Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513770/Gau-27227.inp" -scrdir="/scratch/webmo-13362/513770/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27228. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------------------ 3,4-Sugar C15H20O7 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 O 5 B5 4 A4 1 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 1 D5 0 H 5 B8 4 A7 1 D6 0 H 4 B9 1 A8 2 D7 0 O 4 B10 1 A9 2 D8 0 C 11 B11 4 A10 1 D9 0 C 12 B12 11 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 O 13 B16 14 A15 1 D14 0 C 16 B17 15 A16 14 D15 0 C 18 B18 16 A17 15 D16 0 C 19 B19 18 A18 16 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 H 23 B23 22 A22 21 D21 0 H 22 B24 21 A23 20 D22 0 O 21 B25 20 A24 19 D23 0 C 26 B26 21 A25 20 D24 0 H 27 B27 26 A26 21 D25 0 H 27 B28 26 A27 21 D26 0 H 27 B29 26 A28 21 D27 0 H 20 B30 19 A29 18 D28 0 H 19 B31 18 A30 16 D29 0 H 16 B32 15 A31 14 D30 0 H 14 B33 1 A32 2 D31 0 H 13 B34 14 A33 1 D32 0 O 12 B35 11 A34 4 D33 0 C 36 B36 12 A35 11 D34 0 H 37 B37 36 A36 12 D35 0 H 37 B38 36 A37 12 D36 0 H 37 B39 36 A38 12 D37 0 H 12 B40 11 A39 4 D38 0 H 1 B41 2 A40 3 D39 0 Variables: B1 1.41088 B2 0.94387 B3 1.55126 B4 1.55097 B5 1.41002 B6 0.94363 B7 1.11598 B8 1.11731 B9 1.12089 B10 1.45641 B11 1.44982 B12 1.52836 B13 1.52291 B14 1.405 B15 1.4341 B16 1.40589 B17 1.51718 B18 1.34366 B19 1.34206 B20 1.34718 B21 1.34796 B22 1.34214 B23 1.10363 B24 1.10154 B25 1.37547 B26 1.4155 B27 1.11592 B28 1.11629 B29 1.11524 B30 1.10379 B31 1.1021 B32 1.12031 B33 1.11942 B34 1.12143 B35 1.42257 B36 1.41624 B37 1.11523 B38 1.1156 B39 1.11515 B40 1.12498 B41 1.11762 A1 108.19005 A2 110.59575 A3 108.66995 A4 110.18395 A5 107.25618 A6 111.27793 A7 111.15748 A8 109.4759 A9 114.28538 A10 105.713 A11 109.61432 A12 109.35494 A13 117.93368 A14 104.70842 A15 100.29688 A16 114.06997 A17 123.35782 A18 120.75827 A19 122.76522 A20 115.72637 A21 122.00824 A22 119.25987 A23 121.07616 A24 118.95984 A25 118.63873 A26 110.30298 A27 110.22659 A28 107.85044 A29 118.60067 A30 120.89889 A31 107.79613 A32 112.08324 A33 112.03844 A34 111.92297 A35 113.20666 A36 110.55438 A37 110.26367 A38 107.85337 A39 109.2997 A40 107.63695 D1 25.16877 D2 58.85448 D3 -59.2411 D4 78.75678 D5 60.47192 D6 -177.94374 D7 -56.22766 D8 179.08389 D9 60.94283 D10 -60.81809 D11 -92.21486 D12 -72.34522 D13 -153.58171 D14 170.91837 D15 143.13192 D16 -8.36997 D17 -179.59771 D18 -0.28035 D19 0.82825 D20 -0.83784 D21 179.94501 D22 179.18166 D23 179.25172 D24 -171.67095 D25 -65.1293 D26 58.93277 D27 176.99181 D28 179.61794 D29 0.00962 D30 -94.89342 D31 55.48827 D32 57.31278 D33 64.19379 D34 70.09718 D35 -61.15029 D36 61.70854 D37 -179.72277 D38 -175.55875 D39 146.66376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4109 estimate D2E/DX2 ! ! R2 R(1,4) 1.5513 estimate D2E/DX2 ! ! R3 R(1,14) 1.5229 estimate D2E/DX2 ! ! R4 R(1,42) 1.1176 estimate D2E/DX2 ! ! R5 R(2,3) 0.9439 estimate D2E/DX2 ! ! R6 R(4,5) 1.551 estimate D2E/DX2 ! ! R7 R(4,10) 1.1209 estimate D2E/DX2 ! ! R8 R(4,11) 1.4564 estimate D2E/DX2 ! ! R9 R(5,6) 1.41 estimate D2E/DX2 ! ! R10 R(5,8) 1.116 estimate D2E/DX2 ! ! R11 R(5,9) 1.1173 estimate D2E/DX2 ! ! R12 R(6,7) 0.9436 estimate D2E/DX2 ! ! R13 R(11,12) 1.4498 estimate D2E/DX2 ! ! R14 R(12,13) 1.5284 estimate D2E/DX2 ! ! R15 R(12,36) 1.4226 estimate D2E/DX2 ! ! R16 R(12,41) 1.125 estimate D2E/DX2 ! ! R17 R(13,14) 1.5099 estimate D2E/DX2 ! ! R18 R(13,17) 1.4059 estimate D2E/DX2 ! ! R19 R(13,35) 1.1214 estimate D2E/DX2 ! ! R20 R(14,15) 1.405 estimate D2E/DX2 ! ! R21 R(14,34) 1.1194 estimate D2E/DX2 ! ! R22 R(15,16) 1.4341 estimate D2E/DX2 ! ! R23 R(16,17) 1.4354 estimate D2E/DX2 ! ! R24 R(16,18) 1.5172 estimate D2E/DX2 ! ! R25 R(16,33) 1.1203 estimate D2E/DX2 ! ! R26 R(18,19) 1.3437 estimate D2E/DX2 ! ! R27 R(18,23) 1.3434 estimate D2E/DX2 ! ! R28 R(19,20) 1.3421 estimate D2E/DX2 ! ! R29 R(19,32) 1.1021 estimate D2E/DX2 ! ! R30 R(20,21) 1.3472 estimate D2E/DX2 ! ! R31 R(20,31) 1.1038 estimate D2E/DX2 ! ! R32 R(21,22) 1.348 estimate D2E/DX2 ! ! R33 R(21,26) 1.3755 estimate D2E/DX2 ! ! R34 R(22,23) 1.3421 estimate D2E/DX2 ! ! R35 R(22,25) 1.1015 estimate D2E/DX2 ! ! R36 R(23,24) 1.1036 estimate D2E/DX2 ! ! R37 R(26,27) 1.4155 estimate D2E/DX2 ! ! R38 R(27,28) 1.1159 estimate D2E/DX2 ! ! R39 R(27,29) 1.1163 estimate D2E/DX2 ! ! R40 R(27,30) 1.1152 estimate D2E/DX2 ! ! R41 R(36,37) 1.4162 estimate D2E/DX2 ! ! R42 R(37,38) 1.1152 estimate D2E/DX2 ! ! R43 R(37,39) 1.1156 estimate D2E/DX2 ! ! R44 R(37,40) 1.1152 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.5958 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.3549 estimate D2E/DX2 ! ! A3 A(2,1,42) 107.6369 estimate D2E/DX2 ! ! A4 A(4,1,14) 106.8359 estimate D2E/DX2 ! ! A5 A(4,1,42) 111.0674 estimate D2E/DX2 ! ! A6 A(14,1,42) 111.3649 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.1901 estimate D2E/DX2 ! ! A8 A(1,4,5) 108.6699 estimate D2E/DX2 ! ! A9 A(1,4,10) 109.4759 estimate D2E/DX2 ! ! A10 A(1,4,11) 114.2854 estimate D2E/DX2 ! ! A11 A(5,4,10) 105.7774 estimate D2E/DX2 ! ! A12 A(5,4,11) 107.6442 estimate D2E/DX2 ! ! A13 A(10,4,11) 110.6063 estimate D2E/DX2 ! ! A14 A(4,5,6) 110.184 estimate D2E/DX2 ! ! A15 A(4,5,8) 111.2779 estimate D2E/DX2 ! ! A16 A(4,5,9) 111.1575 estimate D2E/DX2 ! ! A17 A(6,5,8) 107.9564 estimate D2E/DX2 ! ! A18 A(6,5,9) 107.2086 estimate D2E/DX2 ! ! A19 A(8,5,9) 108.9154 estimate D2E/DX2 ! ! A20 A(5,6,7) 107.2562 estimate D2E/DX2 ! ! A21 A(4,11,12) 105.713 estimate D2E/DX2 ! ! A22 A(11,12,13) 109.6143 estimate D2E/DX2 ! ! A23 A(11,12,36) 111.923 estimate D2E/DX2 ! ! A24 A(11,12,41) 109.2997 estimate D2E/DX2 ! ! A25 A(13,12,36) 112.0886 estimate D2E/DX2 ! ! A26 A(13,12,41) 105.1368 estimate D2E/DX2 ! ! A27 A(36,12,41) 108.5208 estimate D2E/DX2 ! ! A28 A(12,13,14) 110.0789 estimate D2E/DX2 ! ! A29 A(12,13,17) 117.8944 estimate D2E/DX2 ! ! A30 A(12,13,35) 108.9963 estimate D2E/DX2 ! ! A31 A(14,13,17) 100.2969 estimate D2E/DX2 ! ! A32 A(14,13,35) 112.0384 estimate D2E/DX2 ! ! A33 A(17,13,35) 107.3453 estimate D2E/DX2 ! ! A34 A(1,14,13) 104.4155 estimate D2E/DX2 ! ! A35 A(1,14,15) 117.9337 estimate D2E/DX2 ! ! A36 A(1,14,34) 112.0832 estimate D2E/DX2 ! ! A37 A(13,14,15) 99.1788 estimate D2E/DX2 ! ! A38 A(13,14,34) 113.5563 estimate D2E/DX2 ! ! A39 A(15,14,34) 109.0283 estimate D2E/DX2 ! ! A40 A(14,15,16) 104.7084 estimate D2E/DX2 ! ! A41 A(15,16,17) 106.0033 estimate D2E/DX2 ! ! A42 A(15,16,18) 114.07 estimate D2E/DX2 ! ! A43 A(15,16,33) 107.7961 estimate D2E/DX2 ! ! A44 A(17,16,18) 111.2765 estimate D2E/DX2 ! ! A45 A(17,16,33) 107.8148 estimate D2E/DX2 ! ! A46 A(18,16,33) 109.6158 estimate D2E/DX2 ! ! A47 A(13,17,16) 105.3199 estimate D2E/DX2 ! ! A48 A(16,18,19) 123.3578 estimate D2E/DX2 ! ! A49 A(16,18,23) 119.3966 estimate D2E/DX2 ! ! A50 A(19,18,23) 117.242 estimate D2E/DX2 ! ! A51 A(18,19,20) 120.7583 estimate D2E/DX2 ! ! A52 A(18,19,32) 120.8989 estimate D2E/DX2 ! ! A53 A(20,19,32) 118.3417 estimate D2E/DX2 ! ! A54 A(19,20,21) 122.7652 estimate D2E/DX2 ! ! A55 A(19,20,31) 118.6007 estimate D2E/DX2 ! ! A56 A(21,20,31) 118.634 estimate D2E/DX2 ! ! A57 A(20,21,22) 115.7264 estimate D2E/DX2 ! ! A58 A(20,21,26) 118.9598 estimate D2E/DX2 ! ! A59 A(22,21,26) 125.2928 estimate D2E/DX2 ! ! A60 A(21,22,23) 122.0082 estimate D2E/DX2 ! ! A61 A(21,22,25) 121.0762 estimate D2E/DX2 ! ! A62 A(23,22,25) 116.9156 estimate D2E/DX2 ! ! A63 A(18,23,22) 121.4938 estimate D2E/DX2 ! ! A64 A(18,23,24) 119.2453 estimate D2E/DX2 ! ! A65 A(22,23,24) 119.2599 estimate D2E/DX2 ! ! A66 A(21,26,27) 118.6387 estimate D2E/DX2 ! ! A67 A(26,27,28) 110.303 estimate D2E/DX2 ! ! A68 A(26,27,29) 110.2266 estimate D2E/DX2 ! ! A69 A(26,27,30) 107.8504 estimate D2E/DX2 ! ! A70 A(28,27,29) 111.8968 estimate D2E/DX2 ! ! A71 A(28,27,30) 108.1242 estimate D2E/DX2 ! ! A72 A(29,27,30) 108.3093 estimate D2E/DX2 ! ! A73 A(12,36,37) 113.2067 estimate D2E/DX2 ! ! A74 A(36,37,38) 110.5544 estimate D2E/DX2 ! ! A75 A(36,37,39) 110.2637 estimate D2E/DX2 ! ! A76 A(36,37,40) 107.8534 estimate D2E/DX2 ! ! A77 A(38,37,39) 110.7928 estimate D2E/DX2 ! ! A78 A(38,37,40) 108.5794 estimate D2E/DX2 ! ! A79 A(39,37,40) 108.7131 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 25.1688 estimate D2E/DX2 ! ! D2 D(14,1,2,3) -92.2149 estimate D2E/DX2 ! ! D3 D(42,1,2,3) 146.6638 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 58.8545 estimate D2E/DX2 ! ! D5 D(2,1,4,10) -56.2277 estimate D2E/DX2 ! ! D6 D(2,1,4,11) 179.0839 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 177.7764 estimate D2E/DX2 ! ! D8 D(14,1,4,10) 62.6943 estimate D2E/DX2 ! ! D9 D(14,1,4,11) -61.9942 estimate D2E/DX2 ! ! D10 D(42,1,4,5) -60.5924 estimate D2E/DX2 ! ! D11 D(42,1,4,10) -175.6745 estimate D2E/DX2 ! ! D12 D(42,1,4,11) 59.637 estimate D2E/DX2 ! ! D13 D(2,1,14,13) 178.8277 estimate D2E/DX2 ! ! D14 D(2,1,14,15) -72.3452 estimate D2E/DX2 ! ! D15 D(2,1,14,34) 55.4883 estimate D2E/DX2 ! ! D16 D(4,1,14,13) 59.1028 estimate D2E/DX2 ! ! D17 D(4,1,14,15) 167.9299 estimate D2E/DX2 ! ! D18 D(4,1,14,34) -64.2366 estimate D2E/DX2 ! ! D19 D(42,1,14,13) -62.3402 estimate D2E/DX2 ! ! D20 D(42,1,14,15) 46.4869 estimate D2E/DX2 ! ! D21 D(42,1,14,34) 174.3204 estimate D2E/DX2 ! ! D22 D(1,4,5,6) -59.2411 estimate D2E/DX2 ! ! D23 D(1,4,5,8) 60.4719 estimate D2E/DX2 ! ! D24 D(1,4,5,9) -177.9437 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 58.2221 estimate D2E/DX2 ! ! D26 D(10,4,5,8) 177.9351 estimate D2E/DX2 ! ! D27 D(10,4,5,9) -60.4806 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 176.4932 estimate D2E/DX2 ! ! D29 D(11,4,5,8) -63.7937 estimate D2E/DX2 ! ! D30 D(11,4,5,9) 57.7906 estimate D2E/DX2 ! ! D31 D(1,4,11,12) 60.9428 estimate D2E/DX2 ! ! D32 D(5,4,11,12) -178.257 estimate D2E/DX2 ! ! D33 D(10,4,11,12) -63.1431 estimate D2E/DX2 ! ! D34 D(4,5,6,7) 78.7568 estimate D2E/DX2 ! ! D35 D(8,5,6,7) -42.9497 estimate D2E/DX2 ! ! D36 D(9,5,6,7) -160.1506 estimate D2E/DX2 ! ! D37 D(4,11,12,13) -60.8181 estimate D2E/DX2 ! ! D38 D(4,11,12,36) 64.1938 estimate D2E/DX2 ! ! D39 D(4,11,12,41) -175.5588 estimate D2E/DX2 ! ! D40 D(11,12,13,14) 67.0604 estimate D2E/DX2 ! ! D41 D(11,12,13,17) -178.8084 estimate D2E/DX2 ! ! D42 D(11,12,13,35) -56.194 estimate D2E/DX2 ! ! D43 D(36,12,13,14) -57.8557 estimate D2E/DX2 ! ! D44 D(36,12,13,17) 56.2755 estimate D2E/DX2 ! ! D45 D(36,12,13,35) 178.8899 estimate D2E/DX2 ! ! D46 D(41,12,13,14) -175.5602 estimate D2E/DX2 ! ! D47 D(41,12,13,17) -61.429 estimate D2E/DX2 ! ! D48 D(41,12,13,35) 61.1854 estimate D2E/DX2 ! ! D49 D(11,12,36,37) 70.0972 estimate D2E/DX2 ! ! D50 D(13,12,36,37) -166.2715 estimate D2E/DX2 ! ! D51 D(41,12,36,37) -50.6038 estimate D2E/DX2 ! ! D52 D(12,13,14,1) -64.1444 estimate D2E/DX2 ! ! D53 D(12,13,14,15) 173.7498 estimate D2E/DX2 ! ! D54 D(12,13,14,34) 58.2355 estimate D2E/DX2 ! ! D55 D(17,13,14,1) 170.9184 estimate D2E/DX2 ! ! D56 D(17,13,14,15) 48.8125 estimate D2E/DX2 ! ! D57 D(17,13,14,34) -66.7018 estimate D2E/DX2 ! ! D58 D(35,13,14,1) 57.3128 estimate D2E/DX2 ! ! D59 D(35,13,14,15) -64.7931 estimate D2E/DX2 ! ! D60 D(35,13,14,34) 179.6926 estimate D2E/DX2 ! ! D61 D(12,13,17,16) -156.2243 estimate D2E/DX2 ! ! D62 D(14,13,17,16) -36.8197 estimate D2E/DX2 ! ! D63 D(35,13,17,16) 80.3278 estimate D2E/DX2 ! ! D64 D(1,14,15,16) -153.5817 estimate D2E/DX2 ! ! D65 D(13,14,15,16) -41.7974 estimate D2E/DX2 ! ! D66 D(34,14,15,16) 77.147 estimate D2E/DX2 ! ! D67 D(14,15,16,17) 20.3417 estimate D2E/DX2 ! ! D68 D(14,15,16,18) 143.1319 estimate D2E/DX2 ! ! D69 D(14,15,16,33) -94.8934 estimate D2E/DX2 ! ! D70 D(15,16,17,13) 11.9201 estimate D2E/DX2 ! ! D71 D(18,16,17,13) -112.6224 estimate D2E/DX2 ! ! D72 D(33,16,17,13) 127.1425 estimate D2E/DX2 ! ! D73 D(15,16,18,19) -8.37 estimate D2E/DX2 ! ! D74 D(15,16,18,23) 172.3389 estimate D2E/DX2 ! ! D75 D(17,16,18,19) 111.4966 estimate D2E/DX2 ! ! D76 D(17,16,18,23) -67.7945 estimate D2E/DX2 ! ! D77 D(33,16,18,19) -129.338 estimate D2E/DX2 ! ! D78 D(33,16,18,23) 51.3709 estimate D2E/DX2 ! ! D79 D(16,18,19,20) -179.5977 estimate D2E/DX2 ! ! D80 D(16,18,19,32) 0.0096 estimate D2E/DX2 ! ! D81 D(23,18,19,20) -0.2923 estimate D2E/DX2 ! ! D82 D(23,18,19,32) 179.315 estimate D2E/DX2 ! ! D83 D(16,18,23,22) 179.6124 estimate D2E/DX2 ! ! D84 D(16,18,23,24) -0.0239 estimate D2E/DX2 ! ! D85 D(19,18,23,22) 0.2784 estimate D2E/DX2 ! ! D86 D(19,18,23,24) -179.358 estimate D2E/DX2 ! ! D87 D(18,19,20,21) -0.2803 estimate D2E/DX2 ! ! D88 D(18,19,20,31) 179.6179 estimate D2E/DX2 ! ! D89 D(32,19,20,21) -179.8975 estimate D2E/DX2 ! ! D90 D(32,19,20,31) 0.0008 estimate D2E/DX2 ! ! D91 D(19,20,21,22) 0.8283 estimate D2E/DX2 ! ! D92 D(19,20,21,26) 179.2517 estimate D2E/DX2 ! ! D93 D(31,20,21,22) -179.07 estimate D2E/DX2 ! ! D94 D(31,20,21,26) -0.6465 estimate D2E/DX2 ! ! D95 D(20,21,22,23) -0.8378 estimate D2E/DX2 ! ! D96 D(20,21,22,25) 179.1817 estimate D2E/DX2 ! ! D97 D(26,21,22,23) -179.1478 estimate D2E/DX2 ! ! D98 D(26,21,22,25) 0.8717 estimate D2E/DX2 ! ! D99 D(20,21,26,27) -171.6709 estimate D2E/DX2 ! ! D100 D(22,21,26,27) 6.5889 estimate D2E/DX2 ! ! D101 D(21,22,23,18) 0.3088 estimate D2E/DX2 ! ! D102 D(21,22,23,24) 179.945 estimate D2E/DX2 ! ! D103 D(25,22,23,18) -179.71 estimate D2E/DX2 ! ! D104 D(25,22,23,24) -0.0737 estimate D2E/DX2 ! ! D105 D(21,26,27,28) -65.1293 estimate D2E/DX2 ! ! D106 D(21,26,27,29) 58.9328 estimate D2E/DX2 ! ! D107 D(21,26,27,30) 176.9918 estimate D2E/DX2 ! ! D108 D(12,36,37,38) -61.1503 estimate D2E/DX2 ! ! D109 D(12,36,37,39) 61.7085 estimate D2E/DX2 ! ! D110 D(12,36,37,40) -179.7228 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= 243 maximum allowed number of steps= 252. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.410877 3 1 0 0.896703 0.000000 1.705526 4 6 0 1.314243 -0.617561 -0.545689 5 6 0 1.442011 -2.067078 -0.008941 6 8 0 1.455692 -2.064335 1.401008 7 1 0 0.562936 -1.963122 1.689409 8 1 0 0.585726 -2.699755 -0.343468 9 1 0 2.395882 -2.539995 -0.347850 10 1 0 2.191469 -0.059194 -0.127255 11 8 0 1.390095 -0.676655 -1.998923 12 6 0 1.309012 0.697981 -2.452551 13 6 0 -0.020612 1.307116 -2.008759 14 6 0 -0.055530 1.435771 -0.504723 15 8 0 -1.266305 2.135241 -0.367666 16 6 0 -1.243237 3.112223 -1.417249 17 8 0 -0.292411 2.635311 -2.380968 18 6 0 -2.595543 3.365404 -2.056782 19 6 0 -3.686198 2.625079 -1.796397 20 6 0 -4.855795 2.890639 -2.398601 21 6 0 -5.010042 3.898080 -3.279598 22 6 0 -3.903806 4.623485 -3.538490 23 6 0 -2.729212 4.367085 -2.941885 24 1 0 -1.851785 4.989460 -3.188383 25 1 0 -3.926987 5.459578 -4.255286 26 8 0 -6.240932 4.090427 -3.862547 27 6 0 -6.353784 5.030388 -4.914868 28 1 0 -6.147020 6.060202 -4.538026 29 1 0 -5.675520 4.751002 -5.756296 30 1 0 -7.404514 5.001800 -5.287562 31 1 0 -5.727466 2.255718 -2.163188 32 1 0 -3.641794 1.781390 -1.088700 33 1 0 -0.845794 4.067353 -0.987293 34 1 0 0.775702 2.060204 -0.089709 35 1 0 -0.860212 0.672773 -2.396432 36 8 0 2.422512 1.468017 -2.015655 37 6 0 3.633248 1.113298 -2.659098 38 1 0 3.891745 0.049193 -2.447898 39 1 0 3.553475 1.290953 -3.757574 40 1 0 4.441390 1.763329 -2.249307 41 1 0 1.280255 0.717373 -3.576997 42 1 0 -0.889837 -0.585319 -0.338621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410877 0.000000 3 H 1.926888 0.943872 0.000000 4 C 1.551255 2.436548 2.371432 0.000000 5 C 2.520374 2.892765 2.740359 1.550974 0.000000 6 O 2.888484 2.525988 2.160250 2.429566 1.410018 7 H 2.650443 2.061147 1.991359 2.714896 1.915196 8 H 2.783832 3.272534 3.403492 2.215211 1.115979 9 H 3.508963 3.909597 3.593809 2.214686 1.117309 10 H 2.195959 2.678039 2.244774 1.120886 2.146459 11 O 2.527038 3.743924 3.797926 1.456412 2.428168 12 C 2.866304 4.138450 4.236364 2.316636 3.692488 13 C 2.396683 3.660996 4.043010 2.761665 4.186134 14 C 1.522914 2.394587 2.802389 2.468629 3.841663 15 O 2.509574 3.053850 3.679128 3.777412 5.012299 16 C 3.638703 4.385187 4.900714 4.605606 6.001586 17 O 3.563619 4.626928 5.005826 4.065805 5.545015 18 C 4.721561 5.485203 6.138134 5.782201 7.071588 19 C 4.868895 5.546685 6.336994 6.089615 7.177037 20 C 6.139041 6.815179 7.634847 7.335539 8.363719 21 C 7.145020 7.892788 8.656566 8.237831 9.375996 22 C 7.009795 7.817452 8.480637 7.978312 9.262780 23 C 5.930827 6.742890 7.336015 6.851130 8.209732 24 H 6.203999 7.033990 7.509943 6.960334 8.411460 25 H 7.958372 8.793954 9.413090 8.840997 10.173895 26 O 8.402386 9.137277 9.933825 9.499862 10.573209 27 C 9.477938 10.280585 11.031953 10.477963 11.628266 28 H 9.752209 10.483384 11.194732 10.779690 12.006609 29 H 9.376486 10.303006 11.020206 10.238589 11.409538 30 H 10.382830 11.167539 11.951213 11.405232 12.493754 31 H 6.524685 7.118010 7.995926 7.775455 8.644579 32 H 4.197771 4.762762 5.619520 5.532823 6.466966 33 H 4.270067 4.796869 5.179858 5.177760 6.619854 34 H 2.203225 2.664191 2.735315 2.769182 4.181501 35 H 2.633529 3.960833 4.512808 3.133444 4.301991 36 O 3.476565 4.445758 4.281396 2.781852 4.181529 37 C 4.637966 5.568180 5.270489 3.583317 4.683978 38 H 4.597858 5.480716 5.120900 3.272075 4.053185 39 H 5.330395 6.403642 6.210512 4.355777 5.457738 40 H 5.281539 6.019321 5.595966 4.283690 5.356074 41 H 3.866340 5.199285 5.344790 3.312406 4.528836 42 H 1.117619 2.048207 2.777204 2.214020 2.782411 6 7 8 9 10 6 O 0.000000 7 H 0.943627 0.000000 8 H 2.050315 2.162345 0.000000 9 H 2.041743 2.800517 1.817197 0.000000 10 H 2.626318 3.094727 3.098019 2.498964 0.000000 11 O 3.672804 3.992867 2.735045 2.685086 2.127581 12 C 4.743609 4.979351 4.063986 4.011925 2.599816 13 C 5.017237 4.971060 4.381307 4.837181 3.209386 14 C 4.262199 4.092578 4.188053 4.673408 2.725143 15 O 5.307911 4.937030 5.177624 5.938841 4.102383 16 C 6.482556 6.218739 6.186856 6.806935 4.849656 17 O 6.280596 6.200418 5.778015 6.176106 4.302236 18 C 7.605977 7.239001 7.059892 7.918870 6.194064 19 C 7.658528 7.159440 6.979556 8.109746 6.673704 20 C 8.878270 8.344668 8.067604 9.288928 7.970223 21 C 9.963141 9.492250 9.135913 10.241663 8.801082 22 C 9.891906 9.521876 9.164819 10.058911 8.409303 23 C 8.816876 8.506388 8.226834 8.983504 7.192161 24 H 9.042009 8.829617 8.553305 9.099670 7.155928 25 H 10.843254 10.516430 10.111460 10.919702 9.215909 26 O 11.172472 10.665941 10.251525 11.441597 10.113216 27 C 12.296882 11.847645 11.349433 12.438851 11.038407 28 H 12.612749 12.172846 11.817827 12.825838 11.244211 29 H 12.187289 11.808316 11.136234 12.147323 10.803407 30 H 13.159426 12.675510 12.149155 13.316426 12.013547 31 H 9.108464 8.497663 8.229489 9.606409 8.497845 32 H 6.853657 6.278457 6.205478 7.461686 6.191856 33 H 6.971257 6.746546 6.946762 7.387449 5.195480 34 H 4.438068 4.404280 4.770502 4.883999 2.549049 35 H 5.222617 5.066300 4.204681 5.012057 3.872686 36 O 5.008577 5.381286 4.851836 4.341249 2.439633 37 C 5.596746 6.148227 5.402676 4.496610 3.140652 38 H 5.021497 5.678705 4.786972 3.653998 2.878900 39 H 6.501509 7.014411 6.032363 5.257604 4.105749 40 H 6.073730 6.666508 6.198183 5.130131 3.589824 41 H 5.705191 5.952700 4.755506 4.720430 3.651586 42 H 3.273424 2.849877 2.578400 3.823191 3.133038 11 12 13 14 15 11 O 0.000000 12 C 1.449820 0.000000 13 C 2.434243 1.528364 0.000000 14 C 2.963918 2.490048 1.509932 0.000000 15 O 4.198121 3.611747 2.220524 1.404998 0.000000 16 C 4.650632 3.662565 2.259005 2.248075 1.434102 17 O 3.734422 2.514543 1.405886 2.239488 2.291708 18 C 5.676874 4.745242 3.296836 3.547399 2.476547 19 C 6.058979 5.394105 3.901108 4.032943 2.852560 20 C 7.203921 6.543356 5.102795 5.361526 4.192822 21 C 7.970576 7.131275 5.763900 6.189515 5.059893 22 C 7.647688 6.615309 5.330814 5.845895 4.816834 23 C 6.580059 5.478049 4.191735 4.656279 3.707806 24 H 6.635470 5.380416 4.278360 4.801798 4.055341 25 H 8.427093 7.303310 6.127772 6.726509 5.765764 26 O 9.188620 8.396334 7.062275 7.522060 6.386224 27 C 10.051903 9.140635 7.900462 8.487559 7.412244 28 H 10.423070 9.417803 8.156095 8.646337 7.524532 29 H 9.669552 8.724987 7.608047 8.375803 7.437790 30 H 10.972928 10.123521 8.883876 9.465711 8.372583 31 H 7.699706 7.212648 5.787216 5.966044 4.810443 32 H 5.673658 5.248270 3.766218 3.649900 2.507597 33 H 5.341180 4.259441 3.056669 2.789734 2.072154 34 H 3.393078 2.779045 2.209980 1.119419 2.062204 35 H 2.653837 2.170096 1.121432 2.192770 2.533696 36 O 2.380291 1.422574 2.448427 2.902524 4.094927 37 C 2.944741 2.370069 3.716343 4.283971 5.504603 38 H 2.643234 2.662979 4.133007 4.612971 5.940071 39 H 3.412411 2.663140 3.979034 4.860754 5.952695 40 H 3.914922 3.314825 4.491710 4.834579 6.021351 41 H 2.108482 1.124981 2.121184 3.426264 4.335334 42 H 2.821885 3.309153 2.669499 2.192821 2.746638 16 17 18 19 20 16 C 0.000000 17 O 1.435363 0.000000 18 C 1.517180 2.437734 0.000000 19 C 2.519747 3.443780 1.343656 0.000000 20 C 3.750031 4.570556 2.334734 1.342061 0.000000 21 C 4.274897 4.965699 2.758411 2.360716 1.347177 22 C 3.723198 4.281923 2.343028 2.660050 2.282189 23 C 2.471298 3.041655 1.343368 2.294024 2.645261 24 H 2.651653 2.936934 2.114534 3.300453 3.748717 25 H 4.557088 4.969879 3.315377 3.760119 3.302940 26 O 5.649188 6.300583 4.132228 3.597622 2.345471 27 C 6.483085 6.992660 5.006516 4.756720 3.626858 28 H 6.517432 7.117529 5.102107 5.037086 4.036152 29 H 6.415455 6.696779 5.009246 4.915053 3.925178 30 H 7.517391 8.039314 6.020128 5.626980 4.393070 31 H 4.625834 5.452645 3.324405 2.106593 1.103790 32 H 2.762632 3.690190 2.130944 1.102097 2.102397 33 H 1.120311 2.073476 2.167524 3.286746 4.410958 34 H 2.635379 2.592582 4.115607 4.810450 6.142831 35 H 2.656392 2.043084 3.221335 3.486795 4.569860 36 O 4.061923 2.977723 5.364946 6.221190 7.425918 37 C 5.414609 4.219559 6.650760 7.523565 8.677019 38 H 6.067324 4.919314 7.296241 8.030247 9.197592 39 H 5.639378 4.300370 6.708685 7.618331 8.667273 40 H 5.901425 4.815242 7.219566 8.185684 9.366471 41 H 4.094854 2.753589 4.934059 5.610307 6.615347 42 H 3.867835 3.860124 4.633544 4.500157 5.661681 21 22 23 24 25 21 C 0.000000 22 C 1.347961 0.000000 23 C 2.352914 1.342144 0.000000 24 H 3.342756 2.113599 1.103626 0.000000 25 H 2.136177 1.101537 2.086440 2.380285 0.000000 26 O 1.375470 2.418951 3.640925 4.530714 2.717197 27 C 2.400390 2.839433 4.179732 4.821869 2.551195 28 H 2.747932 2.845213 4.134697 4.627858 2.317161 29 H 2.702660 2.841461 4.092559 4.612157 2.410909 30 H 3.314154 3.931582 5.269110 5.936288 3.656276 31 H 2.111497 3.289911 3.748835 4.852347 4.228867 32 H 3.339538 3.761333 3.309519 4.231372 4.861858 33 H 4.756498 4.021110 2.730848 2.589806 4.702320 34 H 6.857698 6.353133 5.073562 5.008594 7.143043 35 H 5.329510 5.116237 4.175957 4.499354 5.981133 36 O 7.921213 7.231756 5.983540 5.660871 7.827173 37 C 9.102005 8.360737 7.151782 6.737237 8.865389 38 H 9.733831 9.104073 7.919929 7.612009 9.678403 39 H 8.964340 8.170973 7.042733 6.574174 8.578022 40 H 9.744138 8.915423 7.660074 7.133991 9.365679 41 H 7.055012 6.491046 5.458900 5.311443 7.075589 42 H 6.762123 6.815777 5.889532 6.334402 7.816990 26 27 28 29 30 26 O 0.000000 27 C 1.415500 0.000000 28 H 2.084491 1.115920 0.000000 29 H 2.083827 1.116289 1.849459 0.000000 30 H 2.053093 1.115236 1.806464 1.808876 0.000000 31 H 2.552964 3.957627 4.504439 4.374879 4.484994 32 H 4.447629 5.705300 6.040053 5.894158 6.493039 33 H 6.113520 6.833099 6.684470 6.821805 7.898248 34 H 8.221269 9.106796 9.149404 8.998271 10.128505 35 H 6.540795 7.450548 7.846091 7.148974 8.362237 36 O 9.238144 9.905519 10.044271 9.505184 10.943649 37 C 10.383209 10.962340 11.120066 10.463207 11.994227 38 H 11.000179 11.656291 11.886028 11.161768 12.656914 39 H 10.187172 10.652534 10.837640 10.056897 11.669995 40 H 11.051241 11.589421 11.654002 11.116521 12.650855 41 H 8.247866 8.869643 9.199664 8.330806 9.834001 42 H 7.931890 9.073750 9.457057 8.985004 9.907015 31 32 33 34 35 31 H 0.000000 32 H 2.393646 0.000000 33 H 5.338114 3.612966 0.000000 34 H 6.828524 4.537619 2.731951 0.000000 35 H 5.123503 3.267475 3.675466 3.149944 0.000000 36 O 8.189284 6.142740 4.300686 2.602294 3.399071 37 C 9.443199 7.472532 5.619892 3.957772 4.522636 38 H 9.873147 7.848702 6.381477 4.394876 4.792973 39 H 9.466187 7.689948 5.893761 4.664869 4.659987 40 H 10.181134 8.166100 5.903856 4.264887 5.414604 41 H 7.312559 5.616967 4.738039 3.770802 2.444856 42 H 5.899423 3.706373 4.697880 3.136044 2.412107 36 37 38 39 40 36 O 0.000000 37 C 1.416237 0.000000 38 H 2.087712 1.115234 0.000000 39 H 2.084397 1.115605 1.836204 0.000000 40 H 2.053696 1.115151 1.811024 1.812844 0.000000 41 H 2.075092 2.556535 2.922534 2.351410 3.584628 42 H 4.242675 5.359871 5.264520 5.912077 6.130974 41 42 41 H 0.000000 42 H 4.110156 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329886 -1.241343 -0.086155 2 8 0 -2.827546 -2.196745 -0.997261 3 1 0 -3.615904 -1.851574 -1.384875 4 6 0 -3.474809 -0.329944 0.428526 5 6 0 -4.546276 -1.217746 1.113573 6 8 0 -5.052567 -2.163070 0.198049 7 1 0 -4.418096 -2.858636 0.134276 8 1 0 -4.117169 -1.774094 1.980610 9 1 0 -5.410781 -0.605212 1.468275 10 1 0 -3.989720 0.151448 -0.442975 11 8 0 -3.052091 0.675678 1.393499 12 6 0 -2.086108 1.504456 0.699250 13 6 0 -0.898065 0.649216 0.259916 14 6 0 -1.332293 -0.337055 -0.797728 15 8 0 -0.077869 -0.874875 -1.131182 16 6 0 0.803580 0.255597 -1.172764 17 8 0 0.159628 1.287724 -0.410986 18 6 0 2.198383 -0.027644 -0.647277 19 6 0 2.538264 -1.173920 -0.034134 20 6 0 3.787143 -1.366313 0.417987 21 6 0 4.760955 -0.445063 0.284290 22 6 0 4.400578 0.703471 -0.322337 23 6 0 3.154817 0.906493 -0.778641 24 1 0 2.908942 1.864859 -1.267589 25 1 0 5.123682 1.521988 -0.465638 26 8 0 6.010195 -0.718130 0.790994 27 6 0 6.976316 0.316258 0.808159 28 1 0 7.243009 0.614323 -0.233623 29 1 0 6.604185 1.182034 1.406532 30 1 0 7.894291 -0.081499 1.300971 31 1 0 4.025744 -2.318885 0.922001 32 1 0 1.798059 -1.976538 0.115925 33 1 0 0.865575 0.602508 -2.236204 34 1 0 -1.775131 0.146149 -1.705202 35 1 0 -0.463848 0.138300 1.158821 36 8 0 -2.673297 2.204769 -0.390928 37 6 0 -3.562459 3.228641 0.017488 38 1 0 -4.410255 2.800751 0.602209 39 1 0 -3.017940 3.997812 0.614522 40 1 0 -3.971975 3.711985 -0.900247 41 1 0 -1.657036 2.256481 1.417537 42 1 0 -1.848091 -1.795634 0.756287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6300187 0.1219874 0.1104070 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1921.8882317896 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 2.87D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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) = -1110.07705550 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0083 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17902 -19.17455 -19.16765 -19.15964 -19.15450 Alpha occ. eigenvalues -- -19.15316 -19.14618 -10.29966 -10.28983 -10.25325 Alpha occ. eigenvalues -- -10.25305 -10.24631 -10.24402 -10.24381 -10.24126 Alpha occ. eigenvalues -- -10.23751 -10.23591 -10.18021 -10.17739 -10.17712 Alpha occ. eigenvalues -- -10.17633 -10.17238 -1.10025 -1.07540 -1.05941 Alpha occ. eigenvalues -- -1.05355 -1.02429 -1.01658 -0.99898 -0.87986 Alpha occ. eigenvalues -- -0.81226 -0.77858 -0.76710 -0.75509 -0.71169 Alpha occ. eigenvalues -- -0.70358 -0.67820 -0.65471 -0.62907 -0.62307 Alpha occ. eigenvalues -- -0.61076 -0.59170 -0.58017 -0.53962 -0.53500 Alpha occ. eigenvalues -- -0.53200 -0.51577 -0.51127 -0.50402 -0.49444 Alpha occ. eigenvalues -- -0.48607 -0.47964 -0.46857 -0.46292 -0.45841 Alpha occ. eigenvalues -- -0.44037 -0.43882 -0.43247 -0.42755 -0.42221 Alpha occ. eigenvalues -- -0.41441 -0.41067 -0.40789 -0.40546 -0.38746 Alpha occ. eigenvalues -- -0.37868 -0.37148 -0.36007 -0.35335 -0.34911 Alpha occ. eigenvalues -- -0.34023 -0.33812 -0.32402 -0.31746 -0.31418 Alpha occ. eigenvalues -- -0.29603 -0.29069 -0.28247 -0.27264 -0.26086 Alpha occ. eigenvalues -- -0.25589 -0.24836 -0.22495 Alpha virt. eigenvalues -- 0.00922 0.01738 0.06195 0.07500 0.08432 Alpha virt. eigenvalues -- 0.08784 0.09330 0.10408 0.10492 0.11752 Alpha virt. eigenvalues -- 0.12386 0.12815 0.13632 0.13869 0.14532 Alpha virt. eigenvalues -- 0.14735 0.15020 0.15132 0.15685 0.16222 Alpha virt. eigenvalues -- 0.16257 0.17120 0.17387 0.18220 0.18665 Alpha virt. eigenvalues -- 0.18965 0.19640 0.21167 0.21710 0.22377 Alpha virt. eigenvalues -- 0.23098 0.23722 0.24472 0.25754 0.26577 Alpha virt. eigenvalues -- 0.27821 0.28436 0.29509 0.29954 0.32142 Alpha virt. eigenvalues -- 0.33741 0.35246 0.36006 0.38350 0.40569 Alpha virt. eigenvalues -- 0.47851 0.50160 0.50873 0.51543 0.52455 Alpha virt. eigenvalues -- 0.52842 0.53396 0.53643 0.54603 0.55133 Alpha virt. eigenvalues -- 0.55620 0.55780 0.56347 0.56756 0.57648 Alpha virt. eigenvalues -- 0.58420 0.59017 0.59368 0.60851 0.61186 Alpha virt. eigenvalues -- 0.62231 0.62623 0.63319 0.63622 0.64525 Alpha virt. eigenvalues -- 0.65411 0.66902 0.67084 0.68286 0.69908 Alpha virt. eigenvalues -- 0.71290 0.71971 0.73397 0.74334 0.74613 Alpha virt. eigenvalues -- 0.76121 0.76783 0.78529 0.79711 0.80071 Alpha virt. eigenvalues -- 0.81130 0.81777 0.82652 0.82853 0.83378 Alpha virt. eigenvalues -- 0.84037 0.84333 0.84813 0.84910 0.85306 Alpha virt. eigenvalues -- 0.86063 0.86173 0.86843 0.87469 0.88449 Alpha virt. eigenvalues -- 0.89215 0.89538 0.90367 0.91001 0.92108 Alpha virt. eigenvalues -- 0.93167 0.93408 0.93604 0.94831 0.97608 Alpha virt. eigenvalues -- 0.98409 0.99458 1.00734 1.01541 1.02434 Alpha virt. eigenvalues -- 1.03943 1.05482 1.06233 1.06427 1.08866 Alpha virt. eigenvalues -- 1.10449 1.12084 1.12527 1.14429 1.15120 Alpha virt. eigenvalues -- 1.16682 1.17849 1.19003 1.20345 1.20851 Alpha virt. eigenvalues -- 1.22362 1.23187 1.24712 1.24865 1.26942 Alpha virt. eigenvalues -- 1.27671 1.28961 1.30970 1.32545 1.33387 Alpha virt. eigenvalues -- 1.36627 1.36981 1.39894 1.40593 1.41852 Alpha virt. eigenvalues -- 1.42617 1.45533 1.46558 1.46651 1.47656 Alpha virt. eigenvalues -- 1.47973 1.50326 1.51065 1.52719 1.54030 Alpha virt. eigenvalues -- 1.54347 1.55503 1.59468 1.60589 1.61904 Alpha virt. eigenvalues -- 1.63347 1.63446 1.65865 1.67387 1.69263 Alpha virt. eigenvalues -- 1.70724 1.71265 1.71884 1.74883 1.76587 Alpha virt. eigenvalues -- 1.80053 1.80469 1.81865 1.82227 1.83965 Alpha virt. eigenvalues -- 1.84852 1.85747 1.86023 1.87716 1.88081 Alpha virt. eigenvalues -- 1.89141 1.90576 1.90845 1.92573 1.93490 Alpha virt. eigenvalues -- 1.95773 1.97399 1.99048 1.99392 2.00182 Alpha virt. eigenvalues -- 2.01848 2.02492 2.03405 2.03863 2.04791 Alpha virt. eigenvalues -- 2.05275 2.06110 2.07791 2.08862 2.09789 Alpha virt. eigenvalues -- 2.10618 2.10992 2.11716 2.13310 2.14264 Alpha virt. eigenvalues -- 2.15671 2.16308 2.17538 2.19012 2.19221 Alpha virt. eigenvalues -- 2.20469 2.22338 2.23911 2.24304 2.27184 Alpha virt. eigenvalues -- 2.27386 2.28300 2.30860 2.31802 2.33579 Alpha virt. eigenvalues -- 2.35740 2.36987 2.37815 2.38074 2.40179 Alpha virt. eigenvalues -- 2.42189 2.43373 2.44560 2.47593 2.49768 Alpha virt. eigenvalues -- 2.50644 2.52564 2.54462 2.55617 2.56780 Alpha virt. eigenvalues -- 2.58114 2.59845 2.61360 2.64172 2.65761 Alpha virt. eigenvalues -- 2.68709 2.68955 2.71635 2.73169 2.75789 Alpha virt. eigenvalues -- 2.77551 2.78587 2.81187 2.82352 2.84300 Alpha virt. eigenvalues -- 2.85980 2.89104 2.90417 2.92197 2.93237 Alpha virt. eigenvalues -- 2.96969 2.98939 3.01731 3.02032 3.03755 Alpha virt. eigenvalues -- 3.06947 3.08452 3.13167 3.25762 3.57328 Alpha virt. eigenvalues -- 3.76048 3.90813 3.96032 4.01518 4.07673 Alpha virt. eigenvalues -- 4.12302 4.13262 4.16952 4.20721 4.23771 Alpha virt. eigenvalues -- 4.25572 4.29769 4.34182 4.35658 4.38019 Alpha virt. eigenvalues -- 4.41391 4.50721 4.56730 4.60525 4.73872 Alpha virt. eigenvalues -- 4.78243 4.84602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952721 0.228557 -0.038254 0.291124 -0.030379 0.000220 2 O 0.228557 8.277376 0.233837 -0.023018 -0.002035 -0.028280 3 H -0.038254 0.233837 0.373184 -0.005113 -0.005679 0.029641 4 C 0.291124 -0.023018 -0.005113 5.082603 0.325549 -0.051654 5 C -0.030379 -0.002035 -0.005679 0.325549 4.879145 0.250840 6 O 0.000220 -0.028280 0.029641 -0.051654 0.250840 8.261430 7 H 0.003076 0.034950 -0.010874 -0.002952 -0.022022 0.230314 8 H -0.011412 -0.000184 0.001359 -0.043968 0.361483 -0.034250 9 H 0.004838 -0.000150 -0.000070 -0.042253 0.373954 -0.035784 10 H -0.061314 -0.000506 0.010652 0.353784 -0.046598 0.004026 11 O -0.031242 0.001143 0.000173 0.164083 -0.026890 0.001157 12 C -0.018416 0.000099 0.000063 -0.022187 0.003552 -0.000058 13 C -0.028585 0.004212 -0.000048 -0.013875 0.000279 0.000012 14 C 0.338797 -0.047790 -0.002455 -0.043213 0.003823 0.000099 15 O -0.023576 0.001056 -0.000097 0.002189 -0.000032 -0.000000 16 C 0.004762 -0.000112 -0.000002 -0.000101 0.000002 0.000000 17 O 0.003422 -0.000028 0.000001 0.000219 -0.000001 -0.000000 18 C 0.000139 -0.000001 -0.000000 -0.000003 0.000000 0.000000 19 C -0.000077 0.000000 -0.000000 0.000002 -0.000000 -0.000000 20 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 21 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 22 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 26 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 27 C 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 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000028 -0.000001 0.000000 0.000002 -0.000000 0.000000 33 H -0.000430 0.000003 0.000000 0.000015 -0.000000 -0.000000 34 H -0.040752 -0.000402 0.001840 -0.003276 -0.000036 -0.000021 35 H -0.001647 0.000014 0.000007 -0.000395 -0.000036 0.000001 36 O -0.001705 0.000009 -0.000044 -0.006234 0.000239 0.000001 37 C 0.000052 -0.000000 0.000001 -0.000165 -0.000087 0.000000 38 H 0.000113 -0.000000 -0.000000 0.000395 -0.000152 -0.000001 39 H -0.000012 0.000000 -0.000000 0.000139 0.000004 0.000000 40 H 0.000004 -0.000000 0.000000 -0.000035 -0.000001 0.000000 41 H -0.000271 0.000005 -0.000001 0.005746 -0.000080 0.000001 42 H 0.360365 -0.041401 0.007664 -0.040871 -0.006225 0.000311 7 8 9 10 11 12 1 C 0.003076 -0.011412 0.004838 -0.061314 -0.031242 -0.018416 2 O 0.034950 -0.000184 -0.000150 -0.000506 0.001143 0.000099 3 H -0.010874 0.001359 -0.000070 0.010652 0.000173 0.000063 4 C -0.002952 -0.043968 -0.042253 0.353784 0.164083 -0.022187 5 C -0.022022 0.361483 0.373954 -0.046598 -0.026890 0.003552 6 O 0.230314 -0.034250 -0.035784 0.004026 0.001157 -0.000058 7 H 0.364895 -0.010453 0.005171 -0.000729 -0.000107 -0.000011 8 H -0.010453 0.624344 -0.034883 0.005953 0.003435 -0.000198 9 H 0.005171 -0.034883 0.574955 -0.005364 0.003315 -0.000166 10 H -0.000729 0.005953 -0.005364 0.617214 -0.033274 -0.010641 11 O -0.000107 0.003435 0.003315 -0.033274 8.330255 0.200725 12 C -0.000011 -0.000198 -0.000166 -0.010641 0.200725 4.800527 13 C -0.000013 -0.000009 0.000009 -0.000684 -0.029359 0.288033 14 C 0.000485 0.000008 -0.000134 -0.005796 -0.007681 -0.005107 15 O -0.000000 -0.000001 0.000000 0.000001 0.000010 0.004565 16 C 0.000000 0.000000 -0.000000 -0.000017 -0.000031 0.004546 17 O 0.000000 0.000000 -0.000000 0.000023 0.000928 -0.023959 18 C 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000477 19 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000016 20 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000007 24 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 27 C -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 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 31 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000012 33 H -0.000000 -0.000000 0.000000 0.000001 0.000001 0.000437 34 H -0.000014 -0.000006 0.000007 0.003857 0.000327 -0.003382 35 H 0.000000 0.000003 0.000004 0.000177 0.004878 -0.052850 36 O -0.000000 -0.000005 -0.000006 0.014449 -0.051381 0.202010 37 C -0.000000 0.000001 -0.000005 0.000370 -0.002394 -0.032266 38 H 0.000000 0.000000 0.000229 -0.001461 0.011156 -0.008137 39 H -0.000000 -0.000000 -0.000000 0.000126 -0.000930 -0.008527 40 H 0.000000 -0.000000 0.000000 -0.000076 -0.000006 0.005021 41 H -0.000000 0.000001 0.000006 0.000346 -0.042738 0.365781 42 H -0.001884 0.004803 0.000012 0.005310 0.002022 0.000270 13 14 15 16 17 18 1 C -0.028585 0.338797 -0.023576 0.004762 0.003422 0.000139 2 O 0.004212 -0.047790 0.001056 -0.000112 -0.000028 -0.000001 3 H -0.000048 -0.002455 -0.000097 -0.000002 0.000001 -0.000000 4 C -0.013875 -0.043213 0.002189 -0.000101 0.000219 -0.000003 5 C 0.000279 0.003823 -0.000032 0.000002 -0.000001 0.000000 6 O 0.000012 0.000099 -0.000000 0.000000 -0.000000 0.000000 7 H -0.000013 0.000485 -0.000000 0.000000 0.000000 0.000000 8 H -0.000009 0.000008 -0.000001 0.000000 0.000000 -0.000000 9 H 0.000009 -0.000134 0.000000 -0.000000 -0.000000 -0.000000 10 H -0.000684 -0.005796 0.000001 -0.000017 0.000023 -0.000000 11 O -0.029359 -0.007681 0.000010 -0.000031 0.000928 0.000001 12 C 0.288033 -0.005107 0.004565 0.004546 -0.023959 -0.000477 13 C 5.055024 0.268922 -0.042469 -0.050329 0.192249 -0.009383 14 C 0.268922 4.997355 0.199489 -0.052907 -0.038119 0.006191 15 O -0.042469 0.199489 8.327383 0.201809 -0.045845 -0.023481 16 C -0.050329 -0.052907 0.201809 4.817898 0.204134 0.323349 17 O 0.192249 -0.038119 -0.045845 0.204134 8.368239 -0.043691 18 C -0.009383 0.006191 -0.023481 0.323349 -0.043691 4.755553 19 C 0.001540 -0.000602 -0.001000 -0.050244 -0.000299 0.539271 20 C 0.000033 -0.000023 0.000583 0.007088 -0.000047 -0.019866 21 C -0.000003 0.000000 0.000001 0.000618 -0.000000 -0.041609 22 C -0.000010 0.000008 -0.000090 0.006860 0.000204 -0.003582 23 C -0.000397 0.000052 0.003041 -0.063286 0.001337 0.526622 24 H 0.000016 -0.000006 0.000094 -0.009620 0.002213 -0.049657 25 H 0.000000 -0.000000 0.000000 -0.000213 0.000001 0.004144 26 O -0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000173 27 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000019 28 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000004 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 30 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 -0.000000 0.000001 -0.000188 0.000001 0.004965 32 H 0.000384 -0.000791 0.014960 -0.014406 0.000156 -0.044030 33 H 0.007566 -0.005624 -0.042615 0.372140 -0.053853 -0.068515 34 H -0.040001 0.355963 -0.043406 -0.001179 -0.003702 -0.000249 35 H 0.365438 -0.049698 -0.001968 0.000981 -0.050467 0.004644 36 O -0.038782 -0.006665 0.000018 0.000036 0.003162 0.000002 37 C 0.005205 0.000075 0.000000 0.000011 -0.000107 -0.000000 38 H 0.000034 -0.000057 0.000000 0.000000 -0.000004 -0.000000 39 H 0.000009 0.000036 0.000000 -0.000001 -0.000003 0.000000 40 H -0.000160 0.000001 -0.000000 -0.000000 0.000002 0.000000 41 H -0.052933 0.006533 -0.000101 -0.000613 0.000846 0.000008 42 H -0.003807 -0.048390 0.001256 -0.000141 -0.000116 -0.000035 19 20 21 22 23 24 1 C -0.000077 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-0.000000 0.000204 0.001337 0.002213 18 C 0.539271 -0.019866 -0.041609 -0.003582 0.526622 -0.049657 19 C 4.977908 0.509806 -0.014009 -0.067180 -0.044508 0.007719 20 C 0.509806 5.002979 0.557380 -0.066467 -0.059587 0.000830 21 C -0.014009 0.557380 4.473812 0.454552 0.002793 0.003707 22 C -0.067180 -0.066467 0.454552 5.152319 0.478273 -0.041780 23 C -0.044508 -0.059587 0.002793 0.478273 5.000615 0.352877 24 H 0.007719 0.000830 0.003707 -0.041780 0.352877 0.606015 25 H 0.001480 0.005783 -0.049271 0.346159 -0.038178 -0.008053 26 O 0.003586 -0.055455 0.288542 -0.069543 0.004956 -0.000056 27 C -0.000103 0.003761 -0.042798 -0.005722 0.000445 -0.000010 28 H 0.000004 -0.000087 -0.005525 0.004231 -0.000158 0.000005 29 H -0.000028 0.000265 -0.004405 0.005843 -0.000312 -0.000000 30 H 0.000004 -0.000074 0.002659 0.000095 0.000007 -0.000000 31 H -0.045275 0.340598 -0.040609 0.010092 0.000589 0.000025 32 H 0.352820 -0.046690 0.005204 0.000088 0.008712 -0.000219 33 H 0.007108 -0.000085 -0.000022 -0.000189 -0.006145 0.004863 34 H 0.000065 0.000001 0.000000 -0.000000 0.000021 0.000006 35 H 0.000606 0.000005 0.000002 -0.000023 0.000443 0.000001 36 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 37 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000001 0.000000 -0.000000 0.000000 0.000002 0.000001 42 H -0.000025 0.000002 0.000000 -0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 2 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 3 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 0.000000 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0.000007 24 H -0.008053 -0.000056 -0.000010 0.000005 -0.000000 -0.000000 25 H 0.611528 -0.009169 0.006217 0.002210 0.001978 -0.000136 26 O -0.009169 8.215433 0.249190 -0.037395 -0.037905 -0.031553 27 C 0.006217 0.249190 4.894958 0.362034 0.360368 0.381428 28 H 0.002210 -0.037395 0.362034 0.603759 -0.043459 -0.034034 29 H 0.001978 -0.037905 0.360368 -0.043459 0.600785 -0.032158 30 H -0.000136 -0.031553 0.381428 -0.034034 -0.032158 0.547264 31 H -0.000244 -0.000941 -0.000205 0.000030 0.000040 -0.000034 32 H 0.000023 -0.000059 0.000003 -0.000000 -0.000000 -0.000000 33 H 0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 36 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 37 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.000000 -0.000028 -0.000430 -0.040752 -0.001647 -0.001705 2 O -0.000000 -0.000001 0.000003 -0.000402 0.000014 0.000009 3 H -0.000000 0.000000 0.000000 0.001840 0.000007 -0.000044 4 C 0.000000 0.000002 0.000015 -0.003276 -0.000395 -0.006234 5 C -0.000000 -0.000000 -0.000000 -0.000036 -0.000036 0.000239 6 O -0.000000 0.000000 -0.000000 -0.000021 0.000001 0.000001 7 H -0.000000 -0.000000 -0.000000 -0.000014 0.000000 -0.000000 8 H -0.000000 -0.000000 -0.000000 -0.000006 0.000003 -0.000005 9 H -0.000000 0.000000 0.000000 0.000007 0.000004 -0.000006 10 H -0.000000 0.000000 0.000001 0.003857 0.000177 0.014449 11 O -0.000000 -0.000000 0.000001 0.000327 0.004878 -0.051381 12 C 0.000000 0.000012 0.000437 -0.003382 -0.052850 0.202010 13 C 0.000000 0.000384 0.007566 -0.040001 0.365438 -0.038782 14 C -0.000000 -0.000791 -0.005624 0.355963 -0.049698 -0.006665 15 O 0.000001 0.014960 -0.042615 -0.043406 -0.001968 0.000018 16 C -0.000188 -0.014406 0.372140 -0.001179 0.000981 0.000036 17 O 0.000001 0.000156 -0.053853 -0.003702 -0.050467 0.003162 18 C 0.004965 -0.044030 -0.068515 -0.000249 0.004644 0.000002 19 C -0.045275 0.352820 0.007108 0.000065 0.000606 -0.000000 20 C 0.340598 -0.046690 -0.000085 0.000001 0.000005 -0.000000 21 C -0.040609 0.005204 -0.000022 0.000000 0.000002 0.000000 22 C 0.010092 0.000088 -0.000189 -0.000000 -0.000023 -0.000000 23 C 0.000589 0.008712 -0.006145 0.000021 0.000443 -0.000000 24 H 0.000025 -0.000219 0.004863 0.000006 0.000001 0.000000 25 H -0.000244 0.000023 0.000003 0.000000 -0.000000 -0.000000 26 O -0.000941 -0.000059 -0.000000 0.000000 0.000000 0.000000 27 C -0.000205 0.000003 0.000000 -0.000000 0.000000 -0.000000 28 H 0.000030 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 H 0.000040 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000034 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H 0.609995 -0.008580 0.000004 0.000000 -0.000002 -0.000000 32 H -0.008580 0.588901 0.000581 0.000062 0.000311 -0.000000 33 H 0.000004 0.000581 0.647629 