19) 117.6387 -DE/DX = 0.0 ! ! A21 A(7,6,19) 119.9711 -DE/DX = 0.0 ! ! A22 A(1,7,6) 116.6726 -DE/DX = 0.0 ! ! A23 A(1,7,8) 120.3879 -DE/DX = 0.0 ! ! A24 A(6,7,8) 122.9374 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.6228 -DE/DX = 0.0 ! ! A26 A(7,8,13) 121.6311 -DE/DX = 0.0 ! ! A27 A(9,8,13) 117.7439 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.1924 -DE/DX = 0.0 ! ! A29 A(8,9,18) 119.3582 -DE/DX = 0.0 ! ! A30 A(10,9,18) 119.4214 -DE/DX = 0.0 ! ! A31 A(9,10,11) 120.2755 -DE/DX = 0.0 ! ! A32 A(9,10,17) 119.5927 -DE/DX = 0.0 ! ! A33 A(11,10,17) 120.1256 -DE/DX = 0.0 ! ! A34 A(10,11,12) 119.315 -DE/DX = 0.0 ! ! A35 A(10,11,16) 120.3326 -DE/DX = 0.0 ! ! A36 A(12,11,16) 120.3507 -DE/DX = 0.0 ! ! A37 A(11,12,13) 120.4458 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.086 -DE/DX = 0.0 ! ! A39 A(13,12,15) 119.4676 -DE/DX = 0.0 ! ! A40 A(8,13,12) 121.0205 -DE/DX = 0.0 ! ! A41 A(8,13,14) 119.8228 -DE/DX = 0.0 ! ! A42 A(12,13,14) 119.1156 -DE/DX = 0.0 ! ! A43 A(3,20,21) 121.7467 -DE/DX = 0.0 ! ! A44 A(3,20,25) 120.7449 -DE/DX = 0.0 ! ! A45 A(21,20,25) 117.5015 -DE/DX = 0.0 ! ! A46 A(20,21,22) 121.1976 -DE/DX = 0.0 ! ! A47 A(20,21,30) 119.824 -DE/DX = 0.0 ! ! A48 A(22,21,30) 118.952 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.4324 -DE/DX = 0.0 ! ! A50 A(21,22,29) 119.4753 -DE/DX = 0.0 ! ! A51 A(23,22,29) 120.0921 -DE/DX = 0.0 ! ! A52 A(22,23,24) 119.2214 -DE/DX = 0.0 ! ! A53 A(22,23,28) 120.3974 -DE/DX = 0.0 ! ! A54 A(24,23,28) 120.3786 -DE/DX = 0.0 ! ! A55 A(23,24,25) 120.3548 -DE/DX = 0.0 ! ! A56 A(23,24,27) 120.1056 -DE/DX = 0.0 ! ! A57 A(25,24,27) 119.5328 -DE/DX = 0.0 ! ! A58 A(20,25,24) 121.2818 -DE/DX = 0.0 ! ! A59 A(20,25,26) 119.415 -DE/DX = 0.0 ! ! A60 A(24,25,26) 119.2757 -DE/DX = 0.0 ! ! A61 A(2,32,33) 123.4819 -DE/DX = 0.0 ! ! A62 A(2,32,34) 112.9758 -DE/DX = 0.0 ! ! A63 A(33,32,34) 123.4942 -DE/DX = 0.0 ! ! A64 A(32,34,35) 115.4181 -DE/DX = 0.0 ! ! A65 A(34,35,36) 110.5576 -DE/DX = 0.0 ! ! A66 A(34,35,37) 105.4201 -DE/DX = 0.0 ! ! A67 A(34,35,38) 110.323 -DE/DX = 0.0 ! ! A68 A(36,35,37) 110.7721 -DE/DX = 0.0 ! ! A69 A(36,35,38) 109.001 -DE/DX = 0.0 ! ! A70 A(37,35,38) 110.7393 -DE/DX = 0.0 ! ! A71 A(1,39,40) 125.7447 -DE/DX = 0.0 ! ! A72 A(1,39,41) 111.0157 -DE/DX = 0.0 ! ! A73 A(40,39,41) 123.1859 -DE/DX = 0.0 ! ! A74 A(39,41,42) 115.4004 -DE/DX = 0.0 ! ! A75 A(41,42,43) 105.5253 -DE/DX = 0.0 ! ! A76 A(41,42,44) 110.4824 -DE/DX = 0.0 ! ! A77 A(41,42,45) 110.469 -DE/DX = 0.0 ! ! A78 A(43,42,44) 110.6787 -DE/DX = 0.0 ! ! A79 A(43,42,45) 110.6597 -DE/DX = 0.0 ! ! A80 A(44,42,45) 109.0002 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -51.2547 -DE/DX = 0.0 ! ! D2 D(7,1,2,31) -171.3763 -DE/DX = 0.0 ! ! D3 D(7,1,2,32) 75.9466 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 73.9104 -DE/DX = 0.0 ! ! D5 D(39,1,2,31) -46.2112 -DE/DX = 0.0 ! ! D6 D(39,1,2,32) -158.8883 -DE/DX = 0.0 ! ! D7 D(46,1,2,3) -170.5657 -DE/DX = 0.0 ! ! D8 D(46,1,2,31) 69.3126 -DE/DX = 0.0 ! ! D9 D(46,1,2,32) -43.3644 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) 34.5972 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -145.9044 -DE/DX = 0.0 ! ! D12 D(39,1,7,6) -90.6727 -DE/DX = 0.0 ! ! D13 D(39,1,7,8) 88.8258 -DE/DX = 0.0 ! ! D14 D(46,1,7,6) 151.6099 -DE/DX = 0.0 ! ! D15 D(46,1,7,8) -28.8916 -DE/DX = 0.0 ! ! D16 D(2,1,39,40) -135.9897 -DE/DX = 0.0 ! ! D17 D(2,1,39,41) 46.6168 -DE/DX = 0.0 ! ! D18 D(7,1,39,40) -11.183 -DE/DX = 0.0 ! ! D19 D(7,1,39,41) 171.4235 -DE/DX = 0.0 ! ! D20 D(46,1,39,40) 108.6411 -DE/DX = 0.0 ! ! D21 D(46,1,39,41) -68.7524 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 36.1241 -DE/DX = 0.0 ! ! D23 D(1,2,3,20) -143.8461 -DE/DX = 0.0 ! ! D24 D(31,2,3,4) 154.677 -DE/DX = 0.0 ! ! D25 D(31,2,3,20) -25.2933 -DE/DX = 0.0 ! ! D26 D(32,2,3,4) -87.25 -DE/DX = 0.0 ! ! D27 D(32,2,3,20) 92.7798 -DE/DX = 0.0 ! ! D28 D(1,2,32,33) 38.8842 -DE/DX = 0.0 ! ! D29 D(1,2,32,34) -143.5643 -DE/DX = 0.0 ! ! D30 D(3,2,32,33) 163.9588 -DE/DX = 0.0 ! ! D31 D(3,2,32,34) -18.4898 -DE/DX = 0.0 ! ! D32 D(31,2,32,33) -75.2705 -DE/DX = 0.0 ! ! D33 D(31,2,32,34) 102.2809 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 175.4546 -DE/DX = 0.0 ! ! D35 D(2,3,4,6) -2.5774 -DE/DX = 0.0 ! ! D36 D(20,3,4,5) -4.576 -DE/DX = 0.0 ! ! D37 D(20,3,4,6) 177.3919 -DE/DX = 0.0 ! ! D38 D(2,3,20,21) -25.5509 -DE/DX = 0.0 ! ! D39 D(2,3,20,25) 153.4727 -DE/DX = 0.0 ! ! D40 D(4,3,20,21) 154.4809 -DE/DX = 0.0 ! ! D41 D(4,3,20,25) -26.4955 -DE/DX = 0.0 ! ! D42 D(3,4,6,7) -16.956 -DE/DX = 0.0 ! ! D43 D(3,4,6,19) 166.2874 -DE/DX = 0.0 ! ! D44 D(5,4,6,7) 164.9618 -DE/DX = 0.0 ! ! D45 D(5,4,6,19) -11.7948 -DE/DX = 0.0 ! ! D46 D(4,6,7,1) -1.1708 -DE/DX = 0.0 ! ! D47 D(4,6,7,8) 179.3447 -DE/DX = 0.0 ! ! D48 D(19,6,7,1) 175.5122 -DE/DX = 0.0 ! ! D49 D(19,6,7,8) -3.9723 -DE/DX = 0.0 ! ! D50 D(1,7,8,9) 150.272 -DE/DX = 0.0 ! ! D51 D(1,7,8,13) -29.1735 -DE/DX = 0.0 ! ! D52 D(6,7,8,9) -30.262 -DE/DX = 0.0 ! ! D53 D(6,7,8,13) 150.2925 -DE/DX = 0.0 ! ! D54 D(7,8,9,10) 179.5936 -DE/DX = 0.0 ! ! D55 D(7,8,9,18) -2.3421 -DE/DX = 0.0 ! ! D56 D(13,8,9,10) -0.9399 -DE/DX = 0.0 ! ! D57 D(13,8,9,18) 177.1244 -DE/DX = 0.0 ! ! D58 D(7,8,13,12) -179.6112 -DE/DX = 0.0 ! ! D59 D(7,8,13,14) -1.9637 -DE/DX = 0.0 ! ! D60 D(9,8,13,12) 0.928 -DE/DX = 0.0 ! ! D61 D(9,8,13,14) 178.5755 -DE/DX = 0.0 ! ! D62 D(8,9,10,11) 0.4436 -DE/DX = 0.0 ! ! D63 D(8,9,10,17) 179.5457 -DE/DX = 0.0 ! ! D64 D(18,9,10,11) -177.6195 -DE/DX = 0.0 ! ! D65 D(18,9,10,17) 1.4827 -DE/DX = 0.0 ! ! D66 D(9,10,11,12) 0.0933 -DE/DX = 0.0 ! ! D67 D(9,10,11,16) 179.6198 -DE/DX = 0.0 ! ! D68 D(17,10,11,12) -179.0041 -DE/DX = 0.0 ! ! D69 D(17,10,11,16) 0.5225 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) -0.1036 -DE/DX = 0.0 ! ! D71 D(10,11,12,15) -179.8183 -DE/DX = 0.0 ! ! D72 D(16,11,12,13) -179.6301 -DE/DX = 0.0 ! ! D73 D(16,11,12,15) 0.6552 -DE/DX = 0.0 ! ! D74 D(11,12,13,8) -0.4225 -DE/DX = 0.0 ! ! D75 D(11,12,13,14) -178.0864 -DE/DX = 0.0 ! ! D76 D(15,12,13,8) 179.2939 -DE/DX = 0.0 ! ! D77 D(15,12,13,14) 1.6301 -DE/DX = 0.0 ! ! D78 D(3,20,21,22) -179.8569 -DE/DX = 0.0 ! ! D79 D(3,20,21,30) -1.7447 -DE/DX = 0.0 ! ! D80 D(25,20,21,22) 1.0892 -DE/DX = 0.0 ! ! D81 D(25,20,21,30) 179.2014 -DE/DX = 0.0 ! ! D82 D(3,20,25,24) 179.7462 -DE/DX = 0.0 ! ! D83 D(3,20,25,26) -2.1764 -DE/DX = 0.0 ! ! D84 D(21,20,25,24) -1.1899 -DE/DX = 0.0 ! ! D85 D(21,20,25,26) 176.8875 -DE/DX = 0.0 ! ! D86 D(20,21,22,23) -0.3929 -DE/DX = 0.0 ! ! D87 D(20,21,22,29) 179.4317 -DE/DX = 0.0 ! ! D88 D(30,21,22,23) -178.5212 -DE/DX = 0.0 ! ! D89 D(30,21,22,29) 1.3034 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.2433 -DE/DX = 0.0 ! ! D91 D(21,22,23,28) -179.6703 -DE/DX = 0.0 ! ! D92 D(29,22,23,24) 179.9331 -DE/DX = 0.0 ! ! D93 D(29,22,23,28) 0.5061 -DE/DX = 0.0 ! ! D94 D(22,23,24,25) 0.1444 -DE/DX = 0.0 ! ! D95 D(22,23,24,27) -178.9051 -DE/DX = 0.0 ! ! D96 D(28,23,24,25) 179.5715 -DE/DX = 0.0 ! ! D97 D(28,23,24,27) 0.5219 -DE/DX = 0.0 ! ! D98 D(23,24,25,20) 0.5932 -DE/DX = 0.0 ! ! D99 D(23,24,25,26) -177.4868 -DE/DX = 0.0 ! ! D100 D(27,24,25,20) 179.6482 -DE/DX = 0.0 ! ! D101 D(27,24,25,26) 1.5681 -DE/DX = 0.0 ! ! D102 D(2,32,34,35) -178.1499 -DE/DX = 0.0 ! ! D103 D(33,32,34,35) -0.5988 -DE/DX = 0.0 ! ! D104 D(32,34,35,36) 59.9263 -DE/DX = 0.0 ! ! D105 D(32,34,35,37) 179.6857 -DE/DX = 0.0 ! ! D106 D(32,34,35,38) -60.7183 -DE/DX = 0.0 ! ! D107 D(1,39,41,42) 178.181 -DE/DX = 0.0 ! ! D108 D(40,39,41,42) 0.7088 -DE/DX = 0.0 ! ! D109 D(39,41,42,43) 179.7229 -DE/DX = 0.0 ! ! D110 D(39,41,42,44) -60.6072 -DE/DX = 0.0 ! ! D111 D(39,41,42,45) 60.0829 -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 0.897552D+00 0.228135D+01 0.760976D+01 x -0.994408D-01 -0.252753D+00 -0.843094D+00 y -0.554497D-01 -0.140939D+00 -0.470122D+00 z 0.890301D+00 0.226292D+01 0.754829D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.262303D+03 0.388693D+02 0.432479D+02 aniso 0.234471D+03 0.347450D+02 0.386590D+02 xx 0.190231D+03 0.281893D+02 0.313648D+02 yx -0.208811D+01 -0.309427D+00 -0.344283D+00 yy 0.220203D+03 0.326307D+02 0.363066D+02 zx 0.272387D+02 0.403635D+01 0.449105D+01 zy -0.870523D+02 -0.128998D+02 -0.143530D+02 zz 0.376475D+03 0.557879D+02 0.620724D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06452050 0.15147787 -0.42521801 6 0.26078702 0.58773893 2.46076880 6 2.99289441 0.44845818 3.35792583 6 4.76126599 1.39293672 1.76017685 1 6.73004473 1.48285911 