0.004776 -0.000559 -0.000020 34 H 0.000000 0.000062 0.004776 0.604321 0.004672 0.007999 35 H -0.000002 0.000311 -0.000559 0.004672 0.627083 0.002978 36 O -0.000000 -0.000000 -0.000020 0.007999 0.002978 8.249652 37 C 0.000000 0.000000 0.000001 -0.000069 -0.000140 0.239711 38 H 0.000000 0.000000 0.000000 0.000016 0.000004 -0.038144 39 H -0.000000 -0.000000 -0.000000 0.000015 -0.000000 -0.037623 40 H -0.000000 0.000000 -0.000000 -0.000012 0.000003 -0.031292 41 H 0.000000 -0.000000 0.000008 0.000126 -0.003938 -0.043282 42 H -0.000000 0.000314 0.000016 0.005076 0.005730 0.000013 37 38 39 40 41 42 1 C 0.000052 0.000113 -0.000012 0.000004 -0.000271 0.360365 2 O -0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.041401 3 H 0.000001 -0.000000 -0.000000 0.000000 -0.000001 0.007664 4 C -0.000165 0.000395 0.000139 -0.000035 0.005746 -0.040871 5 C -0.000087 -0.000152 0.000004 -0.000001 -0.000080 -0.006225 6 O 0.000000 -0.000001 0.000000 0.000000 0.000001 0.000311 7 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.001884 8 H 0.000001 0.000000 -0.000000 -0.000000 0.000001 0.004803 9 H -0.000005 0.000229 -0.000000 0.000000 0.000006 0.000012 10 H 0.000370 -0.001461 0.000126 -0.000076 0.000346 0.005310 11 O -0.002394 0.011156 -0.000930 -0.000006 -0.042738 0.002022 12 C -0.032266 -0.008137 -0.008527 0.005021 0.365781 0.000270 13 C 0.005205 0.000034 0.000009 -0.000160 -0.052933 -0.003807 14 C 0.000075 -0.000057 0.000036 0.000001 0.006533 -0.048390 15 O 0.000000 0.000000 0.000000 -0.000000 -0.000101 0.001256 16 C 0.000011 0.000000 -0.000001 -0.000000 -0.000613 -0.000141 17 O -0.000107 -0.000004 -0.000003 0.000002 0.000846 -0.000116 18 C -0.000000 -0.000000 0.000000 0.000000 0.000008 -0.000035 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000025 20 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000002 21 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 0.000002 0.000001 24 H 0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 C -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 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000314 33 H 0.000001 0.000000 -0.000000 -0.000000 0.000008 0.000016 34 H -0.000069 0.000016 0.000015 -0.000012 0.000126 0.005076 35 H -0.000140 0.000004 -0.000000 0.000003 -0.003938 0.005730 36 O 0.239711 -0.038144 -0.037623 -0.031292 -0.043282 0.000013 37 C 4.891765 0.365515 0.363175 0.380031 -0.007770 0.000003 38 H 0.365515 0.594989 -0.041387 -0.033977 -0.001358 -0.000001 39 H 0.363175 -0.041387 0.604333 -0.031873 0.012157 -0.000000 40 H 0.380031 -0.033977 -0.031873 0.551516 -0.000086 0.000000 41 H -0.007770 -0.001358 0.012157 -0.000086 0.624727 -0.000062 42 H 0.000003 -0.000001 -0.000000 0.000000 -0.000062 0.603410 Mulliken charges: 1 1 C 0.099910 2 O -0.637351 3 H 0.404215 4 C 0.073463 5 C -0.058617 6 O -0.628004 7 H 0.410169 8 H 0.133978 9 H 0.156314 10 H 0.150172 11 O -0.497577 12 C 0.310727 13 C 0.121880 14 C 0.137221 15 O -0.531773 16 C 0.299154 17 O -0.516894 18 C 0.139533 19 C -0.178587 20 C -0.180734 21 C 0.408981 22 C -0.204139 23 C -0.168207 24 H 0.131028 25 H 0.125739 26 O -0.519804 27 C -0.209548 28 H 0.148390 29 H 0.148981 30 H 0.166532 31 H 0.129737 32 H 0.142269 33 H 0.132906 34 H 0.147357 35 H 0.143738 36 O -0.465098 37 C -0.202915 38 H 0.152227 39 H 0.140365 40 H 0.160941 41 H 0.136939 42 H 0.146379 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246289 2 O -0.233136 4 C 0.223635 5 C 0.231675 6 O -0.217835 11 O -0.497577 12 C 0.447666 13 C 0.265618 14 C 0.284579 15 O -0.531773 16 C 0.432060 17 O -0.516894 18 C 0.139533 19 C -0.036318 20 C -0.050997 21 C 0.408981 22 C -0.078400 23 C -0.037179 26 O -0.519804 27 C 0.254356 36 O -0.465098 37 C 0.250618 Electronic spatial extent (au): = 9606.0960 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7066 Y= 2.4817 Z= 0.9056 Tot= 2.7346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.7238 YY= -125.7438 ZZ= -128.0745 XY= 0.8940 XZ= 0.6897 YZ= -3.3686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1235 YY= -2.8964 ZZ= -5.2271 XY= 0.8940 XZ= 0.6897 YZ= -3.3686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 132.2859 YYY= 11.8231 ZZZ= -9.6484 XYY= -26.8755 XXY= 91.6399 XXZ= 4.3348 XZZ= -15.9131 YZZ= 0.0533 YYZ= 14.6121 XYZ= 4.6117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9228.9245 YYYY= -1555.3679 ZZZZ= -589.9425 XXXY= 83.3630 XXXZ= 153.1732 YYYX= -50.3559 YYYZ= -13.9645 ZZZX= 44.3439 ZZZY= -1.4319 XXYY= -1913.9841 XXZZ= -1748.1464 YYZZ= -372.6790 XXYZ= 5.5395 YYXZ= -11.3595 ZZXY= 36.9806 N-N= 1.921888231790D+03 E-N=-6.437304078820D+03 KE= 1.100927608031D+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 -0.003281276 0.016006121 0.004148176 2 8 -0.034641192 -0.002908183 0.005590085 3 1 0.026017106 0.000686306 0.009975232 4 6 0.008386111 -0.028966153 0.005595227 5 6 -0.000730819 -0.009562208 -0.010023945 6 8 0.036350603 -0.012550636 0.001953400 7 1 -0.024449657 0.004932716 0.009236228 8 1 0.009893105 0.006815410 -0.005828180 9 1 -0.012757474 0.007481692 0.001543416 10 1 -0.012093111 -0.002755201 -0.007936594 11 8 -0.008489193 0.033398182 0.016768061 12 6 0.008869603 0.008746114 -0.039882851 13 6 0.009970972 0.001866605 0.005158869 14 6 -0.003516976 -0.017954660 -0.010090169 15 8 -0.018921454 0.010101723 0.004537379 16 6 0.004638449 0.009716235 0.011560001 17 8 0.005380787 0.011882002 -0.015245712 18 6 0.049989981 -0.015285602 0.030252538 19 6 -0.000359234 -0.051308879 0.041872331 20 6 -0.065333104 -0.044957452 0.017387361 21 6 -0.036938555 0.010589763 -0.025439337 22 6 -0.003259015 0.060584120 -0.052178937 23 6 0.053781766 0.036523020 -0.011868546 24 1 -0.007974826 -0.004472291 0.001473184 25 1 -0.002180357 -0.007256992 0.005521116 26 8 -0.001449196 -0.006430879 0.005762577 27 6 -0.001700611 0.005958478 -0.005913307 28 1 0.000340831 -0.008999458 -0.008368691 29 1 -0.005591612 0.007840130 0.007904713 30 1 0.012652272 -0.002428179 0.007534351 31 1 0.006238187 0.006561572 -0.003172364 32 1 0.002107474 0.008802148 -0.005487132 33 1 -0.001383094 -0.008996806 -0.008295937 34 1 -0.004711623 -0.012331433 -0.007885224 35 1 0.014206336 -0.001018097 0.008897876 36 8 -0.018265849 -0.003107178 0.001317585 37 6 0.011887534 -0.002617906 -0.002293970 38 1 -0.001482439 0.010492435 -0.005892680 39 1 0.002491698 -0.004344751 0.009198814 40 1 -0.011838724 -0.006692831 -0.004038892 41 1 0.007499944 -0.012120872 0.014029237 42 1 0.010646631 0.008081874 0.002624710 ------------------------------------------------------------------- Cartesian Forces: Max 0.065333104 RMS 0.018245038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061407526 RMS 0.011807702 Search for a local minimum. Step number 1 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00539 0.00642 0.01066 0.01272 Eigenvalues --- 0.01393 0.01449 0.01477 0.01487 0.01548 Eigenvalues --- 0.01559 0.01875 0.02016 0.02640 0.02793 Eigenvalues --- 0.02812 0.02821 0.02836 0.02840 0.02846 Eigenvalues --- 0.02847 0.02848 0.03569 0.04417 0.04526 Eigenvalues --- 0.04638 0.04957 0.05029 0.05300 0.05509 Eigenvalues --- 0.05664 0.05921 0.06452 0.06549 0.06626 Eigenvalues --- 0.06878 0.07189 0.07430 0.07637 0.08751 Eigenvalues --- 0.09730 0.10187 0.10198 0.10579 0.10624 Eigenvalues --- 0.10732 0.11635 0.13274 0.13817 0.14286 Eigenvalues --- 0.15502 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17326 0.18450 Eigenvalues --- 0.19122 0.19856 0.19954 0.21999 0.22033 Eigenvalues --- 0.22950 0.23447 0.23998 0.24988 0.24998 Eigenvalues --- 0.25000 0.25000 0.26325 0.27568 0.28889 Eigenvalues --- 0.29064 0.30640 0.31064 0.31419 0.31474 Eigenvalues --- 0.31532 0.31623 0.31806 0.31838 0.31943 Eigenvalues --- 0.31975 0.31981 0.32014 0.32052 0.32052 Eigenvalues --- 0.32061 0.33266 0.33284 0.33451 0.33513 Eigenvalues --- 0.35878 0.36349 0.36949 0.38356 0.42075 Eigenvalues --- 0.42672 0.43032 0.43145 0.43415 0.43864 Eigenvalues --- 0.44000 0.49559 0.49940 0.50280 0.55755 Eigenvalues --- 0.56019 0.56499 0.56737 0.59092 0.59149 RFO step: Lambda=-7.60070238D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.07296224 RMS(Int)= 0.00235976 Iteration 2 RMS(Cart)= 0.00404535 RMS(Int)= 0.00027179 Iteration 3 RMS(Cart)= 0.00001024 RMS(Int)= 0.00027172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66617 0.01557 0.00000 0.02276 0.02276 2.68894 R2 2.93145 0.01381 0.00000 0.02986 0.02983 2.96128 R3 2.87789 0.00353 0.00000 0.00760 0.00751 2.88540 R4 2.11199 -0.01351 0.00000 -0.02579 -0.02579 2.08620 R5 1.78366 0.02783 0.00000 0.03141 0.03141 1.81507 R6 2.93092 0.00230 0.00000 0.00492 0.00492 2.93583 R7 2.11817 -0.01380 0.00000 -0.02658 -0.02658 2.09159 R8 2.75222 -0.00471 0.00000 -0.00775 -0.00738 2.74485 R9 2.66455 0.01129 0.00000 0.01647 0.01647 2.68102 R10 2.10890 -0.00971 0.00000 -0.01846 -0.01846 2.09043 R11 2.11141 -0.01453 0.00000 -0.02772 -0.02772 2.08369 R12 1.78320 0.02648 0.00000 0.02986 0.02986 1.81306 R13 2.73976 -0.01259 0.00000 -0.02112 -0.02102 2.71874 R14 2.88819 -0.00898 0.00000 -0.01845 -0.01840 2.86979 R15 2.68828 -0.01739 0.00000 -0.02635 -0.02635 2.66192 R16 2.12591 -0.01442 0.00000 -0.02807 -0.02807 2.09783 R17 2.85336 0.00641 0.00000 0.01366 0.01323 2.86658 R18 2.65674 0.00993 0.00000 0.01415 0.01418 2.67092 R19 2.11920 -0.01314 0.00000 -0.02534 -0.02534 2.09386 R20 2.65506 0.01292 0.00000 0.01964 0.01962 2.67468 R21 2.11540 -0.01330 0.00000 -0.02552 -0.02552 2.08988 R22 2.71006 0.00017 0.00000 -0.00041 -0.00041 2.70965 R23 2.71244 0.00901 0.00000 0.01261 0.01264 2.72508 R24 2.86705 -0.00322 0.00000 -0.00635 -0.00635 2.86071 R25 2.11708 -0.01134 0.00000 -0.02182 -0.02182 2.09526 R26 2.53914 0.06141 0.00000 0.07226 0.07224 2.61138 R27 2.53860 0.06056 0.00000 0.07131 0.07129 2.60989 R28 2.53613 0.05492 0.00000 0.06412 0.06411 2.60024 R29 2.08266 -0.01018 0.00000 -0.01866 -0.01866 2.06400 R30 2.54579 0.05678 0.00000 0.06742 0.06744 2.61324 R31 2.08586 -0.00938 0.00000 -0.01727 -0.01727 2.06859 R32 2.54728 0.05872 0.00000 0.07003 0.07006 2.61733 R33 2.59926 -0.00730 0.00000 -0.00955 -0.00955 2.58971 R34 2.53628 0.05688 0.00000 0.06666 0.06667 2.60295 R35 2.08160 -0.00905 0.00000 -0.01657 -0.01657 2.06503 R36 2.08555 -0.00919 0.00000 -0.01692 -0.01692 2.06863 R37 2.67491 0.00026 0.00000 0.00039 0.00039 2.67529 R38 2.10878 -0.01107 0.00000 -0.02105 -0.02105 2.08774 R39 2.10948 -0.01132 0.00000 -0.02154 -0.02154 2.08794 R40 2.10749 -0.01438 0.00000 -0.02728 -0.02728 2.08021 R41 2.67630 0.00307 0.00000 0.00457 0.00457 2.68087 R42 2.10749 -0.01147 0.00000 -0.02177 -0.02177 2.08572 R43 2.10819 -0.00993 0.00000 -0.01886 -0.01886 2.08933 R44 2.10733 -0.01397 0.00000 -0.02650 -0.02650 2.08083 A1 1.93026 0.00573 0.00000 0.03218 0.03217 1.96243 A2 1.90860 0.00857 0.00000 0.02741 0.02723 1.93583 A3 1.87862 -0.00342 0.00000 -0.01267 -0.01238 1.86624 A4 1.86464 -0.00398 0.00000 -0.00919 -0.01012 1.85452 A5 1.93849 0.00011 0.00000 -0.00903 -0.00940 1.92909 A6 1.94368 -0.00668 0.00000 -0.02728 -0.02728 1.91641 A7 1.88827 0.00242 0.00000 0.00771 0.00771 1.89598 A8 1.89665 0.02513 0.00000 0.08118 0.08098 1.97763 A9 1.91071 -0.00445 0.00000 -0.01185 -0.01342 1.89730 A10 1.99466 -0.00714 0.00000 -0.01954 -0.01892 1.97574 A11 1.84616 -0.00184 0.00000 0.00670 0.00598 1.85214 A12 1.87875 -0.01053 0.00000 -0.03504 -0.03498 1.84376 A13 1.93044 -0.00024 0.00000 -0.01741 -0.01787 1.91258 A14 1.92307 0.01937 0.00000 0.05362 0.05352 1.97659 A15 1.94217 -0.00881 0.00000 -0.02342 -0.02474 1.91743 A16 1.94006 -0.00691 0.00000 -0.02840 -0.02849 1.91157 A17 1.88419 0.00321 0.00000 0.03266 0.03247 1.91667 A18 1.87114 -0.00836 0.00000 -0.02580 -0.02514 1.84600 A19 1.90093 0.00169 0.00000 -0.00745 -0.00815 1.89279 A20 1.87197 0.00215 0.00000 0.00687 0.00687 1.87884 A21 1.84504 0.02408 0.00000 0.08687 0.08739 1.93243 A22 1.91313 -0.00919 0.00000 -0.04002 -0.04004 1.87310 A23 1.95342 0.00469 0.00000 0.01315 0.01213 1.96555 A24 1.90764 -0.00190 0.00000 -0.01571 -0.01494 1.89270 A25 1.95632 -0.00613 0.00000 -0.01866 -0.01878 1.93753 A26 1.83498 0.01371 0.00000 0.05739 0.05730 1.89229 A27 1.89404 -0.00050 0.00000 0.00684 0.00682 1.90086 A28 1.92124 0.00716 0.00000 0.02209 0.02202 1.94326 A29 2.05764 -0.00498 0.00000 -0.00654 -0.00705 2.05060 A30 1.90234 -0.00153 0.00000 -0.01709 -0.01701 1.88533 A31 1.75051 0.00541 0.00000 0.02086 0.02079 1.77130 A32 1.95544 -0.00966 0.00000 -0.03429 -0.03432 1.92112 A33 1.87353 0.00313 0.00000 0.01459 0.01487 1.88840 A34 1.82239 0.00441 0.00000 0.03558 0.03535 1.85775 A35 2.05833 -0.00161 0.00000 -0.00355 -0.00382 2.05451 A36 1.95622 -0.00025 0.00000 -0.01430 -0.01402 1.94220 A37 1.73100 -0.00010 0.00000 0.00243 0.00236 1.73336 A38 1.98193 -0.00320 0.00000 -0.02233 -0.02219 1.95974 A39 1.90290 0.00062 0.00000 0.00355 0.00351 1.90641 A40 1.82751 -0.00255 0.00000 -0.00122 -0.00137 1.82613 A41 1.85011 0.00846 0.00000 0.02156 0.02146 1.87157 A42 1.99090 -0.01373 0.00000 -0.03720 -0.03716 1.95373 A43 1.88140 0.00479 0.00000 0.01758 0.01770 1.89910 A44 1.94214 0.00209 0.00000 0.00642 0.00667 1.94881 A45 1.88172 -0.00465 0.00000 -0.01627 -0.01644 1.86529 A46 1.91316 0.00348 0.00000 0.00895 0.00902 1.92217 A47 1.83818 -0.00675 0.00000 -0.01429 -0.01438 1.82380 A48 2.15300 -0.00420 0.00000 -0.01029 -0.01027 2.14273 A49 2.08386 -0.00170 0.00000 -0.00453 -0.00451 2.07936 A50 2.04626 0.00590 0.00000 0.01483 0.01478 2.06104 A51 2.10763 -0.00063 0.00000 -0.00087 -0.00090 2.10673 A52 2.11008 -0.00259 0.00000 -0.00884 -0.00882 2.10126 A53 2.06545 0.00323 0.00000 0.00972 0.00974 2.07519 A54 2.14266 -0.00957 0.00000 -0.02405 -0.02403 2.11862 A55 2.06997 0.00689 0.00000 0.01875 0.01874 2.08871 A56 2.07055 0.00268 0.00000 0.00530 0.00530 2.07585 A57 2.01981 0.01565 0.00000 0.03654 0.03658 2.05639 A58 2.07624 -0.01247 0.00000 -0.02891 -0.02895 2.04729 A59 2.18677 -0.00315 0.00000 -0.00739 -0.00743 2.17935 A60 2.12945 -0.00905 0.00000 -0.02202 -0.02198 2.10746 A61 2.11318 0.00200 0.00000 0.00294 0.00293 2.11610 A62 2.04056 0.00705 0.00000 0.01908 0.01906 2.05962 A63 2.12047 -0.00229 0.00000 -0.00438 -0.00439 2.11607 A64 2.08122 0.00232 0.00000 0.00592 0.00593 2.08715 A65 2.08148 -0.00003 0.00000 -0.00155 -0.00154 2.07994 A66 2.07064 -0.00407 0.00000 -0.00941 -0.00941 2.06123 A67 1.92515 0.00599 0.00000 0.01900 0.01900 1.94415 A68 1.92382 0.00529 0.00000 0.01675 0.01674 1.94056 A69 1.88235 -0.00729 0.00000 -0.02304 -0.02295 1.85939 A70 1.95297 -0.00663 0.00000 -0.02152 -0.02159 1.93137 A71 1.88712 0.00104 0.00000 0.00353 0.00362 1.89074 A72 1.89035 0.00134 0.00000 0.00446 0.00453 1.89489 A73 1.97583 -0.00094 0.00000 -0.00216 -0.00216 1.97367 A74 1.92954 0.00433 0.00000 0.01390 0.01390 1.94344 A75 1.92446 0.00325 0.00000 0.01005 0.01005 1.93451 A76 1.88240 -0.00446 0.00000 -0.01402 -0.01398 1.86841 A77 1.93370 -0.00460 0.00000 -0.01507 -0.01510 1.91860 A78 1.89507 0.00102 0.00000 0.00392 0.00395 1.89902 A79 1.89740 0.00037 0.00000 0.00094 0.00097 1.89837 D1 0.43928 0.00115 0.00000 0.01123 0.01161 0.45089 D2 -1.60945 -0.00256 0.00000 -0.01314 -0.01344 -1.62289 D3 2.55977 0.00257 0.00000 0.01151 0.01143 2.57120 D4 1.02720 0.00409 0.00000 0.02539 0.02533 1.05254 D5 -0.98136 -0.00512 0.00000 -0.02073 -0.02064 -1.00200 D6 3.12560 0.00404 0.00000 0.02624 0.02603 -3.13156 D7 3.10278 0.01520 0.00000 0.07069 0.07059 -3.10981 D8 1.09422 0.00599 0.00000 0.02457 0.02462 1.11884 D9 -1.08200 0.01515 0.00000 0.07154 0.07129 -1.01071 D10 -1.05754 0.00454 0.00000 0.02606 0.02603 -1.03151 D11 -3.06610 -0.00466 0.00000 -0.02006 -0.01994 -3.08604 D12 1.04086 0.00449 0.00000 0.02691 0.02672 1.06758 D13 3.12113 0.00446 0.00000 0.01824 0.01823 3.13936 D14 -1.26266 0.00646 0.00000 0.04266 0.04256 -1.22011 D15 0.96845 0.00563 0.00000 0.03046 0.03057 0.99903 D16 1.03154 -0.00480 0.00000 -0.02992 -0.02993 1.00160 D17 2.93093 -0.00279 0.00000 -0.00550 -0.00561 2.92532 D18 -1.12114 -0.00363 0.00000 -0.01770 -0.01759 -1.13873 D19 -1.08804 0.00159 0.00000 0.00328 0.00305 -1.08499 D20 0.81135 0.00360 0.00000 0.02769 0.02738 0.83873 D21 3.04246 0.00277 0.00000 0.01550 0.01540 3.05786 D22 -1.03395 -0.00866 0.00000 -0.05483 -0.05526 -1.08921 D23 1.05543 0.00242 0.00000 0.00625 0.00554 1.06097 D24 -3.10570 -0.00634 0.00000 -0.03926 -0.03925 3.13823 D25 1.01617 -0.00240 0.00000 -0.02500 -0.02472 0.99145 D26 3.10555 0.00868 0.00000 0.03608 0.03607 -3.14156 D27 -1.05558 -0.00008 0.00000 -0.00943 -0.00871 -1.06430 D28 3.08039 -0.00880 0.00000 -0.05897 -0.05897 3.02142 D29 -1.11341 0.00228 0.00000 0.00211 0.00182 -1.11159 D30 1.00864 -0.00649 0.00000 -0.04340 -0.04297 0.96567 D31 1.06365 -0.00430 0.00000 -0.01667 -0.01689 1.04676 D32 -3.11117 0.01552 0.00000 0.04887 0.04849 -3.06268 D33 -1.10206 0.00726 0.00000 0.02789 0.02782 -1.07423 D34 1.37457 0.00053 0.00000 0.00454 0.00543 1.37999 D35 -0.74961 -0.00247 0.00000 -0.01999 -0.02099 -0.77061 D36 -2.79515 -0.00171 0.00000 -0.01457 -0.01445 -2.80960 D37 -1.06148 0.00450 0.00000 0.01585 0.01557 -1.04591 D38 1.12039 -0.00689 0.00000 -0.02853 -0.02884 1.09155 D39 -3.06408 -0.00579 0.00000 -0.02206 -0.02266 -3.08674 D40 1.17043 -0.01166 0.00000 -0.04988 -0.04955 1.12087 D41 -3.12079 -0.00248 0.00000 -0.01053 -0.01028 -3.13107 D42 -0.98077 -0.00325 0.00000 -0.01015 -0.00967 -0.99044 D43 -1.00977 -0.00650 0.00000 -0.02377 -0.02411 -1.03389 D44 0.98219 0.00268 0.00000 0.01558 0.01516 0.99735 D45 3.12222 0.00190 0.00000 0.01597 0.01577 3.13798 D46 -3.06410 -0.01096 0.00000 -0.05674 -0.05711 -3.12121 D47 -1.07214 -0.00178 0.00000 -0.01740 -0.01784 -1.08998 D48 1.06789 -0.00255 0.00000 -0.01701 -0.01723 1.05066 D49 1.22343 0.00469 0.00000 0.01846 0.01863 1.24206 D50 -2.90199 -0.00849 0.00000 -0.03834 -0.03835 -2.94034 D51 -0.88320 0.00444 0.00000 0.02523 0.02506 -0.85814 D52 -1.11953 -0.00281 0.00000 -0.00003 0.00028 -1.11925 D53 3.03251 -0.00256 0.00000 -0.00967 -0.00953 3.02297 D54 1.01640 -0.00198 0.00000 -0.00650 -0.00639 1.01001 D55 2.98309 -0.00352 0.00000 -0.01488 -0.01497 2.96812 D56 0.85194 -0.00327 0.00000 -0.02452 -0.02479 0.82715 D57 -1.16417 -0.00269 0.00000 -0.02135 -0.02165 -1.18581 D58 1.00030 -0.00628 0.00000 -0.02954 -0.02932 0.97098 D59 -1.13085 -0.00604 0.00000 -0.03919 -0.03913 -1.16999 D60 3.13623 -0.00546 0.00000 -0.03601 -0.03600 3.10023 D61 -2.72663 -0.00471 0.00000 -0.01298 -0.01283 -2.73946 D62 -0.64262 0.00549 0.00000 0.02591 0.02594 -0.61668 D63 1.40198 -0.00168 0.00000 0.00245 0.00268 1.40467 D64 -2.68051 -0.00138 0.00000 -0.01920 -0.01888 -2.69939 D65 -0.72950 0.00321 0.00000 0.02353 0.02351 -0.70599 D66 1.34647 -0.00020 0.00000 0.00097 0.00106 1.34753 D67 0.35503 0.00099 0.00000 -0.00363 -0.00361 0.35142 D68 2.49812 0.00105 0.00000 -0.00347 -0.00363 2.49450 D69 -1.65620 -0.00005 0.00000 -0.00371 -0.00401 -1.66022 D70 0.20804 -0.00545 0.00000 -0.01711 -0.01718 0.19087 D71 -1.96563 0.00459 0.00000 0.01051 0.01038 -1.95525 D72 2.21905 0.00203 0.00000 0.00606 0.00586 2.22491 D73 -0.14608 -0.00109 0.00000 -0.00039 -0.00035 -0.14643 D74 3.00788 -0.00121 0.00000 -0.00104 -0.00099 3.00689 D75 1.94598 0.00178 0.00000 0.00620 0.00617 1.95215 D76 -1.18324 0.00166 0.00000 0.00555 0.00553 -1.17771 D77 -2.25737 -0.00045 0.00000 -0.00423 -0.00425 -2.26163 D78 0.89659 -0.00056 0.00000 -0.00488 -0.00489 0.89170 D79 -3.13457 0.00026 0.00000 0.00189 0.00189 -3.13268 D80 0.00017 0.00062 0.00000 0.00429 0.00427 0.00444 D81 -0.00510 0.00033 0.00000 0.00240 0.00240 -0.00270 D82 3.12964 0.00068 0.00000 0.00480 0.00478 3.13441 D83 3.13483 -0.00040 0.00000 -0.00272 -0.00272 3.13211 D84 -0.00042 -0.00029 0.00000 -0.00192 -0.00192 -0.00233 D85 0.00486 -0.00044 0.00000 -0.00316 -0.00316 0.00170 D86 -3.13039 -0.00033 0.00000 -0.00236 -0.00236 -3.13274 D87 -0.00489 0.00021 0.00000 0.00130 0.00128 -0.00362 D88 3.13492 0.00031 0.00000 0.00202 0.00199 3.13692 D89 -3.13980 -0.00011 0.00000 -0.00097 -0.00099 -3.14080 D90 0.00001 -0.00001 0.00000 -0.00025 -0.00027 -0.00026 D91 0.01446 -0.00047 0.00000 -0.00376 -0.00379 0.01066 D92 3.12853 0.00074 0.00000 0.00532 0.00529 3.13383 D93 -3.12536 -0.00057 0.00000 -0.00449 -0.00452 -3.12988 D94 -0.01128 0.00064 0.00000 0.00459 0.00457 -0.00672 D95 -0.01462 0.00036 0.00000 0.00298 0.00302 -0.01160 D96 3.12731 0.00047 0.00000 0.00395 0.00400 3.13131 D97 -3.12672 -0.00081 0.00000 -0.00644 -0.00652 -3.13324 D98 0.01521 -0.00069 0.00000 -0.00546 -0.00553 0.00968 D99 -2.99622 -0.00190 0.00000 -0.01385 -0.01375 -3.00997 D100 0.11500 -0.00027 0.00000 -0.00314 -0.00324 0.11176 D101 0.00539 0.00001 0.00000 0.00023 0.00023 0.00562 D102 3.14063 -0.00010 0.00000 -0.00055 -0.00054 3.14009 D103 -3.13653 -0.00011 0.00000 -0.00071 -0.00073 -3.13726 D104 -0.00129 -0.00021 0.00000 -0.00149 -0.00150 -0.00279 D105 -1.13672 0.00016 0.00000 0.00007 -0.00006 -1.13678 D106 1.02857 -0.00044 0.00000 -0.00245 -0.00233 1.02625 D107 3.08909 -0.00016 0.00000 -0.00125 -0.00125 3.08784 D108 -1.06727 0.00053 0.00000 0.00215 0.00210 -1.06518 D109 1.07702 -0.00011 0.00000 -0.00058 -0.00053 1.07648 D110 -3.13675 -0.00048 0.00000 -0.00209 -0.00208 -3.13884 Item Value Threshold Converged? Maximum Force 0.061408 0.000450 NO RMS Force 0.011808 0.000300 NO Maximum Displacement 0.485128 0.001800 NO RMS Displacement 0.073884 0.001200 NO Predicted change in Energy=-4.118357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035432 0.042209 0.049833 2 8 0 -0.093374 0.046553 1.471570 3 1 0 0.803235 0.024476 1.815298 4 6 0 1.275043 -0.623538 -0.493358 5 6 0 1.434299 -2.107903 -0.063363 6 8 0 1.533118 -2.276392 1.341861 7 1 0 0.646734 -2.219841 1.704670 8 1 0 0.589136 -2.705124 -0.454166 9 1 0 2.370783 -2.513951 -0.480420 10 1 0 2.146689 -0.086537 -0.072740 11 8 0 1.357511 -0.624937 -1.943524 12 6 0 1.327398 0.718913 -2.456364 13 6 0 0.016715 1.343489 -2.011112 14 6 0 -0.051262 1.466307 -0.500690 15 8 0 -1.253898 2.203542 -0.384702 16 6 0 -1.193782 3.164120 -1.447576 17 8 0 -0.242222 2.673384 -2.413614 18 6 0 -2.551971 3.402189 -2.072317 19 6 0 -3.661216 2.637703 -1.764531 20 6 0 -4.873809 2.884872 -2.366082 21 6 0 -5.025272 3.902472 -3.290131 22 6 0 -3.910394 4.662063 -3.603800 23 6 0 -2.697187 4.414725 -3.000273 24 1 0 -1.832484 5.030047 -3.268556 25 1 0 -3.964548 5.473734 -4.333455 26 8 0 -6.267600 4.068533 -3.844280 27 6 0 -6.405442 4.993560 -4.907081 28 1 0 -6.205917 6.026728 -4.570484 29 1 0 -5.750550 4.726835 -5.756057 30 1 0 -7.452934 4.934176 -5.240233 31 1 0 -5.740492 2.265965 -2.112946 32 1 0 -3.587305 1.822939 -1.040894 33 1 0 -0.785676 4.114435 -1.047936 34 1 0 0.783636 2.064466 -0.090569 35 1 0 -0.810069 0.703655 -2.378206 36 8 0 2.425750 1.488143 -2.024917 37 6 0 3.649165 1.098045 -2.627959 38 1 0 3.901276 0.051397 -2.384746 39 1 0 3.606777 1.230331 -3.724822 40 1 0 4.433454 1.755648 -2.221845 41 1 0 1.334614 0.671817 -3.565465 42 1 0 -0.924737 -0.506390 -0.306436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422924 0.000000 3 H 1.954621 0.960492 0.000000 4 C 1.567043 2.486470 2.443853 0.000000 5 C 2.606896 3.054749 2.911126 1.553576 0.000000 6 O 3.083115 2.838728 2.459851 2.483255 1.418735 7 H 2.884563 2.395546 2.252486 2.788240 1.938744 8 H 2.862156 3.427245 3.556265 2.192032 1.106209 9 H 3.550351 4.054444 3.764458 2.185057 1.102639 10 H 2.189350 2.724058 2.319888 1.106822 2.143247 11 O 2.521676 3.770787 3.854569 1.452509 2.395848 12 C 2.931938 4.230760 4.359368 2.378720 3.705235 13 C 2.437939 3.717961 4.123084 2.784989 4.208964 14 C 1.526886 2.430490 2.858818 2.475195 3.895269 15 O 2.518896 3.073298 3.717542 3.794698 5.090994 16 C 3.651073 4.410389 4.948918 4.620821 6.051205 17 O 3.610321 4.692233 5.098371 4.105992 5.585258 18 C 4.703823 5.464807 6.146535 5.774567 7.091358 19 C 4.814022 5.469543 6.290902 6.051300 7.167916 20 C 6.109605 6.755456 7.608852 7.322870 8.367948 21 C 7.138311 7.865464 8.664626 8.246252 9.394823 22 C 7.050349 7.850602 8.549394 8.031264 9.323781 23 C 5.958774 6.771864 7.397092 6.888203 8.260708 24 H 6.254569 7.094259 7.605809 7.022925 8.479119 25 H 8.009533 8.839603 9.499122 8.909343 10.240237 26 O 8.379458 9.086014 9.918767 9.493982 10.571800 27 C 9.469102 10.247061 11.038442 10.489166 11.634170 28 H 9.758929 10.470534 11.222008 10.808042 12.035750 29 H 9.397694 10.302780 11.062988 10.280149 11.434267 30 H 10.340961 11.095056 11.918473 11.384138 12.464901 31 H 6.493875 7.047303 7.954605 7.758223 8.649228 32 H 4.120253 4.655703 5.537973 5.470601 6.451635 33 H 4.283805 4.834755 5.239323 5.196394 6.679458 34 H 2.186346 2.698406 2.791822 2.762080 4.222886 35 H 2.633049 3.970669 4.544173 3.108341 4.277913 36 O 3.528843 4.544182 4.418386 2.851140 4.214525 37 C 4.675641 5.649634 5.384645 3.627233 4.664856 38 H 4.628708 5.552336 5.219095 3.306053 4.017135 39 H 5.378229 6.488062 6.325099 4.395017 5.410153 40 H 5.297862 6.087240 5.698594 4.315524 5.346120 41 H 3.917119 5.272744 5.445551 3.334567 4.472303 42 H 1.103970 2.039170 2.787375 2.210814 2.861639 6 7 8 9 10 6 O 0.000000 7 H 0.959429 0.000000 8 H 2.073795 2.213456 0.000000 9 H 2.019611 2.798832 1.792066 0.000000 10 H 2.678251 3.155952 3.070578 2.471590 0.000000 11 O 3.681290 4.044532 2.671285 2.595335 2.100597 12 C 4.841558 5.139434 4.034582 3.929938 2.646063 13 C 5.161923 5.186644 4.375273 4.771215 3.215440 14 C 4.462404 4.351838 4.220557 4.659309 2.724969 15 O 5.551422 5.248256 5.243720 5.949975 4.111663 16 C 6.694484 6.504705 6.213991 6.773625 4.859598 17 O 6.461866 6.457101 5.784370 6.121558 4.336330 18 C 7.784012 7.490298 7.055794 7.859284 6.184410 19 C 7.796095 7.361353 6.951859 8.035763 6.634410 20 C 9.024201 8.550176 8.046567 9.229687 7.960910 21 C 10.131445 9.726377 9.122751 10.186588 8.814807 22 C 10.111061 9.813658 9.189201 10.035131 8.467931 23 C 9.028879 8.794075 8.244685 8.946537 7.231525 24 H 9.271854 9.134570 8.580087 9.074858 7.226790 25 H 11.067881 10.812676 10.133046 10.898871 9.296103 26 O 11.313944 10.869338 10.217149 11.369534 10.113822 27 C 12.446775 12.061575 11.314694 12.368515 11.059710 28 H 12.798058 12.423457 11.805171 12.776212 11.285732 29 H 12.348176 12.035115 11.114661 12.092038 10.855185 30 H 13.268963 12.845865 12.080572 13.214985 12.002638 31 H 9.245220 8.688688 8.217510 9.555392 8.479642 32 H 6.978593 6.466009 6.187912 7.390639 6.120630 33 H 7.206289 7.053488 6.982052 7.363478 5.215165 34 H 4.632130 4.647248 4.787381 4.861370 2.546576 35 H 5.311318 5.228669 4.156859 4.906363 3.831709 36 O 5.128715 5.551924 4.839824 4.290134 2.523587 37 C 5.623517 6.228533 5.343523 4.392344 3.192148 38 H 4.991430 5.698586 4.721845 3.542580 2.905679 39 H 6.501419 7.081308 5.940636 5.106219 4.147735 40 H 6.113043 6.749909 6.148329 5.051400 3.638900 41 H 5.728280 6.050553 4.651843 4.554148 3.665201 42 H 3.448310 3.074083 2.673587 3.862774 3.108786 11 12 13 14 15 11 O 0.000000 12 C 1.438695 0.000000 13 C 2.382647 1.518629 0.000000 14 C 2.905118 2.506783 1.516931 0.000000 15 O 4.153273 3.627533 2.235924 1.415381 0.000000 16 C 4.594781 3.654181 2.257781 2.254887 1.433885 17 O 3.695816 2.507089 1.413392 2.269973 2.315323 18 C 5.614123 4.732543 3.292436 3.531458 2.443316 19 C 5.988696 5.389495 3.906785 4.000154 2.808488 20 C 7.164264 6.569209 5.139950 5.361807 4.182563 21 C 7.940448 7.154483 5.797061 6.201343 5.054814 22 C 7.645896 6.655788 5.382544 5.893645 4.843954 23 C 6.554044 5.491098 4.216183 4.684229 3.716669 24 H 6.626509 5.406513 4.311776 4.851194 4.079278 25 H 8.439779 7.357750 6.188914 6.787000 5.799520 26 O 9.153353 8.416072 7.090768 7.522901 6.370564 27 C 10.030634 9.169266 7.934340 8.499023 7.400981 28 H 10.409180 9.454800 8.197821 8.674125 7.527285 29 H 9.679949 8.777743 7.663745 8.410221 7.445693 30 H 10.926847 10.129788 8.894712 9.448499 8.334303 31 H 7.666008 7.243368 5.831532 5.967090 4.808352 32 H 5.590889 5.232278 3.762998 3.594803 2.453617 33 H 5.277971 4.240085 3.041329 2.802040 2.076204 34 H 3.315971 2.775460 2.190083 1.105915 2.063347 35 H 2.579246 2.138950 1.108024 2.163907 2.533911 36 O 2.369149 1.408630 2.413414 2.908493 4.091688 37 C 2.947676 2.358768 3.692619 4.284162 5.504030 38 H 2.668866 2.659992 4.110830 4.601542 5.933610 39 H 3.416759 2.658215 3.979718 4.881799 5.977433 40 H 3.899496 3.282896 4.440931 4.812356 5.993469 41 H 2.076726 1.110124 2.145697 3.456112 4.377652 42 H 2.811186 3.345993 2.685945 2.166154 2.730971 16 17 18 19 20 16 C 0.000000 17 O 1.442053 0.000000 18 C 1.513822 2.445931 0.000000 19 C 2.542795 3.480244 1.381881 0.000000 20 C 3.803187 4.636656 2.396841 1.375986 0.000000 21 C 4.315147 5.015626 2.801887 2.405774 1.382866 22 C 3.777978 4.338994 2.403755 2.746459 2.370342 23 C 2.497020 3.066478 1.381094 2.369434 2.735019 24 H 2.684323 2.968791 2.144428 3.365956 3.829608 25 H 4.619498 5.038200 3.376303 3.838548 3.376317 26 O 5.683818 6.348104 4.170104 3.628481 2.351335 27 C 6.517394 7.041723 5.041586 4.791290 3.639937 28 H 6.562666 7.173748 5.145908 5.082752 4.062654 29 H 6.462911 6.762415 5.055249 4.966092 3.956442 30 H 7.529564 8.068167 6.033417 5.633065 4.371759 31 H 4.682091 5.521536 3.385162 2.140788 1.094652 32 H 2.773646 3.714457 2.151692 1.092224 2.130474 33 H 1.108765 2.058409 2.162510 3.311038 4.467904 34 H 2.638350 2.611457 4.104035 4.784083 6.152862 35 H 2.658420 2.050253 3.226434 3.499454 4.612141 36 O 4.030289 2.945158 5.333247 6.200035 7.439812 37 C 5.395934 4.203633 6.638667 7.520486 8.712199 38 H 6.043753 4.903492 7.278037 8.016541 9.221229 39 H 5.654269 4.314681 6.736313 7.658143 8.746658 40 H 5.852271 4.768749 7.178413 8.155418 9.376625 41 H 4.133983 2.796328 4.978952 5.662719 6.699303 42 H 3.853210 3.875175 4.587288 4.415844 5.598033 21 22 23 24 25 21 C 0.000000 22 C 1.385034 0.000000 23 C 2.401333 1.377422 0.000000 24 H 3.386117 2.136706 1.094673 0.000000 25 H 2.163914 1.092766 2.122517 2.424163 0.000000 26 O 1.370415 2.442648 3.685112 4.574519 2.741885 27 C 2.389533 2.834377 4.209765 4.857782 2.552955 28 H 2.746942 2.840108 4.168370 4.670687 2.320716 29 H 2.699332 2.832416 4.124898 4.650897 2.402386 30 H 3.280374 3.911719 5.282460 5.957026 3.644476 31 H 2.139032 3.363508 3.829650 4.924237 4.286539 32 H 3.383973 3.838424 3.368803 4.281053 4.930677 33 H 4.800681 4.073843 2.748757 2.620173 4.769440 34 H 6.881779 6.412817 5.109425 5.073298 7.222911 35 H 5.369541 5.175239 4.209540 4.533843 6.043790 36 O 7.933945 7.260397 5.980024 5.676643 7.877194 37 C 9.140522 8.414358 7.170437 6.776391 8.945613 38 H 9.763901 9.152406 7.934559 7.644873 9.750405 39 H 9.046633 8.264339 7.099670 6.650683 8.700682 40 H 9.757950 8.942978 7.650012 7.146977 9.423879 41 H 7.138704 6.590421 5.530301 5.395632 7.192311 42 H 6.719738 6.819066 5.883511 6.344312 7.824270 26 27 28 29 30 26 O 0.000000 27 C 1.415705 0.000000 28 H 2.089427 1.104782 0.000000 29 H 2.087006 1.104891 1.817323 0.000000 30 H 2.025596 1.100798 1.788095 1.790858 0.000000 31 H 2.554332 3.960950 4.516575 4.396389 4.453283 32 H 4.481702 5.739524 6.081692 5.945167 6.500564 33 H 6.154116 6.873691 6.741233 6.869601 7.918312 34 H 8.235689 9.135711 9.199077 9.048843 10.128937 35 H 6.576962 7.490440 7.890271 7.211395 8.379509 36 O 9.248937 9.928986 10.078906 9.553136 10.945400 37 C 10.423314 11.021096 11.188743 10.550249 12.033141 38 H 11.030579 11.705366 11.943090 11.242029 12.685166 39 H 10.274872 10.761234 10.954887 10.193676 11.761469 40 H 11.067715 11.626532 11.702755 11.181796 12.668857 41 H 8.331212 8.965817 9.302944 8.452303 9.909266 42 H 7.873528 9.025159 9.420966 8.965126 9.826467 31 32 33 34 35 31 H 0.000000 32 H 2.445768 0.000000 33 H 5.394561 3.619410 0.000000 34 H 6.833363 4.479573 2.753482 0.000000 35 H 5.178827 3.279366 3.661098 3.102416 0.000000 36 O 8.203674 6.102231 4.262060 2.601998 3.348247 37 C 9.476019 7.443839 5.591323 3.947604 4.483602 38 H 9.896559 7.811731 6.345303 4.362955 4.756286 39 H 9.541600 7.701264 5.897239 4.676934 4.647504 40 H 10.187319 8.107512 5.846474 4.237792 5.350297 41 H 7.396503 5.650118 4.762899 3.783908 2.451584 42 H 5.843024 3.613097 4.682006 3.094258 2.401996 36 37 38 39 40 36 O 0.000000 37 C 1.418654 0.000000 38 H 2.090669 1.103714 0.000000 39 H 2.085898 1.105625 1.808983 0.000000 40 H 2.034998 1.101127 1.792825 1.793961 0.000000 41 H 2.056758 2.533324 2.892537 2.345220 3.547226 42 H 4.261115 5.374407 5.284023 5.936007 6.123383 41 42 41 H 0.000000 42 H 4.136920 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302211 -1.275110 -0.167202 2 8 0 -2.757231 -2.251699 -1.096688 3 1 0 -3.573439 -1.939295 -1.495126 4 6 0 -3.470623 -0.396843 0.397673 5 6 0 -4.550318 -1.221208 1.151516 6 8 0 -5.212849 -2.164865 0.324852 7 1 0 -4.634925 -2.924794 0.229905 8 1 0 -4.093261 -1.736543 2.017095 9 1 0 -5.337210 -0.544524 1.523958 10 1 0 -3.991097 0.089122 -0.449676 11 8 0 -3.022656 0.614905 1.338671 12 6 0 -2.088473 1.513124 0.713892 13 6 0 -0.907730 0.682022 0.243413 14 6 0 -1.322003 -0.308709 -0.827992 15 8 0 -0.046188 -0.806844 -1.185006 16 6 0 0.804994 0.347062 -1.189050 17 8 0 0.154246 1.360750 -0.396283 18 6 0 2.189306 0.030638 -0.664443 19 6 0 2.510187 -1.181724 -0.084090 20 6 0 3.780363 -1.420337 0.388199 21 6 0 4.774726 -0.463787 0.295618 22 6 0 4.448969 0.753830 -0.278499 23 6 0 3.177537 0.991437 -0.752099 24 1 0 2.947926 1.963638 -1.199773 25 1 0 5.188722 1.552777 -0.371165 26 8 0 6.006750 -0.786872 0.801355 27 6 0 6.989372 0.230336 0.864305 28 1 0 7.280153 0.572724 -0.145032 29 1 0 6.645050 1.080566 1.480208 30 1 0 7.872507 -0.216559 1.346086 31 1 0 4.014877 -2.385245 0.848871 32 1 0 1.755827 -1.965891 0.010649 33 1 0 0.869629 0.740003 -2.223835 34 1 0 -1.777545 0.187921 -1.704855 35 1 0 -0.496196 0.143950 1.120246 36 8 0 -2.659242 2.230569 -0.355562 37 6 0 -3.590419 3.213403 0.068142 38 1 0 -4.437071 2.757656 0.610046 39 1 0 -3.099321 3.971624 0.705582 40 1 0 -3.973693 3.707160 -0.838383 41 1 0 -1.728331 2.232919 1.478464 42 1 0 -1.797289 -1.819557 0.649731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6136964 0.1209998 0.1094147 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1908.4269147963 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 3.72D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009630 0.000585 0.000638 Ang= -1.11 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) = -1110.11271627 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0088 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 0.002385660 0.009553046 0.003755048 2 8 -0.009801631 -0.009124660 0.000205200 3 1 0.009957758 0.000686103 0.003150286 4 6 0.003053908 -0.015786505 0.003856126 5 6 -0.004437561 -0.002315690 -0.004616125 6 8 0.010720221 0.001772725 -0.000526213 7 1 -0.009410177 0.003192309 0.003969178 8 1 0.004338095 0.002944237 -0.002657522 9 1 -0.005769024 0.004179607 -0.001022221 10 1 -0.005235805 0.001257983 -0.002793724 11 8 -0.003574497 0.015612474 0.009280691 12 6 0.004444125 0.006377478 -0.017715514 13 6 0.005252663 0.004482959 0.002586814 14 6 -0.002362126 -0.013722877 -0.008753478 15 8 -0.007198928 0.006184138 0.001172541 16 6 -0.001244876 0.006227802 0.006870634 17 8 0.002324518 0.003744917 -0.004127187 18 6 0.014325143 -0.004647593 0.008916097 19 6 -0.000620646 -0.015557242 0.012497690 20 6 -0.022135941 -0.015728592 0.007738868 21 6 -0.008523295 0.002528024 -0.008357297 22 6 -0.001792383 0.020945571 -0.018933421 23 6 0.016476726 0.009777802 -0.002230284 24 1 -0.003772756 -0.002270600 0.000948783 25 1 -0.001313818 -0.003987630 0.003135314 26 8 0.001685152 -0.002976979 0.003346970 27 6 -0.003480292 0.002853415 -0.003422136 28 1 0.000992292 -0.003773988 -0.003168745 29 1 -0.001441926 0.003443885 0.003610618 30 1 0.004934837 -0.000848520 0.002831017 31 1 0.003204648 0.003815659 -0.002093022 32 1 0.001517138 0.004586370 -0.002502928 33 1 -0.000121125 -0.004408693 -0.004014797 34 1 -0.000459616 -0.006145288 -0.003449569 35 1 0.006788114 -0.002343864 0.003921214 36 8 -0.009128445 -0.002525892 0.000880183 37 6 0.007189661 -0.000078397 0.000024809 38 1 -0.001026452 0.003832446 -0.002854551 39 1 0.000502226 -0.002000551 0.003608224 40 1 -0.004673011 -0.002554783 -0.001719247 41 1 0.003034183 -0.009414986 0.007349976 42 1 0.004397263 0.002214380 0.001301700 ------------------------------------------------------------------- Cartesian Forces: Max 0.022135941 RMS 0.006870781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017264107 RMS 0.004130971 Search for a local minimum. Step number 2 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.57D-02 DEPred=-4.12D-02 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D-01 1.1425D+00 Trust test= 8.66D-01 RLast= 3.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00539 0.00633 0.01066 0.01276 Eigenvalues --- 0.01393 0.01439 0.01477 0.01487 0.01548 Eigenvalues --- 0.01558 0.01888 0.02016 0.02644 0.02792 Eigenvalues --- 0.02797 0.02813 0.02822 0.02836 0.02840 Eigenvalues --- 0.02846 0.02847 0.03366 0.04266 0.04492 Eigenvalues --- 0.04618 0.04720 0.04843 0.05155 0.05663 Eigenvalues --- 0.05734 0.05901 0.06402 0.06569 0.06653 Eigenvalues --- 0.07028 0.07440 0.07665 0.07817 0.08724 Eigenvalues --- 0.09657 0.10029 0.10095 0.10599 0.10666 Eigenvalues --- 0.11285 0.11740 0.13649 0.14003 0.14257 Eigenvalues --- 0.15753 0.15945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.17426 0.18571 Eigenvalues --- 0.19634 0.19773 0.20231 0.22000 0.22626 Eigenvalues --- 0.23240 0.23548 0.24192 0.24965 0.24998 Eigenvalues --- 0.24999 0.25038 0.27190 0.27757 0.28897 Eigenvalues --- 0.29136 0.30643 0.31068 0.31433 0.31500 Eigenvalues --- 0.31553 0.31670 0.31819 0.31876 0.31953 Eigenvalues --- 0.31977 0.31997 0.32024 0.32052 0.32058 Eigenvalues --- 0.32633 0.33189 0.33284 0.33424 0.33494 Eigenvalues --- 0.35764 0.36405 0.36902 0.38415 0.41959 Eigenvalues --- 0.42615 0.43010 0.43139 0.43351 0.43933 Eigenvalues --- 0.44084 0.49877 0.50023 0.50372 0.55726 Eigenvalues --- 0.56400 0.56515 0.56964 0.59033 0.59152 RFO step: Lambda=-1.72605984D-02 EMin= 2.33246101D-03 Quartic linear search produced a step of 0.53276. Iteration 1 RMS(Cart)= 0.09047631 RMS(Int)= 0.00232806 Iteration 2 RMS(Cart)= 0.00403529 RMS(Int)= 0.00061192 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00061191 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68894 0.00332 0.01213 -0.00050 0.01162 2.70056 R2 2.96128 -0.00747 0.01589 -0.05491 -0.03923 2.92205 R3 2.88540 -0.00107 0.00400 -0.01525 -0.01150 2.87390 R4 2.08620 -0.00506 -0.01374 -0.00963 -0.02337 2.06283 R5 1.81507 0.01041 0.01673 0.01007 0.02680 1.84187 R6 2.93583 -0.01115 0.00262 -0.05993 -0.05731 2.87852 R7 2.09159 -0.00457 -0.01416 -0.00723 -0.02139 2.07020 R8 2.74485 -0.00540 -0.00393 -0.02057 -0.02380 2.72105 R9 2.68102 0.00291 0.00878 0.00129 0.01007 2.69109 R10 2.09043 -0.00397 -0.00984 -0.00834 -0.01818 2.07226 R11 2.08369 -0.00605 -0.01477 -0.01307 -0.02784 2.05585 R12 1.81306 0.01038 0.01591 0.01076 0.02667 1.83973 R13 2.71874 -0.00724 -0.01120 -0.01163 -0.02257 2.69617 R14 2.86979 -0.00145 -0.00980 0.00297 -0.00657 2.86323 R15 2.66192 -0.00740 -0.01404 -0.01216 -0.02620 2.63573 R16 2.09783 -0.00692 -0.01496 -0.01753 -0.03249 2.06534 R17 2.86658 -0.00004 0.00705 -0.00067 0.00569 2.87228 R18 2.67092 0.00397 0.00756 0.00732 0.01513 2.68606 R19 2.09386 -0.00501 -0.01350 -0.00988 -0.02338 2.07048 R20 2.67468 0.00689 0.01045 0.01293 0.02339 2.69807 R21 2.08988 -0.00495 -0.01360 -0.00938 -0.02297 2.06690 R22 2.70965 -0.00087 -0.00022 -0.00505 -0.00551 2.70414 R23 2.72508 0.00547 0.00673 0.01203 0.01870 2.74379 R24 2.86071 -0.00129 -0.00338 -0.00278 -0.00617 2.85454 R25 2.09526 -0.00527 -0.01162 -0.01278 -0.02440 2.07086 R26 2.61138 0.01726 0.03848 0.00843 0.04684 2.65821 R27 2.60989 0.01662 0.03798 0.00726 0.04518 2.65506 R28 2.60024 0.01546 0.03415 0.00764 0.04179 2.64202 R29 2.06400 -0.00498 -0.00994 -0.01185 -0.02179 2.04222 R30 2.61324 0.01674 0.03593 0.01022 0.04622 2.65945 R31 2.06859 -0.00518 -0.00920 -0.01353 -0.02273 2.04586 R32 2.61733 0.01620 0.03732 0.00772 0.04512 2.66245 R33 2.58971 -0.00389 -0.00509 -0.00655 -0.01164 2.57807 R34 2.60295 0.01692 0.03552 0.01031 0.04584 2.64879 R35 2.06503 -0.00499 -0.00883 -0.01293 -0.02176 2.04327 R36 2.06863 -0.00449 -0.00901 -0.01073 -0.01974 2.04889 R37 2.67529 0.00111 0.00021 0.00353 0.00374 2.67903 R38 2.08774 -0.00432 -0.01121 -0.00859 -0.01980 2.06793 R39 2.08794 -0.00446 -0.01147 -0.00900 -0.02048 2.06746 R40 2.08021 -0.00551 -0.01454 -0.01069 -0.02522 2.05499 R41 2.68087 0.00234 0.00243 0.00557 0.00801 2.68887 R42 2.08572 -0.00450 -0.01160 -0.00899 -0.02059 2.06513 R43 2.08933 -0.00384 -0.01005 -0.00755 -0.01760 2.07173 R44 2.08083 -0.00549 -0.01412 -0.01100 -0.02511 2.05572 A1 1.96243 -0.00398 0.01714 -0.04629 -0.02910 1.93332 A2 1.93583 0.00960 0.01451 0.08370 0.09858 2.03442 A3 1.86624 -0.00150 -0.00660 -0.01030 -0.01776 1.84848 A4 1.85452 -0.00250 -0.00539 -0.01568 -0.02279 1.83173 A5 1.92909 0.00094 -0.00501 -0.00688 -0.01249 1.91661 A6 1.91641 -0.00248 -0.01453 -0.00331 -0.01796 1.89845 A7 1.89598 -0.00111 0.00411 -0.01352 -0.00942 1.88657 A8 1.97763 -0.00360 0.04314 -0.06433 -0.02068 1.95695 A9 1.89730 -0.00082 -0.00715 -0.01586 -0.02432 1.87298 A10 1.97574 0.00080 -0.01008 0.01463 0.00549 1.98122 A11 1.85214 0.00328 0.00319 0.04092 0.04376 1.89591 A12 1.84376 0.00239 -0.01864 0.03598 0.01678 1.86055 A13 1.91258 -0.00185 -0.00952 -0.00792 -0.01834 1.89424 A14 1.97659 -0.00862 0.02851 -0.07924 -0.05065 1.92594 A15 1.91743 -0.00022 -0.01318 -0.00016 -0.01358 1.90384 A16 1.91157 -0.00076 -0.01518 -0.00824 -0.02340 1.88817 A17 1.91667 0.00619 0.01730 0.04505 0.06180 1.97847 A18 1.84600 0.00467 -0.01339 0.05201 0.03787 1.88387 A19 1.89279 -0.00089 -0.00434 -0.00572 -0.01185 1.88093 A20 1.87884 -0.00048 0.00366 -0.00768 -0.00402 1.87482 A21 1.93243 0.00908 0.04656 0.05084 0.09806 2.03049 A22 1.87310 -0.00559 -0.02133 -0.03151 -0.05315 1.81994 A23 1.96555 0.00238 0.00646 0.00248 0.00666 1.97221 A24 1.89270 -0.00233 -0.00796 -0.05810 -0.06320 1.82950 A25 1.93753 -0.00290 -0.01001 -0.01577 -0.02634 1.91119 A26 1.89229 0.00800 0.03053 0.06894 0.09772 1.99001 A27 1.90086 0.00068 0.00363 0.03504 0.03714 1.93801 A28 1.94326 0.00091 0.01173 0.00551 0.01736 1.96061 A29 2.05060 0.00011 -0.00375 0.02029 0.01573 2.06633 A30 1.88533 -0.00072 -0.00906 -0.03247 -0.04236 1.84297 A31 1.77130 0.00179 0.01108 0.00780 0.01796 1.78926 A32 1.92112 -0.00370 -0.01829 -0.02957 -0.04856 1.87256 A33 1.88840 0.00139 0.00792 0.02831 0.03741 1.92581 A34 1.85775 0.00303 0.01883 0.03602 0.05413 1.91188 A35 2.05451 -0.00130 -0.00203 0.00363 0.00000 2.05451 A36 1.94220 -0.00040 -0.00747 -0.03012 -0.03694 1.90527 A37 1.73336 0.00102 0.00126 0.02238 0.02268 1.75604 A38 1.95974 -0.00308 -0.01182 -0.03561 -0.04663 1.91311 A39 1.90641 0.00067 0.00187 0.00715 0.00931 1.91572 A40 1.82613 -0.00042 -0.00073 0.00909 0.00775 1.83389 A41 1.87157 0.00194 0.01144 0.00289 0.01380 1.88537 A42 1.95373 -0.00518 -0.01980 -0.01762 -0.03725 1.91648 A43 1.89910 0.00224 0.00943 0.01625 0.02617 1.92527 A44 1.94881 0.00222 0.00355 0.00678 0.01070 1.95952 A45 1.86529 -0.00282 -0.00876 -0.01976 -0.02854 1.83675 A46 1.92217 0.00172 0.00480 0.01143 0.01636 1.93854 A47 1.82380 -0.00146 -0.00766 0.01269 0.00459 1.82840 A48 2.14273 -0.00152 -0.00547 -0.00356 -0.00896 2.13377 A49 2.07936 -0.00052 -0.00240 -0.00087 -0.00321 2.07615 A50 2.06104 0.00204 0.00787 0.00443 0.01218 2.07322 A51 2.10673 -0.00004 -0.00048 0.00071 0.00014 2.10687 A52 2.10126 -0.00213 -0.00470 -0.01372 -0.01840 2.08285 A53 2.07519 0.00217 0.00519 0.01305 0.01826 2.09345 A54 2.11862 -0.00403 -0.01280 -0.01223 -0.02497 2.09366 A55 2.08871 0.00361 0.00998 0.01615 0.02610 2.11481 A56 2.07585 0.00042 0.00282 -0.00392 -0.00113 2.07472 A57 2.05639 0.00645 0.01949 0.01901 0.03850 2.09489 A58 2.04729 -0.00542 -0.01543 -0.01619 -0.03184 2.01544 A59 2.17935 -0.00101 -0.00396 -0.00237 -0.00656 2.17279 A60 2.10746 -0.00439 -0.01171 -0.01499 -0.02661 2.08085 A61 2.11610 0.00054 0.00156 -0.00230 -0.00079 2.11532 A62 2.05962 0.00384 0.01015 0.01729 0.02739 2.08701 A63 2.11607 -0.00003 -0.00234 0.00318 0.00079 2.11686 A64 2.08715 0.00039 0.00316 -0.00041 0.00277 2.08993 A65 2.07994 -0.00036 -0.00082 -0.00278 -0.00358 2.07636 A66 2.06123 -0.00020 -0.00501 0.00372 -0.00130 2.05993 A67 1.94415 0.00178 0.01012 0.00381 0.01397 1.95812 A68 1.94056 0.00161 0.00892 0.00363 0.01258 1.95314 A69 1.85939 -0.00235 -0.01223 -0.00550 -0.01762 1.84177 A70 1.93137 -0.00322 -0.01150 -0.02026 -0.03178 1.89959 A71 1.89074 0.00104 0.00193 0.00931 0.01134 1.90208 A72 1.89489 0.00118 0.00242 0.01015 0.01266 1.90755 A73 1.97367 0.00178 -0.00115 0.01118 0.01003 1.98370 A74 1.94344 0.00131 0.00740 0.00342 0.01084 1.95428 A75 1.93451 0.00085 0.00535 0.00055 0.00592 1.94043 A76 1.86841 -0.00142 -0.00745 -0.00300 -0.01042 1.85800 A77 1.91860 -0.00216 -0.00804 -0.01350 -0.02155 1.89705 A78 1.89902 0.00097 0.00211 0.00890 0.01104 1.91006 A79 1.89837 0.00048 0.00052 0.00425 0.00479 1.90316 D1 0.45089 0.00154 0.00619 0.03915 0.04465 0.49553 D2 -1.62289 0.00080 -0.00716 0.03271 0.02621 -1.59668 D3 2.57120 -0.00073 0.00609 -0.00453 0.00158 2.57278 D4 1.05254 -0.00315 0.01350 -0.03765 -0.02389 1.02865 D5 -1.00200 -0.00451 -0.01099 -0.03898 -0.04984 -1.05184 D6 -3.13156 -0.00209 0.01387 -0.02727 -0.01319 3.13844 D7 -3.10981 0.00468 0.03761 0.02776 0.06496 -3.04485 D8 1.11884 0.00332 0.01312 0.02642 0.03901 1.15786 D9 -1.01071 0.00574 0.03798 0.03814 0.07566 -0.93506 D10 -1.03151 0.00074 0.01387 0.01080 0.02452 -1.00699 D11 -3.08604 -0.00061 -0.01062 0.00947 -0.00143 -3.08748 D12 1.06758 0.00181 0.01424 0.02119 0.03521 1.10280 D13 3.13936 -0.00284 0.00971 -0.03401 -0.02444 3.11492 D14 -1.22011 -0.00022 0.02267 0.01963 0.04208 -1.17802 D15 0.99903 -0.00079 0.01629 0.00436 0.02099 1.02002 D16 1.00160 -0.00204 -0.01595 -0.01673 -0.03254 0.96907 D17 2.92532 0.00058 -0.00299 0.03691 0.03398 2.95930 D18 -1.13873 0.00001 -0.00937 0.02164 0.01290 -1.12584 D19 -1.08499 -0.00038 0.00163 0.00233 0.00379 -1.08120 D20 0.83873 0.00225 0.01459 0.05597 0.07031 0.90904 D21 3.05786 0.00168 0.00820 0.04071 0.04923 3.10708 D22 -1.08921 -0.00043 -0.02944 0.00906 -0.02003 -1.10924 D23 1.06097 0.00131 0.00295 0.01108 0.01410 1.07508 D24 3.13823 -0.00037 -0.02091 -0.00104 -0.02162 3.11661 D25 0.99145 -0.00135 -0.01317 -0.02044 -0.03372 0.95772 D26 -3.14156 0.00039 0.01922 -0.01842 0.00041 -3.14115 D27 -1.06430 -0.00129 -0.00464 -0.03053 -0.03532 -1.09962 D28 3.02142 -0.00086 -0.03142 0.00577 -0.02558 2.99583 D29 -1.11159 0.00088 0.00097 0.00779 0.00855 -1.10304 D30 0.96567 -0.00080 -0.02289 -0.00433 -0.02718 0.93849 D31 1.04676 0.00038 -0.00900 -0.00370 -0.01437 1.03239 D32 -3.06268 -0.00194 0.02583 -0.04979 -0.02493 -3.08761 D33 -1.07423 0.00223 0.01482 0.01241 0.02583 -1.04840 D34 1.37999 -0.00114 0.00289 -0.06173 -0.05847 1.32152 D35 -0.77061 0.00064 -0.01119 -0.03886 -0.04908 -0.81969 D36 -2.80960 -0.00395 -0.00770 -0.08305 -0.09208 -2.90168 D37 -1.04591 0.00220 0.00829 0.02855 0.03550 -1.01042 D38 1.09155 -0.00379 -0.01536 -0.01149 -0.02796 1.06359 D39 -3.08674 -0.00301 -0.01207 -0.00552 -0.02015 -3.10689 D40 1.12087 -0.00503 -0.02640 -0.05029 -0.07550 1.04537 D41 -3.13107 -0.00188 -0.00548 -0.02162 -0.02567 3.12644 D42 -0.99044 -0.00054 -0.00515 0.00402 0.00020 -0.99024 D43 -1.03389 -0.00244 -0.01285 -0.02248 -0.03584 -1.06973 D44 0.99735 0.00071 0.00808 0.00620 0.01398 1.01134 D45 3.13798 0.00205 0.00840 0.03184 0.03986 -3.10534 D46 -3.12121 -0.00659 -0.03043 -0.09954 -0.13168 3.03029 D47 -1.08998 -0.00344 -0.00950 -0.07086 -0.08185 -1.17182 D48 1.05066 -0.00210 -0.00918 -0.04522 -0.05598 0.99468 D49 1.24206 0.00225 0.00993 0.00108 0.01135 1.25341 D50 -2.94034 -0.00534 -0.02043 -0.04883 -0.06914 -3.00948 D51 -0.85814 0.00319 0.01335 0.04868 0.06158 -0.79656 D52 -1.11925 -0.00070 0.00015 0.00600 0.00745 -1.11180 D53 3.02297 -0.00089 -0.00508 -0.02206 -0.02720 2.99577 D54 1.01001 -0.00104 -0.00341 -0.02875 -0.03171 0.97830 D55 2.96812 -0.00245 -0.00798 -0.02615 -0.03346 2.93466 D56 0.82715 -0.00263 -0.01321 -0.05421 -0.06811 0.75904 D57 -1.18581 -0.00278 -0.01153 -0.06090 -0.07262 -1.25843 D58 0.97098 -0.00346 -0.01562 -0.05058 -0.06497 0.90600 D59 -1.16999 -0.00365 -0.02085 -0.07864 -0.09962 -1.26961 D60 3.10023 -0.00380 -0.01918 -0.08533 -0.10413 2.99610 D61 -2.73946 -0.00026 -0.00683 0.01446 0.00740 -2.73206 D62 -0.61668 0.00227 0.01382 0.03848 0.05283 -0.56386 D63 1.40467 -0.00051 0.00143 0.01985 0.02143 1.42610 D64 -2.69939 -0.00169 -0.01006 -0.01618 -0.02528 -2.72467 D65 -0.70599 0.00208 0.01253 0.04324 0.05606 -0.64993 D66 1.34753 -0.00064 0.00057 0.01668 0.01806 1.36559 D67 0.35142 -0.00110 -0.00192 -0.02595 -0.02772 0.32370 D68 2.49450 -0.00027 -0.00193 -0.02660 -0.02861 2.46589 D69 -1.66022 0.00006 -0.00214 -0.01253 -0.01497 -1.67518 D70 0.19087 -0.00173 -0.00915 -0.01015 -0.01964 0.17122 D71 -1.95525 0.00202 0.00553 0.00559 0.01080 -1.94445 D72 2.22491 0.00042 0.00312 0.00025 0.00293 2.22785 D73 -0.14643 0.00008 -0.00019 0.00855 0.00861 -0.13783 D74 3.00689 0.00004 -0.00053 0.00743 0.00719 3.01408 D75 1.95215 0.00052 0.00329 0.00476 0.00774 1.95990 D76 -1.17771 0.00047 0.00295 0.00363 0.00632 -1.17139 D77 -2.26163 -0.00047 -0.00227 -0.00817 -0.01044 -2.27207 D78 0.89170 -0.00052 -0.00261 -0.00930 -0.01186 0.87983 D79 -3.13268 0.00019 0.00101 0.00502 0.00605 -3.12662 D80 0.00444 0.00050 0.00227 0.01352 0.01565 0.02009 D81 -0.00270 0.00022 0.00128 0.00611 0.00737 0.00467 D82 3.13441 0.00053 0.00254 0.01460 0.01697 -3.13180 D83 3.13211 -0.00028 -0.00145 -0.00710 -0.00859 3.12352 D84 -0.00233 -0.00019 -0.00102 -0.00483 -0.00587 -0.00821 D85 0.00170 -0.00030 -0.00168 -0.00813 -0.00982 -0.00812 D86 -3.13274 -0.00022 -0.00126 -0.00586 -0.00711 -3.13985 D87 -0.00362 0.00014 0.00068 0.00337 0.00393 0.00032 D88 3.13692 0.00024 0.00106 0.00627 0.00726 -3.13901 D89 -3.14080 -0.00016 -0.00053 -0.00493 -0.00563 3.13676 D90 -0.00026 -0.00006 -0.00015 -0.00203 -0.00231 -0.00257 D91 0.01066 -0.00036 -0.00202 -0.01053 -0.01269 -0.00203 D92 3.13383 0.00054 0.00282 0.01486 0.01758 -3.13178 D93 -3.12988 -0.00046 -0.00241 -0.01342 -0.01595 3.13735 D94 -0.00672 0.00043 0.00243 0.01197 0.01432 0.00760 D95 -0.01160 0.00028 0.00161 0.00851 0.01029 -0.00131 D96 3.13131 0.00038 0.00213 0.01141 0.01375 -3.13812 D97 -3.13324 -0.00064 -0.00347 -0.01886 -0.02264 3.12731 D98 0.00968 -0.00054 -0.00295 -0.01595 -0.01918 -0.00950 D99 -3.00997 -0.00154 -0.00732 -0.04917 -0.05605 -3.06602 D100 0.11176 -0.00049 -0.00173 -0.02157 -0.02375 0.08801 D101 0.00562 0.00002 0.00012 0.00069 0.00085 0.00647 D102 3.14009 -0.00006 -0.00029 -0.00156 -0.00182 3.13827 D103 -3.13726 -0.00008 -0.00039 -0.00214 -0.00257 -3.13982 D104 -0.00279 -0.00016 -0.00080 -0.00439 -0.00524 -0.00802 D105 -1.13678 0.00074 -0.00003 0.00640 0.00627 -1.13051 D106 1.02625 -0.00096 -0.00124 -0.01447 -0.01562 1.01063 D107 3.08784 -0.00008 -0.00066 -0.00358 -0.00423 3.08361 D108 -1.06518 0.00071 0.00112 0.00641 0.00749 -1.05768 D109 1.07648 -0.00053 -0.00028 -0.00812 -0.00837 1.06811 D110 -3.13884 -0.00033 -0.00111 -0.00448 -0.00559 3.13876 Item Value Threshold Converged? Maximum Force 0.017264 0.000450 NO RMS Force 0.004131 0.000300 NO Maximum Displacement 0.321855 0.001800 NO RMS Displacement 0.090116 0.001200 NO Predicted change in Energy=-1.095303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056562 0.055138 0.034416 2 8 0 -0.138199 -0.039725 1.458000 3 1 0 0.769362 -0.078136 1.811338 4 6 0 1.233411 -0.619429 -0.487049 5 6 0 1.307172 -2.091295 -0.101748 6 8 0 1.370302 -2.229960 1.314141 7 1 0 0.476416 -2.065902 1.663189 8 1 0 0.461059 -2.622937 -0.553369 9 1 0 2.221610 -2.506360 -0.520160 10 1 0 2.081679 -0.095847 -0.032701 11 8 0 1.373558 -0.561481 -1.918956 12 6 0 1.402043 0.741285 -2.499997 13 6 0 0.094993 1.372719 -2.065711 14 6 0 -0.031121 1.457521 -0.553384 15 8 0 -1.212607 2.249896 -0.432040 16 6 0 -1.132573 3.202815 -1.496565 17 8 0 -0.179437 2.706577 -2.473007 18 6 0 -2.503153 3.419808 -2.093401 19 6 0 -3.612270 2.633528 -1.732380 20 6 0 -4.862831 2.850909 -2.318487 21 6 0 -5.021046 3.865308 -3.281046 22 6 0 -3.920575 4.662980 -3.652134 23 6 0 -2.675310 4.433350 -3.051064 24 1 0 -1.830564 5.047593 -3.342016 25 1 0 -4.021475 5.449513 -4.387181 26 8 0 -6.281404 4.005539 -3.784069 27 6 0 -6.482444 4.947446 -4.824365 28 1 0 -6.297755 5.974130 -4.493744 29 1 0 -5.851432 4.737119 -5.693009 30 1 0 -7.527821 4.849684 -5.107526 31 1 0 -5.721876 2.251747 -2.044412 32 1 0 -3.492012 1.857470 -0.989970 33 1 0 -0.707742 4.145066 -1.132459 34 1 0 0.823759 2.003092 -0.143702 35 1 0 -0.690904 0.696805 -2.420619 36 8 0 2.467912 1.517571 -2.045384 37 6 0 3.732587 1.100593 -2.546728 38 1 0 3.971612 0.075805 -2.251896 39 1 0 3.767110 1.168688 -3.640379 40 1 0 4.470334 1.779966 -2.125334 41 1 0 1.475395 0.565873 -3.576266 42 1 0 -0.931440 -0.471603 -0.351245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429075 0.000000 3 H 1.964017 0.974674 0.000000 4 C 1.546284 2.449609 2.406433 0.000000 5 C 2.546661 2.954801 2.828771 1.523249 0.000000 6 O 2.982500 2.663344 2.288816 2.420090 1.424063 7 H 2.726863 2.127263 2.014692 2.699787 1.950847 8 H 2.790252 3.328318 3.487536 2.148248 1.096591 9 H 3.472592 3.945391 3.666222 2.130292 1.087909 10 H 2.144615 2.674546 2.263398 1.095504 2.141597 11 O 2.498224 3.736505 3.809694 1.439915 2.376338 12 C 3.003594 4.318341 4.433887 2.435557 3.712695 13 C 2.483852 3.803408 4.194194 2.785107 4.162441 14 C 1.520801 2.509756 2.931028 2.432521 3.819568 15 O 2.524081 3.157367 3.792187 3.770816 5.030340 16 C 3.661909 4.498033 5.032317 4.607228 5.993786 17 O 3.651356 4.795487 5.197159 4.123407 5.554498 18 C 4.672731 5.493070 6.179963 5.732164 6.989815 19 C 4.734208 5.421621 6.253779 5.967679 7.013118 20 C 6.037609 6.703714 7.573398 7.249937 8.210253 21 C 7.082075 7.845383 8.660944 8.187644 9.253940 22 C 7.053613 7.907925 8.621091 8.030266 9.249584 23 C 5.962111 6.839371 7.474103 6.883520 8.193267 24 H 6.282673 7.196184 7.719441 7.046553 8.444432 25 H 8.023112 8.909416 9.587943 8.925071 10.179547 26 O 8.302720 9.032298 9.884244 9.419825 10.407562 27 C 9.425199 10.226897 11.039824 10.456424 11.511954 28 H 9.720657 10.465650 11.239578 10.781793 11.923741 29 H 9.397067 10.324544 11.105711 10.295126 11.363760 30 H 10.258993 11.028099 11.874230 11.314556 12.300085 31 H 6.422024 6.978193 7.901350 7.684077 8.487843 32 H 4.012491 4.565081 5.454649 5.358878 6.278045 33 H 4.302691 4.954527 5.355671 5.185079 6.634338 34 H 2.145045 2.768377 2.855985 2.676437 4.123039 35 H 2.615592 3.986433 4.543388 3.028886 4.140407 36 O 3.582911 4.635805 4.506180 2.918762 4.260158 37 C 4.702438 5.685169 5.400263 3.666965 4.695605 38 H 4.631829 5.537799 5.175710 3.331033 4.051999 39 H 5.418910 6.534920 6.345257 4.422724 5.403767 40 H 5.303993 6.114747 5.713766 4.349568 5.393250 41 H 3.955346 5.321115 5.471700 3.317643 4.377340 42 H 1.091605 2.022156 2.779264 2.174137 2.774353 6 7 8 9 10 6 O 0.000000 7 H 0.973541 0.000000 8 H 2.113942 2.285532 0.000000 9 H 2.041026 2.829615 1.764719 0.000000 10 H 2.621922 3.055164 3.046914 2.463284 0.000000 11 O 3.638234 3.987469 2.635732 2.541334 2.067900 12 C 4.834972 5.105801 3.999100 3.890841 2.692629 13 C 5.101873 5.086678 4.287942 4.685988 3.199490 14 C 4.364533 4.193484 4.110034 4.559414 2.673572 15 O 5.457992 5.086148 5.153677 5.867162 4.063780 16 C 6.609046 6.350770 6.112992 6.693175 4.832752 17 O 6.411987 6.349396 5.700786 6.062454 4.349865 18 C 7.650809 7.285796 6.904565 7.740668 6.134085 19 C 7.600055 7.094497 6.753703 7.869059 6.539071 20 C 8.824011 8.278668 7.837247 9.062209 7.882539 21 C 9.955770 9.478756 8.921380 10.033779 8.757351 22 C 10.008491 9.636600 9.049069 9.946615 8.471942 23 C 8.934299 8.625419 8.115817 8.862555 7.228630 24 H 9.213475 8.998669 8.477330 9.024699 7.260316 25 H 10.979555 10.645161 9.997783 10.827090 9.325288 26 O 11.109536 10.592599 9.991743 11.196391 10.041678 27 C 12.282590 11.819523 11.124942 12.241158 11.033542 28 H 12.642694 12.183568 11.624013 12.660476 11.267672 29 H 12.239027 11.850587 10.974237 12.016670 10.878001 30 H 13.058934 12.559288 11.849161 13.046330 11.939624 31 H 9.036845 8.414703 8.013391 9.384130 8.393667 32 H 6.757078 6.179039 5.990946 7.204805 5.983130 33 H 7.137582 6.913321 6.892555 7.293661 5.193812 34 H 4.510293 4.465671 4.658275 4.736124 2.449537 35 H 5.173293 5.066821 3.979237 4.728081 3.744018 36 O 5.151228 5.528187 4.837083 4.310336 2.608293 37 C 5.619545 6.192959 5.342382 4.404559 3.236866 38 H 4.979958 5.668439 4.742592 3.567771 2.919955 39 H 6.468599 7.029871 5.902205 5.062639 4.177927 40 H 6.125332 6.715281 6.158808 5.099601 3.688287 41 H 5.634164 5.947780 4.509466 4.397185 3.655449 42 H 3.341159 2.929470 2.570631 3.756394 3.053121 11 12 13 14 15 11 O 0.000000 12 C 1.426751 0.000000 13 C 2.323229 1.515155 0.000000 14 C 2.813233 2.521162 1.519944 0.000000 15 O 4.099147 3.659065 2.268951 1.427758 0.000000 16 C 4.541919 3.672912 2.275982 2.269105 1.430970 17 O 3.660460 2.522733 1.421401 2.295015 2.332712 18 C 5.559674 4.752932 3.307824 3.511861 2.407140 19 C 5.924641 5.414162 3.929955 3.949386 2.756164 20 C 7.120153 6.613026 5.179668 5.329404 4.152594 21 C 7.895740 7.185098 5.819269 6.175511 5.023007 22 C 7.637195 6.710989 5.428383 5.916509 4.850265 23 C 6.528655 5.528095 4.244168 4.699543 3.710291 24 H 6.614620 5.450049 4.340671 4.889078 4.083741 25 H 8.445742 7.425861 6.241376 6.823263 5.811232 26 O 9.106852 8.446274 7.109355 7.483031 6.325431 27 C 10.025290 9.233613 7.978190 8.487663 7.371599 28 H 10.401575 9.520744 8.242302 8.671614 7.498405 29 H 9.722094 8.875523 7.735402 8.428970 7.441960 30 H 10.894137 10.169593 8.913429 9.404653 8.276533 31 H 7.633818 7.296525 5.882950 5.936215 4.788867 32 H 5.512540 5.241929 3.776083 3.511172 2.379279 33 H 5.205955 4.231676 3.033357 2.831262 2.082582 34 H 3.167150 2.734721 2.150021 1.093758 2.071434 35 H 2.469201 2.094924 1.095652 2.121455 2.576570 36 O 2.352882 1.394766 2.377424 2.911157 4.084777 37 C 2.953236 2.358542 3.679337 4.273910 5.499795 38 H 2.695713 2.665916 4.092045 4.562451 5.908865 39 H 3.418461 2.660205 4.000707 4.903012 6.021631 40 H 3.887800 3.260926 4.394658 4.778922 5.948437 41 H 2.006981 1.092933 2.199611 3.493199 4.466256 42 H 2.789052 3.396082 2.719279 2.138447 2.737178 16 17 18 19 20 16 C 0.000000 17 O 1.451950 0.000000 18 C 1.510559 2.460174 0.000000 19 C 2.555111 3.512578 1.406666 0.000000 20 C 3.835912 4.688165 2.437702 1.398099 0.000000 21 C 4.329376 5.043487 2.819354 2.429053 1.407322 22 C 3.814645 4.383374 2.446265 2.810548 2.439275 23 C 2.512115 3.089544 1.405000 2.419954 2.797506 24 H 2.701127 2.993619 2.158958 3.404866 3.881711 25 H 4.663589 5.094017 3.418542 3.891681 3.426385 26 O 5.691002 6.374966 4.180505 3.635398 2.343810 27 C 6.537515 7.090717 5.062272 4.811702 3.646646 28 H 6.583492 7.224548 5.165773 5.098684 4.067585 29 H 6.498605 6.831035 5.089544 5.012537 3.990303 30 H 7.526647 8.095205 6.031317 5.624455 4.344652 31 H 4.718726 5.577562 3.424463 2.166463 1.082622 32 H 2.762887 3.727404 2.153208 1.080695 2.151982 33 H 1.095852 2.036032 2.161692 3.328804 4.510685 34 H 2.663984 2.631912 4.108133 4.753914 6.147016 35 H 2.707219 2.074494 3.287258 3.571967 4.696336 36 O 4.013071 2.933437 5.322809 6.189664 7.456016 37 C 5.402958 4.229485 6.668486 7.547182 8.774788 38 H 6.033359 4.919458 7.289038 8.020419 9.260294 39 H 5.721932 4.393528 6.839363 7.761537 8.891184 40 H 5.814844 4.753930 7.163772 8.137042 9.396393 41 H 4.252072 2.922030 5.115924 5.793051 6.853941 42 H 3.854032 3.894639 4.544059 4.328536 5.510442 21 22 23 24 25 21 C 0.000000 22 C 1.408908 0.000000 23 C 2.424467 1.401678 0.000000 24 H 3.403041 2.147614 1.084225 0.000000 25 H 2.175403 1.081253 2.151733 2.460488 0.000000 26 O 1.364258 2.454211 3.704623 4.592523 2.748833 27 C 2.385065 2.831645 4.231212 4.883377 2.549425 28 H 2.747317 2.842253 4.192545 4.705395 2.338382 29 H 2.695767 2.810494 4.142451 4.668077 2.358270 30 H 3.254066 3.894258 5.286703 5.967825 3.629484 31 H 2.150351 3.412258 3.879988 4.964156 4.313425 32 H 3.408576 3.891231 3.398569 4.297606 4.972338 33 H 4.826933 4.115738 2.763237 2.637693 4.824481 34 H 6.890031 6.472466 5.157751 5.152051 7.304877 35 H 5.434140 5.260984 4.277511 4.590986 6.127666 36 O 7.945012 7.299864 5.997157 5.711322 7.940801 37 C 9.209178 8.513719 7.240357 6.867309 9.078867 38 H 9.812614 9.235230 7.988020 7.718309 9.865375 39 H 9.199596 8.444568 7.246385 6.816808 8.918813 40 H 9.786246 9.002791 7.678389 7.201320 9.523253 41 H 7.292268 6.775584 5.697506 5.574051 7.397506 42 H 6.642094 6.796672 5.864186 6.341503 7.803634 26 27 28 29 30 26 O 0.000000 27 C 1.417681 0.000000 28 H 2.092667 1.094304 0.000000 29 H 2.089052 1.094055 1.779786 0.000000 30 H 2.004414 1.087452 1.775999 1.779253 0.000000 31 H 2.532837 3.946314 4.492994 4.416574 4.403792 32 H 4.494652 5.761356 6.090609 5.998152 6.495796 33 H 6.173833 6.900809 6.774360 6.899760 7.925347 34 H 8.230760 9.162883 9.241643 9.100983 10.123810 35 H 6.637801 7.575478 7.974006 7.325553 8.438560 36 O 9.260861 9.979762 10.133721 9.637538 10.972437 37 C 10.499987 11.150460 11.320335 10.722724 12.141258 38 H 11.086691 11.816843 12.053051 11.404443 12.774252 39 H 10.442270 10.987911 11.185795 10.462473 11.969867 40 H 11.104254 11.716699 11.796275 11.314235 12.738617 41 H 8.487780 9.169685 9.513825 8.692657 10.087303 42 H 7.775037 8.954805 9.354416 8.937089 9.718567 31 32 33 34 35 31 H 0.000000 32 H 2.497919 0.000000 33 H 5.436714 3.606322 0.000000 34 H 6.820548 4.400370 2.812684 0.000000 35 H 5.279210 3.352626 3.681052 3.030667 0.000000 36 O 8.222630 6.062188 4.221604 2.560345 3.285206 37 C 9.537523 7.429077 5.566461 3.879474 4.443672 38 H 9.936876 7.776405 6.301459 4.250635 4.706716 39 H 9.683026 7.758476 5.930665 4.646106 4.645899 40 H 10.203444 8.043259 5.778579 4.156219 5.281932 41 H 7.549136 5.747371 4.852721 3.777926 2.458763 42 H 5.764697 3.519812 4.687641 3.041038 2.388586 36 37 38 39 40 36 O 0.000000 37 C 1.422891 0.000000 38 H 2.093431 1.092818 0.000000 39 H 2.086539 1.096313 1.778793 0.000000 40 H 2.021122 1.087838 1.780142 1.778636 0.000000 41 H 2.057771 2.537871 2.867966 2.370540 3.542441 42 H 4.287483 5.389349 5.286970 5.965344 6.115236 41 42 41 H 0.000000 42 H 4.155715 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265942 -1.293276 -0.198971 2 8 0 -2.750087 -2.306388 -1.082976 3 1 0 -3.589773 -1.995851 -1.468312 4 6 0 -3.437350 -0.472188 0.388067 5 6 0 -4.421684 -1.345033 1.155866 6 8 0 -5.037783 -2.284342 0.280608 7 1 0 -4.385359 -2.983276 0.097260 8 1 0 -3.902277 -1.813522 2.000406 9 1 0 -5.201064 -0.702778 1.560366 10 1 0 -3.963705 -0.007805 -0.453020 11 8 0 -3.015081 0.565388 1.292767 12 6 0 -2.132190 1.550532 0.758338 13 6 0 -0.940594 0.755705 0.264332 14 6 0 -1.324650 -0.260347 -0.798856 15 8 0 -0.033618 -0.702815 -1.218319 16 6 0 0.789421 0.467334 -1.186180 17 8 0 0.130866 1.457020 -0.352523 18 6 0 2.165237 0.111499 -0.674026 19 6 0 2.466119 -1.159106 -0.150819 20 6 0 3.746372 -1.448126 0.330948 21 6 0 4.749765 -0.461969 0.295564 22 6 0 4.465161 0.815020 -0.227238 23 6 0 3.177155 1.085556 -0.709476 24 1 0 2.961850 2.070620 -1.108019 25 1 0 5.222531 1.585707 -0.266482 26 8 0 5.967007 -0.845756 0.777466 27 6 0 6.991215 0.131433 0.854414 28 1 0 7.288076 0.497697 -0.133120 29 1 0 6.696318 0.983965 1.473429 30 1 0 7.838731 -0.370835 1.314845 31 1 0 3.986648 -2.424194 0.732981 32 1 0 1.696988 -1.917924 -0.127683 33 1 0 0.844945 0.920784 -2.182269 34 1 0 -1.828669 0.246949 -1.626457 35 1 0 -0.578825 0.196048 1.134022 36 8 0 -2.689246 2.263006 -0.303472 37 6 0 -3.709366 3.172676 0.092093 38 1 0 -4.547874 2.662830 0.572940 39 1 0 -3.318387 3.931531 0.779971 40 1 0 -4.055493 3.661426 -0.816043 41 1 0 -1.908337 2.211263 1.599663 42 1 0 -1.744798 -1.819795 0.602770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5978050 0.1226036 0.1099627 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1909.5846117943 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.41D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999892 -0.014139 -0.000547 -0.004007 Ang= -1.69 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) = -1110.11946950 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001086575 0.002111795 -0.002612011 2 8 -0.000747173 0.005041718 -0.000975105 3 1 -0.002235782 0.003105902 -0.001483591 4 6 0.000777208 0.001386493 -0.005696414 5 6 0.000367787 0.003802499 0.002118490 6 8 0.000394767 -0.008402874 -0.000644046 7 1 0.002202907 0.000495452 -0.002412032 8 1 -0.001606573 -0.002646092 0.001577931 9 1 0.003382469 -0.003153906 0.000472011 10 1 0.002986684 0.000651765 0.002284242 11 8 0.000811225 -0.007244699 0.001002473 12 6 0.000373765 0.004061941 0.009921765 13 6 -0.005950646 0.003667227 -0.003589932 14 6 0.000133222 0.001554535 0.004216425 15 8 0.005861685 0.000114312 -0.002486024 16 6 -0.004153267 -0.001651022 0.001191379 17 8 -0.000118675 -0.005098732 0.004012692 18 6 -0.004949548 0.002730363 -0.004508415 19 6 -0.002695373 0.005587327 -0.006666895 20 6 0.009769245 0.004736328 -0.000941914 21 6 0.003998340 -0.000269254 0.002631817 22 6 0.000876311 -0.007030474 0.006249712 23 6 -0.006927336 -0.005513820 0.002707293 24 1 0.001853740 0.001083843 -0.000359169 25 1 -0.000280414 0.001221055 -0.001124440 26 8 0.001172386 0.000347138 -0.001229801 27 6 -0.001579224 -0.000795478 0.000764777 28 1 0.000782853 0.002077985 0.001889145 29 1 0.001677883 -0.001270973 -0.001764907 30 1 -0.002779320 0.000132490 -0.001270069 31 1 -0.001718410 -0.000712870 0.000208965 32 1 0.000456640 -0.001325312 0.001668982 33 1 0.000762589 0.001531141 0.001218910 34 1 0.002762944 0.002515623 0.002138299 35 1 -0.002900370 -0.001084955 -0.003687869 36 8 0.001642817 -0.000243226 -0.001746732 37 6 -0.000303321 0.001088352 0.000315944 38 1 -0.000181114 -0.002394055 0.001252416 39 1 -0.000562669 0.000413288 -0.002190374 40 1 0.002107995 0.001729497 0.000986545 41 1 -0.001192640 -0.000478904 -0.002626601 42 1 -0.003187032 -0.001871423 -0.000813869 ------------------------------------------------------------------- Cartesian Forces: Max 0.009921765 RMS 0.003077029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012969345 RMS 0.002595702 Search for a local minimum. Step number 3 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.75D-03 DEPred=-1.10D-02 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 8.4853D-01 1.5466D+00 Trust test= 6.17D-01 RLast= 5.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00539 0.00619 0.01063 0.01229 Eigenvalues --- 0.01393 0.01421 0.01477 0.01487 0.01529 Eigenvalues --- 0.01565 0.01899 0.02012 0.02649 0.02719 Eigenvalues --- 0.02791 0.02813 0.02822 0.02836 0.02839 Eigenvalues --- 0.02846 0.02847 0.03121 0.04179 0.04476 Eigenvalues --- 0.04679 0.04737 0.05027 0.05101 0.05243 Eigenvalues --- 0.05741 0.05995 0.06293 0.06541 0.06684 Eigenvalues --- 0.07001 0.07545 0.07713 0.08043 0.08898 Eigenvalues --- 0.09587 0.09936 0.10042 0.10596 0.10667 Eigenvalues --- 0.11060 0.11536 0.13823 0.14391 0.14705 Eigenvalues --- 0.15838 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16193 0.17501 0.18445 Eigenvalues --- 0.19571 0.20341 0.20693 0.22001 0.22829 Eigenvalues --- 0.23608 0.23877 0.24327 0.24960 0.25000 Eigenvalues --- 0.25001 0.25060 0.27170 0.28927 0.29162 Eigenvalues --- 0.30643 0.30915 0.31430 0.31466 0.31520 Eigenvalues --- 0.31668 0.31815 0.31870 0.31951 0.31963 Eigenvalues --- 0.31992 0.32021 0.32052 0.32057 0.32080 Eigenvalues --- 0.33071 0.33280 0.33400 0.33491 0.35267 Eigenvalues --- 0.35758 0.36555 0.38055 0.38479 0.41846 Eigenvalues --- 0.42570 0.43000 0.43138 0.43711 0.43933 Eigenvalues --- 0.44090 0.49880 0.50360 0.50380 0.55175 Eigenvalues --- 0.55898 0.56517 0.56689 0.59023 0.59143 RFO step: Lambda=-2.76442004D-03 EMin= 2.31136220D-03 Quartic linear search produced a step of -0.29707. Iteration 1 RMS(Cart)= 0.03954418 RMS(Int)= 0.00095660 Iteration 2 RMS(Cart)= 0.00123477 RMS(Int)= 0.00017379 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00017379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70056 -0.00282 -0.00345 -0.00293 -0.00639 2.69418 R2 2.92205 0.01095 0.01165 0.00960 0.02128 2.94334 R3 2.87390 -0.00178 0.00342 -0.00797 -0.00458 2.86932 R4 2.06283 0.00374 0.00694 0.00254 0.00948 2.07231 R5 1.84187 -0.00274 -0.00796 0.00302 -0.00494 1.83692 R6 2.87852 0.01008 0.01703 0.00238 0.01940 2.89793 R7 2.07020 0.00357 0.00635 0.00311 0.00947 2.07967 R8 2.72105 -0.00260 0.00707 -0.01034 -0.00343 2.71762 R9 2.69109 -0.00215 -0.00299 -0.00165 -0.00465 2.68644 R10 2.07226 0.00187 0.00540 -0.00052 0.00488 2.07714 R11 2.05585 0.00386 0.00827 0.00132 0.00959 2.06544 R12 1.83973 -0.00280 -0.00792 0.00309 -0.00483 1.83490 R13 2.69617 0.00508 0.00671 0.00206 0.00879 2.70496 R14 2.86323 0.00186 0.00195 0.00323 0.00513 2.86836 R15 2.63573 0.00195 0.00778 -0.00343 0.00436 2.64008 R16 2.06534 0.00258 0.00965 -0.00306 0.00659 2.07193 R17 2.87228 -0.00037 -0.00169 -0.00366 -0.00519 2.86709 R18 2.68606 -0.00388 -0.00450 -0.00221 -0.00674 2.67931 R19 2.07048 0.00394 0.00695 0.00301 0.00996 2.08044 R20 2.69807 -0.00202 -0.00695 0.00337 -0.00357 2.69450 R21 2.06690 0.00422 0.00682 0.00373 0.01055 2.07746 R22 2.70414 -0.00220 0.00164 -0.00575 -0.00407 2.70007 R23 2.74379 -0.00031 -0.00556 0.00489 -0.00066 2.74313 R24 2.85454 0.00114 0.00183 0.00104 0.00287 2.85742 R25 2.07086 0.00202 0.00725 -0.00210 0.00515 2.07601 R26 2.65821 -0.00612 -0.01391 0.00117 -0.01273 2.64548 R27 2.65506 -0.00738 -0.01342 -0.00091 -0.01431 2.64075 R28 2.64202 -0.00715 -0.01241 -0.00092 -0.01334 2.62869 R29 2.04222 0.00215 0.00647 -0.00149 0.00498 2.04720 R30 2.65945 -0.00550 -0.01373 0.00223 -0.01151 2.64794 R31 2.04586 0.00181 0.00675 -0.00271 0.00404 2.04990 R32 2.66245 -0.00703 -0.01340 -0.00047 -0.01388 2.64857 R33 2.57807 0.00131 0.00346 -0.00140 0.00206 2.58013 R34 2.64879 -0.00602 -0.01362 0.00165 -0.01197 2.63682 R35 2.04327 0.00168 0.00646 -0.00273 0.00373 2.04701 R36 2.04889 0.00215 0.00587 -0.00090 0.00497 2.05386 R37 2.67903 0.00065 -0.00111 0.00242 0.00131 2.68034 R38 2.06793 0.00265 0.00588 0.00088 0.00676 2.07470 R39 2.06746 0.00261 0.00608 0.00061 0.00669 2.07416 R40 2.05499 0.00299 0.00749 0.00033 0.00783 2.06281 R41 2.68887 0.00057 -0.00238 0.00339 0.00101 2.68989 R42 2.06513 0.00254 0.00612 0.00043 0.00654 2.07167 R43 2.07173 0.00219 0.00523 0.00044 0.00567 2.07740 R44 2.05572 0.00289 0.00746 0.00006 0.00752 2.06323 A1 1.93332 0.00441 0.00865 0.00770 0.01654 1.94986 A2 2.03442 -0.00810 -0.02929 -0.01224 -0.04161 1.99280 A3 1.84848 0.00135 0.00528 -0.00188 0.00358 1.85205 A4 1.83173 0.00308 0.00677 0.00721 0.01427 1.84600 A5 1.91661 -0.00145 0.00371 -0.00536 -0.00168 1.91492 A6 1.89845 0.00074 0.00534 0.00445 0.00972 1.90817 A7 1.88657 -0.00136 0.00280 -0.01069 -0.00789 1.87868 A8 1.95695 0.00991 0.00614 0.01505 0.02084 1.97779 A9 1.87298 -0.00167 0.00723 -0.00093 0.00637 1.87935 A10 1.98122 -0.00291 -0.00163 -0.01032 -0.01213 1.96910 A11 1.89591 -0.00196 -0.01300 0.01555 0.00230 1.89821 A12 1.86055 -0.00515 -0.00499 -0.01835 -0.02299 1.83756 A13 1.89424 0.00165 0.00545 0.00004 0.00572 1.89996 A14 1.92594 0.01297 0.01505 0.01486 0.02983 1.95577 A15 1.90384 -0.00145 0.00404 0.00207 0.00602 1.90987 A16 1.88817 -0.00064 0.00695 -0.00130 0.00572 1.89389 A17 1.97847 -0.00566 -0.01836 -0.00022 -0.01869 1.95978 A18 1.88387 -0.00604 -0.01125 -0.00778 -0.01891 1.86496 A19 1.88093 0.00064 0.00352 -0.00841 -0.00467 1.87626 A20 1.87482 -0.00291 0.00119 -0.01504 -0.01385 1.86097 A21 2.03049 -0.00266 -0.02913 0.02957 0.00034 2.03083 A22 1.81994 0.00370 0.01579 -0.00226 0.01354 1.83349 A23 1.97221 -0.00090 -0.00198 0.00811 0.00643 1.97865 A24 1.82950 -0.00140 0.01877 -0.03620 -0.01819 1.81131 A25 1.91119 0.00123 0.00782 0.00342 0.01118 1.92237 A26 1.99001 -0.00281 -0.02903 0.01471 -0.01367 1.97634 A27 1.93801 0.00017 -0.01103 0.01046 0.00000 1.93801 A28 1.96061 -0.00193 -0.00516 -0.02003 -0.02537 1.93525 A29 2.06633 0.00163 -0.00467 0.00807 0.00326 2.06959 A30 1.84297 -0.00030 0.01258 -0.00505 0.00797 1.85095 A31 1.78926 -0.00108 -0.00534 -0.00200 -0.00719 1.78207 A32 1.87256 0.00251 0.01442 0.00918 0.02395 1.89652 A33 1.92581 -0.00065 -0.01111 0.01084 -0.00058 1.92523 A34 1.91188 -0.00127 -0.01608 0.01361 -0.00236 1.90952 A35 2.05451 0.00055 -0.00000 -0.00149 -0.00105 2.05346 A36 1.90527 0.00013 0.01097 -0.01065 0.00017 1.90544 A37 1.75604 -0.00102 -0.00674 0.00752 0.00109 1.75714 A38 1.91311 0.00199 0.01385 -0.00947 0.00415 1.91726 A39 1.91572 -0.00029 -0.00277 0.00134 -0.00149 1.91422 A40 1.83389 0.00200 -0.00230 0.00932 0.00714 1.84103 A41 1.88537 -0.00289 -0.00410 -0.00748 -0.01147 1.87390 A42 1.91648 0.00432 0.01107 0.00652 0.01757 1.93405 A43 1.92527 -0.00109 -0.00777 0.00252 -0.00544 1.91983 A44 1.95952 -0.00106 -0.00318 -0.00001 -0.00321 1.95631 A45 1.83675 0.00113 0.00848 -0.00784 0.00059 1.83734 A46 1.93854 -0.00069 -0.00486 0.00543 0.00053 1.93907 A47 1.82840 0.00210 -0.00137 0.01069 0.00949 1.83789 A48 2.13377 0.00116 0.00266 0.00124 0.00388 2.13766 A49 2.07615 -0.00033 0.00095 -0.00140 -0.00046 2.07568 A50 2.07322 -0.00083 -0.00362 0.00016 -0.00343 2.06979 A51 2.10687 -0.00001 -0.00004 -0.00004 -0.00007 2.10680 A52 2.08285 -0.00028 0.00547 -0.00712 -0.00166 2.08120 A53 2.09345 0.00029 -0.00542 0.00713 0.00170 2.09515 A54 2.09366 0.00128 0.00742 -0.00248 0.00492 2.09858 A55 2.11481 -0.00016 -0.00775 0.00770 -0.00004 2.11477 A56 2.07472 -0.00112 0.00034 -0.00523 -0.00488 2.06984 A57 2.09489 -0.00182 -0.01144 0.00488 -0.00655 2.08834 A58 2.01544 0.00150 0.00946 -0.00433 0.00519 2.02063 A59 2.17279 0.00032 0.00195 -0.00067 0.00134 2.17413 A60 2.08085 0.00071 0.00791 -0.00527 0.00262 2.08347 A61 2.11532 -0.00048 0.00023 -0.00229 -0.00204 2.11327 A62 2.08701 -0.00023 -0.00814 0.00755 -0.00058 2.08644 A63 2.11686 0.00067 -0.00023 0.00272 0.00250 2.11936 A64 2.08993 -0.00065 -0.00082 -0.00201 -0.00284 2.08709 A65 2.07636 -0.00002 0.00106 -0.00072 0.00034 2.07669 A66 2.05993 0.00168 0.00038 0.00540 0.00578 2.06571 A67 1.95812 -0.00178 -0.00415 -0.00525 -0.00942 1.94869 A68 1.95314 -0.00112 -0.00374 -0.00268 -0.00645 1.94669 A69 1.84177 0.00154 0.00524 0.00374 0.00897 1.85074 A70 1.89959 0.00097 0.00944 -0.00662 0.00278 1.90237 A71 1.90208 0.00038 -0.00337 0.00640 0.00303 1.90511 A72 1.90755 0.00006 -0.00376 0.00537 0.00160 1.90915 A73 1.98370 0.00151 -0.00298 0.00834 0.00536 1.98906 A74 1.95428 -0.00129 -0.00322 -0.00350 -0.00673 1.94755 A75 1.94043 -0.00084 -0.00176 -0.00289 -0.00466 1.93577 A76 1.85800 0.00073 0.00309 0.00146 0.00455 1.86255 A77 1.89705 0.00083 0.00640 -0.00348 0.00290 1.89995 A78 1.91006 0.00033 -0.00328 0.00550 0.00222 1.91228 A79 1.90316 0.00027 -0.00142 0.00340 0.00197 1.90514 D1 0.49553 0.00183 -0.01326 0.08188 0.06875 0.56429 D2 -1.59668 0.00009 -0.00779 0.07502 0.06718 -1.52950 D3 2.57278 0.00326 -0.00047 0.07849 0.07794 2.65072 D4 1.02865 0.00560 0.00710 0.06492 0.07199 1.10063 D5 -1.05184 0.00328 0.01481 0.03763 0.05235 -0.99949 D6 3.13844 0.00413 0.00392 0.04451 0.04832 -3.09643 D7 -3.04485 0.00039 -0.01930 0.05939 0.04033 -3.00452 D8 1.15786 -0.00193 -0.01159 0.03210 0.02069 1.17855 D9 -0.93506 -0.00108 -0.02248 0.03898 0.01667 -0.91839 D10 -1.00699 0.00221 -0.00728 0.06589 0.05868 -0.94831 D11 -3.08748 -0.00010 0.00043 0.03861 0.03905 -3.04843 D12 1.10280 0.00074 -0.01046 0.04548 0.03502 1.13782 D13 3.11492 0.00431 0.00726 0.01339 0.02061 3.13553 D14 -1.17802 0.00240 -0.01250 0.03214 0.01964 -1.15839 D15 1.02002 0.00257 -0.00624 0.02321 0.01687 1.03689 D16 0.96907 0.00146 0.00967 0.00577 0.01537 0.98443 D17 2.95930 -0.00045 -0.01010 0.02452 0.01439 2.97370 D18 -1.12584 -0.00029 -0.00383 0.01560 0.01163 -1.11421 D19 -1.08120 0.00117 -0.00113 0.00609 0.00491 -1.07629 D20 0.90904 -0.00074 -0.02089 0.02484 0.00394 0.91298 D21 3.10708 -0.00057 -0.01462 0.01591 0.00117 3.10826 D22 -1.10924 -0.00204 0.00595 -0.08434 -0.07870 -1.18794 D23 1.07508 -0.00135 -0.00419 -0.07300 -0.07739 0.99768 D24 3.11661 -0.00172 0.00642 -0.08260 -0.07645 3.04016 D25 0.95772 0.00061 0.01002 -0.06638 -0.05629 0.90144 D26 -3.14115 0.00130 -0.00012 -0.05505 -0.05498 3.08706 D27 -1.09962 0.00093 0.01049 -0.06465 -0.05404 -1.15365 D28 2.99583 -0.00116 0.00760 -0.06819 -0.06051 2.93532 D29 -1.10304 -0.00047 -0.00254 -0.05685 -0.05920 -1.16224 D30 0.93849 -0.00084 0.00807 -0.06645 -0.05826 0.88024 D31 1.03239 -0.00256 0.00427 -0.03449 -0.02978 1.00261 D32 -3.08761 0.00440 0.00741 -0.03541 -0.02754 -3.11515 D33 -1.04840 0.00023 -0.00767 -0.02687 -0.03406 -1.08246 D34 1.32152 -0.00016 0.01737 -0.04645 -0.02905 1.29247 D35 -0.81969 -0.00395 0.01458 -0.06016 -0.04572 -0.86541 D36 -2.90168 0.00281 0.02735 -0.04424 -0.01677 -2.91846 D37 -1.01042 -0.00208 -0.01054 0.00077 -0.00927 -1.01969 D38 1.06359 0.00124 0.00831 0.00774 0.01651 1.08010 D39 -3.10689 0.00003 0.00599 0.00143 0.00822 -3.09867 D40 1.04537 0.00205 0.02243 -0.00179 0.02043 1.06580 D41 3.12644 0.00018 0.00763 -0.01530 -0.00802 3.11843 D42 -0.99024 0.00022 -0.00006 0.00061 0.00032 -0.98992 D43 -1.06973 0.00037 0.01065 -0.01181 -0.00111 -1.07084 D44 1.01134 -0.00149 -0.00415 -0.02532 -0.02955 0.98179 D45 -3.10534 -0.00146 -0.01184 -0.00941 -0.02121 -3.12656 D46 3.03029 0.00126 0.03912 -0.03935 0.00030 3.03060 D47 -1.17182 -0.00060 0.02431 -0.05287 -0.02814 -1.19996 D48 0.99468 -0.00057 0.01663 -0.03696 -0.01980 0.97488 D49 1.25341 -0.00244 -0.00337 -0.01569 -0.01920 1.23421 D50 -3.00948 0.00240 0.02054 -0.01145 0.00908 -3.00040 D51 -0.79656 -0.00019 -0.01829 0.01781 -0.00033 -0.79689 D52 -1.11180 0.00003 -0.00221 -0.01523 -0.01761 -1.12941 D53 2.99577 0.00057 0.00808 -0.02417 -0.01588 2.97989 D54 0.97830 0.00063 0.00942 -0.02574 -0.01630 0.96199 D55 2.93466 -0.00007 0.00994 -0.01172 -0.00201 2.93264 D56 0.75904 0.00047 0.02023 -0.02065 -0.00029 0.75876 D57 -1.25843 0.00053 0.02157 -0.02223 -0.00071 -1.25914 D58 0.90600 0.00014 0.01930 -0.02664 -0.00767 0.89834 D59 -1.26961 0.00068 0.02959 -0.03557 -0.00594 -1.27555 D60 2.99610 0.00075 0.03093 -0.03715 -0.00637 2.98974 D61 -2.73206 0.00081 -0.00220 0.02874 0.02679 -2.70527 D62 -0.56386 -0.00154 -0.01569 0.00618 -0.00971 -0.57357 D63 1.42610 0.00052 -0.00637 0.02008 0.01377 1.43987 D64 -2.72467 0.00129 0.00751 -0.00158 0.00576 -2.71892 D65 -0.64993 -0.00072 -0.01665 0.01979 0.00307 -0.64686 D66 1.36559 0.00092 -0.00536 0.01328 0.00772 1.37331 D67 0.32370 -0.00010 0.00823 -0.01948 -0.01126 0.31244 D68 2.46589 -0.00057 0.00850 -0.02023 -0.01176 2.45413 D69 -1.67518 0.00074 0.00445 -0.00734 -0.00289 -1.67807 D70 0.17122 0.00145 0.00584 0.00799 0.01394 0.18517 D71 -1.94445 -0.00134 -0.00321 0.00490 0.00176 -1.94269 D72 2.22785 -0.00062 -0.00087 0.00331 0.00254 2.23039 D73 -0.13783 0.00076 -0.00256 0.00185 -0.00074 -0.13857 D74 3.01408 0.00081 -0.00213 0.00280 0.00062 3.01469 D75 1.95990 -0.00063 -0.00230 -0.00315 -0.00537 1.95452 D76 -1.17139 -0.00058 -0.00188 -0.00220 -0.00401 -1.17540 D77 -2.27207 -0.00035 0.00310 -0.00943 -0.00635 -2.27842 D78 0.87983 -0.00030 0.00352 -0.00848 -0.00499 0.87484 D79 -3.12662 0.00002 -0.00180 0.00315 0.00135 -3.12528 D80 0.02009 0.00015 -0.00465 0.00999 0.00537 0.02546 D81 0.00467 -0.00003 -0.00219 0.00219 0.00001 0.00468 D82 -3.13180 0.00010 -0.00504 0.00903 0.00403 -3.12776 D83 3.12352 -0.00004 0.00255 -0.00464 -0.00208 3.12144 D84 -0.00821 -0.00004 0.00174 -0.00350 -0.00175 -0.00995 D85 -0.00812 0.00000 0.00292 -0.00374 -0.00082 -0.00894 D86 -3.13985 0.00000 0.00211 -0.00259 -0.00048 -3.14034 D87 0.00032 0.00004 -0.00117 0.00264 0.00151 0.00182 D88 -3.13901 0.00004 -0.00216 0.00400 0.00187 -3.13715 D89 3.13676 -0.00008 0.00167 -0.00428 -0.00256 3.13420 D90 -0.00257 -0.00008 0.00069 -0.00292 -0.00220 -0.00477 D91 -0.00203 -0.00004 0.00377 -0.00604 -0.00223 -0.00425 D92 -3.13178 -0.00013 -0.00522 0.00406 -0.00114 -3.13292 D93 3.13735 -0.00004 0.00474 -0.00735 -0.00257 3.13478 D94 0.00760 -0.00013 -0.00425 0.00275 -0.00148 0.00612 D95 -0.00131 0.00001 -0.00306 0.00453 0.00142 0.00011 D96 -3.13812 -0.00000 -0.00408 0.00556 0.00142 -3.13670 D97 3.12731 0.00013 0.00672 -0.00655 0.00025 3.12756 D98 -0.00950 0.00011 0.00570 -0.00552 0.00025 -0.00925 D99 -3.06602 -0.00044 0.01665 -0.03829 -0.02175 -3.08777 D100 0.08801 -0.00053 0.00705 -0.02772 -0.02054 0.06747 D101 0.00647 0.00001 -0.00025 0.00038 0.00011 0.00658 D102 3.13827 0.00000 0.00054 -0.00077 -0.00024 3.13803 D103 -3.13982 0.00002 0.00076 -0.00066 0.00011 -3.13971 D104 -0.00802 0.00002 0.00156 -0.00180 -0.00024 -0.00826 D105 -1.13051 0.00056 -0.00186 0.00995 0.00805 -1.12246 D106 1.01063 -0.00030 0.00464 -0.00458 0.00009 1.01072 D107 3.08361 0.00011 0.00126 0.00275 0.00401 3.08762 D108 -1.05768 0.00010 -0.00223 0.00024 -0.00200 -1.05969 D109 1.06811 -0.00033 0.00249 -0.00879 -0.00628 1.06183 D110 3.13876 -0.00003 0.00166 -0.00540 -0.00373 3.13503 Item Value Threshold Converged? Maximum Force 0.012969 0.000450 NO RMS Force 0.002596 0.000300 NO Maximum Displacement 0.303095 0.001800 NO RMS Displacement 0.039625 0.001200 NO Predicted change in Energy=-3.021267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051659 0.066233 0.040055 2 8 0 -0.141585 0.040659 1.462683 3 1 0 0.763101 0.082255 1.815824 4 6 0 1.243245 -0.634300 -0.468305 5 6 0 1.301469 -2.127208 -0.122609 6 8 0 1.442004 -2.346501 1.274932 7 1 0 0.579033 -2.151342 1.674940 8 1 0 0.418153 -2.633206 -0.537224 9 1 0 2.183350 -2.560195 -0.601590 10 1 0 2.102020 -0.129058 -0.001009 11 8 0 1.387637 -0.570246 -1.897705 12 6 0 1.399467 0.738534 -2.477246 13 6 0 0.078423 1.363299 -2.066834 14 6 0 -0.026916 1.462275 -0.556539 15 8 0 -1.202148 2.258966 -0.425353 16 6 0 -1.145003 3.202375 -1.496906 17 8 0 -0.197541 2.693702 -2.471954 18 6 0 -2.516407 3.418784 -2.095909 19 6 0 -3.624587 2.642341 -1.736919 20 6 0 -4.865793 2.860743 -2.325736 21 6 0 -5.022006 3.863924 -3.291484 22 6 0 -3.921656 4.650741 -3.658257 23 6 0 -2.684825 4.421771 -3.054269 24 1 0 -1.835029 5.033390 -3.345849 25 1 0 -4.017308 5.435423 -4.398872 26 8 0 -6.280527 4.006292 -3.801414 27 6 0 -6.486479 4.960410 -4.830502 28 1 0 -6.300129 5.983254 -4.477784 29 1 0 -5.846794 4.760065 -5.699631 30 1 0 -7.534157 4.867566 -5.122612 31 1 0 -5.730295 2.266262 -2.050180 32 1 0 -3.508961 1.870459 -0.985629 33 1 0 -0.714740 4.148736 -1.141732 34 1 0 0.838315 2.010340 -0.157097 35 1 0 -0.706418 0.682459 -2.430850 36 8 0 2.463302 1.529902 -2.037021 37 6 0 3.733091 1.118837 -2.531795 38 1 0 3.978118 0.098224 -2.215344 39 1 0 3.760623 1.166709 -3.629722 40 1 0 4.469176 1.814657 -2.124271 41 1 0 1.471053 0.546567 -3.554354 42 1 0 -0.932854 -0.471241 -0.330344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425696 0.000000 3 H 1.953828 0.972058 0.000000 4 C 1.557547 2.470230 2.441563 0.000000 5 C 2.582363 3.048803 2.988158 1.533516 0.000000 6 O 3.094711 2.870808 2.579211 2.451533 1.421605 7 H 2.826351 2.317156 2.245592 2.708522 1.937441 8 H 2.800169 3.385629 3.609647 2.163597 1.099175 9 H 3.507863 4.053515 3.852731 2.147239 1.092985 10 H 2.162905 2.684206 2.266769 1.100513 2.155985 11 O 2.496317 3.742183 3.821793 1.438103 2.362736 12 C 2.982375 4.287763 4.389318 2.438222 3.710310 13 C 2.477556 3.775616 4.145467 2.811140 4.178456 14 C 1.518377 2.472124 2.855992 2.452900 3.851921 15 O 2.519584 3.100057 3.690955 3.788506 5.059473 16 C 3.659649 4.445499 4.934591 4.634849 6.023153 17 O 3.638002 4.745854 5.111509 4.143195 5.568449 18 C 4.677277 5.451155 6.098299 5.762948 7.016275 19 C 4.749714 5.397917 6.199018 6.003461 7.044191 20 C 6.048317 6.680055 7.520436 7.279129 8.232165 21 C 7.087027 7.812680 8.593782 8.213265 9.269399 22 C 7.047844 7.859124 8.531330 8.048830 9.258642 23 C 5.956434 6.787125 7.378170 6.905128 8.208184 24 H 6.270359 7.135622 7.609657 7.062488 8.455830 25 H 8.016149 8.859037 9.493743 8.942277 10.186717 26 O 8.311423 9.006862 9.826705 9.447320 10.423056 27 C 9.438337 10.201266 10.978455 10.491815 11.534762 28 H 9.719330 10.417833 11.149911 10.806037 11.938653 29 H 9.410613 10.301502 11.047836 10.331244 11.385753 30 H 10.280744 11.014320 11.827323 11.356755 12.328632 31 H 6.438643 6.966146 7.866389 7.716596 8.512568 32 H 4.032393 4.547705 5.412608 5.396749 6.313983 33 H 4.301526 4.897732 5.240937 5.211971 6.670171 34 H 2.147202 2.731948 2.759635 2.693499 4.163533 35 H 2.629414 3.986295 4.533649 3.063760 4.153772 36 O 3.575136 4.609903 4.453176 2.938227 4.288273 37 C 4.695394 5.668460 5.366296 3.678426 4.717391 38 H 4.618112 5.522966 5.156249 3.326901 4.061594 39 H 5.404795 6.513662 6.309924 4.424408 5.403441 40 H 5.308412 6.105114 5.679837 4.375642 5.438687 41 H 3.933084 5.294072 5.436506 3.312106 4.353701 42 H 1.096622 2.025610 2.790817 2.186556 2.788831 6 7 8 9 10 6 O 0.000000 7 H 0.970985 0.000000 8 H 2.101043 2.269745 0.000000 9 H 2.028939 2.814886 1.767879 0.000000 10 H 2.642102 3.036104 3.064913 2.505541 0.000000 11 O 3.636436 3.989674 2.654545 2.504590 2.074234 12 C 4.857787 5.124953 4.011894 3.874813 2.716256 13 C 5.175846 5.157925 4.292689 4.687374 3.254183 14 C 4.474236 4.290093 4.119639 4.589943 2.715387 15 O 5.576095 5.199485 5.154729 5.892111 4.098811 16 C 6.720544 6.457181 6.117062 6.714666 4.886646 17 O 6.490833 6.424503 5.700719 6.063855 4.400173 18 C 7.763382 7.404550 6.904182 7.750413 6.189157 19 C 7.722055 7.231224 6.753844 7.879562 6.594548 20 C 8.936918 8.412641 7.829581 9.058127 7.930554 21 C 10.060068 9.603147 8.910330 10.021078 8.804708 22 C 10.102802 9.745129 9.034970 9.930354 8.515082 23 C 9.032287 8.730635 8.107816 8.857912 7.276422 24 H 9.303406 9.091556 8.470059 9.018917 7.303368 25 H 11.070433 10.750653 9.984408 10.807286 9.367541 26 O 11.214489 10.721962 9.980490 11.180110 10.090158 27 C 12.390647 11.950701 11.125161 12.231482 11.090041 28 H 12.744379 12.302460 11.614935 12.648511 11.313619 29 H 12.339951 11.976773 10.980003 12.002477 10.934417 30 H 13.173564 12.700221 11.854391 13.039985 12.002207 31 H 9.152914 8.555663 8.006075 9.381838 8.442856 32 H 6.885125 6.321804 5.992186 7.223613 6.037438 33 H 7.258093 7.021287 6.902435 7.328058 5.247371 34 H 4.625713 4.554469 4.677986 4.785027 2.489646 35 H 5.246251 5.151730 3.980467 4.712936 3.801318 36 O 5.199864 5.557039 4.874781 4.343700 2.651041 37 C 5.634610 6.191832 5.389337 4.434261 3.259220 38 H 4.958890 5.634593 4.790631 3.590625 2.911131 39 H 6.463302 7.019360 5.930852 5.054423 4.194941 40 H 6.167138 6.730257 6.221976 5.165548 3.726888 41 