2.33524685 6 4.11795121 2.38363724 -0.71194485 6 1.87950389 1.87491862 -1.85152029 6 1.18715073 2.89038502 -4.35394116 6 2.12345235 5.24587340 -5.16799507 6 1.49738201 6.21805501 -7.53105915 6 -0.09877448 4.87033700 -9.14400020 6 -1.06088539 2.54316557 -8.36029688 6 -0.43484540 1.56853194 -5.99547173 1 -1.15762564 -0.27022526 -5.45168045 1 -2.30063723 1.47179679 -9.59873596 1 -0.59791539 5.63289513 -10.98409962 1 2.23636888 8.04710461 -8.10368938 1 3.30721215 6.34897670 -3.90535929 1 5.54262456 3.48648505 -1.69622678 6 3.61531217 -0.66549643 5.83804362 6 1.85498628 -0.71366585 7.83257228 6 2.46771533 -1.76624630 10.16790526 6 4.85206356 -2.81598366 10.57555097 6 6.61620303 -2.80867636 8.61185560 6 6.00331676 -1.76103494 6.27820765 1 7.37161673 -1.84242262 4.75130525 1 8.46986405 -3.64918661 8.88896855 1 5.32516702 -3.64532734 12.39338266 1 1.07373446 -1.75949063 11.67662200 1 0.00457537 0.13083927 7.57967850 1 -0.85569283 -0.89180857 3.37997565 6 -1.11571193 3.07192087 3.09598184 8 -3.07039532 3.72533447 2.09541782 8 0.02307931 4.39237029 4.94549671 6 -1.22499057 6.69566396 5.67345388 1 -3.13460944 6.30164689 6.35535509 1 -0.06402939 7.49687152 7.17459499 1 -1.33804983 7.98879453 4.06715818 6 0.47175098 -2.63466144 -1.12096019 8 1.75440863 -3.40628150 -2.85038110 8 -0.89210719 -4.16893829 0.40275094 6 -0.70191204 -6.82325425 -0.14447541 1 -1.89418836 -7.76065495 1.25007226 1 -1.37132978 -7.21642699 -2.05885492 1 1.25616041 -7.45748875 0.02668834 1 -1.88992998 0.60270165 -0.94318913 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.897552D+00 0.228135D+01 0.760976D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.897552D+00 0.228135D+01 0.760976D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.262303D+03 0.388693D+02 0.432479D+02 aniso 0.234471D+03 0.347450D+02 0.386590D+02 xx 0.198596D+03 0.294289D+02 0.327441D+02 yx -0.884495D+01 -0.131069D+01 -0.145834D+01 yy 0.210067D+03 0.311286D+02 0.346353D+02 zx 0.480117D+02 0.711460D+01 0.791606D+01 zy -0.763352D+02 -0.113117D+02 -0.125860D+02 zz 0.378247D+03 0.560504D+02 0.623644D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C22H20O4\BESSELMAN\22-Apr-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C22H20O4 trans isomer terphenyl synthesis\\0,1\C,0.0585866925,0 .093788939,-0.2144631158\C,-0.0081868906,0.2295005735,1.3261671666\C,1 .3763275171,0.121639892,1.9527120662\C,2.3982986459,0.6694968275,1.248 6030572\H,3.3998326745,0.6946104654,1.6688242604\C,2.203103425,1.27473 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I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 1 hours 42 minutes 13.4 seconds. Elapsed time: 0 days 1 hours 42 minutes 35.1 seconds. File lengths (MBytes): RWF= 968 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 15:08:59 2024.