H 5.629627 5.951465 4.508063 4.344900 3.671627 42 H 3.425414 3.021540 2.557755 3.761387 3.071809 11 12 13 14 15 11 O 0.000000 12 C 1.431403 0.000000 13 C 2.341206 1.517869 0.000000 14 C 2.816173 2.499497 1.517196 0.000000 15 O 4.108437 3.645598 2.266394 1.425867 0.000000 16 C 4.561533 3.675039 2.281181 2.272082 1.428815 17 O 3.673678 2.524509 1.417832 2.283493 2.320950 18 C 5.585088 4.760591 3.310439 3.520675 2.421408 19 C 5.955582 5.423438 3.931549 3.965991 2.781257 20 C 7.145648 6.616661 5.172488 5.338586 4.170838 21 C 7.917576 7.187931 5.810961 6.180515 5.038047 22 C 7.651591 6.709285 5.416690 5.912358 4.854687 23 C 6.545443 5.529975 4.238492 4.696993 3.713120 24 H 6.624458 5.446304 4.332060 4.878769 4.077655 25 H 8.457974 7.422591 6.228612 6.817085 5.814109 26 O 9.130693 8.450679 7.101438 7.490586 6.343569 27 C 10.059382 9.249335 7.979662 8.498804 7.391029 28 H 10.426261 9.528537 8.236661 8.669983 7.502129 29 H 9.757246 8.891838 7.735853 8.437878 7.459641 30 H 10.934726 10.191001 8.920147 9.423571 8.304419 31 H 7.663810 7.304098 5.878505 5.950285 4.810845 32 H 5.546675 5.253460 3.780944 3.532049 2.405459 33 H 5.221137 4.228823 3.040325 2.834188 2.078942 34 H 3.160838 2.704713 2.154807 1.099343 2.072985 35 H 2.497716 2.107142 1.100921 2.140766 2.598681 36 O 2.363702 1.397071 2.390877 2.897859 4.069955 37 C 2.959093 2.365039 3.692228 4.261132 5.485762 38 H 2.694131 2.669838 4.102450 4.544510 5.891353 39 H 3.412910 2.662065 4.004979 4.886437 6.007504 40 H 3.903201 3.271964 4.414265 4.774600 5.936973 41 H 1.999679 1.096420 2.195264 3.474094 4.457462 42 H 2.801982 3.393002 2.720959 2.147178 2.745100 16 17 18 19 20 16 C 0.000000 17 O 1.451603 0.000000 18 C 1.512080 2.458514 0.000000 19 C 2.553347 3.505362 1.399929 0.000000 20 C 3.827264 4.673527 2.425664 1.391042 0.000000 21 C 4.323114 5.031552 2.811686 2.421098 1.401229 22 C 3.805129 4.371082 2.435852 2.795257 2.423036 23 C 2.506663 3.084136 1.397426 2.405189 2.779243 24 H 2.692089 2.986503 2.152575 3.392387 3.866078 25 H 4.653821 5.081404 3.409277 3.878341 3.412740 26 O 5.686005 6.363417 4.174028 3.629948 2.343369 27 C 6.537196 7.088827 5.061234 4.809795 3.648161 28 H 6.572233 7.217069 5.154259 5.082575 4.054467 29 H 6.495855 6.826553 5.086976 5.012589 3.994115 30 H 7.532589 8.098000 6.036366 5.630211 4.355458 31 H 4.712465 5.565246 3.414598 2.161845 1.084759 32 H 2.761106 3.721881 2.148301 1.083332 2.148847 33 H 1.098578 2.038163 2.165476 3.330268 4.504668 34 H 2.673871 2.626507 4.122726 4.776271 6.161415 35 H 2.722973 2.075028 3.297835 3.583069 4.696420 36 O 4.013571 2.936610 5.326241 6.195964 7.454537 37 C 5.404436 4.234814 6.673528 7.555681 8.775962 38 H 6.033099 4.923259 7.295152 8.031348 9.265984 39 H 5.723461 4.397635 6.842918 7.765405 8.887360 40 H 5.817074 4.761497 7.167454 8.145189 9.395559 41 H 4.257952 2.926770 5.126064 5.801800 6.857151 42 H 3.860224 3.891534 4.556002 4.349514 5.527361 21 22 23 24 25 21 C 0.000000 22 C 1.401561 0.000000 23 C 2.414515 1.395343 0.000000 24 H 3.395207 2.144302 1.086853 0.000000 25 H 2.169178 1.083229 2.147314 2.456182 0.000000 26 O 1.365347 2.449506 3.695934 4.585295 2.742541 27 C 2.390720 2.836965 4.230569 4.883187 2.551225 28 H 2.744534 2.846814 4.187487 4.703258 2.348961 29 H 2.698613 2.808080 4.136476 4.659319 2.344164 30 H 3.266684 3.904037 5.290822 5.971971 3.635173 31 H 2.143603 3.397474 3.863846 4.950642 4.300495 32 H 3.402966 3.878560 3.386394 4.286820 4.961614 33 H 4.822353 4.107216 2.759271 2.625984 4.813676 34 H 6.899530 6.472030 5.159566 5.143320 7.300748 35 H 5.430166 5.252765 4.276119 4.587111 6.117660 36 O 7.940477 7.289426 5.991736 5.697640 7.926521 37 C 9.206756 8.505200 7.236850 6.854952 9.065736 38 H 9.815335 9.231135 7.986968 7.708864 9.858008 39 H 9.193690 8.435443 7.243643 6.807578 8.905600 40 H 9.779796 8.989024 7.670832 7.183000 9.502851 41 H 7.296148 6.777636 5.704262 5.577206 7.398394 42 H 6.654560 6.800195 5.867771 6.340990 7.807398 26 27 28 29 30 26 O 0.000000 27 C 1.418373 0.000000 28 H 2.089555 1.097883 0.000000 29 H 2.087948 1.097597 1.787348 0.000000 30 H 2.014682 1.091593 1.784205 1.786533 0.000000 31 H 2.529284 3.944673 4.475936 4.421664 4.411410 32 H 4.491325 5.761637 6.074607 6.003091 6.503805 33 H 6.170266 6.897740 6.759532 6.891019 7.928970 34 H 8.242741 9.175851 9.241740 9.108861 10.144869 35 H 6.633023 7.580785 7.973579 7.330434 8.448592 36 O 9.257437 9.983512 10.128543 9.638795 10.982261 37 C 10.498661 11.157122 11.318787 10.726972 12.153854 38 H 11.091818 11.831640 12.057968 11.419366 12.795753 39 H 10.436350 10.992595 11.186467 10.464186 11.979028 40 H 11.098297 11.715197 11.785337 11.308310 12.743245 41 H 8.492216 9.188737 9.528985 8.712443 10.110602 42 H 7.790651 8.977584 9.363194 8.963404 9.749148 31 32 33 34 35 31 H 0.000000 32 H 2.494845 0.000000 33 H 5.433671 3.608682 0.000000 34 H 6.840753 4.427736 2.820323 0.000000 35 H 5.281352 3.369607 3.698238 3.052773 0.000000 36 O 8.226629 6.073659 4.214235 2.530912 3.304601 37 C 9.544853 7.443312 5.558396 3.848856 4.462047 38 H 9.948917 7.791622 6.291439 4.213185 4.725744 39 H 9.684084 7.767454 5.925491 4.616353 4.650403 40 H 10.209733 8.059175 5.769427 4.134152 5.306849 41 H 7.555085 5.757741 4.855312 3.752911 2.453999 42 H 5.785085 3.542497 4.695755 3.053736 2.407161 36 37 38 39 40 36 O 0.000000 37 C 1.423426 0.000000 38 H 2.091930 1.096280 0.000000 39 H 2.086060 1.099314 1.785897 0.000000 40 H 2.027863 1.091816 1.787617 1.785572 0.000000 41 H 2.062476 2.547535 2.877383 2.373265 3.555549 42 H 4.295485 5.398683 5.291046 5.966364 6.133957 41 42 41 H 0.000000 42 H 4.148366 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264976 -1.284967 -0.225785 2 8 0 -2.705119 -2.263336 -1.164762 3 1 0 -3.498575 -1.913824 -1.604268 4 6 0 -3.458517 -0.484531 0.374809 5 6 0 -4.430234 -1.356140 1.179630 6 8 0 -5.142870 -2.265661 0.351450 7 1 0 -4.515590 -2.963161 0.100800 8 1 0 -3.882717 -1.866516 1.984569 9 1 0 -5.173034 -0.705698 1.648447 10 1 0 -4.005983 -0.023346 -0.461084 11 8 0 -3.036944 0.549367 1.281159 12 6 0 -2.136994 1.529264 0.753137 13 6 0 -0.930279 0.740672 0.277858 14 6 0 -1.321824 -0.246106 -0.806045 15 8 0 -0.036698 -0.687124 -1.238536 16 6 0 0.802356 0.467933 -1.180695 17 8 0 0.141096 1.441710 -0.331198 18 6 0 2.178339 0.107318 -0.667847 19 6 0 2.482669 -1.161223 -0.159921 20 6 0 3.756449 -1.447342 0.320305 21 6 0 4.754411 -0.463865 0.303328 22 6 0 4.464395 0.809611 -0.205125 23 6 0 3.182973 1.078465 -0.687472 24 1 0 2.964033 2.069117 -1.077244 25 1 0 5.219519 1.585735 -0.233469 26 8 0 5.972905 -0.846108 0.786374 27 6 0 7.004503 0.124797 0.856596 28 1 0 7.291730 0.483504 -0.140488 29 1 0 6.708760 0.983041 1.473582 30 1 0 7.858554 -0.375333 1.317077 31 1 0 4.001494 -2.428903 0.711705 32 1 0 1.715446 -1.926015 -0.151626 33 1 0 0.860554 0.939991 -2.170971 34 1 0 -1.827474 0.282194 -1.626882 35 1 0 -0.570295 0.178130 1.153064 36 8 0 -2.677492 2.265427 -0.304093 37 6 0 -3.700092 3.174719 0.087847 38 1 0 -4.549492 2.653793 0.544999 39 1 0 -3.313131 3.916952 0.800478 40 1 0 -4.029778 3.686276 -0.818618 41 1 0 -1.920637 2.175060 1.612365 42 1 0 -1.751484 -1.836825 0.570681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5994102 0.1217550 0.1095532 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.5513966901 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.20D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002887 0.000513 0.000663 Ang= -0.34 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) = -1110.12211843 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000953215 0.001545558 -0.001267098 2 8 0.001555306 -0.004309987 0.000097489 3 1 -0.000517712 0.002336258 0.000496229 4 6 -0.000699675 -0.000662285 -0.002770741 5 6 0.001689429 0.001298400 0.001685062 6 8 -0.002306393 -0.001050945 -0.000758105 7 1 0.000417214 0.001586404 0.000715916 8 1 -0.000529943 -0.000469493 0.000250412 9 1 0.000554098 0.000324529 -0.000151109 10 1 0.000362878 -0.000568912 0.001287435 11 8 0.000332560 -0.000932930 0.000754831 12 6 0.002061453 0.000950790 0.000975994 13 6 -0.002781970 0.002740987 -0.001078602 14 6 0.000320370 0.000453401 0.000738386 15 8 0.001084097 -0.000099083 -0.000274559 16 6 -0.000056975 -0.001854956 0.001434392 17 8 0.000606226 -0.001962415 -0.000427761 18 6 0.000376220 0.000665027 -0.000592044 19 6 -0.000928523 0.000049811 -0.000782710 20 6 0.001586660 0.000079709 0.000516788 21 6 -0.000316274 0.001038590 0.000233649 22 6 0.000003922 -0.000969735 0.000548142 23 6 -0.000150534 -0.000429299 0.000260841 24 1 0.000435220 0.000308107 -0.000089052 25 1 0.000013738 0.000410150 -0.000297587 26 8 -0.000209037 -0.000739872 -0.000702866 27 6 0.000317488 0.000232400 0.000418504 28 1 0.000075682 0.000274252 0.000193913 29 1 -0.000091364 -0.000162687 -0.000413561 30 1 0.000006060 -0.000154818 0.000099862 31 1 -0.000546264 -0.000219177 0.000092854 32 1 0.000097190 -0.000406492 0.000518974 33 1 -0.000127171 0.000480169 0.000051111 34 1 0.000334960 0.000375077 0.000192740 35 1 0.000041190 0.000165751 -0.000978081 36 8 -0.001317691 -0.000772887 -0.000277750 37 6 -0.000108461 -0.000407464 -0.000355344 38 1 0.000054759 -0.000133296 0.000198767 39 1 -0.000032622 0.000059151 -0.000185651 40 1 -0.000140055 0.000180197 0.000129224 41 1 -0.000227625 0.000785099 -0.000902523 42 1 -0.000285216 -0.000033085 0.000413628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309987 RMS 0.000953214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003012746 RMS 0.000614214 Search for a local minimum. Step number 4 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.65D-03 DEPred=-3.02D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.4270D+00 9.4505D-01 Trust test= 8.77D-01 RLast= 3.15D-01 DXMaxT set to 9.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00538 0.00620 0.01072 0.01186 Eigenvalues --- 0.01391 0.01400 0.01422 0.01477 0.01488 Eigenvalues --- 0.01568 0.01896 0.02010 0.02650 0.02771 Eigenvalues --- 0.02792 0.02813 0.02823 0.02836 0.02839 Eigenvalues --- 0.02846 0.02847 0.03123 0.04275 0.04506 Eigenvalues --- 0.04658 0.04734 0.04860 0.05112 0.05262 Eigenvalues --- 0.05677 0.05896 0.06350 0.06489 0.06679 Eigenvalues --- 0.06945 0.07645 0.07715 0.07932 0.08929 Eigenvalues --- 0.09664 0.10034 0.10106 0.10590 0.10644 Eigenvalues --- 0.11186 0.11739 0.13919 0.13984 0.14976 Eigenvalues --- 0.15845 0.15979 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16084 0.16281 0.17375 0.18457 Eigenvalues --- 0.19515 0.20260 0.20930 0.22007 0.22793 Eigenvalues --- 0.23552 0.23867 0.24636 0.24955 0.24999 Eigenvalues --- 0.25001 0.25144 0.27155 0.28849 0.29101 Eigenvalues --- 0.30621 0.30728 0.31391 0.31435 0.31497 Eigenvalues --- 0.31622 0.31760 0.31825 0.31894 0.31954 Eigenvalues --- 0.31982 0.32010 0.32037 0.32053 0.32058 Eigenvalues --- 0.33129 0.33278 0.33404 0.33491 0.35670 Eigenvalues --- 0.36555 0.36840 0.38351 0.39763 0.42472 Eigenvalues --- 0.42591 0.43035 0.43154 0.43693 0.44018 Eigenvalues --- 0.44181 0.49887 0.50280 0.50369 0.54920 Eigenvalues --- 0.55815 0.56502 0.56520 0.59012 0.59148 RFO step: Lambda=-1.05763577D-03 EMin= 2.47181122D-03 Quartic linear search produced a step of -0.01960. Iteration 1 RMS(Cart)= 0.02578776 RMS(Int)= 0.00072251 Iteration 2 RMS(Cart)= 0.00079994 RMS(Int)= 0.00001429 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69418 0.00056 0.00013 0.00086 0.00098 2.69516 R2 2.94334 -0.00130 -0.00042 0.00358 0.00317 2.94650 R3 2.86932 -0.00043 0.00009 -0.00273 -0.00265 2.86667 R4 2.07231 0.00011 -0.00019 0.00186 0.00168 2.07399 R5 1.83692 -0.00020 0.00010 -0.00087 -0.00078 1.83615 R6 2.89793 -0.00126 -0.00038 0.00395 0.00357 2.90149 R7 2.07967 0.00057 -0.00019 0.00310 0.00291 2.08258 R8 2.71762 0.00031 0.00007 0.00070 0.00076 2.71838 R9 2.68644 -0.00031 0.00009 -0.00110 -0.00100 2.68544 R10 2.07714 0.00055 -0.00010 0.00248 0.00238 2.07952 R11 2.06544 0.00039 -0.00019 0.00290 0.00271 2.06815 R12 1.83490 0.00024 0.00009 -0.00022 -0.00013 1.83477 R13 2.70496 0.00160 -0.00017 0.00725 0.00708 2.71204 R14 2.86836 0.00118 -0.00010 0.00510 0.00500 2.87336 R15 2.64008 -0.00194 -0.00009 -0.00380 -0.00389 2.63620 R16 2.07193 0.00073 -0.00013 0.00369 0.00356 2.07549 R17 2.86709 0.00070 0.00010 0.00284 0.00295 2.87003 R18 2.67931 -0.00235 0.00013 -0.00646 -0.00632 2.67300 R19 2.08044 0.00019 -0.00020 0.00227 0.00207 2.08251 R20 2.69450 -0.00170 0.00007 -0.00503 -0.00496 2.68954 R21 2.07746 0.00052 -0.00021 0.00336 0.00315 2.08061 R22 2.70007 -0.00117 0.00008 -0.00337 -0.00330 2.69677 R23 2.74313 0.00038 0.00001 0.00073 0.00074 2.74387 R24 2.85742 -0.00061 -0.00006 -0.00143 -0.00149 2.85593 R25 2.07601 0.00038 -0.00010 0.00220 0.00210 2.07811 R26 2.64548 0.00025 0.00025 -0.00007 0.00017 2.64566 R27 2.64075 -0.00058 0.00028 -0.00179 -0.00151 2.63924 R28 2.62869 -0.00091 0.00026 -0.00245 -0.00218 2.62650 R29 2.04720 0.00066 -0.00010 0.00300 0.00290 2.05010 R30 2.64794 0.00026 0.00023 -0.00009 0.00014 2.64808 R31 2.04990 0.00058 -0.00008 0.00275 0.00267 2.05257 R32 2.64857 -0.00019 0.00027 -0.00109 -0.00082 2.64775 R33 2.58013 0.00000 -0.00004 0.00051 0.00047 2.58061 R34 2.63682 -0.00017 0.00023 -0.00097 -0.00073 2.63608 R35 2.04701 0.00050 -0.00007 0.00243 0.00235 2.04936 R36 2.05386 0.00054 -0.00010 0.00264 0.00254 2.05640 R37 2.68034 -0.00013 -0.00003 -0.00026 -0.00029 2.68005 R38 2.07470 0.00033 -0.00013 0.00211 0.00198 2.07668 R39 2.07416 0.00030 -0.00013 0.00203 0.00190 2.07605 R40 2.06281 -0.00002 -0.00015 0.00115 0.00100 2.06381 R41 2.68989 -0.00004 -0.00002 -0.00009 -0.00011 2.68978 R42 2.07167 0.00019 -0.00013 0.00165 0.00152 2.07319 R43 2.07740 0.00019 -0.00011 0.00147 0.00136 2.07876 R44 2.06323 0.00007 -0.00015 0.00141 0.00126 2.06450 A1 1.94986 -0.00132 -0.00032 -0.00067 -0.00099 1.94887 A2 1.99280 0.00074 0.00082 -0.00450 -0.00366 1.98914 A3 1.85205 -0.00019 -0.00007 -0.00290 -0.00297 1.84908 A4 1.84600 0.00028 -0.00028 0.00199 0.00168 1.84768 A5 1.91492 0.00008 0.00003 -0.00127 -0.00124 1.91368 A6 1.90817 0.00043 -0.00019 0.00764 0.00745 1.91562 A7 1.87868 0.00105 0.00015 0.00614 0.00629 1.88497 A8 1.97779 -0.00301 -0.00041 -0.00460 -0.00504 1.97275 A9 1.87935 0.00065 -0.00012 -0.00163 -0.00183 1.87752 A10 1.96910 0.00018 0.00024 -0.00290 -0.00265 1.96644 A11 1.89821 -0.00020 -0.00005 -0.01205 -0.01215 1.88606 A12 1.83756 0.00242 0.00045 0.01049 0.01096 1.84852 A13 1.89996 0.00002 -0.00011 0.01098 0.01091 1.91086 A14 1.95577 -0.00153 -0.00058 0.00631 0.00570 1.96147 A15 1.90987 0.00022 -0.00012 -0.00316 -0.00328 1.90658 A16 1.89389 0.00052 -0.00011 0.00675 0.00661 1.90050 A17 1.95978 -0.00014 0.00037 -0.01350 -0.01313 1.94666 A18 1.86496 0.00097 0.00037 0.00137 0.00169 1.86665 A19 1.87626 0.00008 0.00009 0.00297 0.00307 1.87933 A20 1.86097 0.00082 0.00027 0.00305 0.00332 1.86430 A21 2.03083 -0.00049 -0.00001 -0.00203 -0.00206 2.02877 A22 1.83349 -0.00002 -0.00027 0.00905 0.00878 1.84227 A23 1.97865 -0.00032 -0.00013 -0.00109 -0.00122 1.97742 A24 1.81131 0.00065 0.00036 0.00588 0.00627 1.81758 A25 1.92237 0.00036 -0.00022 0.00068 0.00044 1.92282 A26 1.97634 -0.00062 0.00027 -0.00929 -0.00905 1.96729 A27 1.93801 -0.00007 -0.00000 -0.00451 -0.00455 1.93346 A28 1.93525 -0.00092 0.00050 -0.00922 -0.00873 1.92652 A29 2.06959 0.00025 -0.00006 -0.00087 -0.00096 2.06863 A30 1.85095 0.00001 -0.00016 0.00176 0.00163 1.85257 A31 1.78207 0.00027 0.00014 -0.00109 -0.00097 1.78110 A32 1.89652 0.00065 -0.00047 0.01428 0.01381 1.91033 A33 1.92523 -0.00021 0.00001 -0.00332 -0.00332 1.92191 A34 1.90952 0.00047 0.00005 -0.00240 -0.00238 1.90714 A35 2.05346 -0.00046 0.00002 -0.00186 -0.00184 2.05163 A36 1.90544 -0.00005 -0.00000 0.00228 0.00228 1.90772 A37 1.75714 -0.00001 -0.00002 0.00052 0.00050 1.75764 A38 1.91726 -0.00017 -0.00008 0.00276 0.00270 1.91995 A39 1.91422 0.00024 0.00003 -0.00117 -0.00114 1.91308 A40 1.84103 -0.00030 -0.00014 -0.00162 -0.00177 1.83926 A41 1.87390 0.00059 0.00022 0.00233 0.00255 1.87644 A42 1.93405 0.00007 -0.00034 0.00262 0.00229 1.93634 A43 1.91983 -0.00016 0.00011 -0.00073 -0.00062 1.91920 A44 1.95631 -0.00059 0.00006 -0.00433 -0.00427 1.95204 A45 1.83734 0.00013 -0.00001 0.00234 0.00233 1.83967 A46 1.93907 -0.00003 -0.00001 -0.00214 -0.00215 1.93692 A47 1.83789 -0.00066 -0.00019 -0.00247 -0.00265 1.83524 A48 2.13766 -0.00028 -0.00008 -0.00052 -0.00060 2.13706 A49 2.07568 -0.00001 0.00001 -0.00029 -0.00028 2.07541 A50 2.06979 0.00030 0.00007 0.00079 0.00086 2.07064 A51 2.10680 -0.00013 0.00000 -0.00071 -0.00071 2.10609 A52 2.08120 0.00002 0.00003 0.00016 0.00020 2.08139 A53 2.09515 0.00011 -0.00003 0.00054 0.00050 2.09565 A54 2.09858 0.00009 -0.00010 0.00113 0.00104 2.09962 A55 2.11477 0.00009 0.00000 0.00042 0.00042 2.11519 A56 2.06984 -0.00018 0.00010 -0.00155 -0.00145 2.06838 A57 2.08834 -0.00016 0.00013 -0.00157 -0.00145 2.08689 A58 2.02063 0.00009 -0.00010 0.00126 0.00115 2.02178 A59 2.17413 0.00007 -0.00003 0.00039 0.00035 2.17448 A60 2.08347 0.00018 -0.00005 0.00141 0.00136 2.08483 A61 2.11327 -0.00002 0.00004 -0.00015 -0.00012 2.11316 A62 2.08644 -0.00016 0.00001 -0.00126 -0.00125 2.08519 A63 2.11936 -0.00027 -0.00005 -0.00105 -0.00110 2.11827 A64 2.08709 0.00009 0.00006 0.00005 0.00011 2.08719 A65 2.07669 0.00017 -0.00001 0.00100 0.00099 2.07768 A66 2.06571 -0.00035 -0.00011 -0.00085 -0.00096 2.06475 A67 1.94869 -0.00005 0.00018 -0.00121 -0.00103 1.94767 A68 1.94669 0.00024 0.00013 0.00093 0.00105 1.94775 A69 1.85074 -0.00037 -0.00018 -0.00166 -0.00184 1.84890 A70 1.90237 0.00017 -0.00005 0.00264 0.00258 1.90495 A71 1.90511 0.00012 -0.00006 0.00065 0.00059 1.90570 A72 1.90915 -0.00013 -0.00003 -0.00150 -0.00153 1.90762 A73 1.98906 -0.00062 -0.00011 -0.00219 -0.00229 1.98677 A74 1.94755 0.00001 0.00013 -0.00069 -0.00055 1.94699 A75 1.93577 0.00004 0.00009 -0.00009 0.00000 1.93577 A76 1.86255 -0.00042 -0.00009 -0.00243 -0.00252 1.86003 A77 1.89995 0.00017 -0.00006 0.00227 0.00222 1.90216 A78 1.91228 0.00009 -0.00004 0.00026 0.00021 1.91250 A79 1.90514 0.00011 -0.00004 0.00061 0.00057 1.90570 D1 0.56429 0.00161 -0.00135 0.09466 0.09331 0.65759 D2 -1.52950 0.00169 -0.00132 0.09579 0.09447 -1.43503 D3 2.65072 0.00084 -0.00153 0.09095 0.08942 2.74014 D4 1.10063 -0.00172 -0.00141 -0.01018 -0.01159 1.08904 D5 -0.99949 -0.00004 -0.00103 0.00890 0.00788 -0.99161 D6 -3.09643 -0.00062 -0.00095 -0.00191 -0.00285 -3.09928 D7 -3.00452 -0.00143 -0.00079 -0.01483 -0.01562 -3.02013 D8 1.17855 0.00025 -0.00041 0.00425 0.00385 1.18240 D9 -0.91839 -0.00033 -0.00033 -0.00657 -0.00687 -0.92527 D10 -0.94831 -0.00072 -0.00115 -0.00538 -0.00653 -0.95484 D11 -3.04843 0.00095 -0.00077 0.01370 0.01294 -3.03549 D12 1.13782 0.00038 -0.00069 0.00289 0.00221 1.14002 D13 3.13553 -0.00052 -0.00040 0.01325 0.01285 -3.13480 D14 -1.15839 -0.00048 -0.00038 0.01102 0.01064 -1.14775 D15 1.03689 -0.00057 -0.00033 0.00994 0.00962 1.04651 D16 0.98443 0.00047 -0.00030 0.01550 0.01521 0.99964 D17 2.97370 0.00052 -0.00028 0.01327 0.01300 2.98669 D18 -1.11421 0.00043 -0.00023 0.01219 0.01198 -1.10223 D19 -1.07629 0.00001 -0.00010 0.01203 0.01193 -1.06436 D20 0.91298 0.00006 -0.00008 0.00979 0.00971 0.92269 D21 3.10826 -0.00003 -0.00002 0.00872 0.00869 3.11695 D22 -1.18794 0.00126 0.00154 0.05940 0.06093 -1.12701 D23 0.99768 0.00014 0.00152 0.04408 0.04557 1.04325 D24 3.04016 0.00065 0.00150 0.04970 0.05116 3.09132 D25 0.90144 0.00002 0.00110 0.04610 0.04726 0.94870 D26 3.08706 -0.00110 0.00108 0.03078 0.03190 3.11896 D27 -1.15365 -0.00059 0.00106 0.03641 0.03750 -1.11616 D28 2.93532 0.00120 0.00119 0.05851 0.05969 2.99501 D29 -1.16224 0.00008 0.00116 0.04319 0.04433 -1.11791 D30 0.88024 0.00059 0.00114 0.04881 0.04993 0.93016 D31 1.00261 0.00023 0.00058 -0.00947 -0.00890 0.99371 D32 -3.11515 -0.00175 0.00054 -0.00972 -0.00922 -3.12436 D33 -1.08246 -0.00072 0.00067 -0.01303 -0.01231 -1.09476 D34 1.29247 -0.00146 0.00057 -0.06916 -0.06859 1.22387 D35 -0.86541 -0.00047 0.00090 -0.05954 -0.05865 -0.92406 D36 -2.91846 -0.00108 0.00033 -0.05649 -0.05616 -2.97461 D37 -1.01969 -0.00033 0.00018 0.00626 0.00645 -1.01323 D38 1.08010 -0.00008 -0.00032 0.01243 0.01211 1.09221 D39 -3.09867 0.00008 -0.00016 0.01016 0.00998 -3.08869 D40 1.06580 -0.00008 -0.00040 -0.00153 -0.00192 1.06388 D41 3.11843 -0.00029 0.00016 -0.01113 -0.01095 3.10747 D42 -0.98992 -0.00038 -0.00001 -0.01473 -0.01472 -1.00464 D43 -1.07084 0.00010 0.00002 -0.00608 -0.00606 -1.07690 D44 0.98179 -0.00010 0.00058 -0.01568 -0.01509 0.96670 D45 -3.12656 -0.00019 0.00042 -0.01928 -0.01886 3.13777 D46 3.03060 0.00038 -0.00001 0.00630 0.00626 3.03686 D47 -1.19996 0.00017 0.00055 -0.00330 -0.00276 -1.20272 D48 0.97488 0.00008 0.00039 -0.00690 -0.00653 0.96834 D49 1.23421 0.00015 0.00038 -0.00462 -0.00424 1.22997 D50 -3.00040 0.00017 -0.00018 0.00656 0.00638 -2.99403 D51 -0.79689 -0.00041 0.00001 -0.00833 -0.00833 -0.80522 D52 -1.12941 0.00006 0.00034 -0.00600 -0.00563 -1.13504 D53 2.97989 0.00038 0.00031 -0.00300 -0.00266 2.97723 D54 0.96199 0.00018 0.00032 -0.00299 -0.00266 0.95934 D55 2.93264 0.00010 0.00004 0.00092 0.00096 2.93360 D56 0.75876 0.00042 0.00001 0.00392 0.00393 0.76269 D57 -1.25914 0.00022 0.00001 0.00392 0.00394 -1.25521 D58 0.89834 -0.00006 0.00015 -0.00063 -0.00049 0.89785 D59 -1.27555 0.00026 0.00012 0.00237 0.00248 -1.27307 D60 2.98974 0.00006 0.00012 0.00238 0.00249 2.99222 D61 -2.70527 0.00086 -0.00052 0.00868 0.00816 -2.69711 D62 -0.57357 0.00003 0.00019 -0.00455 -0.00434 -0.57791 D63 1.43987 0.00083 -0.00027 0.00985 0.00958 1.44945 D64 -2.71892 -0.00012 -0.00011 0.00485 0.00476 -2.71416 D65 -0.64686 0.00022 -0.00006 0.00132 0.00125 -0.64560 D66 1.37331 0.00011 -0.00015 0.00425 0.00411 1.37741 D67 0.31244 0.00005 0.00022 -0.00381 -0.00358 0.30886 D68 2.45413 -0.00025 0.00023 -0.00602 -0.00578 2.44834 D69 -1.67807 -0.00035 0.00006 -0.00745 -0.00738 -1.68545 D70 0.18517 0.00023 -0.00027 0.00633 0.00606 0.19123 D71 -1.94269 0.00011 -0.00003 0.00419 0.00416 -1.93853 D72 2.23039 0.00039 -0.00005 0.00773 0.00769 2.23808 D73 -0.13857 -0.00027 0.00001 -0.01137 -0.01135 -0.14992 D74 3.01469 -0.00024 -0.00001 -0.00969 -0.00970 3.00499 D75 1.95452 0.00014 0.00011 -0.00952 -0.00942 1.94510 D76 -1.17540 0.00017 0.00008 -0.00785 -0.00777 -1.18317 D77 -2.27842 -0.00009 0.00012 -0.01078 -0.01065 -2.28907 D78 0.87484 -0.00007 0.00010 -0.00911 -0.00901 0.86584 D79 -3.12528 0.00001 -0.00003 0.00076 0.00074 -3.12454 D80 0.02546 0.00005 -0.00011 0.00254 0.00243 0.02789 D81 0.00468 -0.00002 -0.00000 -0.00091 -0.00091 0.00377 D82 -3.12776 0.00002 -0.00008 0.00086 0.00078 -3.12698 D83 3.12144 -0.00002 0.00004 -0.00108 -0.00104 3.12040 D84 -0.00995 -0.00003 0.00003 -0.00145 -0.00142 -0.01137 D85 -0.00894 0.00001 0.00002 0.00054 0.00056 -0.00839 D86 -3.14034 -0.00000 0.00001 0.00017 0.00018 -3.14016 D87 0.00182 0.00001 -0.00003 0.00068 0.00065 0.00247 D88 -3.13715 -0.00000 -0.00004 0.00010 0.00006 -3.13708 D89 3.13420 -0.00003 0.00005 -0.00112 -0.00107 3.13313 D90 -0.00477 -0.00004 0.00004 -0.00169 -0.00165 -0.00642 D91 -0.00425 -0.00000 0.00004 -0.00003 0.00001 -0.00424 D92 -3.13292 -0.00015 0.00002 -0.00596 -0.00594 -3.13886 D93 3.13478 0.00002 0.00005 0.00053 0.00058 3.13537 D94 0.00612 -0.00014 0.00003 -0.00540 -0.00537 0.00075 D95 0.00011 -0.00001 -0.00003 -0.00035 -0.00037 -0.00026 D96 -3.13670 -0.00002 -0.00003 -0.00084 -0.00087 -3.13757 D97 3.12756 0.00016 -0.00000 0.00614 0.00614 3.13370 D98 -0.00925 0.00015 -0.00000 0.00565 0.00564 -0.00361 D99 -3.08777 -0.00020 0.00043 -0.01237 -0.01194 -3.09971 D100 0.06747 -0.00036 0.00040 -0.01862 -0.01822 0.04925 D101 0.00658 0.00000 -0.00000 0.00009 0.00008 0.00666 D102 3.13803 0.00001 0.00000 0.00045 0.00046 3.13849 D103 -3.13971 0.00001 -0.00000 0.00058 0.00057 -3.13914 D104 -0.00826 0.00003 0.00000 0.00094 0.00095 -0.00731 D105 -1.12246 0.00003 -0.00016 0.01047 0.01031 -1.11214 D106 1.01072 0.00038 -0.00000 0.01368 0.01368 1.02440 D107 3.08762 0.00013 -0.00008 0.01137 0.01129 3.09890 D108 -1.05969 -0.00021 0.00004 -0.00684 -0.00680 -1.06648 D109 1.06183 0.00004 0.00012 -0.00447 -0.00434 1.05748 D110 3.13503 -0.00006 0.00007 -0.00524 -0.00517 3.12986 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.158135 0.001800 NO RMS Displacement 0.025696 0.001200 NO Predicted change in Energy=-5.651117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050372 0.060390 0.028068 2 8 0 -0.149807 0.034552 1.450580 3 1 0 0.741185 0.163084 1.816244 4 6 0 1.250803 -0.639115 -0.470741 5 6 0 1.309259 -2.129416 -0.105976 6 8 0 1.365245 -2.341089 1.298129 7 1 0 0.495351 -2.097312 1.653853 8 1 0 0.450393 -2.647482 -0.558652 9 1 0 2.220181 -2.562665 -0.530556 10 1 0 2.104759 -0.135710 0.010781 11 8 0 1.400766 -0.576735 -1.900049 12 6 0 1.399710 0.735349 -2.481506 13 6 0 0.074545 1.360391 -2.075023 14 6 0 -0.022637 1.457421 -0.562487 15 8 0 -1.193668 2.254263 -0.423382 16 6 0 -1.139969 3.196190 -1.494089 17 8 0 -0.195684 2.690211 -2.474188 18 6 0 -2.510634 3.411981 -2.093018 19 6 0 -3.615251 2.626037 -1.743482 20 6 0 -4.855164 2.843824 -2.332521 21 6 0 -5.015420 3.854761 -3.289587 22 6 0 -3.917999 4.649499 -3.646261 23 6 0 -2.681327 4.422142 -3.042233 24 1 0 -1.832815 5.041396 -3.326358 25 1 0 -4.015356 5.440929 -4.381274 26 8 0 -6.272034 3.991278 -3.806445 27 6 0 -6.481444 4.964143 -4.816908 28 1 0 -6.300370 5.981391 -4.442652 29 1 0 -5.841882 4.782852 -5.691561 30 1 0 -7.529247 4.870855 -5.110388 31 1 0 -5.718708 2.241905 -2.064651 32 1 0 -3.497154 1.847545 -0.997201 33 1 0 -0.711910 4.144711 -1.138576 34 1 0 0.845851 2.004046 -0.163541 35 1 0 -0.710923 0.684847 -2.450686 36 8 0 2.460066 1.531652 -2.048363 37 6 0 3.728292 1.122584 -2.548610 38 1 0 3.980550 0.105400 -2.224118 39 1 0 3.748431 1.162942 -3.647717 40 1 0 4.462364 1.826652 -2.149925 41 1 0 1.467578 0.550072 -3.561939 42 1 0 -0.927792 -0.482913 -0.345408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426217 0.000000 3 H 1.958235 0.971646 0.000000 4 C 1.559223 2.471236 2.476598 0.000000 5 C 2.581049 3.038831 3.045192 1.535405 0.000000 6 O 3.063353 2.821754 2.632258 2.457380 1.421074 7 H 2.756206 2.236603 2.279516 2.685321 1.939194 8 H 2.815595 3.404490 3.691067 2.163775 1.100436 9 H 3.513957 4.035750 3.889037 2.154836 1.094419 10 H 2.164104 2.680499 2.282172 1.102053 2.149725 11 O 2.495870 3.742280 3.846195 1.438507 2.374424 12 C 2.975949 4.284089 4.385408 2.440185 3.722662 13 C 2.475600 3.773335 4.125519 2.820519 4.192901 14 C 1.516977 2.468434 2.813733 2.454695 3.853277 15 O 2.514758 3.086827 3.623894 3.788050 5.057868 16 C 3.652043 4.432545 4.867933 4.633853 6.023923 17 O 3.632955 4.739033 5.066745 4.146147 5.576925 18 C 4.667446 5.434852 6.034234 5.761212 7.017621 19 C 4.735957 5.378395 6.141361 5.996630 7.038932 20 C 6.033730 6.659148 7.464431 7.271858 8.227437 21 C 7.075011 7.793419 8.534429 8.210138 9.270777 22 C 7.036984 7.840586 8.466101 8.047973 9.263451 23 C 5.947566 6.770887 7.311495 6.905834 8.213969 24 H 6.264159 7.121807 7.541204 7.066219 8.465461 25 H 8.007097 8.842054 9.428126 8.943805 10.195089 26 O 8.298460 8.987417 9.770104 9.442486 10.422685 27 C 9.427579 10.181940 10.918572 10.491582 11.541512 28 H 9.700931 10.388672 11.072939 10.799416 11.937270 29 H 9.410493 10.293505 11.002098 10.342189 11.406885 30 H 10.270242 10.995103 11.770361 11.356733 12.335604 31 H 6.424056 6.945640 7.817484 7.708106 8.505126 32 H 4.015644 4.525849 5.358768 5.385511 6.301754 33 H 4.298879 4.890102 5.166798 5.213754 6.672035 34 H 2.148890 2.734160 2.705484 2.691591 4.159756 35 H 2.640170 3.994698 4.537350 3.085681 4.183166 36 O 3.574700 4.614688 4.445528 2.943372 4.301237 37 C 4.695299 5.676000 5.375444 3.682265 4.732197 38 H 4.617651 5.528858 5.178932 3.328687 4.076362 39 H 5.399808 6.516299 6.316496 4.424786 5.416006 40 H 5.313014 6.119426 5.687278 4.383354 5.456214 41 H 3.928373 5.292168 5.440796 3.319136 4.375889 42 H 1.097510 2.024501 2.806338 2.187781 2.787956 6 7 8 9 10 6 O 0.000000 7 H 0.970918 0.000000 8 H 2.092479 2.280327 0.000000 9 H 2.030788 2.821921 1.772043 0.000000 10 H 2.658542 3.022873 3.061075 2.489273 0.000000 11 O 3.652746 3.970158 2.643964 2.547719 2.083599 12 C 4.873531 5.093431 4.005261 3.918709 2.732643 13 C 5.171558 5.102676 4.301591 4.730698 3.272715 14 C 4.451605 4.220971 4.132069 4.603514 2.718918 15 O 5.534338 5.109197 5.171879 5.904968 4.096351 16 C 6.688351 6.372203 6.128033 6.736721 4.888195 17 O 6.479264 6.359138 5.707684 6.099739 4.410549 18 C 7.721408 7.309398 6.916578 7.779351 6.189825 19 C 7.663491 7.123831 6.763378 7.902284 6.589629 20 C 8.874595 8.302651 7.839004 9.085027 7.925227 21 C 10.007426 9.499125 8.922571 10.057313 8.804161 22 C 10.061212 9.648229 9.047768 9.969964 8.517382 23 C 8.997488 8.639895 8.121294 8.894989 7.280215 24 H 9.279793 9.010217 8.484814 9.058975 7.310500 25 H 11.034777 10.658064 9.998887 10.852073 9.372560 26 O 11.157221 10.615239 9.990611 11.216209 10.088306 27 C 12.342229 11.849496 11.140912 12.277782 11.092248 28 H 12.687865 12.190761 11.623928 12.684841 11.309208 29 H 12.310523 11.893372 11.006786 12.066046 10.947971 30 H 13.122242 12.597797 11.870903 13.087530 12.004422 31 H 9.082649 8.442192 8.014483 9.405493 8.436060 32 H 6.815872 6.207260 5.998392 7.235719 6.027500 33 H 7.233098 6.943917 6.915283 7.345457 5.251348 34 H 4.613725 4.499657 4.684999 4.783131 2.488734 35 H 5.245987 5.103210 4.004106 4.777511 3.828864 36 O 5.234096 5.543996 4.870645 4.373181 2.673278 37 C 5.690205 6.203252 5.377542 4.464079 3.281714 38 H 5.023082 5.660143 4.776416 3.617406 2.927713 39 H 6.513003 7.022709 5.910898 5.092386 4.215776 40 H 6.233080 6.753030 6.216585 5.188048 3.752042 41 H 5.655930 5.929448 4.503193 4.409629 3.693322 42 H 3.378173 2.937460 2.574923 3.777484 3.073075 11 12 13 14 15 11 O 0.000000 12 C 1.435152 0.000000 13 C 2.354132 1.520516 0.000000 14 C 2.820095 2.495414 1.518757 0.000000 15 O 4.114145 3.642607 2.266118 1.423244 0.000000 16 C 4.566738 3.671607 2.276551 2.267076 1.427068 17 O 3.681199 2.523256 1.414489 2.281298 2.322031 18 C 5.589825 4.754584 3.300378 3.514678 2.421238 19 C 5.953376 5.410103 3.914891 3.958193 2.782974 20 C 7.143102 6.602371 5.154504 5.329958 4.171204 21 C 7.920632 7.178970 5.796964 6.173508 5.038106 22 C 7.658462 6.704867 5.406240 5.905326 4.852430 23 C 6.554147 5.528265 4.231388 4.691199 3.710958 24 H 6.637303 5.450231 4.330549 4.874485 4.074787 25 H 8.467771 7.421222 6.220682 6.811262 5.812201 26 O 9.130879 8.438732 7.085087 7.483226 6.344457 27 C 10.066708 9.243883 7.967807 8.491960 7.389661 28 H 10.429830 9.521464 8.221852 8.656323 7.491623 29 H 9.775310 8.895357 7.732833 8.439758 7.466817 30 H 10.942013 10.185269 8.908112 9.417226 8.303863 31 H 7.658899 7.288028 5.859945 5.942822 4.813512 32 H 5.539123 5.236355 3.762453 3.523271 2.408471 33 H 5.228317 4.229202 3.041033 2.833462 2.077832 34 H 3.159719 2.699873 2.159390 1.101012 2.071174 35 H 2.520718 2.111462 1.102017 2.153115 2.608845 36 O 2.364193 1.395015 2.391809 2.894331 4.063558 37 C 2.953929 2.361514 3.691979 4.257496 5.479324 38 H 2.688051 2.669049 4.105376 4.540318 5.884964 39 H 3.404754 2.656948 4.001224 4.881221 6.000972 40 H 3.900268 3.268139 4.413158 4.771951 5.929123 41 H 2.008989 1.098302 2.192733 3.469976 4.453879 42 H 2.801409 3.385904 2.719194 2.152051 2.751163 16 17 18 19 20 16 C 0.000000 17 O 1.451992 0.000000 18 C 1.511292 2.454636 0.000000 19 C 2.552311 3.497354 1.400022 0.000000 20 C 3.824893 4.664164 2.424249 1.389886 0.000000 21 C 4.321649 5.025028 2.811011 2.420883 1.401303 22 C 3.802815 4.366714 2.434068 2.794033 2.421705 23 C 2.505093 3.082317 1.396628 2.405194 2.778552 24 H 2.691102 2.989057 2.153035 3.393602 3.866734 25 H 4.652155 5.078713 3.408363 3.878356 3.412862 26 O 5.684826 6.355291 4.173673 3.630178 2.344488 27 C 6.534381 7.083070 5.059260 4.809131 3.648659 28 H 6.563620 7.209293 5.146333 5.074818 4.047913 29 H 6.499558 6.827166 5.091759 5.019667 4.002073 30 H 7.530272 8.092337 6.034842 5.629799 4.356159 31 H 4.711799 5.556302 3.414911 2.162230 1.086171 32 H 2.760808 3.713662 2.149767 1.084866 2.149382 33 H 1.099689 2.041058 2.164084 3.331916 4.503816 34 H 2.671150 2.625777 4.119606 4.773313 6.157213 35 H 2.721396 2.070630 3.286966 3.564194 4.674385 36 O 4.004767 2.928582 5.314649 6.180623 7.437414 37 C 5.395537 4.226178 6.661314 7.538980 8.757002 38 H 6.025416 4.917796 7.286023 8.017532 9.250976 39 H 5.715651 4.389278 6.830165 7.745358 8.864364 40 H 5.804471 4.748503 7.151168 8.127242 9.374662 41 H 4.251734 2.920589 5.116095 5.783733 6.837385 42 H 3.860088 3.890553 4.552991 4.340808 5.517249 21 22 23 24 25 21 C 0.000000 22 C 1.401128 0.000000 23 C 2.414767 1.394955 0.000000 24 H 3.396827 2.145673 1.088198 0.000000 25 H 2.169756 1.084475 2.147230 2.456820 0.000000 26 O 1.365598 2.449571 3.696329 4.586927 2.743085 27 C 2.390117 2.835607 4.228963 4.882362 2.549252 28 H 2.739199 2.843215 4.182094 4.699868 2.348862 29 H 2.704417 2.811114 4.139827 4.661936 2.342245 30 H 3.266051 3.903048 5.289702 5.971699 3.633734 31 H 2.143918 3.397139 3.864555 4.952698 4.301384 32 H 3.404274 3.878863 3.387666 4.289019 4.963154 33 H 4.819867 4.101499 2.753085 2.616651 4.807081 34 H 6.895781 6.466994 5.155098 5.138497 7.296079 35 H 5.411174 5.237671 4.266121 4.583116 6.104651 36 O 7.925930 7.276947 5.981357 5.690378 7.915556 37 C 9.190557 8.491745 7.225923 6.847473 9.053776 38 H 9.804102 9.222711 7.980237 7.705465 9.851686 39 H 9.174924 8.422008 7.234002 6.804115 8.894699 40 H 9.759121 8.968721 7.652783 7.165741 9.482281 41 H 7.281786 6.768815 5.698810 5.578537 7.392859 42 H 6.647729 6.795485 5.865774 6.342169 7.804689 26 27 28 29 30 26 O 0.000000 27 C 1.418222 0.000000 28 H 2.089525 1.098931 0.000000 29 H 2.089326 1.098600 1.790665 0.000000 30 H 2.013581 1.092120 1.785861 1.786815 0.000000 31 H 2.529886 3.945537 4.469561 4.430131 4.412023 32 H 4.493040 5.762754 6.067771 6.012553 6.505113 33 H 6.168958 6.891234 6.746940 6.888650 7.923299 34 H 8.239182 9.170890 9.230305 9.110792 10.140619 35 H 6.610335 7.563748 7.953818 7.322817 8.431265 36 O 9.240681 9.969826 10.113261 9.631487 10.968713 37 C 10.479413 11.141878 11.303516 10.717460 12.138552 38 H 11.077874 11.822997 12.047676 11.418489 12.787320 39 H 10.413184 10.975722 11.172635 10.452519 11.961357 40 H 11.075060 11.692885 11.762436 11.289809 12.721252 41 H 8.473682 9.178557 9.519239 8.710908 10.099987 42 H 7.781907 8.972612 9.350894 8.969833 9.744079 31 32 33 34 35 31 H 0.000000 32 H 2.496051 0.000000 33 H 5.435651 3.613106 0.000000 34 H 6.838437 4.425061 2.821304 0.000000 35 H 5.258456 3.350757 3.700309 3.065104 0.000000 36 O 8.209571 6.057491 4.209183 2.526144 3.306677 37 C 9.525382 7.425598 5.553093 3.843696 4.461820 38 H 9.933060 7.775375 6.285986 4.204423 4.732548 39 H 9.659036 7.745477 5.922954 4.612149 4.641906 40 H 10.189893 8.042582 5.759282 4.129934 5.306323 41 H 7.533052 5.736713 4.852245 3.748292 2.449268 42 H 5.773500 3.529516 4.700066 3.060041 2.417208 36 37 38 39 40 36 O 0.000000 37 C 1.423370 0.000000 38 H 2.092117 1.097084 0.000000 39 H 2.086568 1.100033 1.788550 0.000000 40 H 2.026459 1.092484 1.788954 1.787063 0.000000 41 H 2.058991 2.542722 2.881411 2.363315 3.548546 42 H 4.293729 5.395446 5.288430 5.956605 6.135483 41 42 41 H 0.000000 42 H 4.141368 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264097 -1.276370 -0.218439 2 8 0 -2.697170 -2.259527 -1.156492 3 1 0 -3.437188 -1.885703 -1.663172 4 6 0 -3.465067 -0.477795 0.374119 5 6 0 -4.442825 -1.360640 1.162815 6 8 0 -5.089000 -2.321797 0.339356 7 1 0 -4.414923 -2.972887 0.085616 8 1 0 -3.907785 -1.838189 1.997464 9 1 0 -5.226819 -0.727386 1.589540 10 1 0 -4.014318 -0.028467 -0.469059 11 8 0 -3.048555 0.557632 1.281704 12 6 0 -2.135694 1.532477 0.756325 13 6 0 -0.924487 0.743944 0.283928 14 6 0 -1.324173 -0.238904 -0.802757 15 8 0 -0.044983 -0.682452 -1.241575 16 6 0 0.796084 0.468845 -1.181214 17 8 0 0.140608 1.444580 -0.328821 18 6 0 2.170820 0.107263 -0.668024 19 6 0 2.469869 -1.158035 -0.148742 20 6 0 3.742124 -1.444515 0.331964 21 6 0 4.744777 -0.465922 0.305624 22 6 0 4.458479 0.803557 -0.213623 23 6 0 3.178311 1.074049 -0.697258 24 1 0 2.962437 2.063131 -1.096372 25 1 0 5.216948 1.577858 -0.249226 26 8 0 5.960737 -0.846244 0.797206 27 6 0 6.999026 0.118731 0.843401 28 1 0 7.280249 0.458697 -0.163071 29 1 0 6.715769 0.988715 1.451526 30 1 0 7.853047 -0.381621 1.304945 31 1 0 3.984542 -2.424479 0.732803 32 1 0 1.698594 -1.920823 -0.133826 33 1 0 0.857546 0.941273 -2.172350 34 1 0 -1.832427 0.292079 -1.622490 35 1 0 -0.557629 0.189888 1.163064 36 8 0 -2.667734 2.274570 -0.298331 37 6 0 -3.685895 3.187367 0.096803 38 1 0 -4.542147 2.667238 0.543894 39 1 0 -3.296843 3.921479 0.817767 40 1 0 -4.005985 3.708167 -0.808642 41 1 0 -1.911723 2.180248 1.614519 42 1 0 -1.756074 -1.827619 0.583162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5960289 0.1222963 0.1098553 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1907.5865728736 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.19D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000499 0.000123 -0.000145 Ang= -0.06 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) = -1110.12279769 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417929 0.000945825 0.000119376 2 8 -0.000531653 -0.003841253 0.000055371 3 1 -0.000071635 0.001709121 0.000018600 4 6 -0.000349491 -0.000781279 -0.000212570 5 6 -0.001326515 -0.000324578 0.001078665 6 8 0.000619251 -0.000953522 -0.001613491 7 1 0.000371096 0.002324172 0.000502831 8 1 0.000277662 -0.000058428 -0.000900025 9 1 -0.000291450 0.000773320 0.000151703 10 1 -0.000145457 0.000210743 -0.000273183 11 8 -0.000108009 0.000900721 0.000983611 12 6 0.001317966 0.000237320 -0.001079144 13 6 0.000195844 0.000373517 -0.000021827 14 6 -0.000478315 -0.001169737 -0.000529595 15 8 0.000116168 0.000303033 -0.000132951 16 6 -0.000436095 0.000422866 0.000824641 17 8 0.000608401 -0.000349229 -0.000268910 18 6 0.000222916 0.000238832 0.000036172 19 6 -0.000214566 -0.000535081 0.000221309 20 6 -0.000392857 -0.000503906 0.000430941 21 6 -0.000176436 0.000539654 -0.000131811 22 6 -0.000188981 0.000310347 -0.000524514 23 6 0.000490622 0.000207478 0.000069713 24 1 -0.000324942 -0.000186787 0.000112051 25 1 0.000035159 -0.000222796 0.000253228 26 8 0.000267017 -0.000622049 -0.000248697 27 6 -0.000067605 0.000485542 0.000121718 28 1 0.000025440 -0.000344535 -0.000270032 29 1 -0.000279838 0.000075467 0.000222101 30 1 0.000315205 0.000045252 0.000129744 31 1 0.000235606 0.000232480 -0.000100021 32 1 -0.000015165 0.000341298 -0.000220248 33 1 -0.000023353 -0.000180752 -0.000348331 34 1 -0.000077263 -0.000422947 -0.000616870 35 1 0.000550553 -0.000067818 0.000686662 36 8 -0.000831640 -0.000485154 0.000209703 37 6 0.000522759 -0.000100616 0.000053679 38 1 -0.000073419 0.000380777 -0.000169618 39 1 -0.000017736 -0.000081443 0.000313484 40 1 -0.000217342 -0.000212765 -0.000179640 41 1 -0.000127963 -0.000399156 0.000429503 42 1 0.000178130 0.000786063 0.000816671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841253 RMS 0.000639668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002724619 RMS 0.000474487 Search for a local minimum. Step number 5 out of a maximum of 243 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 3 4 5 DE= -6.79D-04 DEPred=-5.65D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.5894D+00 7.6922D-01 Trust test= 1.20D+00 RLast= 2.56D-01 DXMaxT set to 9.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00289 0.00480 0.00555 0.00632 0.01080 Eigenvalues --- 0.01272 0.01393 0.01421 0.01477 0.01488 Eigenvalues --- 0.01623 0.01897 0.02009 0.02653 0.02779 Eigenvalues --- 0.02792 0.02813 0.02823 0.02836 0.02840 Eigenvalues --- 0.02846 0.02847 0.03130 0.04324 0.04523 Eigenvalues --- 0.04693 0.04729 0.05101 0.05235 0.05482 Eigenvalues --- 0.05855 0.06221 0.06381 0.06512 0.06692 Eigenvalues --- 0.07064 0.07571 0.07662 0.07922 0.08903 Eigenvalues --- 0.09690 0.10037 0.10116 0.10609 0.10658 Eigenvalues --- 0.11236 0.11850 0.13905 0.14847 0.15607 Eigenvalues --- 0.15847 0.15996 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.16241 0.16469 0.17526 0.18562 Eigenvalues --- 0.19574 0.20189 0.20895 0.22006 0.22828 Eigenvalues --- 0.23770 0.23863 0.24615 0.24992 0.24999 Eigenvalues --- 0.25051 0.25156 0.27266 0.28804 0.29118 Eigenvalues --- 0.30661 0.31009 0.31431 0.31489 0.31497 Eigenvalues --- 0.31653 0.31804 0.31890 0.31927 0.31958 Eigenvalues --- 0.32000 0.32028 0.32053 0.32057 0.32429 Eigenvalues --- 0.33211 0.33294 0.33444 0.33492 0.35892 Eigenvalues --- 0.36523 0.36700 0.38399 0.41698 0.42536 Eigenvalues --- 0.42777 0.43015 0.43135 0.43582 0.44063 Eigenvalues --- 0.46678 0.50000 0.50276 0.50368 0.54973 Eigenvalues --- 0.55801 0.56466 0.56533 0.59005 0.59137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.63418721D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.33407 -1.33407 Iteration 1 RMS(Cart)= 0.04990220 RMS(Int)= 0.00627726 Iteration 2 RMS(Cart)= 0.00626936 RMS(Int)= 0.00014807 Iteration 3 RMS(Cart)= 0.00013361 RMS(Int)= 0.00004613 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69516 0.00015 0.00131 -0.00127 0.00004 2.69520 R2 2.94650 -0.00087 0.00422 0.00081 0.00502 2.95152 R3 2.86667 -0.00022 -0.00353 -0.00442 -0.00799 2.85868 R4 2.07399 -0.00081 0.00224 -0.00039 0.00185 2.07585 R5 1.83615 0.00017 -0.00104 -0.00091 -0.00194 1.83420 R6 2.90149 -0.00191 0.00476 -0.00398 0.00078 2.90227 R7 2.08258 -0.00014 0.00388 0.00276 0.00665 2.08923 R8 2.71838 -0.00103 0.00102 -0.00639 -0.00538 2.71301 R9 2.68544 -0.00126 -0.00134 -0.00540 -0.00674 2.67870 R10 2.07952 0.00018 0.00318 0.00248 0.00566 2.08518 R11 2.06815 -0.00061 0.00362 0.00060 0.00422 2.07237 R12 1.83477 0.00044 -0.00017 -0.00010 -0.00027 1.83450 R13 2.71204 -0.00104 0.00945 0.00111 0.01060 2.72264 R14 2.87336 0.00013 0.00667 0.00430 0.01099 2.88435 R15 2.63620 -0.00068 -0.00518 -0.00225 -0.00743 2.62876 R16 2.07549 -0.00036 0.00475 0.00063 0.00538 2.08087 R17 2.87003 -0.00020 0.00393 -0.00074 0.00322 2.87325 R18 2.67300 -0.00013 -0.00843 -0.00358 -0.01198 2.66102 R19 2.08251 -0.00059 0.00276 0.00075 0.00352 2.08603 R20 2.68954 0.00007 -0.00661 -0.00165 -0.00825 2.68129 R21 2.08061 -0.00049 0.00421 0.00162 0.00583 2.08644 R22 2.69677 -0.00015 -0.00440 -0.00277 -0.00721 2.68956 R23 2.74387 0.00068 0.00098 0.00293 0.00389 2.74776 R24 2.85593 0.00003 -0.00199 0.00057 -0.00142 2.85451 R25 2.07811 -0.00028 0.00280 0.00041 0.00321 2.08132 R26 2.64566 0.00034 0.00023 -0.00268 -0.00245 2.64321 R27 2.63924 0.00005 -0.00201 -0.00432 -0.00633 2.63291 R28 2.62650 -0.00002 -0.00291 -0.00436 -0.00727 2.61923 R29 2.05010 -0.00040 0.00387 0.00020 0.00407 2.05417 R30 2.64808 0.00033 0.00019 -0.00225 -0.00206 2.64602 R31 2.05257 -0.00034 0.00356 0.00000 0.00356 2.05613 R32 2.64775 0.00010 -0.00109 -0.00387 -0.00496 2.64278 R33 2.58061 -0.00026 0.00063 -0.00019 0.00044 2.58105 R34 2.63608 0.00028 -0.00098 -0.00274 -0.00372 2.63236 R35 2.04936 -0.00034 0.00314 -0.00012 0.00302 2.05238 R36 2.05640 -0.00039 0.00339 0.00019 0.00358 2.05997 R37 2.68005 0.00004 -0.00038 0.00060 0.00022 2.68027 R38 2.07668 -0.00041 0.00264 0.00055 0.00319 2.07987 R39 2.07605 -0.00035 0.00253 0.00071 0.00324 2.07929 R40 2.06381 -0.00034 0.00133 0.00081 0.00214 2.06595 R41 2.68978 0.00019 -0.00014 0.00111 0.00097 2.69075 R42 2.07319 -0.00042 0.00203 0.00029 0.00232 2.07551 R43 2.07876 -0.00032 0.00181 0.00047 0.00228 2.08104 R44 2.06450 -0.00035 0.00168 0.00074 0.00242 2.06692 A1 1.94887 -0.00018 -0.00132 0.00490 0.00359 1.95246 A2 1.98914 0.00142 -0.00489 0.00735 0.00253 1.99166 A3 1.84908 -0.00082 -0.00397 -0.01278 -0.01676 1.83232 A4 1.84768 -0.00080 0.00224 -0.00162 0.00049 1.84817 A5 1.91368 0.00030 -0.00165 -0.00064 -0.00232 1.91137 A6 1.91562 0.00010 0.00994 0.00287 0.01282 1.92844 A7 1.88497 -0.00011 0.00839 -0.00231 0.00608 1.89105 A8 1.97275 -0.00182 -0.00672 -0.00589 -0.01268 1.96007 A9 1.87752 0.00053 -0.00245 0.00589 0.00320 1.88072 A10 1.96644 0.00074 -0.00354 -0.00229 -0.00579 1.96065 A11 1.88606 0.00045 -0.01621 0.00297 -0.01341 1.87265 A12 1.84852 0.00059 0.01463 0.00206 0.01676 1.86528 A13 1.91086 -0.00051 0.01455 -0.00270 0.01196 1.92282 A14 1.96147 -0.00272 0.00760 -0.00744 0.00011 1.96158 A15 1.90658 -0.00011 -0.00438 -0.00016 -0.00455 1.90203 A16 1.90050 0.00069 0.00882 0.00258 0.01136 1.91187 A17 1.94666 0.00199 -0.01751 0.01385 -0.00368 1.94298 A18 1.86665 0.00046 0.00226 -0.00784 -0.00566 1.86099 A19 1.87933 -0.00020 0.00410 -0.00108 0.00301 1.88234 A20 1.86430 0.00008 0.00444 -0.00324 0.00120 1.86550 A21 2.02877 0.00027 -0.00275 -0.00089 -0.00373 2.02504 A22 1.84227 -0.00062 0.01172 -0.00101 0.01071 1.85298 A23 1.97742 0.00013 -0.00163 0.00019 -0.00150 1.97592 A24 1.81758 0.00003 0.00837 -0.00716 0.00130 1.81888 A25 1.92282 -0.00002 0.00059 0.00146 0.00198 1.92480 A26 1.96729 0.00026 -0.01207 -0.00023 -0.01233 1.95496 A27 1.93346 0.00020 -0.00607 0.00598 -0.00015 1.93331 A28 1.92652 0.00014 -0.01164 -0.00534 -0.01699 1.90953 A29 2.06863 -0.00014 -0.00128 0.00224 0.00081 2.06944 A30 1.85257 0.00007 0.00217 -0.00140 0.00090 1.85347 A31 1.78110 0.00014 -0.00130 -0.00125 -0.00264 1.77845 A32 1.91033 -0.00040 0.01843 0.00184 0.02029 1.93062 A33 1.92191 0.00016 -0.00442 0.00402 -0.00043 1.92148 A34 1.90714 0.00034 -0.00317 0.00157 -0.00169 1.90545 A35 2.05163 -0.00007 -0.00245 0.00198 -0.00045 2.05118 A36 1.90772 0.00003 0.00304 -0.00156 0.00149 1.90920 A37 1.75764 0.00017 0.00067 0.00305 0.00375 1.76139 A38 1.91995 -0.00055 0.00360 -0.00625 -0.00263 1.91732 A39 1.91308 0.00004 -0.00152 0.00085 -0.00067 1.91241 A40 1.83926 0.00011 -0.00236 0.00338 0.00097 1.84023 A41 1.87644 -0.00011 0.00340 -0.00316 0.00020 1.87665 A42 1.93634 -0.00018 0.00305 0.00371 0.00681 1.94315 A43 1.91920 0.00020 -0.00083 0.00149 0.00065 1.91986 A44 1.95204 0.00027 -0.00570 -0.00095 -0.00665 1.94539 A45 1.83967 -0.00018 0.00310 -0.00180 0.00129 1.84096 A46 1.93692 0.00001 -0.00287 0.00036 -0.00253 1.93439 A47 1.83524 -0.00004 -0.00353 0.00358 0.00006 1.83530 A48 2.13706 -0.00016 -0.00080 0.00007 -0.00073 2.13633 A49 2.07541 0.00014 -0.00037 0.00043 0.00006 2.07546 A50 2.07064 0.00002 0.00114 -0.00053 0.00061 2.07126 A51 2.10609 0.00003 -0.00095 0.00002 -0.00093 2.10515 A52 2.08139 -0.00006 0.00026 -0.00152 -0.00126 2.08013 A53 2.09565 0.00003 0.00067 0.00148 0.00214 2.09780 A54 2.09962 -0.00010 0.00139 0.00066 0.00205 2.10166 A55 2.11519 0.00010 0.00056 0.00152 0.00208 2.11726 A56 2.06838 -0.00001 -0.00194 -0.00218 -0.00412 2.06426 A57 2.08689 0.00012 -0.00193 -0.00085 -0.00279 2.08410 A58 2.02178 -0.00024 0.00153 -0.00016 0.00135 2.02314 A59 2.17448 0.00013 0.00047 0.00101 0.00146 2.17595 A60 2.08483 -0.00007 0.00182 0.00007 0.00189 2.08672 A61 2.11316 0.00005 -0.00015 -0.00044 -0.00060 2.11256 A62 2.08519 0.00002 -0.00166 0.00037 -0.00130 2.08390 A63 2.11827 -0.00000 -0.00146 0.00062 -0.00084 2.11743 A64 2.08719 0.00003 0.00015 -0.00065 -0.00050 2.08669 A65 2.07768 -0.00002 0.00132 0.00002 0.00134 2.07903 A66 2.06475 -0.00002 -0.00128 0.00160 0.00031 2.06507 A67 1.94767 0.00016 -0.00137 -0.00151 -0.00288 1.94479 A68 1.94775 0.00006 0.00141 -0.00105 0.00036 1.94810 A69 1.84890 -0.00006 -0.00245 0.00146 -0.00100 1.84790 A70 1.90495 -0.00011 0.00345 -0.00019 0.00326 1.90821 A71 1.90570 -0.00001 0.00078 0.00148 0.00226 1.90796 A72 1.90762 -0.00005 -0.00204 -0.00007 -0.00211 1.90551 A73 1.98677 0.00018 -0.00306 0.00249 -0.00056 1.98621 A74 1.94699 0.00005 -0.00074 -0.00165 -0.00239 1.94460 A75 1.93577 -0.00002 0.00001 -0.00166 -0.00165 1.93412 A76 1.86003 0.00006 -0.00336 0.00120 -0.00216 1.85787 A77 1.90216 -0.00008 0.00296 0.00005 0.00300 1.90516 A78 1.91250 0.00001 0.00029 0.00133 0.00161 1.91411 A79 1.90570 -0.00001 0.00076 0.00083 0.00159 1.90729 D1 0.65759 0.00102 0.12448 0.12060 0.24504 0.90263 D2 -1.43503 0.00118 0.12604 0.11384 0.23990 -1.19513 D3 2.74014 0.00077 0.11929 0.11466 0.23396 2.97410 D4 1.08904 -0.00101 -0.01546 -0.01237 -0.02785 1.06119 D5 -0.99161 -0.00083 0.01051 -0.01644 -0.00590 -0.99751 D6 -3.09928 -0.00101 -0.00380 -0.01563 -0.01939 -3.11867 D7 -3.02013 0.00010 -0.02083 -0.00132 -0.02214 -3.04227 D8 1.18240 0.00028 0.00514 -0.00538 -0.00019 1.18222 D9 -0.92527 0.00010 -0.00917 -0.00458 -0.01368 -0.93894 D10 -0.95484 -0.00007 -0.00871 0.00084 -0.00792 -0.96276 D11 -3.03549 0.00010 0.01726 -0.00322 0.01404 -3.02145 D12 1.14002 -0.00008 0.00295 -0.00242 0.00055 1.14057 D13 -3.13480 -0.00034 0.01715 0.01480 0.03195 -3.10285 D14 -1.14775 0.00008 0.01419 0.02107 0.03526 -1.11249 D15 1.04651 0.00010 0.01283 0.02245 0.03530 1.08180 D16 0.99964 -0.00043 0.02029 0.00516 0.02546 1.02510 D17 2.98669 -0.00001 0.01734 0.01143 0.02877 3.01547 D18 -1.10223 0.00001 0.01598 0.01280 0.02881 -1.07343 D19 -1.06436 -0.00038 0.01592 0.00534 0.02124 -1.04312 D20 0.92269 0.00004 0.01296 0.01161 0.02456 0.94725 D21 3.11695 0.00006 0.01160 0.01298 0.02459 3.14154 D22 -1.12701 -0.00058 0.08128 -0.13536 -0.05418 -1.18120 D23 1.04325 -0.00002 0.06079 -0.12284 -0.06217 0.98108 D24 3.09132 0.00007 0.06826 -0.12276 -0.05465 3.03668 D25 0.94870 -0.00072 0.06305 -0.12962 -0.06642 0.88227 D26 3.11896 -0.00016 0.04256 -0.11711 -0.07441 3.04455 D27 -1.11616 -0.00007 0.05002 -0.11702 -0.06689 -1.18304 D28 2.99501 -0.00079 0.07963 -0.13024 -0.05060 2.94441 D29 -1.11791 -0.00022 0.05914 -0.11772 -0.05859 -1.17650 D30 0.93016 -0.00014 0.06661 -0.11764 -0.05107 0.87909 D31 0.99371 0.00071 -0.01187 0.00600 -0.00590 0.98781 D32 -3.12436 -0.00068 -0.01229 -0.00137 -0.01379 -3.13815 D33 -1.09476 -0.00009 -0.01642 0.00189 -0.01435 -1.10912 D34 1.22387 -0.00146 -0.09151 -0.12220 -0.21371 1.01016 D35 -0.92406 -0.00079 -0.07825 -0.12686 -0.20511 -1.12917 D36 -2.97461 -0.00191 -0.07491 -0.12843 -0.20335 3.10523 D37 -1.01323 0.00002 0.00861 -0.00606 0.00259 -1.01064 D38 1.09221 -0.00035 0.01616 -0.00483 0.01134 1.10356 D39 -3.08869 -0.00002 0.01331 -0.00208 0.01118 -3.07751 D40 1.06388 -0.00025 -0.00257 0.00089 -0.00166 1.06222 D41 3.10747 -0.00005 -0.01461 -0.00349 -0.01803 3.08944 D42 -1.00464 0.00011 -0.01964 0.00235 -0.01726 -1.02191 D43 -1.07690 -0.00001 -0.00808 0.00047 -0.00764 -1.08453 D44 0.96670 0.00019 -0.02012 -0.00392 -0.02401 0.94269 D45 3.13777 0.00036 -0.02516 0.00192 -0.02324 3.11453 D46 3.03686 -0.00044 0.00836 -0.00829 -0.00000 3.03686 D47 -1.20272 -0.00024 -0.00368 -0.01268 -0.01638 -1.21911 D48 0.96834 -0.00008 -0.00872 -0.00684 -0.01561 0.95273 D49 1.22997 0.00028 -0.00566 -0.00646 -0.01210 1.21787 D50 -2.99403 -0.00044 0.00851 -0.00663 0.00187 -2.99216 D51 -0.80522 0.00003 -0.01111 -0.00155 -0.01267 -0.81789 D52 -1.13504 -0.00007 -0.00751 -0.00239 -0.00979 -1.14482 D53 2.97723 -0.00023 -0.00355 -0.00711 -0.01055 2.96668 D54 0.95934 -0.00015 -0.00354 -0.00718 -0.01062 0.94871 D55 2.93360 -0.00006 0.00129 -0.00138 -0.00008 2.93352 D56 0.76269 -0.00023 0.00524 -0.00610 -0.00084 0.76184 D57 -1.25521 -0.00014 0.00525 -0.00616 -0.00092 -1.25613 D58 0.89785 -0.00014 -0.00065 -0.00610 -0.00679 0.89106 D59 -1.27307 -0.00031 0.00331 -0.01081 -0.00755 -1.28062 D60 2.99222 -0.00023 0.00332 -0.01088 -0.00762 2.98460 D61 -2.69711 -0.00003 0.01089 0.00733 0.01827 -2.67884 D62 -0.57791 0.00018 -0.00580 0.00085 -0.00492 -0.58283 D63 1.44945 -0.00014 0.01278 0.00399 0.01678 1.46623 D64 -2.71416 -0.00027 0.00635 0.00217 0.00858 -2.70558 D65 -0.64560 0.00023 0.00167 0.00721 0.00888 -0.63672 D66 1.37741 -0.00029 0.00548 0.00197 0.00748 1.38489 D67 0.30886 -0.00019 -0.00478 -0.00791 -0.01268 0.29617 D68 2.44834 -0.00005 -0.00772 -0.00887 -0.01657 2.43177 D69 -1.68545 -0.00002 -0.00985 -0.00484 -0.01465 -1.70011 D70 0.19123 -0.00003 0.00808 0.00479 0.01290 0.20413 D71 -1.93853 0.00011 0.00555 0.00288 0.00845 -1.93008 D72 2.23808 0.00006 0.01026 0.00411 0.01439 2.25247 D73 -0.14992 0.00001 -0.01514 -0.01141 -0.02653 -0.17645 D74 3.00499 0.00003 -0.01295 -0.00932 -0.02225 2.98274 D75 1.94510 -0.00008 -0.01257 -0.01353 -0.02613 1.91898 D76 -1.18317 -0.00006 -0.01037 -0.01144 -0.02185 -1.20502 D77 -2.28907 -0.00012 -0.01421 -0.01616 -0.03036 -2.31943 D78 0.86584 -0.00010 -0.01202 -0.01408 -0.02608 0.83975 D79 -3.12454 0.00005 0.00098 0.00291 0.00389 -3.12065 D80 0.02789 0.00006 0.00324 0.00521 0.00845 0.03634 D81 0.00377 0.00003 -0.00122 0.00083 -0.00038 0.00339 D82 -3.12698 0.00004 0.00104 0.00314 0.00418 -3.12280 D83 3.12040 -0.00005 -0.00138 -0.00329 -0.00468 3.11573 D84 -0.01137 -0.00005 -0.00189 -0.00310 -0.00500 -0.01637 D85 -0.00839 -0.00003 0.00074 -0.00129 -0.00055 -0.00894 D86 -3.14016 -0.00002 0.00023 -0.00110 -0.00087 -3.14103 D87 0.00247 -0.00000 0.00086 0.00071 0.00157 0.00404 D88 -3.13708 0.00001 0.00008 0.00094 0.00102 -3.13607 D89 3.13313 -0.00001 -0.00142 -0.00163 -0.00306 3.13007 D90 -0.00642 -0.00001 -0.00220 -0.00141 -0.00361 -0.01003 D91 -0.00424 -0.00002 0.00002 -0.00181 -0.00180 -0.00604 D92 -3.13886 -0.00001 -0.00793 -0.00212 -0.01004 3.13429 D93 3.13537 -0.00003 0.00078 -0.00203 -0.00125 3.13411 D94 0.00075 -0.00002 -0.00716 -0.00234 -0.00950 -0.00875 D95 -0.00026 0.00002 -0.00050 0.00136 0.00086 0.00060 D96 -3.13757 0.00003 -0.00116 0.00160 0.00044 -3.13713 D97 3.13370 0.00001 0.00819 0.00169 0.00987 -3.13961 D98 -0.00361 0.00002 0.00753 0.00193 0.00945 0.00584 D99 -3.09971 -0.00022 -0.01593 -0.02241 -0.03833 -3.13804 D100 0.04925 -0.00021 -0.02430 -0.02273 -0.04704 0.00221 D101 0.00666 0.00000 0.00011 0.00020 0.00031 0.00697 D102 3.13849 0.00000 0.00061 0.00001 0.00062 3.13911 D103 -3.13914 -0.00000 0.00077 -0.00004 0.00072 -3.13842 D104 -0.00731 -0.00001 0.00126 -0.00023 0.00103 -0.00628 D105 -1.11214 0.00016 0.01376 0.01682 0.03059 -1.08156 D106 1.02440 0.00017 0.01824 0.01474 0.03298 1.05738 D107 3.09890 0.00011 0.01506 0.01497 0.03003 3.12893 D108 -1.06648 -0.00001 -0.00907 -0.00557 -0.01464 -1.08112 D109 1.05748 -0.00009 -0.00580 -0.00782 -0.01361 1.04387 D110 3.12986 -0.00008 -0.00690 -0.00700 -0.01390 3.11596 Item Value Threshold Converged? Maximum Force 0.002725 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.397037 0.001800 NO RMS Displacement 0.053036 0.001200 NO Predicted change in Energy=-1.093242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063438 0.038717 -0.002410 2 8 0 -0.199113 -0.003332 1.416737 3 1 0 0.619373 0.336999 1.812153 4 6 0 1.250703 -0.655896 -0.482001 5 6 0 1.300602 -2.140768 -0.092902 6 8 0 1.408760 -2.328522 1.307947 7 1 0 0.644017 -1.887209 1.711458 8 1 0 0.408382 -2.648073 -0.498043 9 1 0 2.185617 -2.607957 -0.541373 10 1 0 2.099122 -0.155793 0.020363 11 8 0 1.412383 -0.592917 -1.907138 12 6 0 1.399819 0.725886 -2.487132 13 6 0 0.063773 1.350417 -2.093899 14 6 0 -0.026982 1.436951 -0.578619 15 8 0 -1.186363 2.240197 -0.424216 16 6 0 -1.139230 3.182302 -1.489986 17 8 0 -0.196607 2.680274 -2.476748 18 6 0 -2.507247 3.399125 -2.092691 19 6 0 -3.603771 2.591834 -1.772765 20 6 0 -4.837146 2.808640 -2.366802 21 6 0 -5.002698 3.838051 -3.301417 22 6 0 -3.913171 4.652408 -3.626317 23 6 0 -2.681026 4.427276 -3.016773 24 1 0 -1.836030 5.064864 -3.277083 25 1 0 -4.012862 5.460998 -4.344507 26 8 0 -6.253409 3.963888 -3.835632 27 6 0 -6.476957 4.987767 -4.791341 28 1 0 -6.306663 5.985492 -4.359014 29 1 0 -5.837954 4.861124 -5.678094 30 1 0 -7.525199 4.896285 -5.088021 31 1 0 -5.698828 2.190827 -2.122505 32 1 0 -3.481916 1.798498 -1.039704 33 1 0 -0.713047 4.133286 -1.133541 34 1 0 0.851274 1.974694 -0.180463 35 1 0 -0.718225 0.680994 -2.492522 36 8 0 2.452192 1.525605 -2.053464 37 6 0 3.724680 1.117009 -2.544652 38 1 0 3.982381 0.106766 -2.199274 39 1 0 3.744611 1.138639 -3.645498 40 1 0 4.451954 1.835633 -2.156096 41 1 0 1.467724 0.545147 -3.571222 42 1 0 -0.931726 -0.513265 -0.387212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426238 0.000000 3 H 1.961591 0.970617 0.000000 4 C 1.561877 2.476492 2.578286 0.000000 5 C 2.572732 3.016088 3.198849 1.535817 0.000000 6 O 3.080295 2.829063 2.825306 2.454908 1.417508 7 H 2.673392 2.084879 2.226622 2.587559 1.936779 8 H 2.772563 3.321157 3.780499 2.162991 1.103428 9 H 3.514770 4.037970 4.082274 2.165208 1.096650 10 H 2.171409 2.693509 2.375502 1.105572 2.142567 11 O 2.490984 3.740679 3.914937 1.435661 2.387424 12 C 2.964315 4.281184 4.386818 2.439694 3.736293 13 C 2.472058 3.771779 4.073444 2.834134 4.209764 14 C 1.512748 2.466879 2.709881 2.453940 3.846879 15 O 2.507070 3.065485 3.447346 3.785497 5.048527 16 C 3.640376 4.413743 4.700271 4.632448 6.019942 17 O 3.621865 4.728739 4.954939 4.147741 5.582724 18 C 4.651218 5.405579 5.865166 5.758446 7.013507 19 C 4.710258 5.338493 5.980875 5.981617 7.019426 20 C 6.004258 6.613146 7.303853 7.253784 8.206047 21 C 7.050864 7.751879 8.367415 8.200591 9.261341 22 C 7.017072 7.804008 8.291180 8.045521 9.263676 23 C 5.932757 6.741379 7.137332 6.908125 8.218369 24 H 6.255216 7.099159 7.367634 7.075839 8.479305 25 H 7.990801 8.808833 9.252969 8.946534 10.202740 26 O 8.271415 8.943195 9.606609 9.428730 10.408551 27 C 9.410642 10.142122 10.751450 10.494669 11.549102 28 H 9.660331 10.321215 10.860881 10.782070 11.920834 29 H 9.424120 10.285722 10.875135 10.377183 11.453376 30 H 10.253648 10.953980 11.607478 11.360396 12.343666 31 H 6.394060 6.898365 7.670585 7.687071 8.477855 32 H 3.982311 4.478559 5.204771 5.360295 6.267913 33 H 4.297319 4.886682 4.986406 5.217000 6.670942 34 H 2.148583 2.750808 2.589660 2.677774 4.140844 35 H 2.653663 4.002510 4.520810 3.115469 4.218552 36 O 3.570161 4.627025 4.440157 2.944829 4.314192 37 C 4.687808 5.687171 5.406764 3.676722 4.743453 38 H 4.604291 5.529245 5.239692 3.315531 4.084135 39 H 5.383601 6.517920 6.340007 4.409949 5.417438 40 H 5.315641 6.146492 5.716781 4.388431 5.477185 41 H 3.916293 5.287619 5.453783 3.321579 4.397815 42 H 1.098490 2.012706 2.822421 2.189137 2.778249 6 7 8 9 10 6 O 0.000000 7 H 0.970778 0.000000 8 H 2.089132 2.348687 0.000000 9 H 2.025235 2.823341 1.778216 0.000000 10 H 2.618249 2.823993 3.055947 2.517169 0.000000 11 O 3.653644 3.919160 2.686491 2.554132 2.092355 12 C 4.871562 5.002765 4.040176 3.939284 2.748438 13 C 5.188077 5.029876 4.318963 4.751977 3.298700 14 C 4.449638 4.092033 4.108948 4.610668 2.723220 15 O 5.532472 4.994685 5.142358 5.906655 4.090578 16 C 6.685048 6.255330 6.113291 6.744002 4.889882 17 O 6.479904 6.253768 5.715992 6.114413 4.421448 18 C 7.726926 7.235146 6.900174 7.779112 6.190401 19 C 7.669821 7.088395 6.721526 7.878525 6.579343 20 C 8.882880 8.290135 7.796380 9.054883 7.911904 21 C 10.018965 9.475912 8.899915 10.041948 8.798912 22 C 10.069920 9.593039 9.042065 9.971208 8.518493 23 C 9.003908 8.560654 8.120899 8.905409 7.285501 24 H 9.285113 8.908844 8.499991 9.084598 7.322146 25 H 11.046305 10.599877 10.004985 10.862458 9.378528 26 O 11.169587 10.610374 9.961776 11.191892 10.079943 27 C 12.365837 11.843140 11.142098 12.279960 11.097650 28 H 12.679315 12.130210 11.599024 12.670460 11.293872 29 H 12.369747 11.923146 11.056114 12.105814 10.983580 30 H 13.149976 12.608917 11.871265 13.087612 12.010272 31 H 9.094522 8.459393 7.959387 9.364442 8.420602 32 H 6.816339 6.178726 5.932942 7.196256 6.007577 33 H 7.226195 6.795734 6.902774 7.361879 5.256994 34 H 4.587354 4.305416 4.654780 4.786587 2.477181 35 H 5.293847 5.111244 4.041024 4.801716 3.866813 36 O 5.219399 5.393647 4.900620 4.409514 2.693049 37 C 5.663717 6.052295 5.418697 4.500801 3.292683 38 H 4.985455 5.514929 4.822531 3.653316 2.922737 39 H 6.481823 6.889588 5.947780 5.109113 4.221578 40 H 6.212955 6.581635 6.261249 5.243006 3.773403 41 H 5.662839 5.873802 4.556675 4.431413 3.713416 42 H 3.412711 2.962280 2.523009 3.758899 3.078951 11 12 13 14 15 11 O 0.000000 12 C 1.440760 0.000000 13 C 2.372799 1.526332 0.000000 14 C 2.820833 2.486724 1.520460 0.000000 15 O 4.120567 3.638282 2.267684 1.418876 0.000000 16 C 4.575699 3.670838 2.273264 2.261401 1.423252 17 O 3.691488 2.523552 1.408151 2.275416 2.320812 18 C 5.597707 4.750469 3.287453 3.506317 2.423150 19 C 5.943273 5.387764 3.885245 3.943750 2.790358 20 C 7.130111 6.576631 5.120537 5.311950 4.174324 21 C 7.920275 7.165253 5.771962 6.159274 5.039428 22 C 7.670106 6.703967 5.391431 5.893224 4.848473 23 C 6.571881 5.534808 4.225242 4.683010 3.706572 24 H 6.666290 5.470053 4.336622 4.869920 4.066898 25 H 8.486692 7.427534 6.211366 6.801626 5.807869 26 O 9.124030 8.418730 7.054832 7.467392 6.346954 27 C 10.084857 9.247519 7.955354 8.482777 7.389946 28 H 10.434118 9.516158 8.197385 8.626413 7.465074 29 H 9.825174 8.925681 7.746088 8.455590 7.490646 30 H 10.960371 10.188857 8.895530 9.408771 8.305825 31 H 7.639694 7.257396 5.823631 5.926361 4.821718 32 H 5.515928 5.203545 3.726126 3.504267 2.417330 33 H 5.239551 4.231641 3.044683 2.837049 2.076284 34 H 3.144658 2.679766 2.161277 1.104096 2.069268 35 H 2.550493 2.118527 1.103879 2.170786 2.632139 36 O 2.364476 1.391081 2.395176 2.886058 4.050206 37 C 2.945672 2.358233 3.695929 4.247660 5.465907 38 H 2.679513 2.671292 4.112574 4.524479 5.866709 39 H 3.385184 2.647684 4.000110 4.870283 5.992044 40 H 3.898568 3.264453 4.415364 4.765317 5.912166 41 H 2.016786 1.101149 2.191351 3.461955 4.452080 42 H 2.794882 3.373612 2.716084 2.158366 2.765460 16 17 18 19 20 16 C 0.000000 17 O 1.454053 0.000000 18 C 1.510542 2.450164 0.000000 19 C 2.550016 3.480257 1.398728 0.000000 20 C 3.818771 4.643616 2.419140 1.386036 0.000000 21 C 4.317137 5.011890 2.807303 2.418022 1.400214 22 C 3.797351 4.361613 2.428857 2.788790 2.416524 23 C 2.501634 3.084798 1.393276 2.401637 2.773319 24 H 2.687618 3.002418 2.151279 3.391720 3.863400 25 H 4.647420 5.077870 3.404244 3.874702 3.409658 26 O 5.680472 6.338698 4.170196 3.627470 2.344752 27 C 6.530695 7.079878 5.056194 4.807025 3.649105 28 H 6.541526 7.197234 5.124556 5.050864 4.027503 29 H 6.514345 6.843210 5.107461 5.039131 4.022308 30 H 7.527563 8.089359 6.032689 5.628412 4.357629 31 H 4.708825 5.535294 3.412779 2.161570 1.088057 32 H 2.757869 3.692679 2.149597 1.087018 2.149005 33 H 1.101389 2.045033 2.162896 3.337810 4.503756 34 H 2.671193 2.620844 4.118893 4.771134 6.150907 35 H 2.727428 2.066266 3.278521 3.534931 4.637692 36 O 3.995055 2.920371 5.301664 6.155512 7.408023 37 C 5.388448 4.221954 6.652009 7.515126 8.729152 38 H 6.016054 4.915676 7.277792 7.994197 9.225630 39 H 5.716179 4.390423 6.826912 7.721246 8.835753 40 H 5.789522 4.735542 7.132952 8.100216 9.342298 41 H 4.252333 2.920041 5.111911 5.757034 6.806278 42 H 3.862174 3.886548 4.549475 4.324491 5.496011 21 22 23 24 25 21 C 0.000000 22 C 1.398502 0.000000 23 C 2.412129 1.392986 0.000000 24 H 3.396093 2.146299 1.090091 0.000000 25 H 2.168356 1.086073 2.145985 2.456607 0.000000 26 O 1.365833 2.448385 3.694209 4.586651 2.742324 27 C 2.390640 2.835974 4.227569 4.882328 2.548602 28 H 2.725865 2.835976 4.168320 4.690916 2.353046 29 H 2.718993 2.821017 4.151752 4.671376 2.338645 30 H 3.267236 3.904204 5.289240 5.972819 3.634312 31 H 2.141909 3.392551 3.861158 4.951196 4.298115 32 H 3.404100 3.875738 3.385364 4.287651 4.961606 33 H 4.815388 4.089525 2.739696 2.593010 4.791859 34 H 6.890677 6.460959 5.151403 5.134181 7.290638 35 H 5.383124 5.221618 4.261696 4.591660 6.093679 36 O 7.904440 7.264200 5.974745 5.693193 7.907789 37 C 9.172997 8.485623 7.225914 6.858827 9.054241 38 H 9.791264 9.221662 7.983489 7.719995 9.858689 39 H 9.160820 8.425471 7.245636 6.833340 8.907851 40 H 9.732003 8.948245 7.637852 7.157045 9.464964 41 H 7.265148 6.769539 5.708806 5.606171 7.402729 42 H 6.633201 6.787120 5.863752 6.347019 7.800347 26 27 28 29 30 26 O 0.000000 27 C 1.418337 0.000000 28 H 2.088934 1.100620 0.000000 29 H 2.091004 1.100315 1.795512 0.000000 30 H 2.013776 1.093252 1.789597 1.787798 0.000000 31 H 2.527075 3.943481 4.446450 4.448825 4.410149 32 H 4.493028 5.763374 6.043834 6.036990 6.506404 33 H 6.166491 6.879848 6.717357 6.888206 7.913628 34 H 8.233692 9.167430 9.207760 9.126948 10.138300 35 H 6.574162 7.549560 7.927933 7.337096 8.416662 36 O 9.214599 9.960534 10.095726 9.643140 10.959852 37 C 10.456271 11.140187 11.296985 10.736890 12.137192 38 H 11.060129 11.829655 12.045261 11.451859 12.794873 39 H 10.391275 10.982222 11.181646 10.479212 11.967013 40 H 11.043329 11.675683 11.739762 11.288944 12.704959 41 H 8.448290 9.183873 9.521505 8.742968 10.104739 42 H 7.762527 8.967012 9.321964 8.997142 9.738313 31 32 33 34 35 31 H 0.000000 32 H 2.498215 0.000000 33 H 5.441435 3.623075 0.000000 34 H 6.835354 4.421071 2.831074 0.000000 35 H 5.217558 3.316245 3.710145 3.079383 0.000000 36 O 8.178411 6.026260 4.202975 2.504547 3.310239 37 C 9.493881 7.393532 5.548205 3.818570 4.464552 38 H 9.903283 7.740949 6.276599 4.167564 4.744621 39 H 9.623157 7.710270 5.928622 4.590954 4.632030 40 H 10.157050 8.012116 5.744742 4.109424 5.308213 41 H 7.494432 5.698983 4.855182 3.731067 2.441398 42 H 5.748793 3.503351 4.711186 3.067861 2.429849 36 37 38 39 40 36 O 0.000000 37 C 1.423883 0.000000 38 H 2.091852 1.098311 0.000000 39 H 2.086783 1.101239 1.792445 0.000000 40 H 2.026253 1.093767 1.792022 1.790099 0.000000 41 H 2.057684 2.544547 2.897916 2.354138 3.545922 42 H 4.287690 5.384650 5.274131 5.934083 6.134353 41 42 41 H 0.000000 42 H 4.124987 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251150 -1.272725 -0.195863 2 8 0 -2.663925 -2.279905 -1.117471 3 1 0 -3.243584 -1.869613 -1.779100 4 6 0 -3.466102 -0.477749 0.379779 5 6 0 -4.443804 -1.381300 1.145564 6 8 0 -5.115716 -2.293784 0.293955 7 1 0 -4.431902 -2.818520 -0.152654 8 1 0 -3.894756 -1.908068 1.944698 9 1 0 -5.218027 -0.765700 1.619122 10 1 0 -4.019362 -0.043262 -0.473107 11 8 0 -3.059810 0.558963 1.286022 12 6 0 -2.134186 1.530377 0.761269 13 6 0 -0.910371 0.744505 0.298266 14 6 0 -1.321341 -0.236765 -0.788018 15 8 0 -0.052834 -0.678904 -1.244760 16 6 0 0.792147 0.464642 -1.181882 17 8 0 0.142285 1.442583 -0.324222 18 6 0 2.166203 0.105019 -0.667704 19 6 0 2.456838 -1.148348 -0.119033 20 6 0 3.724830 -1.430453 0.364404 21 6 0 4.734215 -0.461281 0.314928 22 6 0 4.454492 0.794205 -0.233995 23 6 0 3.177537 1.061822 -0.722026 24 1 0 2.966744 2.043612 -1.146237 25 1 0 5.218582 1.564042 -0.289408 26 8 0 5.945394 -0.834243 0.824285 27 6 0 7.003507 0.110035 0.803880 28 1 0 7.263053 0.400914 -0.225386 29 1 0 6.754482 1.010531 1.385076 30 1 0 7.859397 -0.389828 1.265170 31 1 0 3.964673 -2.403190 0.788816 32 1 0 1.678873 -1.906935 -0.088639 33 1 0 0.856961 0.940088 -2.173248 34 1 0 -1.840788 0.299910 -1.601149 35 1 0 -0.535735 0.206623 1.186455 36 8 0 -2.657367 2.272940 -0.292291 37 6 0 -3.681519 3.181838 0.098170 38 1 0 -4.546002 2.653736 0.522507 39 1 0 -3.301988 3.905415 0.836492 40 1 0 -3.984129 3.715124 -0.807566 41 1 0 -1.906789 2.179316 1.621326 42 1 0 -1.751689 -1.818343 0.616246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5994648 0.1225526 0.1101175 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1909.4259279234 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.13D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000162 0.000321 0.000132 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12364459 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000430982 -0.000990202 -0.000326852 2 8 -0.000177796 -0.004658203 0.002002933 3 1 0.001079588 0.003100279 -0.000098978 4 6 0.000960230 -0.000594118 0.003864703 5 6 -0.002509912 -0.002380105 -0.000150490 6 8 0.003273111 0.000078299 -0.000386761 7 1 -0.002744870 0.001006931 -0.000454302 8 1 0.001360437 0.000066518 -0.001055049 9 1 -0.001593622 0.001974395 -0.000211971 10 1 -0.001582487 0.000199043 -0.002237383 11 8 -0.001292802 0.004278404 -0.000625526 12 6 -0.000727732 -0.001900387 -0.004661823 13 6 0.004808780 -0.004011666 0.001526056 14 6 -0.000981220 -0.002040120 -0.001180665 15 8 -0.002207721 0.000602541 0.000816897 16 6 0.000098780 0.003421082 -0.001071068 17 8 0.000375102 0.002954983 -0.000609632 18 6 0.001401628 -0.001029399 0.002001308 19 6 0.001530446 -0.002547676 0.002943746 20 6 -0.004932445 -0.002106505 0.000158813 21 6 -0.001161461 -0.000099327 -0.001092748 22 6 -0.000623775 0.003373721 -0.002981117 23 6 0.002736291 0.002401053 -0.000784689 24 1 -0.001363286 -0.000832191 0.000278922 25 1 0.000125987 -0.001021682 0.000867870 26 8 0.000418853 -0.000370491 0.000468087 27 6 -0.000049338 0.000780012 -0.000276991 28 1 -0.000197289 -0.001234558 -0.001134511 29 1 -0.000719244 0.000424315 0.001194289 30 1 0.001029133 0.000261945 0.000381431 31 1 0.001338860 0.000711269 -0.000192968 32 1 -0.000335217 0.001237447 -0.001234773 33 1 -0.000037449 -0.001198838 -0.000868200 34 1 -0.001027703 -0.001224214 -0.001532148 35 1 0.001223110 -0.000028784 0.002866417 36 8 0.000041466 0.000491088 0.000874634 37 6 0.001011907 0.000005153 0.000301475 38 1 -0.000121804 0.001243709 -0.000747585 39 1 0.000150255 -0.000228026 0.001186129 40 1 -0.000622125 -0.000921599 -0.000607065 41 1 0.000368972 -0.001030500 0.002202674 42 1 0.001245381 0.001836402 0.000586910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932445 RMS 0.001709468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003904549 RMS 0.001031140 Search for a local minimum. Step number 6 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.47D-04 DEPred=-1.09D-03 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 1.5894D+00 1.8130D+00 Trust test= 7.75D-01 RLast= 6.04D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00485 0.00546 0.00736 0.01085 Eigenvalues --- 0.01258 0.01393 0.01420 0.01477 0.01488 Eigenvalues --- 0.01897 0.02007 0.02094 0.02653 0.02789 Eigenvalues --- 0.02800 0.02813 0.02823 0.02836 0.02840 Eigenvalues --- 0.02846 0.02847 0.03160 0.04392 0.04575 Eigenvalues --- 0.04732 0.04743 0.05126 0.05294 0.05610 Eigenvalues --- 0.05833 0.06285 0.06389 0.06523 0.06700 Eigenvalues --- 0.07047 0.07586 0.07683 0.07902 0.08899 Eigenvalues --- 0.09691 0.10048 0.10137 0.10630 0.10672 Eigenvalues --- 0.11253 0.11873 0.14391 0.14987 0.15554 Eigenvalues --- 0.15863 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16080 0.16234 0.16808 0.17707 0.18591 Eigenvalues --- 0.19543 0.20491 0.20835 0.22006 0.22896 Eigenvalues --- 0.23792 0.23892 0.24711 0.24991 0.25004 Eigenvalues --- 0.25024 0.25168 0.27305 0.28889 0.29121 Eigenvalues --- 0.30661 0.31084 0.31435 0.31489 0.31555 Eigenvalues --- 0.31669 0.31810 0.31889 0.31946 0.31961 Eigenvalues --- 0.32002 0.32030 0.32053 0.32057 0.32807 Eigenvalues --- 0.33264 0.33356 0.33491 0.33768 0.35842 Eigenvalues --- 0.36551 0.36798 0.38420 0.41490 0.42332 Eigenvalues --- 0.42640 0.43028 0.43145 0.43640 0.44191 Eigenvalues --- 0.46737 0.50008 0.50254 0.50360 0.55606 Eigenvalues --- 0.56160 0.56514 0.57562 0.59044 0.59187 RFO step: Lambda=-1.48321670D-03 EMin= 2.27053606D-03 Quartic linear search produced a step of -0.11724. Iteration 1 RMS(Cart)= 0.03822569 RMS(Int)= 0.00188795 Iteration 2 RMS(Cart)= 0.00194250 RMS(Int)= 0.00002407 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00002325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69520 0.00185 -0.00000 0.00318 0.00318 2.69838 R2 2.95152 -0.00244 -0.00059 0.00177 0.00115 2.95267 R3 2.85868 0.00063 0.00094 -0.00191 -0.00099 2.85769 R4 2.07585 -0.00211 -0.00022 -0.00406 -0.00428 2.07157 R5 1.83420 0.00196 0.00023 0.00234 0.00256 1.83676 R6 2.90227 -0.00137 -0.00009 -0.00252 -0.00261 2.89966 R7 2.08923 -0.00214 -0.00078 -0.00103 -0.00181 2.08742 R8 2.71301 -0.00028 0.00063 -0.00555 -0.00489 2.70811 R9 2.67870 -0.00094 0.00079 -0.00588 -0.00509 2.67361 R10 2.08518 -0.00074 -0.00066 0.00140 0.00074 2.08592 R11 2.07237 -0.00204 -0.00049 -0.00259 -0.00308 2.06929 R12 1.83450 0.00243 0.00003 0.00394 0.00397 1.83848 R13 2.72264 -0.00390 -0.00124 -0.00328 -0.00450 2.71814 R14 2.88435 -0.00125 -0.00129 0.00118 -0.00007 2.88428 R15 2.62876 0.00100 0.00087 -0.00373 -0.00286 2.62590 R16 2.08087 -0.00198 -0.00063 -0.00240 -0.00303 2.07784 R17 2.87325 -0.00074 -0.00038 -0.00065 -0.00108 2.87218 R18 2.66102 0.00359 0.00140 -0.00123 0.00018 2.66120 R19 2.08603 -0.00188 -0.00041 -0.00242 -0.00283 2.08319 R20 2.68129 0.00256 0.00097 0.00057 0.00154 2.68283 R21 2.08644 -0.00197 -0.00068 -0.00108 -0.00177 2.08467 R22 2.68956 0.00190 0.00085 -0.00182 -0.00097 2.68859 R23 2.74776 0.00077 -0.00046 0.00444 0.00399 2.75176 R24 2.85451 0.00048 0.00017 0.00043 0.00060 2.85511 R25 2.08132 -0.00133 -0.00038 -0.00187 -0.00224 2.07908 R26 2.64321 0.00210 0.00029 0.00300 0.00328 2.64650 R27 2.63291 0.00290 0.00074 0.00134 0.00209 2.63500 R28 2.61923 0.00310 0.00085 0.00084 0.00169 2.62092 R29 2.05417 -0.00177 -0.00048 -0.00207 -0.00255 2.05162 R30 2.64602 0.00184 0.00024 0.00293 0.00317 2.64919 R31 2.05613 -0.00151 -0.00042 -0.00192 -0.00233 2.05380 R32 2.64278 0.00230 0.00058 0.00144 0.00202 2.64481 R33 2.58105 -0.00070 -0.00005 -0.00117 -0.00122 2.57983 R34 2.63236 0.00238 0.00044 0.00250 0.00293 2.63530 R35 2.05238 -0.00135 -0.00035 -0.00186 -0.00221 2.05017 R36 2.05997 -0.00161 -0.00042 -0.00190 -0.00232 2.05765 R37 2.68027 0.00005 -0.00003 0.00056 0.00053 2.68080 R38 2.07987 -0.00160 -0.00037 -0.00208 -0.00245 2.07742 R39 2.07929 -0.00143 -0.00038 -0.00169 -0.00207 2.07722 R40 2.06595 -0.00111 -0.00025 -0.00172 -0.00198 2.06397 R41 2.69075 0.00030 -0.00011 0.00169 0.00158 2.69233 R42 2.07551 -0.00141 -0.00027 -0.00224 -0.00251 2.07299 R43 2.08104 -0.00119 -0.00027 -0.00168 -0.00195 2.07909 R44 2.06692 -0.00123 -0.00028 -0.00186 -0.00215 2.06477 A1 1.95246 -0.00059 -0.00042 -0.00323 -0.00359 1.94887 A2 1.99166 0.00177 -0.00030 0.00361 0.00336 1.99502 A3 1.83232 0.00013 0.00196 -0.00771 -0.00579 1.82653 A4 1.84817 -0.00100 -0.00006 0.00402 0.00383 1.85199 A5 1.91137 0.00022 0.00027 -0.00198 -0.00172 1.90965 A6 1.92844 -0.00055 -0.00150 0.00518 0.00372 1.93217 A7 1.89105 -0.00176 -0.00071 -0.00587 -0.00659 1.88446 A8 1.96007 -0.00037 0.00149 -0.00567 -0.00412 1.95596 A9 1.88072 -0.00043 -0.00038 -0.00041 -0.00077 1.87994 A10 1.96065 0.00088 0.00068 0.00438 0.00496 1.96561 A11 1.87265 0.00145 0.00157 0.00548 0.00705 1.87970 A12 1.86528 -0.00095 -0.00196 -0.00361 -0.00555 1.85973 A13 1.92282 -0.00054 -0.00140 -0.00002 -0.00140 1.92142 A14 1.96158 -0.00196 -0.00001 -0.00233 -0.00235 1.95923 A15 1.90203 0.00089 0.00053 0.00097 0.00150 1.90353 A16 1.91187 -0.00150 -0.00133 -0.00512 -0.00646 1.90541 A17 1.94298 0.00101 0.00043 0.00731 0.00774 1.95072 A18 1.86099 0.00186 0.00066 0.00171 0.00236 1.86335 A19 1.88234 -0.00030 -0.00035 -0.00281 -0.00317 1.87917 A20 1.86550 -0.00287 -0.00014 -0.01452 -0.01466 1.85083 A21 2.02504 0.00163 0.00044 0.00906 0.00942 2.03446 A22 1.85298 -0.00153 -0.00126 -0.00885 -0.01015 1.84283 A23 1.97592 0.00093 0.00018 0.00238 0.00255 1.97847 A24 1.81888 -0.00042 -0.00015 -0.00681 -0.00693 1.81194 A25 1.92480 -0.00078 -0.00023 0.00038 0.00016 1.92495 A26 1.95496 0.00162 0.00145 0.00420 0.00560 1.96055 A27 1.93331 0.00021 0.00002 0.00785 0.00784 1.94115 A28 1.90953 0.00171 0.00199 -0.00298 -0.00102 1.90850 A29 2.06944 -0.00077 -0.00009 0.00009 0.00003 2.06947 A30 1.85347 0.00011 -0.00011 -0.00073 -0.00086 1.85261 A31 1.77845 -0.00008 0.00031 0.00034 0.00065 1.77911 A32 1.93062 -0.00175 -0.00238 -0.00426 -0.00664 1.92398 A33 1.92148 0.00064 0.00005 0.00698 0.00705 1.92853 A34 1.90545 -0.00031 0.00020 0.00758 0.00770 1.91315 A35 2.05118 0.00068 0.00005 0.00330 0.00333 2.05451 A36 1.90920 0.00023 -0.00017 -0.00274 -0.00288 1.90632 A37 1.76139 0.00061 -0.00044 0.00426 0.00379 1.76518 A38 1.91732 -0.00102 0.00031 -0.01388 -0.01357 1.90375 A39 1.91241 -0.00032 0.00008 0.00058 0.00067 1.91308 A40 1.84023 0.00006 -0.00011 0.00441 0.00427 1.84450 A41 1.87665 -0.00033 -0.00002 -0.00270 -0.00273 1.87391 A42 1.94315 -0.00125 -0.00080 0.00041 -0.00039 1.94275 A43 1.91986 0.00068 -0.00008 0.00329 0.00321 1.92307 A44 1.94539 0.00140 0.00078 0.00133 0.00211 1.94750 A45 1.84096 -0.00065 -0.00015 -0.00382 -0.00396 1.83700 A46 1.93439 0.00019 0.00030 0.00123 0.00153 1.93591 A47 1.83530 0.00043 -0.00001 0.00372 0.00369 1.83899 A48 2.13633 -0.00016 0.00009 -0.00095 -0.00087 2.13546 A49 2.07546 0.00029 -0.00001 0.00061 0.00060 2.07606 A50 2.07126 -0.00013 -0.00007 0.00030 0.00023 2.07149 A51 2.10515 0.00018 0.00011 0.00012 0.00023 2.10539 A52 2.08013 0.00007 0.00015 -0.00140 -0.00126 2.07887 A53 2.09780 -0.00024 -0.00025 0.00126 0.00100 2.09880 A54 2.10166 -0.00052 -0.00024 -0.00116 -0.00140 2.10027 A55 2.11726 0.00000 -0.00024 0.00219 0.00194 2.11921 A56 2.06426 0.00052 0.00048 -0.00103 -0.00055 2.06371 A57 2.08410 0.00078 0.00033 0.00177 0.00210 2.08620 A58 2.02314 -0.00071 -0.00016 -0.00233 -0.00248 2.02065 A59 2.17595 -0.00007 -0.00017 0.00056 0.00039 2.17633 A60 2.08672 -0.00044 -0.00022 -0.00136 -0.00159 2.08514 A61 2.11256 0.00021 0.00007 0.00018 0.00025 2.11281 A62 2.08390 0.00023 0.00015 0.00119 0.00134 2.08523 A63 2.11743 0.00013 0.00010 0.00031 0.00041 2.11783 A64 2.08669 0.00013 0.00006 0.00014 0.00020 2.08689 A65 2.07903 -0.00026 -0.00016 -0.00045 -0.00061 2.07842 A66 2.06507 -0.00014 -0.00004 0.00038 0.00035 2.06541 A67 1.94479 0.00067 0.00034 0.00080 0.00114 1.94592 A68 1.94810 0.00004 -0.00004 0.00013 0.00009 1.94819 A69 1.84790 0.00005 0.00012 0.00008 0.00020 1.84810 A70 1.90821 -0.00053 -0.00038 -0.00176 -0.00214 1.90607 A71 1.90796 -0.00027 -0.00027 0.00107 0.00081 1.90876 A72 1.90551 0.00004 0.00025 -0.00024 0.00001 1.90552 A73 1.98621 0.00065 0.00007 0.00277 0.00283 1.98904 A74 1.94460 0.00035 0.00028 -0.00023 0.00005 1.94465 A75 1.93412 0.00013 0.00019 -0.00089 -0.00070 1.93342 A76 1.85787 0.00037 0.00025 0.00078 0.00103 1.85890 A77 1.90516 -0.00045 -0.00035 -0.00119 -0.00155 1.90362 A78 1.91411 -0.00018 -0.00019 0.00117 0.00098 1.91508 A79 1.90729 -0.00022 -0.00019 0.00046 0.00028 1.90757 D1 0.90263 0.00126 -0.02873 0.21816 0.18937 1.09201 D2 -1.19513 0.00173 -0.02813 0.21268 0.18461 -1.01052 D3 2.97410 0.00129 -0.02743 0.20943 0.18201 -3.12708 D4 1.06119 0.00072 0.00327 0.02957 0.03284 1.09403 D5 -0.99751 -0.00056 0.00069 0.02639 0.02707 -0.97043 D6 -3.11867 -0.00015 0.00227 0.02395 0.02623 -3.09243 D7 -3.04227 0.00187 0.00260 0.03481 0.03741 -3.00486 D8 1.18222 0.00058 0.00002 0.03163 0.03164 1.21386 D9 -0.93894 0.00100 0.00160 0.02919 0.03080 -0.90814 D10 -0.96276 0.00077 0.00093 0.04217 0.04308 -0.91968 D11 -3.02145 -0.00052 -0.00165 0.03899 0.03731 -2.98414 D12 1.14057 -0.00010 -0.00006 0.03655 0.03647 1.17704 D13 -3.10285 -0.00167 -0.00375 -0.01719 -0.02097 -3.12382 D14 -1.11249 -0.00069 -0.00413 -0.00420 -0.00835 -1.12084 D15 1.08180 -0.00038 -0.00414 -0.00319 -0.00732 1.07448 D16 1.02510 -0.00133 -0.00298 -0.01831 -0.02136 1.00374 D17 3.01547 -0.00035 -0.00337 -0.00532 -0.00874 3.00673 D18 -1.07343 -0.00004 -0.00338 -0.00431 -0.00771 -1.08114 D19 -1.04312 -0.00072 -0.00249 -0.02101 -0.02352 -1.06664 D20 0.94725 0.00026 -0.00288 -0.00802 -0.01090 0.93634 D21 3.14154 0.00057 -0.00288 -0.00701 -0.00988 3.13166 D22 -1.18120 0.00022 0.00635 0.02901 0.03536 -1.14583 D23 0.98108 0.00081 0.00729 0.03748 0.04477 1.02584 D24 3.03668 0.00011 0.00641 0.03171 0.03811 3.07478 D25 0.88227 0.00039 0.00779 0.02872 0.03650 0.91877 D26 3.04455 0.00098 0.00872 0.03719 0.04590 3.09045 D27 -1.18304 0.00028 0.00784 0.03142 0.03924 -1.14380 D28 2.94441 0.00001 0.00593 0.02963 0.03558 2.97999 D29 -1.17650 0.00060 0.00687 0.03811 0.04499 -1.13151 D30 0.87909 -0.00010 0.00599 0.03233 0.03833 0.91742 D31 0.98781 0.00052 0.00069 -0.01059 -0.00997 0.97784 D32 -3.13815 -0.00005 0.00162 -0.01742 -0.01584 3.12919 D33 -1.10912 0.00085 0.00168 -0.01296 -0.01131 -1.12043 D34 1.01016 0.00112 0.02505 -0.10665 -0.08159 0.92857 D35 -1.12917 0.00064 0.02405 -0.11162 -0.08757 -1.21674 D36 3.10523 -0.00066 0.02384 -0.11320 -0.08936 3.01586 D37 -1.01064 0.00100 -0.00030 -0.00828 -0.00858 -1.01923 D38 1.10356 -0.00046 -0.00133 -0.01237 -0.01371 1.08984 D39 -3.07751 0.00004 -0.00131 -0.00592 -0.00728 -3.08479 D40 1.06222 -0.00047 0.00019 0.00955 0.00973 1.07195 D41 3.08944 0.00024 0.00211 0.00773 0.00981 3.09925 D42 -1.02191 0.00063 0.00202 0.01659 0.01862 -1.00328 D43 -1.08453 -0.00018 0.00090 0.01199 0.01289 -1.07165 D44 0.94269 0.00053 0.00282 0.01017 0.01297 0.95566 D45 3.11453 0.00092 0.00273 0.01904 0.02178 3.13631 D46 3.03686 -0.00104 0.00000 -0.00146 -0.00148 3.03538 D47 -1.21911 -0.00032 0.00192 -0.00328 -0.00140 -1.22050 D48 0.95273 0.00007 0.00183 0.00559 0.00741 0.96014 D49 1.21787 0.00068 0.00142 -0.00355 -0.00211 1.21576 D50 -2.99216 -0.00120 -0.00022 -0.01297 -0.01322 -3.00538 D51 -0.81789 0.00047 0.00149 -0.00174 -0.00025 -0.81815 D52 -1.14482 -0.00003 0.00115 -0.00244 -0.00126 -1.14608 D53 2.96668 -0.00102 0.00124 -0.01220 -0.01097 2.95571 D54 0.94871 -0.00057 0.00125 -0.00958 -0.00834 0.94038 D55 2.93352 0.00004 0.00001 -0.00120 -0.00115 2.93237 D56 0.76184 -0.00094 0.00010 -0.01096 -0.01086 0.75098 D57 -1.25613 -0.00049 0.00011 -0.00833 -0.00823 -1.26435 D58 0.89106 0.00010 0.00080 -0.00759 -0.00675 0.88431 D59 -1.28062 -0.00089 0.00088 -0.01735 -0.01646 -1.29708 D60 2.98460 -0.00043 0.00089 -0.01472 -0.01383 2.97077 D61 -2.67884 -0.00112 -0.00214 0.00732 0.00522 -2.67362 D62 -0.58283 0.00055 0.00058 0.00385 0.00443 -0.57839 D63 1.46623 -0.00122 -0.00197 0.00212 0.00016 1.46639 D64 -2.70558 -0.00017 -0.00101 -0.00225 -0.00319 -2.70877 D65 -0.63672 0.00021 -0.00104 0.01174 0.01073 -0.62599 D66 1.38489 -0.00076 -0.00088 -0.00163 -0.00248 1.38241 D67 0.29617 -0.00036 0.00149 -0.01079 -0.00930 0.28688 D68 2.43177 0.00038 0.00194 -0.01067 -0.00873 2.42304 D69 -1.70011 0.00024 0.00172 -0.00649 -0.00477 -1.70488 D70 0.20413 -0.00055 -0.00151 0.00423 0.00270 0.20682 D71 -1.93008 0.00034 -0.00099 0.00469 0.00369 -1.92639 D72 2.25247 -0.00026 -0.00169 0.00483 0.00313 2.25560 D73 -0.17645 0.00008 0.00311 -0.02003 -0.01691 -0.19336 D74 2.98274 0.00008 0.00261 -0.01729 -0.01468 2.96806 D75 1.91898 -0.00023 0.00306 -0.02228 -0.01922 1.89976 D76 -1.20502 -0.00023 0.00256 -0.01954 -0.01699 -1.22201 D77 -2.31943 -0.00004 0.00356 -0.02541 -0.02185 -2.34129 D78 0.83975 -0.00004 0.00306 -0.02268 -0.01962 0.82013 D79 -3.12065 0.00006 -0.00046 0.00407 0.00361 -3.11704 D80 0.03634 0.00001 -0.00099 0.00607 0.00508 0.04142 D81 0.00339 0.00006 0.00005 0.00135 0.00139 0.00478 D82 -3.12280 0.00001 -0.00049 0.00334 0.00285 -3.11995 D83 3.11573 -0.00005 0.00055 -0.00441 -0.00386 3.11186 D84 -0.01637 -0.00004 0.00059 -0.00421 -0.00362 -0.01999 D85 -0.00894 -0.00005 0.00006 -0.00177 -0.00170 -0.01064 D86 -3.14103 -0.00004 0.00010 -0.00157 -0.00146 3.14069 D87 0.00404 -0.00003 -0.00018 0.00047 0.00029 0.00433 D88 -3.13607 0.00000 -0.00012 0.00098 0.00086 -3.13521 D89 3.13007 0.00002 0.00036 -0.00157 -0.00121 3.12886 D90 -0.01003 0.00006 0.00042 -0.00106 -0.00064 -0.01068 D91 -0.00604 -0.00002 0.00021 -0.00191 -0.00170 -0.00774 D92 3.13429 0.00018 0.00118 -0.00163 -0.00045 3.13383 D93 3.13411 -0.00005 0.00015 -0.00239 -0.00225 3.13186 D94 -0.00875 0.00015 0.00111 -0.00211 -0.00100 -0.00975 D95 0.00060 0.00003 -0.00010 0.00150 0.00140 0.00200 D96 -3.13713 0.00006 -0.00005 0.00192 0.00187 -3.13526 D97 -3.13961 -0.00019 -0.00116 0.00119 0.00003 -3.13958 D98 0.00584 -0.00016 -0.00111 0.00162 0.00051 0.00635 D99 -3.13804 -0.00010 0.00449 -0.02768 -0.02318 3.12196 D100 0.00221 0.00011 0.00552 -0.02737 -0.02186 -0.01965 D101 0.00697 0.00001 -0.00004 0.00035 0.00031 0.00728 D102 3.13911 -0.00001 -0.00007 0.00015 0.00007 3.13918 D103 -3.13842 -0.00002 -0.00008 -0.00007 -0.00016 -3.13858 D104 -0.00628 -0.00003 -0.00012 -0.00027 -0.00039 -0.00668 D105 -1.08156 0.00015 -0.00359 0.02375 0.02017 -1.06139 D106 1.05738 -0.00002 -0.00387 0.02215 0.01828 1.07566 D107 3.12893 0.00009 -0.00352 0.02198 0.01846 -3.13579 D108 -1.08112 0.00014 0.00172 -0.00785 -0.00613 -1.08725 D109 1.04387 -0.00010 0.00160 -0.01015 -0.00855 1.03532 D110 3.11596 -0.00007 0.00163 -0.00961 -0.00798 3.10797 Item Value Threshold Converged? Maximum Force 0.003905 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.329372 0.001800 NO RMS Displacement 0.037832 0.001200 NO Predicted change in Energy=-8.773054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050051 0.051358 0.007268 2 8 0 -0.159403 0.021186 1.430674 3 1 0 0.594424 0.511295 1.799824 4 6 0 1.248148 -0.664169 -0.486758 5 6 0 1.259051 -2.154721 -0.122586 6 8 0 1.315685 -2.364353 1.275467 7 1 0 0.583249 -1.848339 1.654631 8 1 0 0.378004 -2.642682 -0.574322 9 1 0 2.152861 -2.622439 -0.548512 10 1 0 2.107272 -0.188582 0.019105 11 8 0 1.411386 -0.590001 -1.908570 12 6 0 1.415734 0.726600 -2.487774 13 6 0 0.077842 1.350001 -2.099200 14 6 0 -0.013809 1.442348 -0.584889 15 8 0 -1.166360 2.256512 -0.429052 16 6 0 -1.125856 3.189833 -1.502113 17 8 0 -0.184910 2.677654 -2.488376 18 6 0 -2.497691 3.399755 -2.099355 19 6 0 -3.587197 2.579422 -1.781026 20 6 0 -4.824371 2.786613 -2.372675 21 6 0 -4.999808 3.819795 -3.303835 22 6 0 -3.919099 4.648499 -3.626506 23 6 0 -2.683033 4.432066 -3.018202 24 1 0 -1.845933 5.079104 -3.275549 25 1 0 -4.028659 5.459026 -4.339287 26 8 0 -6.252252 3.933924 -3.834966 27 6 0 -6.496804 4.976764 -4.765106 28 1 0 -6.327240 5.965492 -4.315471 29 1 0 -5.869507 4.874932 -5.661994 30 1 0 -7.547220 4.883567 -5.049456 31 1 0 -5.679925 2.161569 -2.130746 32 1 0 -3.455806 1.786397 -1.051281 33 1 0 -0.696260 4.143174 -1.160015 34 1 0 0.871828 1.977156 -0.202018 35 1 0 -0.700335 0.672686 -2.487692 36 8 0 2.465101 1.521052 -2.042161 37 6 0 3.744631 1.106753 -2.512246 38 1 0 3.995966 0.100354 -2.155373 39 1 0 3.778543 1.117089 -3.611881 40 1 0 4.467090 1.827562 -2.121954 41 1 0 1.490540 0.537834 -3.568410 42 1 0 -0.928063 -0.499227 -0.350031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427919 0.000000 3 H 1.959629 0.971974 0.000000 4 C 1.562486 2.475371 2.652834 0.000000 5 C 2.568539 3.026416 3.353361 1.534433 0.000000 6 O 3.051102 2.809051 3.010734 2.449617 1.414816 7 H 2.593014 2.024058 2.364123 2.535724 1.925896 8 H 2.789145 3.377130 3.953603 2.163177 1.103819 9 H 3.508690 4.031438 4.214700 2.158040 1.095021 10 H 2.170658 2.678497 2.439159 1.104615 2.145986 11 O 2.493507 3.740519 3.953792 1.433073 2.379348 12 C 2.971484 4.281694 4.370858 2.442619 3.731042 13 C 2.477910 3.779160 4.021527 2.833102 4.193487 14 C 1.512223 2.470505 2.631286 2.457556 3.843540 15 O 2.509826 3.077212 3.333772 3.789929 5.043364 16 C 3.644944 4.424432 4.586581 4.638984 6.012914 17 O 3.625445 4.734599 4.867148 4.150651 5.570801 18 C 4.651942 5.416957 5.753953 5.757365 6.990917 19 C 4.701117 5.348772 5.880951 5.964610 6.974858 20 C 5.994988 6.623820 7.207646 7.234644 8.153999 21 C 7.047313 7.763668 8.263712 8.190166 9.218921 22 C 7.021933 7.818083 8.181284 8.048783 9.239832 23 C 5.939416 6.754041 7.023357 6.916213 8.204290 24 H 6.267400 7.111642 7.251181 7.094778 8.479995 25 H 7.997796 8.822341 9.140111 8.954339 10.183790 26 O 8.264646 8.953173 9.504853 9.413234 10.357270 27 C 9.412534 10.154216 10.645386 10.493268 11.513659 28 H 9.647080 10.314804 10.726348 10.770235 11.877287 29 H 9.448464 10.318434 10.793631 10.398352 11.441914 30 H 10.253207 10.964246 11.502860 11.355796 12.302925 31 H 6.381189 6.909495 7.585528 7.660659 8.415013 32 H 3.966113 4.488023 5.114592 5.333962 6.214882 33 H 4.303846 4.898028 4.859739 5.229201 6.675551 34 H 2.145311 2.748625 2.496613 2.683150 4.150742 35 H 2.652121 4.008823 4.481657 3.096370 4.174584 36 O 3.561763 4.604151 4.390888 2.945411 4.318638 37 C 4.675620 5.653898 5.373297 3.670312 4.746135 38 H 4.587992 5.489362 5.232872 3.304432 4.087578 39 H 5.375143 6.491208 6.308102 4.397973 5.406271 40 H 5.300288 6.106439 5.666608 4.386818 5.490680 41 H 3.923717 5.289620 5.442579 3.316646 4.379171 42 H 1.096226 2.008128 2.821524 2.186732 2.752428 6 7 8 9 10 6 O 0.000000 7 H 0.972881 0.000000 8 H 2.092470 2.375150 0.000000 9 H 2.023455 2.813672 1.775160 0.000000 10 H 2.634205 2.784310 3.060250 2.499585 0.000000 11 O 3.646310 3.868543 2.657366 2.555454 2.088379 12 C 4.870933 4.948016 4.011265 3.939563 2.756851 13 C 5.168855 4.957425 4.284491 4.742427 3.312559 14 C 4.440659 4.024991 4.103791 4.606330 2.742942 15 O 5.515281 4.924700 5.138898 5.902174 4.110475 16 C 6.672710 6.186215 6.094311 6.741057 4.917409 17 O 6.468394 6.183784 5.682116 6.108946 4.444870 18 C 7.691306 7.150321 6.863409 7.765279 6.210452 19 C 7.604032 6.985802 6.667032 7.843896 6.582499 20 C 8.805775 8.181952 7.731495 9.014831 7.913285 21 C 9.954855 9.374682 8.839384 10.012735 8.810199 22 C 10.030573 9.506337 8.996790 9.960385 8.544296 23 C 8.978677 8.482184 8.086689 8.902318 7.315917 24 H 9.279689 8.842910 8.477529 9.096199 7.364176 25 H 11.013298 10.516384 9.961491 10.857773 9.409608 26 O 11.093173 10.502111 9.891605 11.154936 10.086158 27 C 12.305101 11.744029 11.085198 12.261494 11.117536 28 H 12.611868 12.018858 11.535040 12.643364 11.304963 29 H 12.335420 11.847930 11.019542 12.112665 11.024657 30 H 13.080065 12.504715 11.810183 13.064846 12.026065 31 H 9.001378 8.344806 7.886811 9.313578 8.413413 32 H 6.738665 6.070192 5.877272 7.151766 5.999509 33 H 7.233768 6.742225 6.895282 7.366474 5.292847 34 H 4.607458 4.262023 4.661049 4.787210 2.503126 35 H 5.239209 5.016174 3.976866 4.770639 3.861149 36 O 5.236811 5.344196 4.883361 4.415541 2.701798 37 C 5.682881 6.007476 5.398888 4.505203 3.281246 38 H 5.002934 5.473588 4.807662 3.659595 2.894651 39 H 6.486315 6.836652 5.909849 5.100112 4.204995 40 H 6.248678 6.546683 6.252909 5.256794 3.770638 41 H 5.649460 5.813532 4.507547 4.421060 3.711914 42 H 3.339962 2.850060 2.520023 3.746934 3.073438 11 12 13 14 15 11 O 0.000000 12 C 1.438379 0.000000 13 C 2.361840 1.526294 0.000000 14 C 2.813140 2.485329 1.519890 0.000000 15 O 4.115384 3.639530 2.271386 1.419691 0.000000 16 C 4.570553 3.674061 2.278241 2.265315 1.422740 17 O 3.682649 2.523622 1.408246 2.275635 2.319788 18 C 5.588867 4.755157 3.291634 3.506382 2.422675 19 C 5.920079 5.381613 3.878817 3.936087 2.791515 20 C 7.106446 6.572352 5.115694 5.305160 4.176089 21 C 7.905471 7.168891 5.773522 6.156712 5.040194 22 C 7.668589 6.718515 5.402618 5.897637 4.850039 23 C 6.573941 5.550831 4.238645 4.688729 3.706349 24 H 6.679634 5.495757 4.357857 4.880811 4.065881 25 H 8.490772 7.447508 6.226189 6.807953 5.808510 26 O 9.105397 8.420206 7.054051 7.462514 6.346673 27 C 10.084053 9.265980 7.967837 8.485018 7.390180 28 H 10.423723 9.525761 8.199981 8.616001 7.449528 29 H 9.847085 8.964322 7.777505 8.476368 7.507289 30 H 10.958181 10.206721 8.906833 9.408859 8.304513 31 H 7.609677 7.248102 5.814767 5.917079 4.824629 32 H 5.483773 5.188313 3.711502 3.490449 2.418624 33 H 5.235022 4.230418 3.046821 2.844463 2.077208 34 H 3.129495 2.661654 2.150125 1.103161 2.069733 35 H 2.527672 2.116756 1.102379 2.164338 2.638879 36 O 2.363199 1.389567 2.394060 2.876601 4.041105 37 C 2.947445 2.359847 3.697989 4.237122 5.457057 38 H 2.686551 2.675868 4.112964 4.510617 5.854811 39 H 3.379180 2.645555 4.004702 4.863169 5.990054 40 H 3.902240 3.264462 4.415211 4.752833 5.897938 41 H 2.008319 1.099547 2.194062 3.461590 4.457414 42 H 2.812527 3.400880 2.736984 2.158873 2.767152 16 17 18 19 20 16 C 0.000000 17 O 1.456167 0.000000 18 C 1.510859 2.453920 0.000000 19 C 2.551194 3.476428 1.400465 0.000000 20 C 3.820926 4.642182 2.421588 1.386931 0.000000 21 C 4.318629 5.015248 2.808522 2.419286 1.401892 22 C 3.800389 4.373070 2.431451 2.792317 2.420377 23 C 2.503291 3.098273 1.394381 2.404247 2.776607 24 H 2.689410 3.024170 2.151380 3.393230 3.865461 25 H 4.650275 5.092771 3.406135 3.877075 3.412112 26 O 5.681180 6.340675 4.170661 3.627102 2.343814 27 C 6.533554 7.092913 5.058270 4.808097 3.649318 28 H 6.532508 7.202526 5.114648 5.039516 4.017256 29 H 6.530420 6.871283 5.122274 5.053733 4.033981 30 H 7.529030 8.101161 6.033452 5.627922 4.356178 31 H 4.710844 5.530772 3.414778 2.162502 1.086823 32 H 2.757091 3.682166 2.149272 1.085670 2.149299 33 H 1.100201 2.042981 2.163373 3.344920 4.511330 34 H 2.674243 2.614349 4.120356 4.768532 6.149281 35 H 2.736506 2.070159 3.289103 3.531146 4.635686 36 O 3.996431 2.925644 5.306798 6.149687 7.405896 37 C 5.392702 4.231972 6.662951 7.513930 8.733224 38 H 6.017034 4.922711 7.284007 7.986881 9.222882 39 H 5.727174 4.405290 6.847584 7.729461 8.850597 40 H 5.789735 4.743208 7.140061 8.096485 9.344190 41 H 4.260071 2.924454 5.123933 5.757276 6.809176 42 H 3.869829 3.900944 4.552573 4.312402 5.483525 21 22 23 24 25 21 C 0.000000 22 C 1.399571 0.000000 23 C 2.413278 1.394538 0.000000 24 H 3.396114 2.146302 1.088863 0.000000 25 H 2.168495 1.084903 2.147236 2.457677 0.000000 26 O 1.365189 2.449015 3.695209 4.586942 2.743108 27 C 2.390583 2.837028 4.230038 4.884655 2.550615 28 H 2.718363 2.829892 4.161075 4.685001 2.353837 29 H 2.725913 2.828175 4.164058 4.682516 2.340820 30 H 3.266208 3.904268 5.290573 5.974083 3.635350 31 H 2.142058 3.394499 3.863172 4.951978 4.298553 32 H 3.404798 3.877893 3.386078 4.287305 4.962595 33 H 4.818824 4.089697 2.735614 2.583253 4.790002 34 H 6.891495 6.466542 5.156986 5.143432 7.297615 35 H 5.390349 5.240651 4.283161 4.620566 6.116796 36 O 7.912074 7.283481 5.994159 5.724159 7.934315 37 C 9.189800 8.515768 7.254554 6.900479 9.094196 38 H 9.801896 9.246519 8.007323 7.756967 9.893405 39 H 9.190156 8.469047 7.286528 6.888063 8.962920 40 H 9.746179 8.974939 7.662308 7.194273 9.501676 41 H 7.277766 6.794493 5.734673 5.642779 7.434645 42 H 6.630084 6.795635 5.875091 6.365447 7.812083 26 27 28 29 30 26 O 0.000000 27 C 1.418619 0.000000 28 H 2.088965 1.099321 0.000000 29 H 2.090459 1.099218 1.792196 0.000000 30 H 2.013393 1.092207 1.788197 1.786057 0.000000 31 H 2.524514 3.941125 4.434171 4.457353 4.406239 32 H 4.492315 5.763559 6.030332 6.051750 6.505194 33 H 6.169943 6.880251 6.707136 6.896793 7.912748 34 H 8.232847 9.171486 9.200755 9.146258 10.140279 35 H 6.578344 7.570387 7.938302 7.379390 8.436468 36 O 9.221082 9.983593 10.110700 9.685938 10.981663 37 C 10.472830 11.177627 11.327027 10.795913 12.174057 38 H 11.069926 11.861210 12.067910 11.507412 12.825755 39 H 10.421189 11.036746 11.230712 10.555056 12.021892 40 H 11.057824 11.709428 11.766543 11.342997 12.737861 41 H 8.459037 9.215956 9.546479 8.795669 10.137061 42 H 7.755294 8.971635 9.309587 9.028643 9.740242 31 32 33 34 35 31 H 0.000000 32 H 2.500541 0.000000 33 H 5.450320 3.630608 0.000000 34 H 6.832237 4.414301 2.840474 0.000000 35 H 5.209655 3.300947 3.715781 3.065558 0.000000 36 O 8.170653 6.009110 4.200942 2.476424 3.307296 37 C 9.491072 7.378525 5.547062 3.787842 4.466177 38 H 9.893032 7.719499 6.273127 4.134999 4.742704 39 H 9.630541 7.703276 5.932344 4.562441 4.639142 40 H 10.152515 7.995019 5.739998 4.078534 5.307521 41 H 7.491259 5.688689 4.856020 3.713091 2.446644 42 H 5.729832 3.479269 4.718229 3.064961 2.448435 36 37 38 39 40 36 O 0.000000 37 C 1.424717 0.000000 38 H 2.091590 1.096981 0.000000 39 H 2.086225 1.100207 1.789536 0.000000 40 H 2.026888 1.092630 1.790621 1.788506 0.000000 41 H 2.060564 2.553445 2.909506 2.360590 3.551829 42 H 4.296324 5.393368 5.278714 5.950150 6.136883 41 42 41 H 0.000000 42 H 4.157294 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253025 -1.266692 -0.233238 2 8 0 -2.678956 -2.243727 -1.183468 3 1 0 -3.119714 -1.778903 -1.914498 4 6 0 -3.463683 -0.492120 0.379713 5 6 0 -4.404212 -1.418326 1.162039 6 8 0 -5.045610 -2.361653 0.325111 7 1 0 -4.336652 -2.808790 -0.168797 8 1 0 -3.836152 -1.908762 1.971481 9 1 0 -5.194535 -0.819307 1.626404 10 1 0 -4.040393 -0.055111 -0.454914 11 8 0 -3.055818 0.537968 1.288703 12 6 0 -2.146491 1.526691 0.774421 13 6 0 -0.918665 0.750424 0.305989 14 6 0 -1.323431 -0.214996 -0.795916 15 8 0 -0.053841 -0.640332 -1.267882 16 6 0 0.791736 0.500333 -1.178048 17 8 0 0.135488 1.459891 -0.301116 18 6 0 2.163751 0.127875 -0.666635 19 6 0 2.444931 -1.132594 -0.124916 20 6 0 3.710317 -1.426695 0.360758 21 6 0 4.726211 -0.461483 0.320410 22 6 0 4.457805 0.800237 -0.222563 23 6 0 3.182498 1.078814 -0.713197 24 1 0 2.979942 2.063210 -1.132195 25 1 0 5.227116 1.563638 -0.271490 26 8 0 5.932005 -0.847024 0.831449 27 6 0 7.005741 0.079422 0.795858 28 1 0 7.254503 0.368258 -0.235257 29 1 0 6.780786 0.982843 1.380244 30 1 0 7.859038 -0.434470 1.243869 31 1 0 3.944254 -2.402405 0.778427 32 1 0 1.662470 -1.884918 -0.103828 33 1 0 0.859336 1.000685 -2.155555 34 1 0 -1.845806 0.343711 -1.590859 35 1 0 -0.553760 0.194323 1.185099 36 8 0 -2.675724 2.269667 -0.273813 37 6 0 -3.717500 3.159901 0.116065 38 1 0 -4.578006 2.615408 0.524017 39 1 0 -3.356709 3.877342 0.868104 40 1 0 -4.016807 3.701000 -0.784750 41 1 0 -1.931283 2.163414 1.644634 42 1 0 -1.753889 -1.844223 0.553549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5952845 0.1228482 0.1104380 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1910.0325098650 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.17D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.006038 -0.000141 -0.001262 Ang= -0.71 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) = -1110.12451093 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203949 -0.000809323 -0.000542545 2 8 0.000607103 -0.001709754 0.000729459 3 1 0.000078861 0.000654780 0.000282626 4 6 0.000815506 0.000284138 0.004290754 5 6 -0.000425829 -0.002071227 -0.000345661 6 8 0.000645461 0.000265178 -0.000238596 7 1 -0.000543307 0.000704109 0.001597339 8 1 0.000765917 0.000489822 -0.000638693 9 1 -0.000704366 0.000872559 -0.000902097 10 1 -0.001438838 0.000095521 -0.001518711 11 8 -0.000303747 0.002371804 -0.001919235 12 6 -0.002467441 -0.002972309 -0.002732297 13 6 0.003767228 -0.003444790 0.001405892 14 6 -0.000050728 -0.000810258 -0.000975178 15 8 -0.002074730 -0.000172826 0.001423234 16 6 0.000886292 0.002014099 -0.002312887 17 8 -0.000429971 0.002905045 -0.000327441 18 6 0.000545138 -0.000947768 0.001521300 19 6 0.001607028 -0.001060722 0.001618034 20 6 -0.002952061 -0.000691437 -0.000535390 21 6 -0.000507169 -0.000467864 -0.000387017 22 6 -0.000311018 0.001655881 -0.001318390 23 6 0.001220031 0.001394871 -0.000489378 24 1 -0.000690399 -0.000380824 0.000091539 25 1 0.000129678 -0.000480032 0.000349794 26 8 0.000101377 0.000095021 0.000358967 27 6 0.000252160 0.000235789 -0.000168143 28 1 -0.000195797 -0.000591373 -0.000570982 29 1 -0.000312723 0.000176142 0.000598829 30 1 0.000397042 0.000177715 0.000199366 31 1 0.000786706 0.000222754 0.000039072 32 1 -0.000349642 0.000514360 -0.000660676 33 1 -0.000072874 -0.000664528 -0.000359465 34 1 -0.000665209 -0.000543183 -0.000282807 35 1 0.000492938 0.000159619 0.001455090 36 8 0.001097104 0.001144943 0.000608274 37 6 -0.000093671 -0.000014306 0.000018617 38 1 0.000047352 0.000511685 -0.000332611 39 1 0.000163149 -0.000091692 0.000574826 40 1 -0.000259295 -0.000420985 -0.000257445 41 1 0.000572840 0.000084594 0.001066996 42 1 0.000073855 0.001314773 -0.000414364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004290754 RMS 0.001164578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011698 RMS 0.000613895 Search for a local minimum. Step number 7 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -8.66D-04 DEPred=-8.77D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 2.6730D+00 1.2073D+00 Trust test= 9.88D-01 RLast= 4.02D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00495 0.00551 0.00816 0.01086 Eigenvalues --- 0.01237 0.01393 0.01417 0.01477 0.01487 Eigenvalues --- 0.01898 0.02006 0.02171 0.02651 0.02790 Eigenvalues --- 0.02813 0.02823 0.02833 0.02837 0.02840 Eigenvalues --- 0.02846 0.02847 0.03123 0.04419 0.04493 Eigenvalues --- 0.04730 0.04743 0.05141 0.05289 0.05524 Eigenvalues --- 0.05797 0.06021 0.06422 0.06525 0.06703 Eigenvalues --- 0.06980 0.07525 0.07654 0.07881 0.08908 Eigenvalues --- 0.09680 0.10042 0.10142 0.10623 0.10666 Eigenvalues --- 0.11259 0.11708 0.13853 0.14573 0.15554 Eigenvalues --- 0.15879 0.15986 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16122 0.16140 0.17342 0.17939 0.18677 Eigenvalues --- 0.19447 0.20169 0.20982 0.22009 0.22812 Eigenvalues --- 0.23650 0.23888 0.24728 0.24992 0.25000 Eigenvalues --- 0.25022 0.25185 0.27320 0.28756 0.29103 Eigenvalues --- 0.30660 0.30760 0.31325 0.31438 0.31503 Eigenvalues --- 0.31641 0.31807 0.31882 0.31924 0.31959 Eigenvalues --- 0.31995 0.32020 0.32053 0.32056 0.32100 Eigenvalues --- 0.33159 0.33280 0.33414 0.33491 0.36077 Eigenvalues --- 0.36596 0.36725 0.38355 0.39474 0.42348 Eigenvalues --- 0.42591 0.42984 0.43050 0.43152 0.43931 Eigenvalues --- 0.44590 0.49864 0.50271 0.50356 0.54761 Eigenvalues --- 0.55780 0.56438 0.56518 0.58974 0.59123 RFO step: Lambda=-5.53859216D-04 EMin= 2.84696215D-03 Quartic linear search produced a step of 0.15846. Iteration 1 RMS(Cart)= 0.01957484 RMS(Int)= 0.00026398 Iteration 2 RMS(Cart)= 0.00031400 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69838 0.00098 0.00050 0.00282 0.00332 2.70170 R2 2.95267 -0.00089 0.00018 -0.00372 -0.00354 2.94913 R3 2.85769 0.00031 -0.00016 0.00101 0.00085 2.85854 R4 2.07157 -0.00058 -0.00068 -0.00146 -0.00214 2.06943 R5 1.83676 0.00050 0.00041 0.00127 0.00167 1.83844 R6 2.89966 -0.00038 -0.00041 -0.00045 -0.00087 2.89879 R7 2.08742 -0.00177 -0.00029 -0.00616 -0.00645 2.08097 R8 2.70811 0.00148 -0.00078 0.00404 0.00327 2.71138 R9 2.67361 0.00120 -0.00081 0.00338 0.00257 2.67619 R10 2.08592 -0.00057 0.00012 -0.00195 -0.00183 2.08408 R11 2.06929 -0.00060 -0.00049 -0.00156 -0.00205 2.06724 R12 1.83848 0.00140 0.00063 0.00318 0.00381 1.84229 R13 2.71814 -0.00242 -0.00071 -0.00658 -0.00728 2.71086 R14 2.88428 -0.00135 -0.00001 -0.00477 -0.00478 2.87950 R15 2.62590 0.00157 -0.00045 0.00395 0.00349 2.62939 R16 2.07784 -0.00102 -0.00048 -0.00359 -0.00407 2.07378 R17 2.87218 -0.00018 -0.00017 -0.00017 -0.00033 2.87184 R18 2.66120 0.00301 0.00003 0.00718 0.00721 2.66841 R19 2.08319 -0.00096 -0.00045 -0.00290 -0.00335 2.07985 R20 2.68283 0.00166 0.00024 0.00444 0.00469 2.68752 R21 2.08467 -0.00090 -0.00028 -0.00245 -0.00273 2.08194 R22 2.68859 0.00190 -0.00015 0.00501 0.00485 2.69343 R23 2.75176 -0.00032 0.00063 -0.00078 -0.00016 2.75160 R24 2.85511 -0.00002 0.00009 -0.00022 -0.00013 2.85498 R25 2.07908 -0.00072 -0.00036 -0.00250 -0.00286 2.07622 R26 2.64650 0.00070 0.00052 0.00141 0.00193 2.64843 R27 2.63500 0.00163 0.00033 0.00310 0.00343 2.63842 R28 2.62092 0.00195 0.00027 0.00372 0.00399 2.62491 R29 2.05162 -0.00086 -0.00040 -0.00268 -0.00308 2.04854 R30 2.64919 0.00058 0.00050 0.00124 0.00174 2.65094 R31 2.05380 -0.00074 -0.00037 -0.00241 -0.00278 2.05101 R32 2.64481 0.00115 0.00032 0.00217 0.00249 2.64730 R33 2.57983 -0.00038 -0.00019 -0.00092 -0.00111 2.57872 R34 2.63530 0.00105 0.00046 0.00207 0.00254 2.63783 R35 2.05017 -0.00060 -0.00035 -0.00194 -0.00229 2.04788 R36 2.05765 -0.00078 -0.00037 -0.00240 -0.00277 2.05488 R37 2.68080 -0.00007 0.00008 -0.00004 0.00005 2.68085 R38 2.07742 -0.00080 -0.00039 -0.00248 -0.00287 2.07454 R39 2.07722 -0.00068 -0.00033 -0.00212 -0.00245 2.07477 R40 2.06397 -0.00045 -0.00031 -0.00136 -0.00167 2.06230 R41 2.69233 -0.00013 0.00025 -0.00014 0.00011 2.69244 R42 2.07299 -0.00057 -0.00040 -0.00171 -0.00211 2.07089 R43 2.07909 -0.00057 -0.00031 -0.00178 -0.00209 2.07700 R44 2.06477 -0.00054 -0.00034 -0.00170 -0.00204 2.06273 A1 1.94887 -0.00061 -0.00057 -0.00942 -0.00995 1.93892 A2 1.99502 0.00120 0.00053 0.00564 0.00616 2.00118 A3 1.82653 0.00007 -0.00092 0.00850 0.00759 1.83412 A4 1.85199 -0.00055 0.00061 -0.00371 -0.00315 1.84885 A5 1.90965 0.00050 -0.00027 0.00585 0.00559 1.91524 A6 1.93217 -0.00061 0.00059 -0.00675 -0.00616 1.92600 A7 1.88446 0.00021 -0.00104 0.00087 -0.00018 1.88428 A8 1.95596 0.00037 -0.00065 0.00341 0.00276 1.95872 A9 1.87994 -0.00001 -0.00012 -0.00084 -0.00100 1.87894 A10 1.96561 -0.00000 0.00079 -0.00066 0.00011 1.96572 A11 1.87970 0.00037 0.00112 0.00794 0.00905 1.88875 A12 1.85973 -0.00056 -0.00088 -0.00346 -0.00431 1.85542 A13 1.92142 -0.00015 -0.00022 -0.00614 -0.00635 1.91507 A14 1.95923 -0.00076 -0.00037 0.00012 -0.00025 1.95898 A15 1.90353 -0.00027 0.00024 -0.00204 -0.00183 1.90170 A16 1.90541 -0.00079 -0.00102 -0.01048 -0.01153 1.89388 A17 1.95072 0.00112 0.00123 0.00670 0.00792 1.95864 A18 1.86335 0.00082 0.00037 0.01008 0.01045 1.87380 A19 1.87917 -0.00012 -0.00050 -0.00487 -0.00546 1.87371 A20 1.85083 0.00203 -0.00232 0.01193 0.00961 1.86044 A21 2.03446 0.00085 0.00149 0.00112 0.00258 2.03704 A22 1.84283 -0.00064 -0.00161 -0.00453 -0.00616 1.83667 A23 1.97847 0.00049 0.00040 0.00124 0.00163 1.98010 A24 1.81194 0.00002 -0.00110 0.00225 0.00117 1.81311 A25 1.92495 -0.00058 0.00002 -0.00327 -0.00325 1.92171 A26 1.96055 0.00098 0.00089 0.00742 0.00831 1.96886 A27 1.94115 -0.00022 0.00124 -0.00262 -0.00138 1.93977 A28 1.90850 0.00136 -0.00016 0.01383 0.01365 1.92215 A29 2.06947 -0.00056 0.00000 0.00008 0.00003 2.06950 A30 1.85261 -0.00004 -0.00014 -0.00282 -0.00290 1.84971 A31 1.77911 -0.00013 0.00010 0.00036 0.00043 1.77954 A32 1.92398 -0.00103 -0.00105 -0.01377 -0.01480 1.90917 A33 1.92853 0.00034 0.00112 0.00125 0.00235 1.93087 A34 1.91315 -0.00030 0.00122 -0.00091 0.00027 1.91341 A35 2.05451 0.00031 0.00053 0.00265 0.00317 2.05768 A36 1.90632 0.00001 -0.00046 -0.00140 -0.00185 1.90447 A37 1.76518 0.00036 0.00060 -0.00057 0.00004 1.76522 A38 1.90375 -0.00019 -0.00215 0.00032 -0.00183 1.90193 A39 1.91308 -0.00022 0.00011 -0.00009 0.00001 1.91309 A40 1.84450 -0.00029 0.00068 -0.00070 -0.00004 1.84447 A41 1.87391 0.00016 -0.00043 -0.00015 -0.00059 1.87332 A42 1.94275 -0.00110 -0.00006 -0.00530 -0.00535 1.93741 A43 1.92307 0.00036 0.00051 0.00050 0.00101 1.92408 A44 1.94750 0.00082 0.00033 0.00521 0.00554 1.95304 A45 1.83700 -0.00032 -0.00063 -0.00134 -0.00197 1.83503 A46 1.93591 0.00014 0.00024 0.00130 0.00154 1.93745 A47 1.83899 0.00016 0.00058 0.00059 0.00119 1.84018 A48 2.13546 -0.00003 -0.00014 -0.00010 -0.00024 2.13523 A49 2.07606 0.00014 0.00010 0.00045 0.00055 2.07661 A50 2.07149 -0.00011 0.00004 -0.00035 -0.00031 2.07118 A51 2.10539 0.00009 0.00004 0.00054 0.00057 2.10596 A52 2.07887 0.00024 -0.00020 0.00143 0.00123 2.08010 A53 2.09880 -0.00033 0.00016 -0.00194 -0.00178 2.09702 A54 2.10027 -0.00026 -0.00022 -0.00127 -0.00149 2.09877 A55 2.11921 -0.00023 0.00031 -0.00159 -0.00128 2.11792 A56 2.06371 0.00049 -0.00009 0.00286 0.00277 2.06648 A57 2.08620 0.00037 0.00033 0.00167 0.00200 2.08820 A58 2.02065 -0.00017 -0.00039 -0.00071 -0.00111 2.01954 A59 2.17633 -0.00020 0.00006 -0.00096 -0.00090 2.17543 A60 2.08514 -0.00016 -0.00025 -0.00106 -0.00131 2.08382 A61 2.11281 0.00014 0.00004 0.00069 0.00073 2.11354 A62 2.08523 0.00003 0.00021 0.00037 0.00058 2.08581 A63 2.11783 0.00006 0.00006 0.00048 0.00054 2.11838 A64 2.08689 0.00013 0.00003 0.00080 0.00084 2.08773 A65 2.07842 -0.00019 -0.00010 -0.00128 -0.00138 2.07704 A66 2.06541 -0.00024 0.00006 -0.00086 -0.00080 2.06461 A67 1.94592 0.00036 0.00018 0.00176 0.00194 1.94787 A68 1.94819 -0.00000 0.00001 -0.00019 -0.00018 1.94801 A69 1.84810 0.00003 0.00003 0.00057 0.00060 1.84870 A70 1.90607 -0.00023 -0.00034 -0.00169 -0.00203 1.90403 A71 1.90876 -0.00023 0.00013 -0.00137 -0.00124 1.90752 A72 1.90552 0.00006 0.00000 0.00097 0.00097 1.90649 A73 1.98904 -0.00007 0.00045 -0.00005 0.00040 1.98943 A74 1.94465 0.00026 0.00001 0.00151 0.00152 1.94617 A75 1.93342 0.00020 -0.00011 0.00122 0.00111 1.93453 A76 1.85890 0.00011 0.00016 0.00065 0.00081 1.85971 A77 1.90362 -0.00025 -0.00024 -0.00165 -0.00190 1.90172 A78 1.91508 -0.00016 0.00015 -0.00078 -0.00062 1.91446 A79 1.90757 -0.00016 0.00004 -0.00095 -0.00091 1.90666 D1 1.09201 0.00008 0.03001 0.02921 0.05920 1.15121 D2 -1.01052 0.00039 0.02925 0.03712 0.06642 -0.94410 D3 -3.12708 0.00040 0.02884 0.03639 0.06521 -3.06187 D4 1.09403 -0.00008 0.00520 -0.00623 -0.00104 1.09299 D5 -0.97043 -0.00074 0.00429 -0.01741 -0.01314 -0.98357 D6 -3.09243 -0.00054 0.00416 -0.00873 -0.00458 -3.09701 D7 -3.00486 0.00066 0.00593 -0.00771 -0.00176 -3.00662 D8 1.21386 -0.00000 0.00501 -0.01889 -0.01385 1.20001 D9 -0.90814 0.00020 0.00488 -0.01020 -0.00529 -0.91343 D10 -0.91968 -0.00011 0.00683 -0.01471 -0.00790 -0.92757 D11 -2.98414 -0.00077 0.00591 -0.02589 -0.01999 -3.00413 D12 1.17704 -0.00057 0.00578 -0.01721 -0.01143 1.16561 D13 -3.12382 -0.00082 -0.00332 -0.01603 -0.01937 3.14000 D14 -1.12084 -0.00037 -0.00132 -0.01577 -0.01710 -1.13794 D15 1.07448 -0.00041 -0.00116 -0.01502 -0.01618 1.05830 D16 1.00374 -0.00042 -0.00338 -0.00497 -0.00835 0.99539 D17 3.00673 0.00003 -0.00138 -0.00471 -0.00608 3.00064 D18 -1.08114 -0.00001 -0.00122 -0.00396 -0.00517 -1.08631 D19 -1.06664 -0.00036 -0.00373 -0.00617 -0.00991 -1.07655 D20 0.93634 0.00008 -0.00173 -0.00591 -0.00764 0.92870 D21 3.13166 0.00004 -0.00156 -0.00516 -0.00672 3.12494 D22 -1.14583 -0.00066 0.00560 -0.03187 -0.02628 -1.17211 D23 1.02584 0.00005 0.00709 -0.02466 -0.01760 1.00824 D24 3.07478 -0.00070 0.00604 -0.03765 -0.03161 3.04317 D25 0.91877 -0.00023 0.00578 -0.02590 -0.02010 0.89867 D26 3.09045 0.00049 0.00727 -0.01869 -0.01142 3.07903 D27 -1.14380 -0.00026 0.00622 -0.03168 -0.02543 -1.16923 D28 2.97999 -0.00051 0.00564 -0.03082 -0.02518 2.95481 D29 -1.13151 0.00021 0.00713 -0.02362 -0.01650 -1.14802 D30 0.91742 -0.00054 0.00607 -0.03660 -0.03051 0.88691 D31 0.97784 0.00028 -0.00158 0.01428 0.01269 0.99053 D32 3.12919 0.00035 -0.00251 0.01575 0.01323 -3.14077 D33 -1.12043 0.00040 -0.00179 0.02006 0.01827 -1.10215 D34 0.92857 0.00005 -0.01293 0.00569 -0.00723 0.92134 D35 -1.21674 0.00013 -0.01388 0.00328 -0.01058 -1.22732 D36 3.01586 -0.00084 -0.01416 -0.00062 -0.01481 3.00105 D37 -1.01923 0.00078 -0.00136 0.00318 0.00183 -1.01739 D38 1.08984 -0.00007 -0.00217 -0.00316 -0.00534 1.08450 D39 -3.08479 -0.00005 -0.00115 -0.00421 -0.00537 -3.09016 D40 1.07195 -0.00041 0.00154 -0.01052 -0.00898 1.06297 D41 3.09925 0.00010 0.00155 0.00078 0.00236 3.10161 D42 -1.00328 0.00011 0.00295 0.00009 0.00305 -1.00024 D43 -1.07165 -0.00028 0.00204 -0.00735 -0.00533 -1.07698 D44 0.95566 0.00023 0.00205 0.00395 0.00601 0.96167 D45 3.13631 0.00024 0.00345 0.00325 0.00670 -3.14018 D46 3.03538 -0.00028 -0.00023 -0.00691 -0.00716 3.02822 D47 -1.22050 0.00023 -0.00022 0.00439 0.00418 -1.21633 D48 0.96014 0.00024 0.00117 0.00370 0.00487 0.96501 D49 1.21576 0.00039 -0.00033 0.00512 0.00480 1.22057 D50 -3.00538 -0.00050 -0.00209 -0.00206 -0.00417 -3.00954 D51 -0.81815 0.00019 -0.00004 0.00324 0.00320 -0.81495 D52 -1.14608 -0.00002 -0.00020 0.00970 0.00955 -1.13653 D53 2.95571 -0.00044 -0.00174 0.00738 0.00569 2.96140 D54 0.94038 -0.00030 -0.00132 0.00764 0.00635 0.94673 D55 2.93237 0.00002 -0.00018 0.00220 0.00203 2.93440 D56 0.75098 -0.00040 -0.00172 -0.00012 -0.00184 0.74915 D57 -1.26435 -0.00026 -0.00130 0.00013 -0.00117 -1.26552 D58 0.88431 0.00014 -0.00107 0.00648 0.00539 0.88970 D59 -1.29708 -0.00029 -0.00261 0.00416 0.00153 -1.29555 D60 2.97077 -0.00014 -0.00219 0.00441 0.00219 2.97297 D61 -2.67362 -0.00097 0.00083 -0.01542 -0.01456 -2.68818 D62 -0.57839 0.00034 0.00070 0.00244 0.00314 -0.57525 D63 1.46639 -0.00077 0.00003 -0.01267 -0.01265 1.45374 D64 -2.70877 -0.00011 -0.00050 -0.00330 -0.00379 -2.71256 D65 -0.62599 -0.00006 0.00170 -0.00347 -0.00177 -0.62776 D66 1.38241 -0.00018 -0.00039 -0.00342 -0.00381 1.37861 D67 0.28688 -0.00001 -0.00147 0.00482 0.00335 0.29023 D68 2.42304 0.00043 -0.00138 0.00790 0.00652 2.42957 D69 -1.70488 0.00009 -0.00076 0.00623 0.00548 -1.69940 D70 0.20682 -0.00048 0.00043 -0.00528 -0.00484 0.20198 D71 -1.92639 0.00028 0.00058 -0.00183 -0.00124 -1.92764 D72 2.25560 -0.00014 0.00050 -0.00543 -0.00492 2.25068 D73 -0.19336 -0.00015 -0.00268 -0.01536 -0.01803 -0.21139 D74 2.96806 -0.00016 -0.00233 -0.01563 -0.01795 2.95011 D75 1.89976 -0.00014 -0.00305 -0.01563 -0.01868 1.88107 D76 -1.22201 -0.00015 -0.00269 -0.01590 -0.01860 -1.24061 D77 -2.34129 0.00007 -0.00346 -0.01318 -0.01664 -2.35792 D78 0.82013 0.00006 -0.00311 -0.01345 -0.01655 0.80358 D79 -3.11704 0.00001 0.00057 0.00022 0.00080 -3.11624 D80 0.04142 -0.00003 0.00080 -0.00122 -0.00041 0.04101 D81 0.00478 0.00002 0.00022 0.00050 0.00072 0.00550 D82 -3.11995 -0.00002 0.00045 -0.00094 -0.00049 -3.12043 D83 3.11186 -0.00001 -0.00061 0.00000 -0.00061 3.11125 D84 -0.01999 -0.00000 -0.00057 0.00004 -0.00054 -0.02053 D85 -0.01064 -0.00001 -0.00027 -0.00026 -0.00053 -0.01117 D86 3.14069 -0.00001 -0.00023 -0.00023 -0.00046 3.14023 D87 0.00433 -0.00002 0.00005 -0.00081 -0.00077 0.00356 D88 -3.13521 0.00000 0.00014 0.00021 0.00035 -3.13486 D89 3.12886 0.00002 -0.00019 0.00068 0.00048 3.12935 D90 -0.01068 0.00005 -0.00010 0.00170 0.00160 -0.00908 D91 -0.00774 0.00002 -0.00027 0.00085 0.00058 -0.00716 D92 3.13383 0.00014 -0.00007 0.00488 0.00481 3.13864 D93 3.13186 -0.00001 -0.00036 -0.00015 -0.00050 3.13136 D94 -0.00975 0.00011 -0.00016 0.00388 0.00372 -0.00602 D95 0.00200 -0.00001 0.00022 -0.00060 -0.00038 0.00162 D96 -3.13526 0.00000 0.00030 -0.00028 0.00002 -3.13525 D97 -3.13958 -0.00014 0.00001 -0.00501 -0.00500 3.13860 D98 0.00635 -0.00013 0.00008 -0.00469 -0.00461 0.00174 D99 3.12196 0.00007 -0.00367 0.00429 0.00062 3.12258 D100 -0.01965 0.00019 -0.00346 0.00855 0.00508 -0.01457 D101 0.00728 0.00001 0.00005 0.00032 0.00037 0.00765 D102 3.13918 0.00001 0.00001 0.00030 0.00031 3.13949 D103 -3.13858 -0.00000 -0.00003 0.00001 -0.00002 -3.13860 D104 -0.00668 -0.00000 -0.00006 -0.00002 -0.00008 -0.00676 D105 -1.06139 0.00001 0.00320 0.00145 0.00464 -1.05674 D106 1.07566 -0.00003 0.00290 0.00038 0.00328 1.07894 D107 -3.13579 0.00007 0.00293 0.00179 0.00472 -3.13108 D108 -1.08725 0.00002 -0.00097 0.00081 -0.00016 -1.08741 D109 1.03532 0.00002 -0.00135 0.00059 -0.00076 1.03456 D110 3.10797 -0.00000 -0.00126 0.00050 -0.00077 3.10721 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.114835 0.001800 NO RMS Displacement 0.019570 0.001200 NO Predicted change in Energy=-2.993551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055856 0.046869 0.014699 2 8 0 -0.151950 0.009680 1.440659 3 1 0 0.572512 0.547617 1.804298 4 6 0 1.243703 -0.662099 -0.479286 5 6 0 1.266064 -2.152068 -0.115189 6 8 0 1.361084 -2.361019 1.282261 7 1 0 0.644018 -1.842035 1.690789 8 1 0 0.378375 -2.640673 -0.550563 9 1 0 2.147885 -2.608575 -0.574199 10 1 0 2.098614 -0.174197 0.014398 11 8 0 1.402938 -0.592963 -1.903548 12 6 0 1.414488 0.716914 -2.488312 13 6 0 0.083166 1.343751 -2.092687 14 6 0 -0.021659 1.437530 -0.579497 15 8 0 -1.178523 2.251850 -0.434158 16 6 0 -1.128538 3.187336 -1.508336 17 8 0 -0.180959 2.673585 -2.487281 18 6 0 -2.499397 3.397713 -2.107484 19 6 0 -3.585179 2.564346 -1.806250 20 6 0 -4.823501 2.771666 -2.400403 21 6 0 -5.001496 3.819435 -3.316039 22 6 0 -3.925270 4.662276 -3.622379 23 6 0 -2.689110 4.444535 -3.011658 24 1 0 -1.857520 5.101349 -3.255548 25 1 0 -4.038023 5.482343 -4.321784 26 8 0 -6.253565 3.936267 -3.845953 27 6 0 -6.500807 4.992180 -4.760540 28 1 0 -6.331397 5.974067 -4.299707 29 1 0 -5.875258 4.904177 -5.658527 30 1 0 -7.550959 4.903175 -5.043809 31 1 0 -5.673397 2.136970 -2.170574 32 1 0 -3.452381 1.761239 -1.090343 33 1 0 -0.698768 4.138256 -1.164579 34 1 0 0.859191 1.973928 -0.191995 35 1 0 -0.695880 0.664841 -2.471510 36 8 0 2.467531 1.511547 -2.045939 37 6 0 3.745788 1.093833 -2.516648 38 1 0 3.997195 0.089142 -2.158443 39 1 0 3.779108 1.100017 -3.615224 40 1 0 4.469816 1.813775 -2.130707 41 1 0 1.490109 0.523570 -3.565890 42 1 0 -0.934431 -0.499290 -0.344533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429678 0.000000 3 H 1.961698 0.972859 0.000000 4 C 1.560613 2.466846 2.669956 0.000000 5 C 2.568982 3.017381 3.384338 1.533973 0.000000 6 O 3.067957 2.816839 3.058518 2.450134 1.416177 7 H 2.620507 2.031005 2.393415 2.541869 1.935102 8 H 2.780461 3.357170 3.968407 2.160701 1.102850 9 H 3.500665 4.025438 4.254478 2.148329 1.093935 10 H 2.165782 2.670781 2.460435 1.101202 2.149862 11 O 2.493419 3.736921 3.967197 1.434802 2.376504 12 C 2.979252 4.288441 4.377681 2.442751 3.726232 13 C 2.478367 3.784119 4.007465 2.823710 4.186943 14 C 1.512672 2.477249 2.612941 2.453492 3.841748 15 O 2.514716 3.097760 3.313793 3.789501 5.047004 16 C 3.651413 4.443849 4.564563 4.637308 6.015332 17 O 3.629765 4.746150 4.848207 4.145900 5.568449 18 C 4.658617 5.438621 5.732514 5.757074 6.996286 19 C 4.702092 5.371760 5.864269 5.957255 6.974153 20 C 5.998973 6.648737 7.193251 7.231348 8.157706 21 C 7.055878 7.788357 8.245739 8.193523 9.229658 22 C 7.035815 7.843402 8.161452 8.058926 9.256653 23 C 5.952506 6.777038 7.001256 6.925145 8.218766 24 H 6.283970 7.133613 7.227972 7.109329 8.498865 25 H 8.012934 8.846318 9.117973 8.967473 10.203578 26 O 8.273068 8.977531 9.487024 9.417454 10.369728 27 C 9.423184 10.177827 10.624645 10.501307 11.530128 28 H 9.650295 10.330115 10.694354 10.771093 11.885524 29 H 9.468071 10.349435 10.781796 10.415737 11.468116 30 H 10.263955 10.988173 11.482954 11.364560 12.321025 31 H 6.379711 6.932009 7.572123 7.651243 8.412882 32 H 3.961889 4.512956 5.104076 5.319696 6.207143 33 H 4.306214 4.912373 4.829397 5.223622 6.673077 34 H 2.143267 2.747041 2.470169 2.679371 4.146721 35 H 2.640597 4.003768 4.461512 3.080861 4.163706 36 O 3.571974 4.612337 4.398248 2.945657 4.312006 37 C 4.685760 5.659331 5.388748 3.673495 4.738344 38 H 4.599083 5.493201 5.257563 3.311442 4.081297 39 H 5.384461 6.496461 6.321283 4.400845 5.398305 40 H 5.310973 6.113112 5.681232 4.389185 5.482176 41 H 3.929106 5.293957 5.448072 3.315667 4.372250 42 H 1.095094 2.014508 2.825663 2.188363 2.761603 6 7 8 9 10 6 O 0.000000 7 H 0.974897 0.000000 8 H 2.098372 2.394170 0.000000 9 H 2.031448 2.824777 1.769959 0.000000 10 H 2.633176 2.776296 3.059724 2.505008 0.000000 11 O 3.643783 3.880129 2.659589 2.526817 2.082751 12 C 4.867623 4.960518 4.012705 3.906479 2.743295 13 C 5.171911 4.977798 4.282631 4.710599 3.287249 14 C 4.450516 4.043868 4.097878 4.591068 2.728724 15 O 5.538435 4.959531 5.135589 5.891378 4.102016 16 C 6.691031 6.218596 6.095393 6.723105 4.902360 17 O 6.475691 6.207067 5.683755 6.081497 4.423202 18 C 7.717298 7.194644 6.867874 7.747496 6.196986 19 C 7.633063 7.037868 6.661737 7.819532 6.566573 20 C 8.840563 8.241228 7.731419 8.993455 7.900952 21 C 9.991236 9.433578 8.850077 9.997531 8.800708 22 C 10.066167 9.561078 9.016124 9.951878 8.538431 23 C 9.008739 8.528993 8.103495 8.892923 7.308352 24 H 9.307957 8.884511 8.500299 9.092625 7.360363 25 H 11.048710 10.569723 9.985493 10.852317 9.405170 26 O 11.132712 10.565081 9.904462 11.141081 10.077556 27 C 12.344809 11.805705 11.104391 12.251400 11.110424 28 H 12.641451 12.067887 11.545166 12.626930 11.290604 29 H 12.382337 11.917415 11.050972 12.110436 11.025180 30 H 13.122964 12.570215 11.831029 13.056468 12.019959 31 H 9.035370 8.405494 7.878722 9.286607 8.397604 32 H 6.766957 6.123623 5.860281 7.122124 5.981631 33 H 7.243659 6.761662 6.891381 7.346543 5.273764 34 H 4.606202 4.260605 4.653418 4.775578 2.488616 35 H 5.241920 5.040286 3.971207 4.733079 3.833134 36 O 5.224740 5.341803 4.882792 4.386752 2.687531 37 C 5.661671 5.995233 5.399212 4.475960 3.275252 38 H 4.979037 5.458006 4.809681 3.634206 2.897447 39 H 6.466141 6.829220 5.911844 5.065805 4.197838 40 H 6.224265 6.527290 6.251308 5.231755 3.765118 41 H 5.642878 5.826203 4.510054 4.381006 3.698057 42 H 3.373705 2.904651 2.520204 3.741991 3.071462 11 12 13 14 15 11 O 0.000000 12 C 1.434525 0.000000 13 C 2.351262 1.523766 0.000000 14 C 2.811671 2.495072 1.519713 0.000000 15 O 4.112908 3.646819 2.273153 1.422173 0.000000 16 C 4.566753 3.678359 2.282214 2.269305 1.425304 17 O 3.676929 2.524680 1.412064 2.278782 2.321273 18 C 5.585276 4.759224 3.299790 3.509452 2.420275 19 C 5.904183 5.373536 3.876681 3.933614 2.787882 20 C 7.094796 6.568275 5.119473 5.305969 4.173990 21 C 7.904502 7.174651 5.786137 6.161242 5.037626 22 C 7.678653 6.735355 5.424032 5.907309 4.849694 23 C 6.584007 5.568533 4.259681 4.698168 3.705840 24 H 6.699529 5.524306 4.386121 4.894406 4.067054 25 H 8.506542 7.469993 6.251481 6.818827 5.807449 26 O 9.105433 8.426533 7.067478 7.466598 6.343001 27 C 10.090858 9.278621 7.986061 8.490938 7.386048 28 H 10.425325 9.535069 8.213244 8.615853 7.439723 29 H 9.863597 8.984644 7.803504 8.489924 7.509207 30 H 10.965448 10.219324 8.925160 9.414411 8.299780 31 H 7.589358 7.235720 5.811479 5.912943 4.819983 32 H 5.456894 5.170237 3.698525 3.483620 2.416963 33 H 5.229501 4.233639 3.046648 2.845122 2.078991 34 H 3.132732 2.676100 2.147549 1.101715 2.070788 35 H 2.511909 2.111078 1.100608 2.152054 2.627232 36 O 2.362752 1.391414 2.390719 2.889983 4.054578 37 C 2.951291 2.361742 3.695538 4.250216 5.470522 38 H 2.694515 2.678300 4.110717 4.523540 5.868435 39 H 3.382633 2.647286 4.004687 4.876001 6.002000 40 H 3.905091 3.265886 4.411923 4.766672 5.913876 41 H 2.004402 1.097395 2.196022 3.469771 4.462768 42 H 2.811155 3.404756 2.736484 2.153981 2.763402 16 17 18 19 20 16 C 0.000000 17 O 1.456084 0.000000 18 C 1.510792 2.458407 0.000000 19 C 2.551853 3.473392 1.401487 0.000000 20 C 3.823782 4.644390 2.424704 1.389042 0.000000 21 C 4.320548 5.023683 2.810507 2.420880 1.402815 22 C 3.803463 4.388987 2.434571 2.795585 2.423727 23 C 2.505177 3.114813 1.396194 2.406462 2.779882 24 H 2.692139 3.048792 2.152309 3.394357 3.867265 25 H 4.652703 5.111894 3.408250 3.879134 3.414154 26 O 5.682539 6.349560 4.172061 3.628063 2.343287 27 C 6.534184 7.105214 5.058884 4.808648 3.648875 28 H 6.528963 7.211516 5.111522 5.038376 4.017023 29 H 6.534752 6.888932 5.125990 5.055621 4.033506 30 H 7.529353 8.113187 6.033796 5.628438 4.355451 31 H 4.711430 5.527670 3.415806 2.162415 1.085350 32 H 2.758391 3.672331 2.149605 1.084039 2.148764 33 H 1.098690 2.040326 2.163271 3.349672 4.517549 34 H 2.675104 2.615295 4.120240 4.765169 6.148693 35 H 2.734571 2.073751 3.294508 3.521184 4.634762 36 O 4.003624 2.925682 5.313359 6.148263 7.407610 37 C 5.399861 4.232708 6.669154 7.510669 8.732774 38 H 6.024500 4.923866 7.290745 7.983926 9.222752 39 H 5.734184 4.408004 6.853635 7.723300 8.847320 40 H 5.797895 4.743008 7.146981 8.096393 9.346445 41 H 4.264563 2.928896 5.128724 5.746273 6.802497 42 H 3.870831 3.902079 4.554531 4.306849 5.481845 21 22 23 24 25 21 C 0.000000 22 C 1.400888 0.000000 23 C 2.414648 1.395880 0.000000 24 H 3.395813 2.145446 1.087396 0.000000 25 H 2.169116 1.083692 2.147799 2.456951 0.000000 26 O 1.364602 2.449089 3.695907 4.585980 2.743245 27 C 2.389529 2.835073 4.229366 4.882318 2.549131 28 H 2.716373 2.822944 4.155092 4.676268 2.345601 29 H 2.725321 2.829641 4.167580 4.685660 2.344481 30 H 3.264881 3.901809 5.289382 5.970963 3.632833 31 H 2.143415 3.397184 3.865003 4.952336 4.300427 32 H 3.404357 3.879542 3.387346 4.288127 4.963043 33 H 4.821192 4.089706 2.732576 2.577287 4.788020 34 H 6.892981 6.471925 5.161864 5.152343 7.303891 35 H 5.403982 5.266208 4.307066 4.652605 6.148313 36 O 7.919966 7.299326 6.010489 5.749426 7.954176 37 C 9.196896 8.532383 7.271874 6.928436 9.116208 38 H 9.809768 9.264023 8.025217 7.784829 9.916219 39 H 9.196942 8.488061 7.306705 6.921821 8.989524 40 H 9.753637 8.989800 7.677708 7.218628 9.520637 41 H 7.284647 6.816040 5.757344 5.679700 7.464653 42 H 6.634926 6.806700 5.885054 6.379127 7.825007 26 27 28 29 30 26 O 0.000000 27 C 1.418644 0.000000 28 H 2.089157 1.097801 0.000000 29 H 2.089351 1.097923 1.788607 0.000000 30 H 2.013206 1.091321 1.785448 1.784895 0.000000 31 H 2.526056 3.942684 4.437283 4.456904 4.408243 32 H 4.491188 5.762137 6.027990 6.051173 6.503845 33 H 6.171413 6.879228 6.702667 6.897699 7.911134 34 H 8.233680 9.173386 9.196682 9.155443 10.141558 35 H 6.593875 7.593596 7.955453 7.413165 8.460042 36 O 9.229130 9.995747 10.120014 9.703755 10.993657 37 C 10.480150 11.190392 11.337797 10.814557 12.186637 38 H 11.078184 11.875132 12.078790 11.528248 12.839787 39 H 10.428427 11.051576 11.244874 10.576082 12.036415 40 H 11.065168 11.720616 11.776196 11.358550 12.748709 41 H 8.466961 9.233114 9.561504 8.821422 10.154117 42 H 7.760625 8.980084 9.309941 9.046975 9.749270 31 32 33 34 35 31 H 0.000000 32 H 2.498197 0.000000 33 H 5.455649 3.638421 0.000000 34 H 6.827596 4.409299 2.838568 0.000000 35 H 5.199366 3.272309 3.711157 3.054201 0.000000 36 O 8.165868 6.001739 4.207356 2.497532 3.302301 37 C 9.483088 7.368406 5.554339 3.809333 4.462565 38 H 9.885045 7.709276 6.279742 4.155287 4.738607 39 H 9.618323 7.688087 5.940364 4.583463 4.639287 40 H 10.148439 7.990390 5.748989 4.101325 5.302887 41 H 7.474342 5.664660 4.860394 3.726227 2.448709 42 H 5.722071 3.465011 4.715384 3.058947 2.436418 36 37 38 39 40 36 O 0.000000 37 C 1.424778 0.000000 38 H 2.091833 1.095865 0.000000 39 H 2.086204 1.099099 1.786517 0.000000 40 H 2.026739 1.091552 1.788435 1.786147 0.000000 41 H 2.059540 2.552292 2.907769 2.360983 3.550076 42 H 4.302510 5.400052 5.287481 5.955892 6.143824 41 42 41 H 0.000000 42 H 4.159540 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253458 -1.275624 -0.233069 2 8 0 -2.695440 -2.250668 -1.180656 3 1 0 -3.085762 -1.778910 -1.936663 4 6 0 -3.460711 -0.494982 0.374096 5 6 0 -4.410232 -1.411556 1.156001 6 8 0 -5.081598 -2.331359 0.314107 7 1 0 -4.393586 -2.787606 -0.204450 8 1 0 -3.843274 -1.915788 1.956368 9 1 0 -5.173109 -0.792304 1.636875 10 1 0 -4.023202 -0.048065 -0.460478 11 8 0 -3.050404 0.533043 1.287042 12 6 0 -2.147590 1.524828 0.777971 13 6 0 -0.926253 0.747866 0.302021 14 6 0 -1.321020 -0.225894 -0.795922 15 8 0 -0.044944 -0.649185 -1.259635 16 6 0 0.795987 0.498458 -1.174524 17 8 0 0.132438 1.458901 -0.304219 18 6 0 2.168009 0.127685 -0.662101 19 6 0 2.444283 -1.125142 -0.097955 20 6 0 3.711394 -1.418596 0.389644 21 6 0 4.732596 -0.458867 0.326737 22 6 0 4.470540 0.795730 -0.238774 23 6 0 3.193691 1.072509 -0.730234 24 1 0 2.996706 2.049064 -1.166085 25 1 0 5.243477 1.552441 -0.304695 26 8 0 5.938975 -0.843854 0.835236 27 6 0 7.017258 0.076255 0.778191 28 1 0 7.258444 0.352679 -0.256500 29 1 0 6.802523 0.987025 1.352492 30 1 0 7.871940 -0.436159 1.223089 31 1 0 3.939251 -2.387201 0.823086 32 1 0 1.659431 -1.871881 -0.058873 33 1 0 0.861673 0.994946 -2.152431 34 1 0 -1.840255 0.326752 -1.595143 35 1 0 -0.565094 0.185610 1.176532 36 8 0 -2.678116 2.270826 -0.269914 37 6 0 -3.719609 3.160683 0.121798 38 1 0 -4.580055 2.617695 0.528883 39 1 0 -3.360068 3.876139 0.874706 40 1 0 -4.018906 3.703763 -0.776517 41 1 0 -1.935666 2.159316 1.647907 42 1 0 -1.751068 -1.849262 0.552917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5975659 0.1224142 0.1101431 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1908.9196273991 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000891 0.000036 0.000424 Ang= 0.11 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) = -1110.12482312 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000679913 0.000042847 -0.000056420 2 8 0.000145756 -0.000409175 0.000009026 3 1 -0.000537193 -0.000053198 -0.000237576 4 6 -0.000565761 0.000162093 0.001641417 5 6 -0.000435095 0.000251518 0.000754618 6 8 0.000171150 -0.000003560 -0.000629258 7 1 0.000472156 -0.000019291 -0.000879700 8 1 -0.000095347 0.000062980 0.000098266 9 1 0.000255066 -0.000218191 0.000388741 10 1 -0.000001874 0.000018527 -0.000096744 11 8 0.000358278 0.000069917 -0.001680435 12 6 -0.001531912 -0.001320013 0.000555016 13 6 0.000800147 -0.000885787 0.000390040 14 6 0.000365329 0.000532031 -0.000392380 15 8 -0.000307315 -0.000577560 0.000737744 16 6 0.000706245 -0.000082305 -0.001733824 17 8 -0.000688871 0.000822808 0.000213775 18 6 -0.000143171 -0.000192365 0.000355444 19 6 0.000471483 0.000304275 -0.000262161 20 6 0.000037682 0.000452786 -0.000481112 21 6 0.000048044 -0.000329120 0.000237524 22 6 0.000199688 -0.000220374 0.000328553 23 6 -0.000389547 -0.000035798 -0.000019192 24 1 0.000155339 0.000143508 -0.000037844 25 1 0.000046479 0.000092100 -0.000131439 26 8 -0.000154148 0.000251598 0.000048841 27 6 0.000115415 -0.000219411 -0.000055273 28 1 -0.000049011 0.000161687 0.000129527 29 1 0.000090735 -0.000043037 -0.000126770 30 1 -0.000144994 -0.000012482 -0.000010009 31 1 -0.000062111 -0.000187624 0.000116946 32 1 -0.000107135 -0.000175195 0.000123411 33 1 0.000012731 0.000116528 0.000097126 34 1 0.000041220 0.000204688 0.000309747 35 1 -0.000422955 0.000113755 -0.000139031 36 8 0.001080527 0.000738795 0.000369112 37 6 -0.000634449 0.000033973 0.000082123 38 1 0.000093435 -0.000195390 0.000096670 39 1 0.000034670 0.000030153 -0.000197562 40 1 0.000144482 0.000109356 0.000074289 41 1 0.000017644 0.000269658 -0.000245896 42 1 -0.000272723 0.000194297 0.000254671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733824 RMS 0.000461205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443411 RMS 0.000242083 Search for a local minimum. Step number 8 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.12D-04 DEPred=-2.99D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.6730D+00 4.8124D-01 Trust test= 1.04D+00 RLast= 1.60D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00497 0.00550 0.00815 0.01082 Eigenvalues --- 0.01150 0.01394 0.01417 0.01477 0.01487 Eigenvalues --- 0.01898 0.01992 0.02196 0.02651 0.02783 Eigenvalues --- 0.02807 0.02813 0.02823 0.02836 0.02839 Eigenvalues --- 0.02846 0.02847 0.03203 0.04360 0.04544 Eigenvalues --- 0.04715 0.04762 0.05116 0.05238 0.05617 Eigenvalues --- 0.05991 0.06217 0.06436 0.06522 0.06663 Eigenvalues --- 0.07037 0.07609 0.07761 0.07957 0.08916 Eigenvalues --- 0.09713 0.10045 0.10136 0.10612 0.10654 Eigenvalues --- 0.11197 0.11739 0.14249 0.14484 0.15507 Eigenvalues --- 0.15833 0.15970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16021 Eigenvalues --- 0.16116 0.16232 0.17214 0.18305 0.18664 Eigenvalues --- 0.19335 0.20316 0.21114 0.22009 0.22864 Eigenvalues --- 0.23518 0.23937 0.24737 0.24992 0.25013 Eigenvalues --- 0.25052 0.25191 0.27341 0.28283 0.29078 Eigenvalues --- 0.30658 0.31018 0.31332 0.31467 0.31511 Eigenvalues --- 0.31673 0.31815 0.31912 0.31921 0.31958 Eigenvalues --- 0.31992 0.32025 0.32053 0.32058 0.32401 Eigenvalues --- 0.33240 0.33300 0.33443 0.33491 0.35982 Eigenvalues --- 0.36308 0.36687 0.37970 0.39765 0.42407 Eigenvalues --- 0.42727 0.43031 0.43131 0.43378 0.43957 Eigenvalues --- 0.45482 0.49938 0.50286 0.50362 0.55500 Eigenvalues --- 0.55761 0.56373 0.56523 0.59101 0.59387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.28136712D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.79057 -0.79057 Iteration 1 RMS(Cart)= 0.02021549 RMS(Int)= 0.00031960 Iteration 2 RMS(Cart)= 0.00035030 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70170 -0.00019 0.00263 -0.00181 0.00082 2.70252 R2 2.94913 -0.00003 -0.00280 0.00236 -0.00044 2.94869 R3 2.85854 0.00030 0.00067 0.00003 0.00069 2.85923 R4 2.06943 0.00004 -0.00169 0.00109 -0.00060 2.06883 R5 1.83844 -0.00052 0.00132 -0.00186 -0.00054 1.83790 R6 2.89879 -0.00013 -0.00069 0.00039 -0.00030 2.89849 R7 2.08097 -0.00004 -0.00510 0.00396 -0.00114 2.07983 R8 2.71138 0.00112 0.00258 0.00066 0.00325 2.71463 R9 2.67619 -0.00144 0.00203 -0.00621 -0.00418 2.67201 R10 2.08408 0.00001 -0.00145 0.00177 0.00032 2.08440 R11 2.06724 0.00013 -0.00162 0.00177 0.00014 2.06738 R12 1.84229 -0.00073 0.00301 -0.00312 -0.00011 1.84218 R13 2.71086 -0.00057 -0.00576 0.00316 -0.00260 2.70826 R14 2.87950 -0.00061 -0.00378 0.00167 -0.00210 2.87740 R15 2.62939 0.00109 0.00276 -0.00008 0.00268 2.63207 R16 2.07378 0.00020 -0.00321 0.00333 0.00012 2.07390 R17 2.87184 -0.00000 -0.00026 0.00029 0.00003 2.87188 R18 2.66841 0.00057 0.00570 -0.00402 0.00169 2.67010 R19 2.07985 0.00028 -0.00265 0.00293 0.00028 2.08013 R20 2.68752 -0.00004 0.00371 -0.00350 0.00021 2.68773 R21 2.08194 0.00024 -0.00216 0.00280 0.00064 2.08258 R22 2.69343 0.00084 0.00383 -0.00103 0.00279 2.69622 R23 2.75160 -0.00096 -0.00012 -0.00173 -0.00186 2.74974 R24 2.85498 -0.00019 -0.00010 -0.00065 -0.00075 2.85423 R25 2.07622 0.00014 -0.00226 0.00227 0.00001 2.07623 R26 2.64843 -0.00036 0.00153 -0.00178 -0.00025 2.64817 R27 2.63842 -0.00002 0.00271 -0.00246 0.00025 2.63867 R28 2.62491 0.00010 0.00316 -0.00268 0.00048 2.62539 R29 2.04854 0.00020 -0.00244 0.00261 0.00018 2.04871 R30 2.65094 -0.00036 0.00138 -0.00169 -0.00031 2.65062 R31 2.05101 0.00018 -0.00220 0.00240 0.00020 2.05121 R32 2.64730 -0.00001 0.00197 -0.00180 0.00017 2.64747 R33 2.57872 0.00015 -0.00088 0.00093 0.00005 2.57877 R34 2.63783 -0.00025 0.00201 -0.00209 -0.00008 2.63775 R35 2.04788 0.00015 -0.00181 0.00197 0.00016 2.04804 R36 2.05488 0.00021 -0.00219 0.00245 0.00026 2.05514 R37 2.68085 -0.00005 0.00004 -0.00012 -0.00008 2.68077 R38 2.07454 0.00019 -0.00227 0.00237 0.00010 2.07464 R39 2.07477 0.00016 -0.00193 0.00207 0.00014 2.07491 R40 2.06230 0.00014 -0.00132 0.00150 0.00018 2.06248 R41 2.69244 -0.00034 0.00009 -0.00071 -0.00062 2.69182 R42 2.07089 0.00023 -0.00167 0.00198 0.00032 2.07120 R43 2.07700 0.00020 -0.00166 0.00191 0.00026 2.07725 R44 2.06273 0.00019 -0.00161 0.00189 0.00028 2.06301 A1 1.93892 0.00007 -0.00787 0.00681 -0.00104 1.93788 A2 2.00118 0.00021 0.00487 -0.00070 0.00417 2.00535 A3 1.83412 -0.00031 0.00600 -0.01036 -0.00435 1.82977 A4 1.84885 -0.00016 -0.00249 0.00259 0.00008 1.84893 A5 1.91524 0.00018 0.00442 -0.00236 0.00207 1.91731 A6 1.92600 0.00003 -0.00487 0.00401 -0.00087 1.92514 A7 1.88428 -0.00008 -0.00014 -0.00067 -0.00081 1.88347 A8 1.95872 0.00027 0.00218 -0.00102 0.00116 1.95987 A9 1.87894 0.00001 -0.00079 0.00096 0.00014 1.87908 A10 1.96572 -0.00005 0.00008 -0.00091 -0.00084 1.96487 A11 1.88875 -0.00012 0.00715 -0.00666 0.00049 1.88924 A12 1.85542 -0.00016 -0.00341 0.00384 0.00045 1.85587 A13 1.91507 0.00006 -0.00502 0.00360 -0.00141 1.91366 A14 1.95898 -0.00027 -0.00020 -0.00125 -0.00144 1.95754 A15 1.90170 -0.00004 -0.00145 0.00165 0.00018 1.90188 A16 1.89388 0.00045 -0.00911 0.00965 0.00053 1.89441 A17 1.95864 0.00021 0.00626 -0.00438 0.00187 1.96050 A18 1.87380 -0.00038 0.00826 -0.01047 -0.00221 1.87159 A19 1.87371 0.00006 -0.00431 0.00550 0.00112 1.87483 A20 1.86044 -0.00120 0.00759 -0.01601 -0.00842 1.85202 A21 2.03704 -0.00033 0.00204 -0.00623 -0.00422 2.03282 A22 1.83667 0.00040 -0.00487 0.00602 0.00114 1.83781 A23 1.98010 -0.00005 0.00129 -0.00174 -0.00046 1.97964 A24 1.81311 -0.00006 0.00093 0.00156 0.00250 1.81562 A25 1.92171 -0.00019 -0.00257 0.00097 -0.00161 1.92010 A26 1.96886 -0.00012 0.00657 -0.00700 -0.00043 1.96843 A27 1.93977 0.00005 -0.00109 0.00025 -0.00085 1.93892 A28 1.92215 0.00003 0.01079 -0.00820 0.00258 1.92474 A29 2.06950 -0.00012 0.00003 -0.00064 -0.00066 2.06884 A30 1.84971 0.00009 -0.00229 0.00347 0.00123 1.85094 A31 1.77954 0.00005 0.00034 -0.00014 0.00018 1.77971 A32 1.90917 0.00008 -0.01170 0.00998 -0.00171 1.90746 A33 1.93087 -0.00011 0.00185 -0.00364 -0.00180 1.92907 A34 1.91341 -0.00000 0.00021 -0.00239 -0.00219 1.91122 A35 2.05768 0.00005 0.00251 -0.00137 0.00113 2.05881 A36 1.90447 -0.00010 -0.00146 0.00201 0.00054 1.90502 A37 1.76522 -0.00011 0.00003 -0.00107 -0.00103 1.76419 A38 1.90193 0.00020 -0.00144 0.00325 0.00181 1.90373 A39 1.91309 -0.00000 0.00001 -0.00028 -0.00027 1.91282 A40 1.84447 -0.00017 -0.00003 -0.00100 -0.00103 1.84343 A41 1.87332 0.00016 -0.00046 0.00096 0.00050 1.87382 A42 1.93741 -0.00010 -0.00423 0.00331 -0.00091 1.93650 A43 1.92408 -0.00007 0.00080 -0.00162 -0.00082 1.92326 A44 1.95304 -0.00001 0.00438 -0.00299 0.00139 1.95443 A45 1.83503 0.00006 -0.00155 0.00202 0.00046 1.83549 A46 1.93745 -0.00003 0.00122 -0.00174 -0.00053 1.93693 A47 1.84018 -0.00004 0.00094 -0.00184 -0.00089 1.83928 A48 2.13523 0.00013 -0.00019 0.00053 0.00035 2.13558 A49 2.07661 -0.00005 0.00043 -0.00045 -0.00002 2.07659 A50 2.07118 -0.00008 -0.00025 -0.00011 -0.00036 2.07082 A51 2.10596 0.00003 0.00045 -0.00027 0.00019 2.10615 A52 2.08010 0.00012 0.00097 0.00008 0.00105 2.08115 A53 2.09702 -0.00015 -0.00141 0.00017 -0.00124 2.09577 A54 2.09877 0.00008 -0.00118 0.00135 0.00018 2.09895 A55 2.11792 -0.00018 -0.00101 -0.00019 -0.00120 2.11672 A56 2.06648 0.00010 0.00219 -0.00117 0.00102 2.06751 A57 2.08820 -0.00013 0.00158 -0.00197 -0.00038 2.08782 A58 2.01954 0.00010 -0.00088 0.00110 0.00022 2.01976 A59 2.17543 0.00004 -0.00071 0.00088 0.00017 2.17560 A60 2.08382 0.00008 -0.00104 0.00130 0.00026 2.08408 A61 2.11354 0.00001 0.00058 -0.00026 0.00032 2.11386 A62 2.08581 -0.00009 0.00046 -0.00104 -0.00058 2.08524 A63 2.11838 0.00002 0.00043 -0.00030 0.00012 2.11850 A64 2.08773 -0.00001 0.00066 -0.00047 0.00019 2.08792 A65 2.07704 -0.00002 -0.00109 0.00078 -0.00031 2.07673 A66 2.06461 0.00013 -0.00064 0.00098 0.00034 2.06495 A67 1.94787 -0.00003 0.00154 -0.00140 0.00013 1.94800 A68 1.94801 -0.00000 -0.00014 0.00025 0.00011 1.94812 A69 1.84870 -0.00004 0.00047 -0.00080 -0.00032 1.84838 A70 1.90403 0.00008 -0.00161 0.00211 0.00050 1.90453 A71 1.90752 -0.00003 -0.00098 0.00046 -0.00053 1.90700 A72 1.90649 0.00003 0.00077 -0.00071 0.00006 1.90655 A73 1.98943 -0.00032 0.00031 -0.00152 -0.00120 1.98823 A74 1.94617 0.00004 0.00120 -0.00077 0.00043 1.94660 A75 1.93453 0.00003 0.00088 -0.00057 0.00031 1.93483 A76 1.85971 -0.00000 0.00064 -0.00067 -0.00003 1.85968 A77 1.90172 0.00001 -0.00150 0.00156 0.00006 1.90178 A78 1.91446 -0.00005 -0.00049 0.00005 -0.00044 1.91402 A79 1.90666 -0.00003 -0.00072 0.00038 -0.00034 1.90632 D1 1.15121 0.00013 0.04680 0.02678 0.07358 1.22478 D2 -0.94410 0.00015 0.05251 0.01875 0.07129 -0.87281 D3 -3.06187 0.00020 0.05155 0.02142 0.07296 -2.98892 D4 1.09299 -0.00025 -0.00082 -0.01024 -0.01107 1.08192 D5 -0.98357 -0.00026 -0.01038 -0.00206 -0.01245 -0.99602 D6 -3.09701 -0.00031 -0.00362 -0.00664 -0.01026 -3.10727 D7 -3.00662 -0.00006 -0.00139 -0.00513 -0.00651 -3.01313 D8 1.20001 -0.00007 -0.01095 0.00305 -0.00788 1.19212 D9 -0.91343 -0.00012 -0.00418 -0.00154 -0.00570 -0.91913 D10 -0.92757 -0.00002 -0.00624 -0.00015 -0.00640 -0.93397 D11 -3.00413 -0.00003 -0.01580 0.00803 -0.00777 -3.01191 D12 1.16561 -0.00008 -0.00904 0.00345 -0.00559 1.16003 D13 3.14000 0.00021 -0.01531 0.01621 0.00090 3.14090 D14 -1.13794 0.00010 -0.01352 0.01216 -0.00136 -1.13929 D15 1.05830 0.00004 -0.01279 0.01248 -0.00032 1.05799 D16 0.99539 0.00012 -0.00660 0.00610 -0.00049 0.99490 D17 3.00064 0.00000 -0.00481 0.00205 -0.00275 2.99789 D18 -1.08631 -0.00006 -0.00409 0.00237 -0.00171 -1.08802 D19 -1.07655 -0.00002 -0.00783 0.00530 -0.00254 -1.07909 D20 0.92870 -0.00014 -0.00604 0.00124 -0.00480 0.92390 D21 3.12494 -0.00019 -0.00531 0.00156 -0.00376 3.12118 D22 -1.17211 -0.00023 -0.02078 0.01077 -0.01002 -1.18213 D23 1.00824 -0.00019 -0.01391 0.00545 -0.00849 0.99976 D24 3.04317 0.00011 -0.02499 0.01822 -0.00676 3.03641 D25 0.89867 -0.00014 -0.01589 0.00704 -0.00884 0.88984 D26 3.07903 -0.00009 -0.00903 0.00172 -0.00731 3.07172 D27 -1.16923 0.00020 -0.02010 0.01450 -0.00558 -1.17481 D28 2.95481 -0.00022 -0.01991 0.00991 -0.01000 2.94481 D29 -1.14802 -0.00018 -0.01305 0.00460 -0.00847 -1.15648 D30 0.88691 0.00012 -0.02412 0.01737 -0.00674 0.88017 D31 0.99053 -0.00004 0.01003 -0.00449 0.00554 0.99607 D32 -3.14077 0.00015 0.01046 -0.00369 0.00677 -3.13400 D33 -1.10215 -0.00006 0.01444 -0.00758 0.00687 -1.09528 D34 0.92134 -0.00021 -0.00572 -0.02761 -0.03332 0.88802 D35 -1.22732 -0.00010 -0.00836 -0.02553 -0.03389 -1.26120 D36 3.00105 -0.00005 -0.01171 -0.02321 -0.03493 2.96612 D37 -1.01739 0.00006 0.00145 -0.00365 -0.00219 -1.01959 D38 1.08450 0.00006 -0.00422 0.00054 -0.00368 1.08083 D39 -3.09016 0.00005 -0.00425 0.00092 -0.00333 -3.09349 D40 1.06297 0.00017 -0.00710 0.00807 0.00097 1.06394 D41 3.10161 0.00017 0.00186 0.00093 0.00281 3.10442 D42 -1.00024 0.00000 0.00241 -0.00146 0.00095 -0.99928 D43 -1.07698 0.00009 -0.00421 0.00595 0.00173 -1.07525 D44 0.96167 0.00009 0.00475 -0.00119 0.00357 0.96523 D45 -3.14018 -0.00007 0.00530 -0.00358 0.00171 -3.13847 D46 3.02822 0.00026 -0.00566 0.01005 0.00438 3.03259 D47 -1.21633 0.00026 0.00330 0.00291 0.00621 -1.21011 D48 0.96501 0.00010 0.00385 0.00052 0.00436 0.96937 D49 1.22057 -0.00015 0.00380 -0.00477 -0.00097 1.21960 D50 -3.00954 0.00019 -0.00329 0.00238 -0.00092 -3.01046 D51 -0.81495 -0.00007 0.00253 -0.00580 -0.00327 -0.81822 D52 -1.13653 0.00001 0.00755 -0.00460 0.00299 -1.13354 D53 2.96140 0.00002 0.00450 -0.00120 0.00333 2.96473 D54 0.94673 0.00000 0.00502 -0.00162 0.00343 0.95016 D55 2.93440 0.00011 0.00160 0.00067 0.00228 2.93668 D56 0.74915 0.00012 -0.00145 0.00407 0.00262 0.75176 D57 -1.26552 0.00010 -0.00093 0.00364 0.00272 -1.26280 D58 0.88970 0.00018 0.00426 0.00071 0.00495 0.89466 D59 -1.29555 0.00019 0.00121 0.00410 0.00529 -1.29025 D60 2.97297 0.00017 0.00173 0.00368 0.00540 2.97836 D61 -2.68818 -0.00011 -0.01151 0.00694 -0.00455 -2.69274 D62 -0.57525 -0.00010 0.00249 -0.00399 -0.00150 -0.57675 D63 1.45374 -0.00003 -0.01000 0.00586 -0.00414 1.44960 D64 -2.71256 -0.00002 -0.00300 0.00360 0.00061 -2.71194 D65 -0.62776 -0.00008 -0.00140 -0.00087 -0.00227 -0.63003 D66 1.37861 0.00009 -0.00301 0.00217 -0.00083 1.37777 D67 0.29023 0.00008 0.00265 -0.00094 0.00171 0.29194 D68 2.42957 0.00012 0.00516 -0.00197 0.00319 2.43276 D69 -1.69940 -0.00003 0.00433 -0.00302 0.00132 -1.69808 D70 0.20198 -0.00004 -0.00383 0.00354 -0.00028 0.20170 D71 -1.92764 -0.00001 -0.00098 0.00063 -0.00035 -1.92798 D72 2.25068 -0.00001 -0.00389 0.00312 -0.00077 2.24991 D73 -0.21139 -0.00019 -0.01426 -0.01133 -0.02558 -0.23698 D74 2.95011 -0.00017 -0.01419 -0.00961 -0.02380 2.92631 D75 1.88107 -0.00006 -0.01477 -0.00986 -0.02464 1.85643 D76 -1.24061 -0.00004 -0.01471 -0.00814 -0.02285 -1.26346 D77 -2.35792 -0.00001 -0.01315 -0.01037 -0.02352 -2.38144 D78 0.80358 0.00001 -0.01309 -0.00865 -0.02173 0.78185 D79 -3.11624 0.00001 0.00063 0.00073 0.00136 -3.11488 D80 0.04101 0.00001 -0.00033 0.00219 0.00186 0.04287 D81 0.00550 -0.00001 0.00057 -0.00099 -0.00042 0.00508 D82 -3.12043 -0.00001 -0.00038 0.00046 0.00008 -3.12035 D83 3.11125 -0.00000 -0.00048 -0.00088 -0.00136 3.10989 D84 -0.02053 -0.00001 -0.00043 -0.00114 -0.00156 -0.02210 D85 -0.01117 0.00001 -0.00042 0.00077 0.00035 -0.01082 D86 3.14023 0.00001 -0.00036 0.00051 0.00015 3.14038 D87 0.00356 -0.00001 -0.00061 0.00041 -0.00019 0.00337 D88 -3.13486 0.00000 0.00028 0.00012 0.00039 -3.13447 D89 3.12935 -0.00001 0.00038 -0.00106 -0.00068 3.12867 D90 -0.00908 -0.00000 0.00126 -0.00135 -0.00009 -0.00917 D91 -0.00716 0.00003 0.00046 0.00043 0.00089 -0.00627 D92 3.13864 0.00001 0.00380 -0.00323 0.00057 3.13922 D93 3.13136 0.00002 -0.00040 0.00071 0.00031 3.13167 D94 -0.00602 0.00000 0.00294 -0.00294 -0.00000 -0.00602 D95 0.00162 -0.00003 -0.00030 -0.00065 -0.00095 0.00067 D96 -3.13525 -0.00004 0.00001 -0.00126 -0.00125 -3.13650 D97 3.13860 -0.00001 -0.00396 0.00335 -0.00061 3.13799 D98 0.00174 -0.00002 -0.00365 0.00274 -0.00091 0.00083 D99 3.12258 0.00010 0.00049 -0.00104 -0.00055 3.12203 D100 -0.01457 0.00009 0.00402 -0.00489 -0.00088 -0.01544 D101 0.00765 0.00001 0.00029 0.00005 0.00034 0.00799 D102 3.13949 0.00001 0.00024 0.00030 0.00054 3.14003 D103 -3.13860 0.00002 -0.00001 0.00065 0.00064 -3.13796 D104 -0.00676 0.00002 -0.00006 0.00090 0.00084 -0.00592 D105 -1.05674 -0.00009 0.00367 -0.00059 0.00308 -1.05367 D106 1.07894 -0.00001 0.00259 0.00131 0.00390 1.08284 D107 -3.13108 -0.00000 0.00373 0.00011 0.00383 -3.12724 D108 -1.08741 -0.00003 -0.00013 -0.00182 -0.00194 -1.08936 D109 1.03456 0.00004 -0.00060 -0.00076 -0.00136 1.03320 D110 3.10721 0.00002 -0.00061 -0.00102 -0.00163 3.10558 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.091340 0.001800 NO RMS Displacement 0.020226 0.001200 NO Predicted change in Energy=-6.561331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055518 0.045197 0.016907 2 8 0 -0.152533 0.003321 1.443108 3 1 0 0.529969 0.593064 1.806834 4 6 0 1.244103 -0.663176 -0.477030 5 6 0 1.273530 -2.150720 -0.104290 6 8 0 1.387546 -2.348716 1.291093 7 1 0 0.692352 -1.800992 1.699769 8 1 0 0.381487 -2.643745 -0.525997 9 1 0 2.151491 -2.608617 -0.569453 10 1 0 2.099076 -0.169155 0.009060 11 8 0 1.397831 -0.601130 -1.903952 12 6 0 1.409989 0.707157 -2.488893 13 6 0 0.081916 1.337184 -2.091703 14 6 0 -0.022804 1.435653 -0.578785 15 8 0 -1.180847 2.249170 -0.437310 16 6 0 -1.128325 3.182996 -1.514766 17 8 0 -0.180475 2.666970 -2.490784 18 6 0 -2.498594 3.393787 -2.114112 19 6 0 -3.578228 2.545311 -1.834348 20 6 0 -4.816030 2.753410 -2.429900 21 6 0 -4.999728 3.817369 -3.325262 22 6 0 -3.929289 4.674957 -3.610654 23 6 0 -2.693887 4.456252 -2.998845 24 1 0 -1.867241 5.125269 -3.226450 25 1 0 -4.045554 5.507250 -4.295008 26 8 0 -6.250711 3.934027 -3.857843 27 6 0 -6.504100 5.005936 -4.751841 28 1 0 -6.342338 5.979845 -4.271618 29 1 0 -5.877256 4.939674 -5.650880 30 1 0 -7.553516 4.915289 -5.037667 31 1 0 -5.660645 2.106281 -2.215274 32 1 0 -3.442729 1.729293 -1.133564 33 1 0 -0.698499 4.134148 -1.171705 34 1 0 0.856981 1.974398 -0.191159 35 1 0 -0.700532 0.660014 -2.467049 36 8 0 2.465432 1.501424 -2.047128 37 6 0 3.741902 1.080059 -2.518440 38 1 0 3.992424 0.075806 -2.157880 39 1 0 3.774086 1.083465 -3.617199 40 1 0 4.467966 1.799690 -2.135333 41 1 0 1.484035 0.515834 -3.567006 42 1 0 -0.934976 -0.500388 -0.340060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430109 0.000000 3 H 1.961324 0.972575 0.000000 4 C 1.560379 2.466118 2.702621 0.000000 5 C 2.569652 3.011310 3.425438 1.533814 0.000000 6 O 3.071939 2.815498 3.107330 2.447014 1.413965 7 H 2.607633 2.008794 2.401945 2.517441 1.927357 8 H 2.777793 3.342082 3.992629 2.160823 1.103019 9 H 3.501063 4.022580 4.304281 2.148636 1.094012 10 H 2.165245 2.675067 2.505009 1.100600 2.149645 11 O 2.493925 3.737887 3.993647 1.436520 2.378122 12 C 2.977404 4.289229 4.386425 2.439862 3.724569 13 C 2.476762 3.785371 3.994128 2.821221 4.187508 14 C 1.513038 2.481220 2.589728 2.453668 3.842875 15 O 2.515983 3.104389 3.271966 3.789949 5.049147 16 C 3.652768 4.451013 4.526667 4.636631 6.017214 17 O 3.630127 4.750927 4.824452 4.144213 5.569526 18 C 4.660785 5.445464 5.691227 5.757323 7.000704 19 C 4.699701 5.379481 5.826384 5.949082 6.970320 20 C 5.998646 6.656680 7.155188 7.225785 8.157309 21 C 7.060069 7.796128 8.204395 8.195921 9.238317 22 C 7.042725 7.850387 8.117636 8.067171 9.271126 23 C 5.959291 6.783658 6.957875 6.933676 8.232310 24 H 6.293555 7.139982 7.184807 7.123614 8.517766 25 H 8.021659 8.852955 9.072878 8.979509 10.222488 26 O 8.277505 8.985449 9.446069 9.420000 10.379186 27 C 9.430487 10.185576 10.581483 10.509400 11.545950 28 H 9.650679 10.329115 10.639248 10.774169 11.894291 29 H 9.485375 10.366518 10.750026 10.434290 11.496611 30 H 10.270661 10.995564 11.439911 11.371754 12.336265 31 H 6.375590 6.938696 7.535973 7.639825 8.406015 32 H 3.953854 4.521461 5.071419 5.302956 6.193303 33 H 4.306476 4.919253 4.787495 5.222125 6.672918 34 H 2.144239 2.752288 2.450917 2.681116 4.147005 35 H 2.638955 4.002609 4.447999 3.081008 4.168906 36 O 3.568757 4.613003 4.407284 2.939787 4.305044 37 C 4.681808 5.658608 5.409406 3.666773 4.728521 38 H 4.595266 5.491177 5.289150 3.305241 4.070262 39 H 5.380576 6.495517 6.339158 4.394569 5.390108 40 H 5.307758 6.114015 5.701267 4.382804 5.471315 41 H 3.928887 5.295494 5.458421 3.315959 4.375525 42 H 1.094776 2.011374 2.819726 2.189439 2.767071 6 7 8 9 10 6 O 0.000000 7 H 0.974840 0.000000 8 H 2.097859 2.400188 0.000000 9 H 2.028002 2.816152 1.770886 0.000000 10 H 2.626856 2.738661 3.059411 2.507668 0.000000 11 O 3.641768 3.863182 2.665332 2.525648 2.082777 12 C 4.860778 4.934644 4.017378 3.902363 2.735422 13 C 5.170477 4.959439 4.288237 4.708474 3.278901 14 C 4.450503 4.022328 4.099723 4.591706 2.724581 15 O 5.542975 4.947706 5.137058 5.892370 4.099443 16 C 6.693451 6.203889 6.099845 6.722617 4.896435 17 O 6.474442 6.187508 5.690333 6.079589 4.414655 18 C 7.724885 7.191214 6.875229 7.748427 6.192010 19 C 7.640602 7.044018 6.657134 7.809777 6.557306 20 C 8.852222 8.254636 7.730997 8.986598 7.893580 21 C 10.006428 9.445459 8.862243 10.001385 8.797902 22 C 10.081064 9.565463 9.036665 9.963696 8.538673 23 C 9.020491 8.526236 8.122984 8.904606 7.308514 24 H 9.319994 8.876500 8.526829 9.111687 7.364179 25 H 11.065229 10.573339 10.012136 10.869702 9.407606 26 O 11.150219 10.582231 9.917376 11.145254 10.075117 27 C 12.364709 11.821441 11.125947 12.263484 11.111363 28 H 12.651474 12.070036 11.558799 12.633798 11.286801 29 H 12.413258 11.942712 11.088036 12.135006 11.034352 30 H 13.143880 12.589513 11.851517 13.067566 12.020548 31 H 9.045364 8.423475 7.869166 9.271918 8.386808 32 H 6.770575 6.131035 5.840996 7.101478 5.968358 33 H 7.241856 6.738377 6.893703 7.345068 5.266787 34 H 4.600857 4.225669 4.654617 4.777331 2.485499 35 H 5.247491 5.035777 3.981617 4.734855 3.828373 36 O 5.208563 5.299905 4.882530 4.378872 2.674501 37 C 5.640215 5.949243 5.397123 4.464783 3.263076 38 H 4.955715 5.412421 4.806024 3.621914 2.887975 39 H 6.447230 6.788765 5.912475 5.055002 4.186224 40 H 6.199891 6.475197 6.247671 5.220269 3.753187 41 H 5.640574 5.808043 4.521758 4.380983 3.692659 42 H 3.386899 2.915591 2.522227 3.744801 3.071982 11 12 13 14 15 11 O 0.000000 12 C 1.433150 0.000000 13 C 2.350307 1.522653 0.000000 14 C 2.814739 2.496420 1.519731 0.000000 15 O 4.113979 3.646810 2.272290 1.422283 0.000000 16 C 4.566457 3.677191 2.281350 2.269679 1.426780 17 O 3.676398 2.523974 1.412957 2.279637 2.322080 18 C 5.584412 4.757674 3.299871 3.510137 2.420387 19 C 5.887792 5.356262 3.862959 3.930499 2.790493 20 C 7.081075 6.553926 5.109789 5.304539 4.176031 21 C 7.903923 7.173381 5.787580 6.163236 5.038191 22 C 7.689482 6.746085 5.434860 5.911510 4.848556 23 C 6.596822 5.581896 4.272772 4.702701 3.704318 24 H 6.723194 5.550130 4.408680 4.901566 4.064774 25 H 8.524077 7.487716 6.267377 6.824275 5.805469 26 O 9.104149 8.424550 7.068593 7.468663 6.343683 27 C 10.099018 9.286185 7.994478 8.495206 7.385930 28 H 10.431936 9.543476 8.220546 8.615290 7.433765 29 H 9.882655 9.000905 7.820320 8.501701 7.515078 30 H 10.971676 10.224923 8.932042 9.418128 8.299542 31 H 7.566312 7.212925 5.795152 5.908730 4.821843 32 H 5.427282 5.141065 3.673541 3.477053 2.423047 33 H 5.230071 4.233789 3.046055 2.844292 2.079697 34 H 3.139988 2.681660 2.149148 1.102054 2.070950 35 H 2.512108 2.111160 1.100758 2.150924 2.622205 36 O 2.362415 1.392830 2.389584 2.889926 4.055365 37 C 2.949349 2.361725 3.693740 4.249908 5.470957 38 H 2.693443 2.679019 4.109444 4.523801 5.869122 39 H 3.379299 2.646438 4.002953 4.875692 6.001826 40 H 3.904254 3.266474 4.410584 4.766799 5.915606 41 H 2.005190 1.097458 2.194783 3.470748 4.461058 42 H 2.810320 3.402133 2.734774 2.153439 2.762241 16 17 18 19 20 16 C 0.000000 17 O 1.455099 0.000000 18 C 1.510393 2.458418 0.000000 19 C 2.551627 3.462720 1.401352 0.000000 20 C 3.823766 4.636760 2.424935 1.389296 0.000000 21 C 4.320658 5.024437 2.811045 2.421078 1.402649 22 C 3.803169 4.397695 2.434732 2.795336 2.423393 23 C 2.504927 3.126803 1.396325 2.406202 2.779723 24 H 2.692264 3.070768 2.152657 3.394349 3.867242 25 H 4.652110 5.124573 3.408242 3.878959 3.414073 26 O 5.682684 6.349964 4.172629 3.628392 2.343328 27 C 6.534580 7.111355 5.059715 4.809072 3.648954 28 H 6.527522 7.219077 5.110469 5.037521 4.016395 29 H 6.538020 6.899616 5.129703 5.058105 4.034930 30 H 7.529592 8.118084 6.034433 5.628585 4.355227 31 H 4.710834 5.515663 3.415621 2.162016 1.085456 32 H 2.759535 3.655624 2.150210 1.084132 2.148315 33 H 1.098695 2.039835 2.162547 3.355046 4.521455 34 H 2.674712 2.616151 4.119746 4.764147 6.148323 35 H 2.730437 2.073378 3.291065 3.497970 4.617468 36 O 4.003271 2.925091 5.312917 6.136840 7.398221 37 C 5.398964 4.231323 6.667879 7.496616 8.720444 38 H 6.024142 4.923215 7.290009 7.969811 9.210451 39 H 5.732528 4.406229 6.851524 7.705328 8.831109 40 H 5.798026 4.741996 7.146646 8.086271 9.337501 41 H 4.260265 2.925104 5.123949 5.722533 6.781635 42 H 3.870999 3.902184 4.555959 4.300693 5.478797 21 22 23 24 25 21 C 0.000000 22 C 1.400981 0.000000 23 C 2.414875 1.395836 0.000000 24 H 3.396003 2.145328 1.087534 0.000000 25 H 2.169459 1.083775 2.147472 2.456170 0.000000 26 O 1.364628 2.449302 3.696159 4.586122 2.743877 27 C 2.389761 2.835755 4.229996 4.882778 2.550385 28 H 2.715603 2.821775 4.153611 4.674309 2.345019 29 H 2.727293 2.833227 4.171430 4.689619 2.348546 30 H 3.264904 3.902454 5.289944 5.971459 3.634248 31 H 2.143993 3.397466 3.864971 4.952441 4.301209 32 H 3.404092 3.879388 3.387675 4.288938 4.962971 33 H 4.820656 4.083987 2.724659 2.563251 4.779456 34 H 6.893489 6.472584 5.162497 5.153870 7.304620 35 H 5.402638 5.277544 4.320613 4.677222 6.166547 36 O 7.919965 7.308104 6.021242 5.770192 7.968221 37 C 9.195646 8.541861 7.283464 6.951798 9.132397 38 H 9.809223 9.274496 8.037555 7.808623 9.933629 39 H 9.194523 8.499461 7.320706 6.950787 9.009776 40 H 9.753162 8.997645 7.687335 7.237739 9.533636 41 H 7.279955 6.826733 5.771026 5.709109 7.484689 42 H 6.639025 6.815196 5.893317 6.391274 7.836391 26 27 28 29 30 26 O 0.000000 27 C 1.418601 0.000000 28 H 2.089253 1.097853 0.000000 29 H 2.089444 1.097996 1.789029 0.000000 30 H 2.012999 1.091415 1.785235 1.785069 0.000000 31 H 2.527225 3.943803 4.438215 4.458522 4.409012 32 H 4.490802 5.761971 6.026799 6.053066 6.503166 33 H 6.171097 6.876219 6.698431 6.894302 7.908673 34 H 8.234319 9.174724 9.193691 9.162498 10.142680 35 H 6.592265 7.601889 7.961599 7.433084 8.466336 36 O 9.228619 10.002479 10.128250 9.716432 10.998961 37 C 10.478141 11.197372 11.347839 10.827604 12.191881 38 H 11.076893 11.883258 12.088543 11.544212 12.846108 39 H 10.424978 11.059579 11.258101 10.590307 12.042225 40 H 11.064017 11.726566 11.785588 11.368473 12.753295 41 H 8.461378 9.239868 9.570999 8.837505 10.158513 42 H 7.765041 8.988802 9.310754 9.067812 9.757159 31 32 33 34 35 31 H 0.000000 32 H 2.496270 0.000000 33 H 5.461151 3.649052 0.000000 34 H 6.825972 4.408596 2.836461 0.000000 35 H 5.172794 3.231283 3.707766 3.055017 0.000000 36 O 8.150292 5.982716 4.208095 2.501087 3.302671 37 C 9.463241 7.345632 5.555026 3.812984 4.462544 38 H 9.864475 7.685359 6.280720 4.159765 4.739274 39 H 9.593002 7.659501 5.940633 4.587048 4.639435 40 H 10.133565 7.974183 5.750707 4.104820 5.303043 41 H 7.443329 5.627355 4.857274 3.730542 2.450107 42 H 5.713414 3.448181 4.714496 3.059060 2.434252 36 37 38 39 40 36 O 0.000000 37 C 1.424450 0.000000 38 H 2.091974 1.096033 0.000000 39 H 2.086238 1.099236 1.786802 0.000000 40 H 2.026545 1.091700 1.788414 1.786161 0.000000 41 H 2.060232 2.552607 2.910545 2.359885 3.549903 42 H 4.299315 5.395956 5.283535 5.951764 6.140452 41 42 41 H 0.000000 42 H 4.159027 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254931 -1.276453 -0.234049 2 8 0 -2.699747 -2.255121 -1.177214 3 1 0 -3.029724 -1.785583 -1.962423 4 6 0 -3.461220 -0.493938 0.372021 5 6 0 -4.418400 -1.408869 1.146161 6 8 0 -5.098518 -2.310893 0.295815 7 1 0 -4.412194 -2.741313 -0.246412 8 1 0 -3.855496 -1.926035 1.941352 9 1 0 -5.176373 -0.787667 1.632421 10 1 0 -4.017618 -0.039811 -0.461951 11 8 0 -3.048656 0.529721 1.291533 12 6 0 -2.146445 1.519998 0.782332 13 6 0 -0.927094 0.744103 0.303122 14 6 0 -1.320254 -0.228123 -0.796780 15 8 0 -0.042773 -0.651566 -1.256810 16 6 0 0.797349 0.498384 -1.170133 17 8 0 0.132236 1.457543 -0.301254 18 6 0 2.169024 0.127812 -0.657812 19 6 0 2.439038 -1.114361 -0.067993 20 6 0 3.706526 -1.406675 0.420032 21 6 0 4.734516 -0.456502 0.331531 22 6 0 4.478430 0.787810 -0.259108 23 6 0 3.201383 1.063415 -0.750586 24 1 0 3.009780 2.032045 -1.206409 25 1 0 5.255997 1.537938 -0.344354 26 8 0 5.940697 -0.839579 0.842009 27 6 0 7.025867 0.070372 0.759401 28 1 0 7.261861 0.324779 -0.282168 29 1 0 6.823070 0.993605 1.318069 30 1 0 7.879678 -0.440907 1.207493 31 1 0 3.928246 -2.367962 0.872781 32 1 0 1.649835 -1.855314 -0.008922 33 1 0 0.863558 0.994330 -2.148287 34 1 0 -1.837173 0.324405 -1.598048 35 1 0 -0.563866 0.179055 1.175162 36 8 0 -2.678419 2.266944 -0.266025 37 6 0 -3.719559 3.155587 0.128185 38 1 0 -4.580248 2.611876 0.534242 39 1 0 -3.359903 3.869704 0.882508 40 1 0 -4.019347 3.700807 -0.768849 41 1 0 -1.931391 2.155591 1.650771 42 1 0 -1.752636 -1.851315 0.550659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6003948 0.1222015 0.1100702 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1908.9935773296 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000413 0.000090 0.000288 Ang= 0.06 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) = -1110.12488116 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132939 -0.000342131 -0.000328162 2 8 0.000551427 0.000598280 0.000001156 3 1 -0.000258220 -0.000216987 0.000121348 4 6 -0.000270190 0.000059063 0.000704709 5 6 0.000400649 0.000134204 -0.000437655 6 8 -0.000321341 0.000488707 0.000353927 7 1 0.000038067 -0.000537926 0.000259286 8 1 -0.000127406 -0.000000504 0.000139782 9 1 0.000079732 -0.000123310 -0.000193846 10 1 0.000137168 -0.000015781 0.000062427 11 8 0.000145505 0.000064188 -0.000822682 12 6 -0.000765613 -0.000733510 0.000488250 13 6 0.000280049 -0.000405239 0.000059132 14 6 0.000308543 0.000376761 -0.000113894 15 8 -0.000132550 -0.000342479 0.000473001 16 6 0.000464663 0.000030831 -0.001107463 17 8 -0.000545188 0.000182909 0.000479889 18 6 -0.000128292 -0.000015899 0.000215395 19 6 0.000133298 0.000208872 -0.000334894 20 6 0.000208021 0.000237171 -0.000193576 21 6 0.000054763 -0.000245216 0.000071931 22 6 0.000168225 -0.000153176 0.000232822 23 6 -0.000346757 -0.000099483 0.000014916 24 1 0.000105480 0.000095841 0.000009022 25 1 -0.000023200 0.000061842 -0.000086542 26 8 -0.000044892 0.000198306 0.000157402 27 6 0.000012163 -0.000161968 -0.000090870 28 1 -0.000008441 0.000116349 0.000105778 29 1 0.000091749 -0.000013036 -0.000063408 30 1 -0.000078432 -0.000019857 -0.000039898 31 1 -0.000061921 -0.000082683 0.000029073 32 1 -0.000035389 -0.000083271 0.000129161 33 1 -0.000025764 0.000115016 0.000083320 34 1 0.000035233 0.000092452 0.000119146 35 1 -0.000209243 0.000073259 -0.000105097 36 8 0.000588816 0.000381676 0.000061434 37 6 -0.000315730 0.000058780 0.000081509 38 1 0.000044166 -0.000120490 0.000043692 39 1 0.000021278 0.000012497 -0.000126067 40 1 0.000105777 0.000059830 0.000043738 41 1 0.000026751 0.000162774 -0.000177993 42 1 -0.000170014 -0.000096661 -0.000319198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107463 RMS 0.000277431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757838 RMS 0.000140770 Search for a local minimum. Step number 9 out of a maximum of 243 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= -5.80D-05 DEPred=-6.56D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.6730D+00 4.7223D-01 Trust test= 8.85D-01 RLast= 1.57D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00495 0.00542 0.00774 0.01046 Eigenvalues --- 0.01083 0.01394 0.01417 0.01476 0.01486 Eigenvalues --- 0.01898 0.01969 0.02225 0.02651 0.02782 Eigenvalues --- 0.02809 0.02813 0.02823 0.02836 0.02844 Eigenvalues --- 0.02846 0.02849 0.03184 0.04338 0.04538 Eigenvalues --- 0.04713 0.04766 0.05062 0.05245 0.05699 Eigenvalues --- 0.06057 0.06217 0.06451 0.06481 0.06645 Eigenvalues --- 0.07044 0.07609 0.07765 0.07976 0.08908 Eigenvalues --- 0.09707 0.10042 0.10129 0.10612 0.10654 Eigenvalues --- 0.11183 0.11730 0.14325 0.14796 0.15658 Eigenvalues --- 0.15759 0.15970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16044 Eigenvalues --- 0.16112 0.16318 0.17249 0.18479 0.19083 Eigenvalues --- 0.19291 0.20435 0.21158 0.22008 0.22854 Eigenvalues --- 0.23266 0.23921 0.24862 0.24992 0.25018 Eigenvalues --- 0.25097 0.25191 0.27357 0.27746 0.29101 Eigenvalues --- 0.30650 0.31046 0.31325 0.31463 0.31514 Eigenvalues --- 0.31671 0.31822 0.31919 0.31938 0.31960 Eigenvalues --- 0.31994 0.32026 0.32053 0.32058 0.32496 Eigenvalues --- 0.33234 0.33298 0.33427 0.33491 0.34529 Eigenvalues --- 0.36312 0.36693 0.37834 0.40127 0.42083 Eigenvalues --- 0.42679 0.43032 0.43133 0.43773 0.43953 Eigenvalues --- 0.46437 0.49932 0.50284 0.50364 0.55522 Eigenvalues --- 0.55782 0.56337 0.56531 0.59062 0.59298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-4.09130755D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64764 0.69794 -0.34558 Iteration 1 RMS(Cart)= 0.00589412 RMS(Int)= 0.00001910 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70252 0.00009 0.00086 -0.00076 0.00011 2.70262 R2 2.94869 -0.00010 -0.00107 0.00013 -0.00094 2.94775 R3 2.85923 -0.00001 0.00005 0.00049 0.00054 2.85977 R4 2.06883 0.00029 -0.00053 0.00083 0.00031 2.06913 R5 1.83790 -0.00027 0.00077 -0.00107 -0.00031 1.83759 R6 2.89849 0.00007 -0.00019 -0.00014 -0.00033 2.89815 R7 2.07983 0.00013 -0.00183 0.00166 -0.00017 2.07966 R8 2.71463 0.00057 -0.00001 0.00157 0.00155 2.71618 R9 2.67201 0.00059 0.00236 -0.00179 0.00057 2.67258 R10 2.08440 0.00005 -0.00075 0.00059 -0.00015 2.08425 R11 2.06738 0.00020 -0.00076 0.00086 0.00010 2.06748 R12 1.84218 -0.00022 0.00135 -0.00172 -0.00037 1.84181 R13 2.70826 -0.00018 -0.00160 0.00048 -0.00112 2.70714 R14 2.87740 -0.00018 -0.00091 -0.00015 -0.00106 2.87633 R15 2.63207 0.00060 0.00026 0.00123 0.00150 2.63357 R16 2.07390 0.00015 -0.00145 0.00151 0.00006 2.07396 R17 2.87188 -0.00013 -0.00013 -0.00041 -0.00053 2.87134 R18 2.67010 0.00016 0.00190 -0.00093 0.00097 2.67108 R19 2.08013 0.00014 -0.00126 0.00133 0.00008 2.08021 R20 2.68773 -0.00001 0.00155 -0.00118 0.00037 2.68810 R21 2.08258 0.00012 -0.00117 0.00107 -0.00009 2.08248 R22 2.69622 0.00044 0.00069 0.00065 0.00133 2.69756 R23 2.74974 -0.00060 0.00060 -0.00189 -0.00129 2.74845 R24 2.85423 -0.00010 0.00022 -0.00040 -0.00018 2.85405 R25 2.07623 0.00012 -0.00099 0.00108 0.00009 2.07632 R26 2.64817 -0.00025 0.00076 -0.00104 -0.00028 2.64789 R27 2.63867 -0.00010 0.00110 -0.00095 0.00014 2.63882 R28 2.62539 -0.00011 0.00121 -0.00099 0.00022 2.62561 R29 2.04871 0.00014 -0.00113 0.00120 0.00007 2.04878 R30 2.65062 -0.00025 0.00071 -0.00103 -0.00031 2.65031 R31 2.05121 0.00010 -0.00103 0.00108 0.00005 2.05126 R32 2.64747 -0.00010 0.00080 -0.00072 0.00008 2.64755 R33 2.57877 0.00001 -0.00040 0.00042 0.00002 2.57880 R34 2.63775 -0.00024 0.00091 -0.00108 -0.00017 2.63757 R35 2.04804 0.00010 -0.00085 0.00091 0.00006 2.04810 R36 2.05514 0.00014 -0.00105 0.00114 0.00009 2.05523 R37 2.68077 -0.00001 0.00004 -0.00010 -0.00005 2.68071 R38 2.07464 0.00015 -0.00103 0.00114 0.00012 2.07476 R39 2.07491 0.00010 -0.00089 0.00093 0.00004 2.07495 R40 2.06248 0.00009 -0.00064 0.00071 0.00007 2.06254 R41 2.69182 -0.00015 0.00026 -0.00061 -0.00036 2.69146 R42 2.07120 0.00013 -0.00084 0.00100 0.00016 2.07136 R43 2.07725 0.00013 -0.00081 0.00096 0.00014 2.07740 R44 2.06301 0.00013 -0.00080 0.00094 0.00014 2.06315 A1 1.93788 -0.00005 -0.00307 0.00263 -0.00042 1.93745 A2 2.00535 -0.00025 0.00066 -0.00086 -0.00020 2.00515 A3 1.82977 0.00019 0.00415 -0.00255 0.00161 1.83138 A4 1.84893 0.00014 -0.00112 0.00074 -0.00038 1.84855 A5 1.91731 -0.00002 0.00120 -0.00089 0.00031 1.91763 A6 1.92514 -0.00002 -0.00182 0.00091 -0.00091 1.92423 A7 1.88347 0.00044 0.00023 0.00097 0.00119 1.88466 A8 1.95987 0.00031 0.00055 0.00059 0.00114 1.96101 A9 1.87908 -0.00001 -0.00039 0.00068 0.00028 1.87936 A10 1.96487 -0.00017 0.00033 -0.00062 -0.00030 1.96458 A11 1.88924 -0.00014 0.00295 -0.00271 0.00024 1.88948 A12 1.85587 -0.00007 -0.00165 0.00111 -0.00053 1.85534 A13 1.91366 0.00008 -0.00170 0.00084 -0.00085 1.91281 A14 1.95754 0.00038 0.00042 -0.00047 -0.00004 1.95750 A15 1.90188 0.00002 -0.00070 0.00109 0.00039 1.90227 A16 1.89441 -0.00018 -0.00417 0.00347 -0.00070 1.89371 A17 1.96050 -0.00028 0.00208 -0.00232 -0.00024 1.96026 A18 1.87159 0.00001 0.00439 -0.00390 0.00048 1.87207 A19 1.87483 0.00004 -0.00228 0.00240 0.00010 1.87493 A20 1.85202 0.00076 0.00629 -0.00455 0.00173 1.85375 A21 2.03282 -0.00016 0.00238 -0.00381 -0.00146 2.03136 A22 1.83781 0.00020 -0.00253 0.00299 0.00046 1.83827 A23 1.97964 -0.00001 0.00073 -0.00091 -0.00019 1.97944 A24 1.81562 -0.00002 -0.00048 0.00141 0.00094 1.81655 A25 1.92010 -0.00004 -0.00056 0.00012 -0.00044 1.91966 A26 1.96843 -0.00008 0.00302 -0.00299 0.00004 1.96847 A27 1.93892 -0.00003 -0.00018 -0.00049 -0.00067 1.93825 A28 1.92474 -0.00001 0.00381 -0.00271 0.00109 1.92583 A29 2.06884 0.00008 0.00024 -0.00027 -0.00005 2.06879 A30 1.85094 0.00001 -0.00143 0.00217 0.00077 1.85171 A31 1.77971 -0.00010 0.00009 -0.00020 -0.00013 1.77959 A32 1.90746 0.00010 -0.00451 0.00351 -0.00099 1.90647 A33 1.92907 -0.00007 0.00144 -0.00227 -0.00084 1.92824 A34 1.91122 -0.00009 0.00087 -0.00193 -0.00108 1.91014 A35 2.05881 -0.00002 0.00070 -0.00089 -0.00019 2.05862 A36 1.90502 -0.00001 -0.00083 0.00120 0.00037 1.90539 A37 1.76419 0.00002 0.00037 -0.00073 -0.00034 1.76385 A38 1.90373 0.00013 -0.00127 0.00247 0.00120 1.90494 A39 1.91282 -0.00001 0.00010 0.00001 0.00010 1.91293 A40 1.84343 -0.00012 0.00035 -0.00099 -0.00065 1.84278 A41 1.87382 -0.00004 -0.00038 0.00036 -0.00002 1.87380 A42 1.93650 0.00002 -0.00153 0.00101 -0.00051 1.93599 A43 1.92326 -0.00004 0.00064 -0.00118 -0.00054 1.92272 A44 1.95443 0.00002 0.00142 -0.00080 0.00062 1.95506 A45 1.83549 0.00011 -0.00084 0.00163 0.00079 1.83628 A46 1.93693 -0.00006 0.00072 -0.00099 -0.00028 1.93665 A47 1.83928 0.00018 0.00073 -0.00062 0.00011 1.83939 A48 2.13558 0.00008 -0.00020 0.00045 0.00024 2.13582 A49 2.07659 -0.00004 0.00020 -0.00026 -0.00006 2.07653 A50 2.07082 -0.00005 0.00002 -0.00021 -0.00019 2.07062 A51 2.10615 0.00002 0.00013 -0.00002 0.00012 2.10626 A52 2.08115 0.00003 0.00005 0.00029 0.00034 2.08149 A53 2.09577 -0.00005 -0.00018 -0.00028 -0.00046 2.09532 A54 2.09895 0.00003 -0.00058 0.00061 0.00004 2.09899 A55 2.11672 -0.00005 -0.00002 -0.00042 -0.00044 2.11628 A56 2.06751 0.00001 0.00060 -0.00020 0.00040 2.06791 A57 2.08782 -0.00005 0.00083 -0.00093 -0.00010 2.08772 A58 2.01976 0.00010 -0.00046 0.00068 0.00022 2.01998 A59 2.17560 -0.00005 -0.00037 0.00025 -0.00012 2.17548 A60 2.08408 0.00002 -0.00055 0.00059 0.00004 2.08413 A61 2.11386 -0.00003 0.00014 -0.00016 -0.00002 2.11384 A62 2.08524 0.00001 0.00040 -0.00043 -0.00003 2.08521 A63 2.11850 0.00003 0.00014 -0.00004 0.00010 2.11860 A64 2.08792 -0.00003 0.00022 -0.00027 -0.00005 2.08787 A65 2.07673 0.00001 -0.00037 0.00032 -0.00005 2.07668 A66 2.06495 -0.00001 -0.00040 0.00038 -0.00002 2.06494 A67 1.94800 -0.00005 0.00062 -0.00058 0.00004 1.94804 A68 1.94812 -0.00003 -0.00010 0.00003 -0.00007 1.94804 A69 1.84838 0.00001 0.00032 -0.00029 0.00003 1.84841 A70 1.90453 0.00004 -0.00088 0.00094 0.00006 1.90459 A71 1.90700 0.00001 -0.00024 0.00004 -0.00020 1.90680 A72 1.90655 0.00002 0.00031 -0.00017 0.00015 1.90670 A73 1.98823 -0.00010 0.00056 -0.00095 -0.00038 1.98785 A74 1.94660 0.00001 0.00037 -0.00014 0.00023 1.94683 A75 1.93483 0.00001 0.00028 -0.00009 0.00019 1.93502 A76 1.85968 0.00003 0.00029 -0.00007 0.00022 1.85990 A77 1.90178 -0.00000 -0.00068 0.00055 -0.00013 1.90165 A78 1.91402 -0.00003 -0.00006 -0.00024 -0.00030 1.91372 A79 1.90632 -0.00002 -0.00019 -0.00003 -0.00022 1.90609 D1 1.22478 -0.00003 -0.00547 -0.00346 -0.00894 1.21584 D2 -0.87281 -0.00000 -0.00217 -0.00582 -0.00797 -0.88078 D3 -2.98892 0.00003 -0.00317 -0.00466 -0.00784 -2.99676 D4 1.08192 0.00015 0.00354 -0.00545 -0.00191 1.08001 D5 -0.99602 0.00014 -0.00015 -0.00290 -0.00306 -0.99907 D6 -3.10727 0.00016 0.00203 -0.00403 -0.00200 -3.10927 D7 -3.01313 -0.00009 0.00169 -0.00438 -0.00268 -3.01581 D8 1.19212 -0.00011 -0.00201 -0.00183 -0.00383 1.18830 D9 -0.91913 -0.00009 0.00018 -0.00296 -0.00277 -0.92190 D10 -0.93397 -0.00005 -0.00047 -0.00334 -0.00382 -0.93779 D11 -3.01191 -0.00006 -0.00417 -0.00079 -0.00496 -3.01687 D12 1.16003 -0.00004 -0.00198 -0.00192 -0.00390 1.15612 D13 3.14090 0.00004 -0.00701 0.00685 -0.00017 3.14074 D14 -1.13929 -0.00002 -0.00543 0.00390 -0.00154 -1.14083 D15 1.05799 -0.00006 -0.00548 0.00427 -0.00121 1.05678 D16 0.99490 0.00016 -0.00271 0.00350 0.00079 0.99569 D17 2.99789 0.00010 -0.00113 0.00055 -0.00058 2.99731 D18 -1.08802 0.00006 -0.00118 0.00092 -0.00026 -1.08827 D19 -1.07909 0.00011 -0.00253 0.00365 0.00111 -1.07798 D20 0.92390 0.00005 -0.00095 0.00070 -0.00026 0.92365 D21 3.12118 0.00001 -0.00100 0.00107 0.00007 3.12125 D22 -1.18213 0.00001 -0.00555 0.00337 -0.00219 -1.18432 D23 0.99976 -0.00006 -0.00309 0.00086 -0.00225 0.99751 D24 3.03641 -0.00011 -0.00854 0.00624 -0.00231 3.03410 D25 0.88984 0.00010 -0.00383 0.00281 -0.00101 0.88882 D26 3.07172 0.00003 -0.00137 0.00030 -0.00107 3.07065 D27 -1.17481 -0.00002 -0.00682 0.00568 -0.00113 -1.17594 D28 2.94481 0.00008 -0.00518 0.00301 -0.00217 2.94265 D29 -1.15648 0.00001 -0.00272 0.00050 -0.00222 -1.15871 D30 0.88017 -0.00004 -0.00817 0.00588 -0.00228 0.87789 D31 0.99607 -0.00010 0.00243 -0.00049 0.00194 0.99801 D32 -3.13400 0.00013 0.00219 0.00063 0.00281 -3.13119 D33 -1.09528 -0.00003 0.00389 -0.00153 0.00237 -1.09291 D34 0.88802 0.00026 0.00924 0.00547 0.01472 0.90274 D35 -1.26120 0.00015 0.00828 0.00614 0.01443 -1.24677 D36 2.96612 0.00026 0.00719 0.00697 0.01415 2.98027 D37 -1.01959 0.00001 0.00141 -0.00137 0.00004 -1.01954 D38 1.08083 0.00008 -0.00055 0.00024 -0.00031 1.08052 D39 -3.09349 0.00003 -0.00068 0.00005 -0.00062 -3.09411 D40 1.06394 0.00013 -0.00344 0.00351 0.00006 1.06400 D41 3.10442 0.00004 -0.00017 0.00090 0.00073 3.10514 D42 -0.99928 0.00001 0.00072 -0.00049 0.00023 -0.99906 D43 -1.07525 0.00004 -0.00245 0.00272 0.00026 -1.07499 D44 0.96523 -0.00005 0.00082 0.00011 0.00093 0.96616 D45 -3.13847 -0.00007 0.00171 -0.00128 0.00043 -3.13804 D46 3.03259 0.00018 -0.00402 0.00547 0.00145 3.03404 D47 -1.21011 0.00009 -0.00075 0.00286 0.00212 -1.20800 D48 0.96937 0.00006 0.00015 0.00147 0.00161 0.97098 D49 1.21960 -0.00009 0.00200 -0.00186 0.00014 1.21974 D50 -3.01046 0.00012 -0.00112 0.00141 0.00029 -3.01017 D51 -0.81822 -0.00004 0.00226 -0.00272 -0.00047 -0.81869 D52 -1.13354 0.00002 0.00225 -0.00173 0.00053 -1.13301 D53 2.96473 0.00007 0.00079 0.00067 0.00147 2.96621 D54 0.95016 0.00003 0.00099 0.00006 0.00106 0.95122 D55 2.93668 -0.00001 -0.00010 0.00018 0.00008 2.93675 D56 0.75176 0.00005 -0.00156 0.00257 0.00102 0.75278 D57 -1.26280 0.00001 -0.00136 0.00197 0.00061 -1.26220 D58 0.89466 0.00008 0.00012 0.00140 0.00151 0.89616 D59 -1.29025 0.00014 -0.00134 0.00380 0.00245 -1.28781 D60 2.97836 0.00009 -0.00114 0.00319 0.00204 2.98040 D61 -2.69274 -0.00001 -0.00343 0.00210 -0.00132 -2.69406 D62 -0.57675 -0.00006 0.00162 -0.00167 -0.00005 -0.57680 D63 1.44960 -0.00003 -0.00291 0.00131 -0.00161 1.44799 D64 -2.71194 0.00003 -0.00153 0.00152 -0.00000 -2.71194 D65 -0.63003 -0.00009 0.00019 -0.00188 -0.00169 -0.63172 D66 1.37777 0.00006 -0.00102 0.00056 -0.00046 1.37731 D67 0.29194 0.00005 0.00056 0.00117 0.00173 0.29367 D68 2.43276 0.00006 0.00113 0.00104 0.00217 2.43493 D69 -1.69808 -0.00003 0.00143 -0.00035 0.00108 -1.69700 D70 0.20170 -0.00002 -0.00157 0.00038 -0.00118 0.20052 D71 -1.92798 -0.00002 -0.00031 -0.00062 -0.00092 -1.92890 D72 2.24991 -0.00003 -0.00143 0.00000 -0.00143 2.24848 D73 -0.23698 -0.00010 0.00278 -0.01173 -0.00895 -0.24593 D74 2.92631 -0.00007 0.00218 -0.01035 -0.00817 2.91815 D75 1.85643 -0.00013 0.00223 -0.01112 -0.00890 1.84753 D76 -1.26346 -0.00010 0.00162 -0.00974 -0.00812 -1.27159 D77 -2.38144 -0.00002 0.00254 -0.01023 -0.00769 -2.38914 D78 0.78185 0.00001 0.00194 -0.00885 -0.00691 0.77493 D79 -3.11488 0.00003 -0.00020 0.00088 0.00067 -3.11421 D80 0.04287 0.00005 -0.00080 0.00157 0.00078 0.04364 D81 0.00508 0.00000 0.00040 -0.00050 -0.00010 0.00498 D82 -3.12035 0.00002 -0.00020 0.00020 -0.00000 -3.12035 D83 3.10989 -0.00003 0.00027 -0.00083 -0.00056 3.10933 D84 -0.02210 -0.00003 0.00036 -0.00108 -0.00072 -0.02281 D85 -0.01082 -0.00000 -0.00031 0.00049 0.00018 -0.01064 D86 3.14038 -0.00001 -0.00021 0.00024 0.00003 3.14041 D87 0.00337 -0.00001 -0.00020 0.00002 -0.00017 0.00320 D88 -3.13447 -0.00000 -0.00002 0.00001 -0.00001 -3.13448 D89 3.12867 -0.00002 0.00041 -0.00068 -0.00027 3.12840 D90 -0.00917 -0.00002 0.00058 -0.00069 -0.00010 -0.00927 D91 -0.00627 0.00001 -0.00011 0.00048 0.00037 -0.00590 D92 3.13922 0.00001 0.00146 -0.00073 0.00073 3.13995 D93 3.13167 0.00000 -0.00028 0.00049 0.00021 3.13188 D94 -0.00602 0.00000 0.00129 -0.00072 0.00057 -0.00546 D95 0.00067 -0.00001 0.00021 -0.00049 -0.00029 0.00038 D96 -3.13650 -0.00001 0.00045 -0.00084 -0.00040 -3.13689 D97 3.13799 -0.00001 -0.00151 0.00083 -0.00068 3.13731 D98 0.00083 -0.00001 -0.00127 0.00048 -0.00079 0.00004 D99 3.12203 0.00008 0.00041 0.00419 0.00460 3.12663 D100 -0.01544 0.00008 0.00206 0.00291 0.00498 -0.01047 D101 0.00799 0.00000 0.00001 0.00000 0.00001 0.00800 D102 3.14003 0.00001 -0.00008 0.00025 0.00017 3.14020 D103 -3.13796 0.00001 -0.00023 0.00035 0.00012 -3.13784 D104 -0.00592 0.00001 -0.00032 0.00060 0.00027 -0.00564 D105 -1.05367 -0.00006 0.00052 -0.00435 -0.00383 -1.05750 D106 1.08284 -0.00007 -0.00024 -0.00354 -0.00378 1.07906 D107 -3.12724 -0.00005 0.00028 -0.00390 -0.00362 -3.13087 D108 -1.08936 0.00001 0.00063 0.00061 0.00124 -1.08812 D109 1.03320 0.00002 0.00022 0.00115 0.00137 1.03456 D110 3.10558 0.00002 0.00031 0.00103 0.00134 3.10692 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.026986 0.001800 NO RMS Displacement 0.005899 0.001200 NO Predicted change in Energy=-1.770751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055528 0.045792 0.018323 2 8 0 -0.151810 0.005236 1.444667 3 1 0 0.535136 0.589355 1.808669 4 6 0 1.244321 -0.661662 -0.474757 5 6 0 1.278042 -2.148097 -0.098702 6 8 0 1.397183 -2.342587 1.297054 7 1 0 0.694184 -1.806600 1.707476 8 1 0 0.385759 -2.644243 -0.516006 9 1 0 2.155531 -2.604663 -0.566184 10 1 0 2.099175 -0.164379 0.008004 11 8 0 1.396213 -0.603212 -1.902855 12 6 0 1.407699 0.703907 -2.488967 13 6 0 0.080959 1.334895 -2.091006 14 6 0 -0.023206 1.436077 -0.578512 15 8 0 -1.182202 2.248840 -0.438542 16 6 0 -1.128745 3.182044 -1.517426 17 8 0 -0.181663 2.664498 -2.492365 18 6 0 -2.499087 3.393367 -2.116181 19 6 0 -3.576701 2.540300 -1.843420 20 6 0 -4.814479 2.748968 -2.439094 21 6 0 -5.000129 3.818291 -3.327375 22 6 0 -3.931559 4.680499 -3.605981 23 6 0 -2.696339 4.461067 -2.994274 24 1 0 -1.871239 5.133853 -3.216538 25 1 0 -4.049203 5.516885 -4.285142 26 8 0 -6.250981 3.935770 -3.860112 27 6 0 -6.504462 5.009786 -4.751506 28 1 0 -6.347001 5.982686 -4.267679 29 1 0 -5.874501 4.948045 -5.648710 30 1 0 -7.552772 4.917263 -5.040906 31 1 0 -5.657315 2.097860 -2.229443 32 1 0 -3.440277 1.719941 -1.147845 33 1 0 -0.698682 4.133195 -1.174511 34 1 0 0.855913 1.975894 -0.191008 35 1 0 -0.702942 0.658033 -2.463985 36 8 0 2.464328 1.498896 -2.048840 37 6 0 3.739809 1.076642 -2.521463 38 1 0 3.990108 0.072042 -2.161467 39 1 0 3.771129 1.080319 -3.620323 40 1 0 4.467090 1.795463 -2.138932 41 1 0 1.480850 0.512441 -3.567148 42 1 0 -0.934843 -0.499850 -0.339404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430165 0.000000 3 H 1.962061 0.972413 0.000000 4 C 1.559881 2.465385 2.698522 0.000000 5 C 2.570069 3.010533 3.418131 1.533637 0.000000 6 O 3.074065 2.816637 3.098574 2.447078 1.414269 7 H 2.616612 2.016810 2.403359 2.525009 1.928675 8 H 2.777865 3.339605 3.985296 2.160893 1.102937 9 H 3.500763 4.022303 4.297367 2.148002 1.094066 10 H 2.164953 2.675762 2.501345 1.100511 2.149601 11 O 2.493929 3.737979 3.992378 1.437342 2.378151 12 C 2.976685 4.288786 4.386817 2.438957 3.723453 13 C 2.475820 3.784596 3.996195 2.819914 4.187304 14 C 1.513324 2.481351 2.593707 2.453140 3.843145 15 O 2.516255 3.105148 3.279192 3.789505 5.049886 16 C 3.653271 4.452022 4.533590 4.636019 6.017956 17 O 3.630026 4.751083 4.828966 4.143370 5.569689 18 C 4.661903 5.446906 5.698547 5.757659 7.003195 19 C 4.699714 5.382188 5.835335 5.947104 6.970913 20 C 5.999472 6.659741 7.164202 7.224962 8.159502 21 C 7.062189 7.798588 8.212438 8.197595 9.243243 22 C 7.045544 7.851983 8.124485 8.070500 9.277427 23 C 5.961902 6.784781 6.964255 6.936795 8.237784 24 H 6.296785 7.140447 7.189980 7.128259 8.524416 25 H 8.025093 8.854302 9.079166 8.984146 10.230238 26 O 8.279965 8.988307 9.454362 9.422132 10.384981 27 C 9.432987 10.187947 10.589242 10.511876 11.552109 28 H 9.653970 10.331563 10.647714 10.777837 11.900893 29 H 9.487244 10.368055 10.756121 10.436294 11.502899 30 H 10.273056 10.998405 11.448219 11.373784 12.342121 31 H 6.375222 6.941812 7.545090 7.637177 8.406389 32 H 3.952120 4.524970 5.081644 5.298164 6.190715 33 H 4.306200 4.919269 4.793795 5.220686 6.672287 34 H 2.144723 2.752169 2.454404 2.681059 4.146567 35 H 2.637392 4.000931 4.448946 3.080658 4.170518 36 O 3.568523 4.613003 4.407883 2.938396 4.302427 37 C 4.681640 5.658869 5.409013 3.665811 4.725358 38 H 4.595580 5.492191 5.288330 3.304945 4.066857 39 H 5.380827 6.496105 6.339294 4.394752 5.388874 40 H 5.307464 6.114027 5.700747 4.381002 5.466647 41 H 3.928590 5.295387 5.458910 3.316224 4.376038 42 H 1.094938 2.012751 2.821600 2.189351 2.769749 6 7 8 9 10 6 O 0.000000 7 H 0.974646 0.000000 8 H 2.097894 2.395964 0.000000 9 H 2.028653 2.818150 1.770925 0.000000 10 H 2.626601 2.749380 3.059429 2.507559 0.000000 11 O 3.642093 3.869816 2.666491 2.523699 2.082813 12 C 4.859546 4.941849 4.018339 3.899099 2.732566 13 C 5.170616 4.967243 4.290346 4.706277 3.275189 14 C 4.451242 4.031791 4.101240 4.590710 2.722124 15 O 5.544973 4.957097 5.138752 5.891795 4.097617 16 C 6.695009 6.213664 6.102637 6.721406 4.893357 17 O 6.474825 6.196490 5.693040 6.077558 4.410965 18 C 7.728665 7.201179 6.880090 7.748827 6.189808 19 C 7.644912 7.053003 6.659025 7.807718 6.554283 20 C 8.858187 8.263934 7.734822 8.986111 7.891418 21 C 10.013359 9.455914 8.869946 10.004098 8.796961 22 C 10.087565 9.576678 9.046493 9.968280 8.538353 23 C 9.025637 8.537315 8.131825 8.908468 7.307898 24 H 9.324819 8.888036 8.537312 9.117230 7.364314 25 H 11.072278 10.585113 10.023936 10.876071 9.407997 26 O 11.158339 10.592835 9.926024 11.148842 10.074653 27 C 12.372488 11.832247 11.135474 12.267527 11.110692 28 H 12.658941 12.081131 11.568449 12.638697 11.287415 29 H 12.420722 11.953507 11.098575 12.139064 11.032443 30 H 13.152066 12.600129 11.860496 13.071100 12.019760 31 H 9.050950 8.431232 7.870334 9.269343 8.383736 32 H 6.773676 6.138658 5.838141 7.096027 5.964242 33 H 7.241341 6.747375 6.895165 7.342705 5.262649 34 H 4.599628 4.235287 4.655356 4.776114 2.483158 35 H 5.249729 5.042564 3.985589 4.734733 3.826088 36 O 5.204883 5.307506 4.882175 4.374108 2.670286 37 C 5.635610 5.955908 5.395971 4.459266 3.260371 38 H 4.951269 5.418591 4.803861 3.615985 2.887582 39 H 6.444571 6.796126 5.913533 5.051436 4.184430 40 H 6.193043 6.481090 6.245169 5.213247 3.749311 41 H 5.640802 5.815363 4.524748 4.379191 3.690816 42 H 3.392936 2.924216 2.524599 3.745941 3.072214 11 12 13 14 15 11 O 0.000000 12 C 1.432556 0.000000 13 C 2.349798 1.522090 0.000000 14 C 2.815552 2.496678 1.519449 0.000000 15 O 4.114200 3.646732 2.271896 1.422480 0.000000 16 C 4.566413 3.676765 2.281301 2.269840 1.427486 17 O 3.676295 2.523887 1.413472 2.279684 2.322077 18 C 5.584936 4.757640 3.300693 3.510754 2.420454 19 C 5.883457 5.351011 3.859116 3.930220 2.791461 20 C 7.077948 6.549829 5.107453 5.304879 4.176813 21 C 7.905196 7.173742 5.789069 6.164491 5.038362 22 C 7.694374 6.750458 5.439532 5.913295 4.848154 23 C 6.602053 5.587014 4.278110 4.704478 3.703825 24 H 6.731710 5.559246 4.417010 4.903871 4.063906 25 H 8.531321 7.494584 6.273875 6.826475 5.804838 26 O 9.105646 8.424985 7.070202 7.470110 6.343926 27 C 10.101545 9.287732 7.996927 8.496585 7.385860 28 H 10.436656 9.548021 8.225481 8.618120 7.434987 29 H 9.884896 9.001507 7.821740 8.501675 7.513270 30 H 10.973027 10.225204 8.933594 9.419447 8.299782 31 H 7.560073 7.205893 5.790429 5.908191 4.822526 32 H 5.418369 5.131648 3.665640 3.475787 2.425231 33 H 5.229973 4.233751 3.046028 2.843576 2.079960 34 H 3.142313 2.683847 2.149750 1.102003 2.071156 35 H 2.512380 2.111288 1.100798 2.149977 2.619690 36 O 2.362423 1.393623 2.389377 2.890266 4.056188 37 C 2.949073 2.361932 3.693125 4.250239 5.471636 38 H 2.692795 2.678684 4.108675 4.524713 5.870240 39 H 3.379971 2.647160 4.002621 4.876080 6.002055 40 H 3.903801 3.267092 4.410506 4.767266 5.917041 41 H 2.005421 1.097490 2.194338 3.470912 4.460393 42 H 2.808715 3.399581 2.732445 2.153153 2.761578 16 17 18 19 20 16 C 0.000000 17 O 1.454415 0.000000 18 C 1.510299 2.458295 0.000000 19 C 2.551587 3.458733 1.401204 0.000000 20 C 3.823828 4.633891 2.424987 1.389412 0.000000 21 C 4.320688 5.024549 2.811185 2.421060 1.402483 22 C 3.803051 4.400695 2.434787 2.795173 2.423217 23 C 2.504862 3.131001 1.396402 2.406002 2.779572 24 H 2.692181 3.078442 2.152736 3.394197 3.867138 25 H 4.651969 5.129135 3.408311 3.878830 3.413928 26 O 5.682745 6.350077 4.172794 3.628520 2.343359 27 C 6.534390 7.112093 5.059721 4.809065 3.648916 28 H 6.529754 7.223122 5.112725 5.040001 4.018616 29 H 6.535172 6.898225 5.127300 5.055428 4.032520 30 H 7.529543 8.118081 6.034567 5.628766 4.355362 31 H 4.710666 5.511168 3.415490 2.161880 1.085481 32 H 2.759985 3.649451 2.150319 1.084170 2.148174 33 H 1.098742 2.039882 2.162301 3.356746 4.522725 34 H 2.674518 2.616674 4.119653 4.764145 6.148567 35 H 2.729086 2.073268 3.290768 3.490920 4.612739 36 O 4.003193 2.925169 5.313101 6.133576 7.395675 37 C 5.398483 4.230848 6.667480 7.492219 8.716610 38 H 6.024081 4.922804 7.289918 7.965554 9.206724 39 H 5.731334 4.405279 6.850419 7.699320 8.825664 40 H 5.798469 4.742472 7.147127 8.083605 9.335244 41 H 4.258887 2.924117 5.122981 5.715091 6.775376 42 H 3.870617 3.900721 4.556417 4.299301 5.478603 21 22 23 24 25 21 C 0.000000 22 C 1.401023 0.000000 23 C 2.414863 1.395745 0.000000 24 H 3.396019 2.145254 1.087582 0.000000 25 H 2.169517 1.083810 2.147402 2.456045 0.000000 26 O 1.364640 2.449270 3.696092 4.586037 2.743794 27 C 2.389734 2.835575 4.229746 4.882445 2.550087 28 H 2.717138 2.822746 4.155023 4.675239 2.344601 29 H 2.725705 2.831846 4.169400 4.687867 2.348321 30 H 3.264952 3.902339 5.289778 5.971184 3.633968 31 H 2.144115 3.397516 3.864853 4.952372 4.301356 32 H 3.403904 3.879264 3.387701 4.289076 4.962883 33 H 4.820419 4.082044 2.722072 2.558532 4.776675 34 H 6.893798 6.472774 5.162642 5.154017 7.304842 35 H 5.403563 5.282836 4.326420 4.686600 6.174344 36 O 7.920376 7.311269 6.025013 5.776986 7.973165 37 C 9.195251 8.544814 7.287104 6.959019 9.137561 38 H 9.809082 9.277785 8.041498 7.816041 9.939157 39 H 9.193328 8.502523 7.324585 6.959202 9.015692 40 H 9.753587 9.000720 7.691019 7.244342 9.538472 41 H 7.279370 6.831426 5.776568 5.719867 7.492761 42 H 6.640848 6.818126 5.895923 6.394791 7.840229 26 27 28 29 30 26 O 0.000000 27 C 1.418572 0.000000 28 H 2.089305 1.097914 0.000000 29 H 2.089383 1.098015 1.789130 0.000000 30 H 2.013023 1.091452 1.785185 1.785207 0.000000 31 H 2.527733 3.944334 4.440939 4.456693 4.409775 32 H 4.490695 5.761829 6.029378 6.050115 6.503184 33 H 6.170856 6.875346 6.700136 6.889960 7.908370 34 H 8.234766 9.174843 9.195411 9.160713 10.142935 35 H 6.593442 7.604482 7.966219 7.435839 8.467688 36 O 9.229067 10.003496 10.132479 9.715542 10.999090 37 C 10.477714 11.197669 11.351752 10.826005 12.190994 38 H 11.076719 11.883839 12.092463 11.543257 12.845443 39 H 10.423713 11.059297 11.261831 10.588288 12.040388 40 H 11.064376 11.727419 11.790206 11.366874 12.753202 41 H 8.460864 9.240888 9.575467 8.837911 10.157792 42 H 7.767332 8.991295 9.313757 9.070199 9.759417 31 32 33 34 35 31 H 0.000000 32 H 2.495583 0.000000 33 H 5.462922 3.652513 0.000000 34 H 6.825850 4.408889 2.835134 0.000000 35 H 5.164681 3.217589 3.706685 3.055030 0.000000 36 O 8.145702 5.977041 4.208160 2.503211 3.303180 37 C 9.456961 7.338549 5.554907 3.815302 4.462799 38 H 9.858060 7.678127 6.281067 4.162997 4.739159 39 H 9.584649 7.650271 5.939803 4.589198 4.640340 40 H 10.129324 7.969593 5.751547 4.107014 5.303644 41 H 7.433466 5.615031 4.856432 3.732366 2.450941 42 H 5.711575 3.443582 4.713627 3.059107 2.430702 36 37 38 39 40 36 O 0.000000 37 C 1.424262 0.000000 38 H 2.092033 1.096115 0.000000 39 H 2.086263 1.099312 1.786850 0.000000 40 H 2.026604 1.091774 1.788351 1.786144 0.000000 41 H 2.060481 2.552386 2.909685 2.360232 3.550151 42 H 4.297851 5.394356 5.282246 5.950423 6.139026 41 42 41 H 0.000000 42 H 4.156758 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.255611 -1.276831 -0.233620 2 8 0 -2.700791 -2.255473 -1.176725 3 1 0 -3.037285 -1.786804 -1.959481 4 6 0 -3.461525 -0.493191 0.370457 5 6 0 -4.422715 -1.405830 1.141980 6 8 0 -5.105416 -2.304049 0.289174 7 1 0 -4.420304 -2.746746 -0.244283 8 1 0 -3.862887 -1.926638 1.936852 9 1 0 -5.178520 -0.782023 1.628400 10 1 0 -4.014896 -0.036303 -0.463904 11 8 0 -3.048614 0.529328 1.292363 12 6 0 -2.145878 1.518497 0.783610 13 6 0 -0.927622 0.742441 0.303663 14 6 0 -1.320082 -0.229058 -0.796742 15 8 0 -0.041966 -0.653440 -1.254746 16 6 0 0.797984 0.497527 -1.168287 17 8 0 0.132710 1.456044 -0.299967 18 6 0 2.169760 0.126944 -0.656525 19 6 0 2.437881 -1.111110 -0.057602 20 6 0 3.705686 -1.402905 0.430240 21 6 0 4.735897 -0.456330 0.332159 22 6 0 4.481681 0.784101 -0.267485 23 6 0 3.204424 1.059155 -0.758465 24 1 0 3.014421 2.024755 -1.221444 25 1 0 5.260937 1.531667 -0.359942 26 8 0 5.942437 -0.838636 0.842400 27 6 0 7.028188 0.070157 0.755295 28 1 0 7.265584 0.317867 -0.287633 29 1 0 6.825200 0.996991 1.307935 30 1 0 7.881291 -0.438814 1.207434 31 1 0 3.925389 -2.361360 0.889983 32 1 0 1.647207 -1.849915 0.008936 33 1 0 0.864062 0.992550 -2.146969 34 1 0 -1.835821 0.322869 -1.599114 35 1 0 -0.563981 0.176043 1.174705 36 8 0 -2.677728 2.266498 -0.265110 37 6 0 -3.717786 3.155733 0.129938 38 1 0 -4.578404 2.612829 0.537440 39 1 0 -3.356936 3.870269 0.883405 40 1 0 -4.018714 3.700740 -0.766934 41 1 0 -1.929847 2.154455 1.651580 42 1 0 -1.753248 -1.850398 0.552218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6013282 0.1221110 0.1100242 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1908.9108996775 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000303 0.000023 0.000152 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12490048 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012856 -0.000059306 -0.000102793 2 8 0.000165393 0.000266714 -0.000127233 3 1 -0.000147272 -0.000085480 0.000004185 4 6 -0.000172192 -0.000030525 0.000281593 5 6 0.000262327 0.000218698 -0.000218640 6 8 -0.000165743 0.000180613 0.000219958 7 1 0.000057473 -0.000280728 0.000029529 8 1 -0.000114246 -0.000021184 0.000120050 9 1 0.000056556 -0.000148456 -0.000031745 10 1 0.000145877 -0.000050764 0.000100604 11 8 0.000106597 0.000004209 -0.000428191 12 6 -0.000314033 -0.000404239 0.000396754 13 6 -0.000051164 0.000005876 -0.000036963 14 6 0.000120968 0.000278376 0.000010015 15 8 0.000029200 -0.000222450 0.000265212 16 6 0.000303441 -0.000079385 -0.000649335 17 8 -0.000373731 -0.000057667 0.000358046 18 6 -0.000071568 0.000105660 0.000109644 19 6 -0.000022085 0.000121735 -0.000333295 20 6 0.000277043 0.000124436 -0.000049711 21 6 0.000051061 -0.000125376 0.000008388 22 6 0.000121068 -0.000141185 0.000171159 23 6 -0.000269804 -0.000126013 0.000049245 24 1 0.000087204 0.000082997 0.000020088 25 1 -0.000028948 0.000054414 -0.000055600 26 8 -0.000026434 0.000132470 0.000128030 27 6 -0.000011305 -0.000110125 -0.000073204 28 1 0.000001453 0.000088036 0.000087358 29 1 0.000071022 -0.000007353 -0.000053462 30 1 -0.000054424 -0.000024959 -0.000036883 31 1 -0.000071780 -0.000048186 0.000005322 32 1 -0.000007460 -0.000051176 0.000129239 33 1 -0.000019016 0.000101078 0.000032016 34 1 0.000050931 0.000074403 0.000071327 35 1 -0.000110661 0.000037771 -0.000160092 36 8 0.000288855 0.000186778 -0.000035717 37 6 -0.000183276 0.000030933 0.000044808 38 1 0.000022073 -0.000089684 0.000033655 39 1 0.000010379 0.000009895 -0.000093489 40 1 0.000064593 0.000049452 0.000036661 41 1 0.000013142 0.000117567 -0.000147677 42 1 -0.000104371 -0.000107871 -0.000078856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649335 RMS 0.000159303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396602 RMS 0.000082563 Search for a local minimum. Step number 10 out of a maximum of 243 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= -1.93D-05 DEPred=-1.77D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 2.6730D+00 1.1903D-01 Trust test= 1.09D+00 RLast= 3.97D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.00420 0.00499 0.00771 0.01080 Eigenvalues --- 0.01187 0.01394 0.01419 0.01469 0.01479 Eigenvalues --- 0.01882 0.01951 0.02208 0.02650 0.02793 Eigenvalues --- 0.02813 0.02815 0.02826 0.02836 0.02845 Eigenvalues --- 0.02846 0.02849 0.03192 0.04342 0.04559 Eigenvalues --- 0.04714 0.04779 0.05143 0.05248 0.05703 Eigenvalues --- 0.06017 0.06225 0.06438 0.06482 0.06714 Eigenvalues --- 0.07015 0.07650 0.07792 0.07920 0.08904 Eigenvalues --- 0.09681 0.10042 0.10126 0.10610 0.10658 Eigenvalues --- 0.11251 0.11837 0.14316 0.14757 0.15604 Eigenvalues --- 0.15852 0.15969 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16032 Eigenvalues --- 0.16121 0.16246 0.17270 0.18523 0.19124 Eigenvalues --- 0.19790 0.20421 0.21258 0.22014 0.22866 Eigenvalues --- 0.23446 0.23900 0.24835 0.24986 0.25010 Eigenvalues --- 0.25095 0.25197 0.27353 0.28415 0.29175 Eigenvalues --- 0.30646 0.30990 0.31380 0.31468 0.31490 Eigenvalues --- 0.31676 0.31820 0.31921 0.31941 0.31968 Eigenvalues --- 0.31994 0.32025 0.32053 0.32057 0.32304 Eigenvalues --- 0.33238 0.33294 0.33448 0.33492 0.33759 Eigenvalues --- 0.36325 0.36712 0.37838 0.39787 0.41753 Eigenvalues --- 0.42538 0.43032 0.43127 0.43217 0.44080 Eigenvalues --- 0.46353 0.49917 0.50282 0.50370 0.55185 Eigenvalues --- 0.55800 0.56460 0.56531 0.59042 0.59230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.82084339D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75764 -1.47001 -0.27713 -0.01050 Iteration 1 RMS(Cart)= 0.01792480 RMS(Int)= 0.00011640 Iteration 2 RMS(Cart)= 0.00018734 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70262 -0.00013 0.00045 -0.00083 -0.00037 2.70225 R2 2.94775 0.00006 -0.00182 0.00087 -0.00095 2.94679 R3 2.85977 0.00001 0.00116 -0.00062 0.00053 2.86030 R4 2.06913 0.00016 0.00034 0.00015 0.00049 2.06963 R5 1.83759 -0.00015 -0.00068 0.00015 -0.00053 1.83706 R6 2.89815 0.00008 -0.00068 0.00036 -0.00033 2.89783 R7 2.07966 0.00013 -0.00069 0.00079 0.00010 2.07976 R8 2.71618 0.00034 0.00370 -0.00090 0.00280 2.71898 R9 2.67258 0.00025 -0.00016 0.00072 0.00055 2.67313 R10 2.08425 0.00006 -0.00020 0.00030 0.00010 2.08435 R11 2.06748 0.00012 0.00020 0.00009 0.00029 2.06777 R12 1.84181 -0.00018 -0.00063 0.00002 -0.00061 1.84121 R13 2.70714 0.00000 -0.00280 0.00153 -0.00127 2.70587 R14 2.87633 0.00002 -0.00252 0.00182 -0.00070 2.87564 R15 2.63357 0.00026 0.00344 -0.00132 0.00211 2.63568 R16 2.07396 0.00013 0.00010 0.00029 0.00039 2.07434 R17 2.87134 -0.00003 -0.00093 0.00027 -0.00066 2.87069 R18 2.67108 -0.00006 0.00227 -0.00140 0.00088 2.67195 R19 2.08021 0.00011 0.00018 0.00009 0.00027 2.08048 R20 2.68810 -0.00010 0.00076 -0.00074 0.00002 2.68812 R21 2.08248 0.00010 -0.00001 0.00016 0.00015 2.08264 R22 2.69756 0.00022 0.00320 -0.00104 0.00216 2.69972 R23 2.74845 -0.00040 -0.00281 0.00044 -0.00236 2.74608 R24 2.85405 -0.00007 -0.00053 0.00004 -0.00049 2.85356 R25 2.07632 0.00009 0.00013 0.00017 0.00030 2.07662 R26 2.64789 -0.00015 -0.00054 0.00002 -0.00052 2.64737 R27 2.63882 -0.00014 0.00036 -0.00049 -0.00012 2.63869 R28 2.62561 -0.00018 0.00056 -0.00073 -0.00016 2.62544 R29 2.04878 0.00012 0.00014 0.00023 0.00037 2.04916 R30 2.65031 -0.00015 -0.00062 0.00008 -0.00054 2.64977 R31 2.05126 0.00009 0.00011 0.00013 0.00024 2.05150 R32 2.64755 -0.00010 0.00022 -0.00033 -0.00011 2.64744 R33 2.57880 0.00000 0.00004 -0.00007 -0.00002 2.57877 R34 2.63757 -0.00018 -0.00030 -0.00018 -0.00049 2.63709 R35 2.04810 0.00008 0.00014 0.00010 0.00024 2.04834 R36 2.05523 0.00011 0.00020 0.00017 0.00037 2.05560 R37 2.68071 0.00001 -0.00012 0.00009 -0.00003 2.68068 R38 2.07476 0.00012 0.00020 0.00018 0.00039 2.07514 R39 2.07495 0.00008 0.00008 0.00014 0.00022 2.07517 R40 2.06254 0.00006 0.00015 0.00004 0.00019 2.06274 R41 2.69146 -0.00009 -0.00080 0.00023 -0.00057 2.69089 R42 2.07136 0.00010 0.00034 0.00003 0.00037 2.07173 R43 2.07740 0.00009 0.00031 0.00006 0.00037 2.07777 R44 2.06315 0.00009 0.00031 0.00004 0.00034 2.06350 A1 1.93745 0.00002 -0.00115 0.00124 0.00009 1.93754 A2 2.00515 -0.00019 0.00091 -0.00122 -0.00030 2.00484 A3 1.83138 0.00005 0.00166 -0.00142 0.00024 1.83161 A4 1.84855 0.00012 -0.00068 0.00083 0.00014 1.84869 A5 1.91763 -0.00003 0.00121 -0.00113 0.00008 1.91771 A6 1.92423 0.00003 -0.00192 0.00167 -0.00025 1.92398 A7 1.88466 0.00012 0.00186 -0.00095 0.00091 1.88557 A8 1.96101 0.00013 0.00236 -0.00144 0.00092 1.96193 A9 1.87936 0.00004 0.00052 0.00080 0.00132 1.88068 A10 1.96458 -0.00014 -0.00076 -0.00068 -0.00145 1.96313 A11 1.88948 -0.00012 0.00065 -0.00147 -0.00082 1.88866 A12 1.85534 0.00005 -0.00085 0.00132 0.00047 1.85581 A13 1.91281 0.00004 -0.00197 0.00147 -0.00049 1.91232 A14 1.95750 0.00023 -0.00049 0.00050 0.00001 1.95751 A15 1.90227 0.00001 0.00071 -0.00030 0.00041 1.90268 A16 1.89371 0.00001 -0.00120 0.00175 0.00055 1.89426 A17 1.96026 -0.00019 0.00020 -0.00156 -0.00136 1.95890 A18 1.87207 -0.00008 0.00032 -0.00015 0.00017 1.87225 A19 1.87493 0.00001 0.00043 -0.00014 0.00029 1.87522 A20 1.85375 0.00024 0.00072 0.00063 0.00136 1.85511 A21 2.03136 -0.00010 -0.00374 0.00213 -0.00162 2.02974 A22 1.83827 0.00013 0.00107 0.00077 0.00184 1.84011 A23 1.97944 -0.00002 -0.00046 0.00043 -0.00003 1.97941 A24 1.81655 0.00001 0.00238 -0.00068 0.00169 1.81825 A25 1.91966 0.00001 -0.00128 0.00060 -0.00068 1.91898 A26 1.96847 -0.00009 0.00004 -0.00068 -0.00065 1.96782 A27 1.93825 -0.00004 -0.00144 -0.00044 -0.00188 1.93637 A28 1.92583 -0.00006 0.00281 -0.00222 0.00059 1.92642 A29 2.06879 0.00009 -0.00027 0.00063 0.00035 2.06915 A30 1.85171 -0.00002 0.00167 -0.00073 0.00095 1.85266 A31 1.77959 -0.00006 -0.00017 -0.00031 -0.00048 1.77911 A32 1.90647 0.00011 -0.00240 0.00249 0.00009 1.90656 A33 1.92824 -0.00005 -0.00196 0.00039 -0.00157 1.92667 A34 1.91014 -0.00004 -0.00252 0.00078 -0.00175 1.90839 A35 2.05862 -0.00002 0.00003 -0.00012 -0.00009 2.05853 A36 1.90539 -0.00001 0.00079 -0.00024 0.00056 1.90594 A37 1.76385 -0.00001 -0.00090 0.00075 -0.00015 1.76370 A38 1.90494 0.00008 0.00262 -0.00115 0.00147 1.90641 A39 1.91293 -0.00000 0.00011 -0.00007 0.00004 1.91296 A40 1.84278 -0.00006 -0.00144 0.00027 -0.00117 1.84161 A41 1.87380 -0.00004 0.00010 -0.00026 -0.00016 1.87364 A42 1.93599 0.00006 -0.00122 0.00073 -0.00049 1.93550 A43 1.92272 -0.00003 -0.00118 0.00038 -0.00080 1.92191 A44 1.95506 -0.00001 0.00156 -0.00069 0.00087 1.95593 A45 1.83628 0.00009 0.00150 0.00021 0.00171 1.83798 A46 1.93665 -0.00006 -0.00062 -0.00039 -0.00102 1.93563 A47 1.83939 0.00012 -0.00006 0.00075 0.00069 1.84008 A48 2.13582 0.00003 0.00053 -0.00025 0.00028 2.13610 A49 2.07653 -0.00001 -0.00011 0.00010 -0.00001 2.07652 A50 2.07062 -0.00002 -0.00045 0.00012 -0.00033 2.07029 A51 2.10626 0.00001 0.00026 -0.00009 0.00017 2.10643 A52 2.08149 -0.00000 0.00091 -0.00057 0.00035 2.08184 A53 2.09532 -0.00001 -0.00118 0.00064 -0.00054 2.09478 A54 2.09899 0.00003 0.00010 0.00002 0.00012 2.09911 A55 2.11628 -0.00000 -0.00113 0.00075 -0.00038 2.11590 A56 2.06791 -0.00003 0.00103 -0.00077 0.00026 2.06817 A57 2.08772 -0.00004 -0.00026 0.00004 -0.00022 2.08750 A58 2.01998 0.00005 0.00044 -0.00008 0.00036 2.02033 A59 2.17548 -0.00002 -0.00018 0.00004 -0.00014 2.17534 A60 2.08413 0.00000 0.00014 -0.00010 0.00004 2.08417 A61 2.11384 -0.00003 0.00007 -0.00024 -0.00017 2.11367 A62 2.08521 0.00002 -0.00021 0.00033 0.00013 2.08534 A63 2.11860 0.00002 0.00022 -0.00000 0.00021 2.11881 A64 2.08787 -0.00003 -0.00002 -0.00020 -0.00023 2.08764 A65 2.07668 0.00001 -0.00019 0.00021 0.00002 2.07670 A66 2.06494 0.00001 0.00006 -0.00003 0.00003 2.06496 A67 1.94804 -0.00005 0.00013 -0.00031 -0.00018 1.94787 A68 1.94804 -0.00002 -0.00010 -0.00005 -0.00015 1.94790 A69 1.84841 0.00001 -0.00003 0.00008 0.00005 1.84845 A70 1.90459 0.00003 0.00022 -0.00006 0.00016 1.90475 A71 1.90680 0.00002 -0.00052 0.00046 -0.00007 1.90673 A72 1.90670 0.00001 0.00028 -0.00009 0.00019 1.90689 A73 1.98785 -0.00006 -0.00102 0.00033 -0.00069 1.98716 A74 1.94683 -0.00000 0.00054 -0.00026 0.00028 1.94711 A75 1.93502 0.00001 0.00043 -0.00012 0.00031 1.93533 A76 1.85990 0.00000 0.00039 -0.00018 0.00021 1.86012 A77 1.90165 0.00000 -0.00023 0.00009 -0.00014 1.90151 A78 1.91372 -0.00001 -0.00067 0.00028 -0.00039 1.91333 A79 1.90609 -0.00001 -0.00050 0.00021 -0.00029 1.90581 D1 1.21584 0.00003 0.00608 -0.00059 0.00548 1.22133 D2 -0.88078 -0.00001 0.00719 -0.00176 0.00544 -0.87534 D3 -2.99676 0.00003 0.00789 -0.00212 0.00576 -2.99100 D4 1.08001 0.00003 -0.00656 0.00215 -0.00441 1.07560 D5 -0.99907 0.00008 -0.00909 0.00429 -0.00480 -1.00387 D6 -3.10927 0.00009 -0.00651 0.00233 -0.00417 -3.11344 D7 -3.01581 -0.00010 -0.00660 0.00197 -0.00463 -3.02044 D8 1.18830 -0.00006 -0.00914 0.00412 -0.00502 1.18328 D9 -0.92190 -0.00004 -0.00656 0.00216 -0.00440 -0.92629 D10 -0.93779 -0.00002 -0.00863 0.00383 -0.00480 -0.94259 D11 -3.01687 0.00003 -0.01117 0.00598 -0.00519 -3.02205 D12 1.15612 0.00004 -0.00858 0.00402 -0.00456 1.15156 D13 3.14074 0.00010 -0.00023 0.00330 0.00307 -3.13938 D14 -1.14083 0.00005 -0.00327 0.00478 0.00151 -1.13931 D15 1.05678 0.00003 -0.00238 0.00438 0.00199 1.05877 D16 0.99569 0.00011 0.00115 0.00189 0.00304 0.99872 D17 2.99731 0.00006 -0.00188 0.00337 0.00148 2.99879 D18 -1.08827 0.00003 -0.00100 0.00296 0.00196 -1.08631 D19 -1.07798 0.00006 0.00112 0.00187 0.00299 -1.07499 D20 0.92365 0.00001 -0.00191 0.00335 0.00143 0.92508 D21 3.12125 -0.00001 -0.00103 0.00294 0.00191 3.12316 D22 -1.18432 0.00000 -0.00701 0.00099 -0.00602 -1.19034 D23 0.99751 -0.00007 -0.00658 -0.00088 -0.00746 0.99005 D24 3.03410 -0.00005 -0.00634 -0.00025 -0.00659 3.02752 D25 0.88882 0.00005 -0.00453 0.00016 -0.00437 0.88446 D26 3.07065 -0.00003 -0.00410 -0.00171 -0.00581 3.06484 D27 -1.17594 0.00000 -0.00386 -0.00108 -0.00494 -1.18088 D28 2.94265 0.00006 -0.00695 0.00183 -0.00511 2.93754 D29 -1.15871 -0.00002 -0.00652 -0.00004 -0.00655 -1.16526 D30 0.87789 0.00001 -0.00627 0.00059 -0.00568 0.87221 D31 0.99801 -0.00007 0.00514 -0.00378 0.00135 0.99937 D32 -3.13119 0.00005 0.00703 -0.00510 0.00193 -3.12926 D33 -1.09291 -0.00005 0.00633 -0.00536 0.00097 -1.09195 D34 0.90274 0.00009 0.01622 -0.00316 0.01306 0.91580 D35 -1.24677 0.00005 0.01550 -0.00197 0.01353 -1.23324 D36 2.98027 0.00019 0.01466 -0.00082 0.01384 2.99412 D37 -1.01954 -0.00004 -0.00053 0.00157 0.00104 -1.01850 D38 1.08052 0.00005 -0.00166 0.00307 0.00141 1.08193 D39 -3.09411 -0.00000 -0.00211 0.00231 0.00020 -3.09391 D40 1.06400 0.00007 0.00029 -0.00102 -0.00073 1.06327 D41 3.10514 0.00001 0.00211 -0.00276 -0.00065 3.10449 D42 -0.99906 -0.00002 0.00070 -0.00240 -0.00170 -1.00076 D43 -1.07499 0.00001 0.00090 -0.00233 -0.00143 -1.07642 D44 0.96616 -0.00005 0.00272 -0.00408 -0.00135 0.96481 D45 -3.13804 -0.00008 0.00132 -0.00371 -0.00240 -3.14044 D46 3.03404 0.00012 0.00373 -0.00171 0.00202 3.03606 D47 -1.20800 0.00005 0.00555 -0.00345 0.00210 -1.20590 D48 0.97098 0.00003 0.00414 -0.00309 0.00105 0.97203 D49 1.21974 -0.00007 0.00002 -0.00090 -0.00088 1.21886 D50 -3.01017 0.00010 0.00020 0.00075 0.00096 -3.00921 D51 -0.81869 -0.00004 -0.00173 -0.00001 -0.00173 -0.82042 D52 -1.13301 0.00003 0.00190 -0.00132 0.00058 -1.13243 D53 2.96621 0.00007 0.00361 -0.00199 0.00163 2.96783 D54 0.95122 0.00005 0.00292 -0.00183 0.00109 0.95232 D55 2.93675 -0.00001 0.00081 -0.00067 0.00014 2.93689 D56 0.75278 0.00004 0.00252 -0.00134 0.00118 0.75396 D57 -1.26220 0.00001 0.00183 -0.00119 0.00065 -1.26155 D58 0.89616 0.00004 0.00413 -0.00200 0.00212 0.89829 D59 -1.28781 0.00008 0.00584 -0.00267 0.00317 -1.28464 D60 2.98040 0.00005 0.00515 -0.00251 0.00264 2.98303 D61 -2.69406 0.00003 -0.00378 0.00368 -0.00010 -2.69416 D62 -0.57680 -0.00004 -0.00049 0.00098 0.00049 -0.57631 D63 1.44799 0.00004 -0.00415 0.00384 -0.00031 1.44769 D64 -2.71194 0.00002 0.00013 -0.00032 -0.00018 -2.71213 D65 -0.63172 -0.00004 -0.00364 0.00112 -0.00252 -0.63423 D66 1.37731 0.00004 -0.00109 0.00017 -0.00092 1.37640 D67 0.29367 0.00004 0.00356 -0.00071 0.00285 0.29651 D68 2.43493 0.00004 0.00480 -0.00127 0.00352 2.43845 D69 -1.69700 -0.00003 0.00233 -0.00101 0.00133 -1.69567 D70 0.20052 0.00000 -0.00221 0.00003 -0.00218 0.19833 D71 -1.92890 -0.00003 -0.00173 -0.00028 -0.00201 -1.93091 D72 2.24848 -0.00000 -0.00279 0.00045 -0.00234 2.24615 D73 -0.24593 -0.00009 -0.02328 -0.00632 -0.02960 -0.27552 D74 2.91815 -0.00006 -0.02139 -0.00525 -0.02664 2.89151 D75 1.84753 -0.00010 -0.02293 -0.00661 -0.02954 1.81798 D76 -1.27159 -0.00008 -0.02105 -0.00554 -0.02659 -1.29817 D77 -2.38914 -0.00005 -0.02046 -0.00705 -0.02751 -2.41665 D78 0.77493 -0.00002 -0.01858 -0.00597 -0.02455 0.75038 D79 -3.11421 0.00003 0.00158 0.00147 0.00306 -3.11115 D80 0.04364 0.00005 0.00189 0.00237 0.00426 0.04791 D81 0.00498 0.00001 -0.00029 0.00041 0.00011 0.00509 D82 -3.12035 0.00003 0.00002 0.00130 0.00132 -3.11904 D83 3.10933 -0.00003 -0.00138 -0.00145 -0.00283 3.10649 D84 -0.02281 -0.00004 -0.00172 -0.00177 -0.00348 -0.02630 D85 -0.01064 -0.00001 0.00042 -0.00041 0.00001 -0.01063 D86 3.14041 -0.00001 0.00009 -0.00073 -0.00064 3.13977 D87 0.00320 -0.00000 -0.00037 0.00017 -0.00020 0.00300 D88 -3.13448 0.00000 0.00010 0.00007 0.00018 -3.13430 D89 3.12840 -0.00002 -0.00066 -0.00075 -0.00141 3.12699 D90 -0.00927 -0.00002 -0.00019 -0.00084 -0.00103 -0.01031 D91 -0.00590 -0.00000 0.00091 -0.00074 0.00017 -0.00573 D92 3.13995 -0.00000 0.00150 -0.00066 0.00083 3.14078 D93 3.13188 -0.00000 0.00045 -0.00065 -0.00020 3.13168 D94 -0.00546 -0.00000 0.00104 -0.00057 0.00047 -0.00499 D95 0.00038 0.00000 -0.00078 0.00073 -0.00005 0.00033 D96 -3.13689 0.00000 -0.00106 0.00103 -0.00002 -3.13691 D97 3.13731 0.00000 -0.00142 0.00065 -0.00078 3.13654 D98 0.00004 0.00000 -0.00170 0.00095 -0.00075 -0.00071 D99 3.12663 0.00006 0.00793 -0.00072 0.00721 3.13384 D100 -0.01047 0.00006 0.00855 -0.00064 0.00791 -0.00256 D101 0.00800 0.00000 0.00012 -0.00016 -0.00004 0.00796 D102 3.14020 0.00001 0.00045 0.00016 0.00061 3.14081 D103 -3.13784 0.00000 0.00039 -0.00045 -0.00006 -3.13791 D104 -0.00564 0.00001 0.00072 -0.00014 0.00058 -0.00506 D105 -1.05750 -0.00004 -0.00579 -0.00127 -0.00706 -1.06456 D106 1.07906 -0.00005 -0.00549 -0.00161 -0.00709 1.07197 D107 -3.13087 -0.00005 -0.00522 -0.00170 -0.00691 -3.13778 D108 -1.08812 0.00001 0.00162 0.00041 0.00203 -1.08609 D109 1.03456 0.00002 0.00200 0.00026 0.00226 1.03682 D110 3.10692 0.00002 0.00187 0.00034 0.00221 3.10913 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.087969 0.001800 NO RMS Displacement 0.017942 0.001200 NO Predicted change in Energy=-1.419170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054729 0.047574 0.021020 2 8 0 -0.152842 0.011705 1.447168 3 1 0 0.529275 0.601281 1.810702 4 6 0 1.246064 -0.659889 -0.467945 5 6 0 1.284972 -2.143535 -0.082210 6 8 0 1.413962 -2.328489 1.314263 7 1 0 0.705888 -1.801118 1.726354 8 1 0 0.390104 -2.644129 -0.488668 9 1 0 2.159728 -2.602437 -0.552874 10 1 0 2.101028 -0.157768 0.009707 11 8 0 1.395265 -0.609673 -1.898128 12 6 0 1.403825 0.694309 -2.489611 13 6 0 0.078704 1.327984 -2.091933 14 6 0 -0.023172 1.436325 -0.580128 15 8 0 -1.182657 2.248808 -0.442468 16 6 0 -1.128272 3.179033 -1.525383 17 8 0 -0.184215 2.656388 -2.498669 18 6 0 -2.499008 3.391635 -2.122126 19 6 0 -3.569238 2.522857 -1.872257 20 6 0 -4.806491 2.732040 -2.468637 21 6 0 -4.999193 3.817943 -3.334567 22 6 0 -3.937977 4.696113 -3.590197 23 6 0 -2.703381 4.475685 -2.978176 24 1 0 -1.883995 5.161438 -3.182160 25 1 0 -4.061184 5.545681 -4.251989 26 8 0 -6.249135 3.935346 -3.869420 27 6 0 -6.506763 5.020696 -4.745742 28 1 0 -6.363803 5.987447 -4.244924 29 1 0 -5.868544 4.979917 -5.638437 30 1 0 -7.551695 4.921741 -5.045434 31 1 0 -5.643655 2.068268 -2.275994 32 1 0 -3.428447 1.689667 -1.192678 33 1 0 -0.696978 4.130677 -1.184883 34 1 0 0.855869 1.978131 -0.195001 35 1 0 -0.707335 0.651167 -2.460898 36 8 0 2.462159 1.492577 -2.056022 37 6 0 3.735819 1.067903 -2.530470 38 1 0 3.986583 0.064100 -2.167981 39 1 0 3.764711 1.068145 -3.629598 40 1 0 4.464954 1.787273 -2.152009 41 1 0 1.474844 0.500082 -3.567650 42 1 0 -0.933283 -0.500038 -0.336367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429969 0.000000 3 H 1.962298 0.972132 0.000000 4 C 1.559376 2.464881 2.701216 0.000000 5 C 2.570295 3.008549 3.418802 1.533464 0.000000 6 O 3.078182 2.819405 3.100431 2.447178 1.414561 7 H 2.627615 2.025262 2.410358 2.531627 1.929635 8 H 2.775414 3.331022 3.979844 2.161088 1.102992 9 H 3.500819 4.022672 4.302171 2.148369 1.094218 10 H 2.165544 2.678609 2.508016 1.100564 2.148876 11 O 2.493509 3.738149 3.996469 1.438822 2.379592 12 C 2.974713 4.288053 4.389326 2.438417 3.723314 13 C 2.474233 3.783047 3.995206 2.819878 4.188737 14 C 1.513606 2.481187 2.592020 2.453092 3.843769 15 O 2.516441 3.104171 3.274421 3.789440 5.050907 16 C 3.653750 4.451909 4.530092 4.636051 6.019654 17 O 3.629258 4.750260 4.827340 4.143336 5.571090 18 C 4.663724 5.446860 5.694182 5.759925 7.008415 19 C 4.697158 5.384815 5.835619 5.940463 6.967269 20 C 5.998666 6.662597 7.164027 7.220899 8.159178 21 C 7.065647 7.799972 8.208817 8.201935 9.252448 22 C 7.051909 7.851495 8.117493 8.081429 9.293328 23 C 5.968140 6.783512 6.956610 6.947913 8.252736 24 H 6.305409 7.137740 7.179664 7.145074 8.544863 25 H 8.033646 8.853272 9.070591 8.999721 10.251463 26 O 8.283777 8.990320 9.451276 9.426782 10.395120 27 C 9.438363 10.188937 10.584140 10.520215 11.566584 28 H 9.658405 10.328865 10.639357 10.787156 11.914060 29 H 9.495152 10.371027 10.751476 10.447922 11.523369 30 H 10.277692 11.000243 11.444433 11.380183 12.354691 31 H 6.371465 6.945532 7.547066 7.627589 8.399872 32 H 3.943540 4.529231 5.086103 5.281733 6.175994 33 H 4.305626 4.918304 4.788931 5.219093 6.671563 34 H 2.145438 2.753371 2.454634 2.680654 4.145478 35 H 2.636311 3.998669 4.447275 3.083261 4.175860 36 O 3.568874 4.615577 4.413842 2.938365 4.301513 37 C 4.681819 5.662053 5.417142 3.665809 4.723766 38 H 4.596107 5.496080 5.298250 3.305257 4.064824 39 H 5.381143 6.498988 6.346878 4.396105 5.389616 40 H 5.308121 6.118069 5.709573 4.380175 5.463297 41 H 3.927202 5.294930 5.461777 3.317536 4.378705 42 H 1.095199 2.012950 2.821682 2.189159 2.772424 6 7 8 9 10 6 O 0.000000 7 H 0.974324 0.000000 8 H 2.097254 2.390964 0.000000 9 H 2.029142 2.819688 1.771279 0.000000 10 H 2.624111 2.755701 3.059024 2.509253 0.000000 11 O 3.643369 3.877067 2.671317 2.522940 2.083784 12 C 4.858691 4.948599 4.022011 3.897548 2.731066 13 C 5.172513 4.976340 4.294777 4.706122 3.273247 14 C 4.452853 4.041339 4.102348 4.591013 2.720527 15 O 5.547989 4.967121 5.139702 5.892225 4.096176 16 C 6.697712 6.224133 6.106509 6.721764 4.890718 17 O 6.476235 6.205840 5.697843 6.077453 4.408374 18 C 7.735627 7.214349 6.888076 7.752114 6.188966 19 C 7.649951 7.065653 6.654957 7.799389 6.548241 20 C 8.866415 8.278514 7.734860 8.980813 7.887141 21 C 10.025907 9.472841 8.882682 10.010457 8.797931 22 C 10.101584 9.594019 9.068126 9.983795 8.543363 23 C 9.037385 8.553009 8.152241 8.923661 7.312911 24 H 9.337738 8.903830 8.564654 9.140164 7.373085 25 H 11.088866 10.603820 10.052340 10.898396 9.416169 26 O 11.172701 10.610940 9.939742 11.155764 10.076032 27 C 12.388384 11.851054 11.155222 12.280080 11.114173 28 H 12.670951 12.095389 11.585717 12.651796 11.292428 29 H 12.441372 11.976884 11.127303 12.157640 11.036822 30 H 13.167937 12.619097 11.877654 13.080829 12.022101 31 H 9.057117 8.444384 7.861772 9.256210 8.376143 32 H 6.773423 6.148093 5.818827 7.075253 5.952633 33 H 7.240347 6.754962 6.896698 7.341323 5.258007 34 H 4.597426 4.242266 4.654940 4.775954 2.480805 35 H 5.256433 5.054105 3.994125 4.737779 3.826901 36 O 5.201739 5.314064 4.884910 4.372650 2.668575 37 C 5.631028 5.960898 5.398327 4.457168 3.259956 38 H 4.946604 5.422899 4.805128 3.613363 2.889095 39 H 6.442430 6.802594 5.918985 5.051275 4.185122 40 H 6.185718 6.484507 6.245673 5.209689 3.747579 41 H 5.642482 5.823512 4.532422 4.379905 3.690848 42 H 3.402553 2.938453 2.524217 3.746154 3.073102 11 12 13 14 15 11 O 0.000000 12 C 1.431885 0.000000 13 C 2.350619 1.521722 0.000000 14 C 2.816948 2.496604 1.519102 0.000000 15 O 4.115281 3.646526 2.271494 1.422492 0.000000 16 C 4.567436 3.676289 2.281261 2.269754 1.428629 17 O 3.677303 2.524223 1.413936 2.279317 2.321847 18 C 5.588023 4.758436 3.302145 3.511518 2.420761 19 C 5.870239 5.334423 3.844926 3.927433 2.795562 20 C 7.067835 6.536115 5.096902 5.303346 4.179838 21 C 7.909250 7.174237 5.790429 6.166021 5.039084 22 C 7.710896 6.764655 5.451863 5.917130 4.846575 23 C 6.620140 5.604162 4.293418 4.708700 3.701540 24 H 6.760769 5.589689 4.442538 4.910163 4.059705 25 H 8.555809 7.517187 6.292335 6.831904 5.802391 26 O 9.109338 8.424724 7.071021 7.471757 6.344888 27 C 10.111973 9.294360 8.002949 8.499235 7.385637 28 H 10.451439 9.562138 8.237224 8.622473 7.435077 29 H 9.899311 9.009378 7.828414 8.503641 7.510965 30 H 10.979533 10.227645 8.936511 9.421556 8.300392 31 H 7.540593 7.183339 5.772979 5.904671 4.826480 32 H 5.390067 5.101335 3.638623 3.469192 2.432905 33 H 5.230402 4.233710 3.046228 2.842406 2.080504 34 H 3.144570 2.685831 2.150588 1.102085 2.071254 35 H 2.515423 2.111796 1.100943 2.149848 2.617718 36 O 2.362763 1.394741 2.389401 2.891072 4.057108 37 C 2.948273 2.362084 3.692486 4.250833 5.472266 38 H 2.691044 2.677919 4.107883 4.525750 5.871234 39 H 3.380434 2.648227 4.002321 4.876769 6.002351 40 H 3.902922 3.267883 4.410641 4.768360 5.918704 41 H 2.006288 1.097696 2.193711 3.470719 4.459497 42 H 2.805931 3.394848 2.729065 2.153421 2.762173 16 17 18 19 20 16 C 0.000000 17 O 1.453164 0.000000 18 C 1.510039 2.457771 0.000000 19 C 2.551313 3.445083 1.400928 0.000000 20 C 3.823457 4.622992 2.424791 1.389324 0.000000 21 C 4.320345 5.023141 2.811170 2.420820 1.402197 22 C 3.802555 4.409380 2.434651 2.794696 2.422766 23 C 2.504572 3.144195 1.396336 2.405473 2.779029 24 H 2.691832 3.103496 2.152700 3.393818 3.866792 25 H 4.651599 5.143251 3.408317 3.878479 3.413562 26 O 5.682407 6.348066 4.172782 3.628448 2.343365 27 C 6.533804 7.114344 5.059575 4.808863 3.648846 28 H 6.534055 7.234132 5.116752 5.044059 4.022200 29 H 6.529210 6.896994 5.122583 5.050552 4.028467 30 H 7.529153 8.117733 6.034616 5.628824 4.355550 31 H 4.710190 5.495539 3.415227 2.161680 1.085609 32 H 2.760381 3.628388 2.150447 1.084368 2.147933 33 H 1.098900 2.040217 2.161463 3.362654 4.526843 34 H 2.673742 2.617001 4.119102 4.763557 6.148180 35 H 2.728091 2.072678 3.291660 3.469900 4.597083 36 O 4.002112 2.924669 5.312623 6.121519 7.385106 37 C 5.396893 4.229771 6.666300 7.477566 8.703117 38 H 6.023079 4.921876 7.289546 7.951312 9.193826 39 H 5.729297 4.404036 6.848741 7.680575 8.808058 40 H 5.797744 4.742395 7.146443 8.072645 9.324834 41 H 4.257210 2.923157 5.122706 5.692867 6.756081 42 H 3.871349 3.898676 4.559117 4.294778 5.476737 21 22 23 24 25 21 C 0.000000 22 C 1.400967 0.000000 23 C 2.414620 1.395488 0.000000 24 H 3.395978 2.145196 1.087778 0.000000 25 H 2.169470 1.083935 2.147352 2.456080 0.000000 26 O 1.364626 2.449119 3.695761 4.585856 2.743477 27 C 2.389727 2.835366 4.229307 4.882067 2.549560 28 H 2.719864 2.825039 4.157977 4.677654 2.344624 29 H 2.722825 2.828944 4.165273 4.684323 2.347100 30 H 3.265072 3.902253 5.289486 5.970935 3.633527 31 H 2.144125 3.397357 3.864444 4.952159 4.301299 32 H 3.403599 3.878973 3.387568 4.289122 4.962719 33 H 4.819543 4.075454 2.713039 2.541770 4.767311 34 H 6.893731 6.472691 5.162566 5.153970 7.305064 35 H 5.404795 5.298486 4.344964 4.716704 6.197788 36 O 7.919203 7.319704 6.035900 5.798084 7.987736 37 C 9.192918 8.554185 7.299090 6.983125 9.154637 38 H 9.807978 9.288535 8.054446 7.840606 9.957779 39 H 9.189910 8.514405 7.339747 6.990216 9.037717 40 H 9.751520 9.007718 7.700334 7.263288 9.551470 41 H 7.278439 6.848781 5.797452 5.758353 7.521568 42 H 6.645735 6.827560 5.905101 6.407395 7.852807 26 27 28 29 30 26 O 0.000000 27 C 1.418554 0.000000 28 H 2.089323 1.098119 0.000000 29 H 2.089355 1.098131 1.789491 0.000000 30 H 2.013118 1.091554 1.785394 1.785507 0.000000 31 H 2.528160 3.944799 4.444690 4.453572 4.410523 32 H 4.490468 5.761600 6.033526 6.045213 6.503168 33 H 6.170198 6.872077 6.702563 6.877532 7.906755 34 H 8.234872 9.174681 9.197834 9.157480 10.142911 35 H 6.594036 7.612270 7.978363 7.448014 8.471297 36 O 9.227251 10.006186 10.143606 9.715753 10.998773 37 C 10.474461 11.200111 11.364139 10.826223 12.189548 38 H 11.074807 11.887935 12.104967 11.546985 12.845554 39 H 10.418995 11.062170 11.276744 10.589476 12.038099 40 H 11.061439 11.728642 11.801854 11.363510 12.751339 41 H 8.458838 9.248237 9.592406 8.847736 10.159395 42 H 7.772604 8.999154 9.319594 9.082878 9.765980 31 32 33 34 35 31 H 0.000000 32 H 2.494806 0.000000 33 H 5.469339 3.663265 0.000000 34 H 6.825134 4.408393 2.832781 0.000000 35 H 5.139028 3.176682 3.706118 3.055933 0.000000 36 O 8.129208 5.956798 4.206969 2.505859 3.304178 37 C 9.436102 7.314573 5.553456 3.817990 4.463198 38 H 9.837166 7.653519 6.280069 4.166238 4.739548 39 H 9.557711 7.620130 5.938214 4.591938 4.641005 40 H 10.113274 7.952083 5.750862 4.109964 5.304596 41 H 7.402743 5.576546 4.855471 3.733968 2.451455 42 H 5.704906 3.428400 4.713740 3.059799 2.426923 36 37 38 39 40 36 O 0.000000 37 C 1.423960 0.000000 38 H 2.092117 1.096312 0.000000 39 H 2.086367 1.099507 1.787081 0.000000 40 H 2.026635 1.091955 1.788413 1.786268 0.000000 41 H 2.060305 2.551504 2.908262 2.360090 3.549882 42 H 4.296132 5.391942 5.279975 5.947748 6.137533 41 42 41 H 0.000000 42 H 4.152168 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257045 -1.276433 -0.234430 2 8 0 -2.699391 -2.255386 -1.178248 3 1 0 -3.028963 -1.788128 -1.964437 4 6 0 -3.464239 -0.492598 0.365521 5 6 0 -4.431758 -1.404500 1.129622 6 8 0 -5.118152 -2.293740 0.269913 7 1 0 -4.434974 -2.746287 -0.257133 8 1 0 -3.876297 -1.934738 1.921394 9 1 0 -5.184919 -0.779861 1.619406 10 1 0 -4.013208 -0.031339 -0.469413 11 8 0 -3.051795 0.527206 1.292935 12 6 0 -2.145991 1.514722 0.788330 13 6 0 -0.928254 0.739119 0.307505 14 6 0 -1.319573 -0.229034 -0.795773 15 8 0 -0.040955 -0.654378 -1.251518 16 6 0 0.799086 0.497779 -1.162938 17 8 0 0.133917 1.453282 -0.293311 18 6 0 2.171026 0.126127 -0.653157 19 6 0 2.432157 -1.099254 -0.026379 20 6 0 3.700016 -1.390146 0.461614 21 6 0 4.737557 -0.455397 0.335489 22 6 0 4.490416 0.772431 -0.292259 23 6 0 3.213041 1.046546 -0.782727 24 1 0 3.028693 2.002346 -1.268241 25 1 0 5.275595 1.510880 -0.406719 26 8 0 5.943960 -0.835849 0.847402 27 6 0 7.034492 0.065042 0.740492 28 1 0 7.273550 0.287905 -0.307863 29 1 0 6.835947 1.005180 1.272105 30 1 0 7.884857 -0.438160 1.204342 31 1 0 3.913820 -2.339521 0.942783 32 1 0 1.636182 -1.830427 0.061168 33 1 0 0.865395 0.993325 -2.141517 34 1 0 -1.833171 0.324123 -1.598783 35 1 0 -0.564517 0.170300 1.177111 36 8 0 -2.674837 2.267812 -0.259754 37 6 0 -3.713277 3.157608 0.137192 38 1 0 -4.575001 2.615324 0.543716 39 1 0 -3.351455 3.870393 0.892134 40 1 0 -4.013771 3.705069 -0.758550 41 1 0 -1.929019 2.149518 1.657176 42 1 0 -1.756649 -1.849531 0.553366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6030745 0.1219341 0.1099458 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1908.7536936335 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000326 0.000120 0.000330 Ang= 0.05 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) = -1110.12491818 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036274 0.000100484 0.000185505 2 8 -0.000083990 -0.000001242 -0.000054789 3 1 0.000047331 0.000039308 0.000003344 4 6 0.000050789 -0.000005983 -0.000292384 5 6 -0.000084700 0.000068255 -0.000094194 6 8 0.000127076 -0.000032178 0.000082428 7 1 -0.000058818 0.000005169 -0.000128990 8 1 -0.000000760 -0.000019368 0.000028819 9 1 -0.000012432 -0.000046366 0.000091993 10 1 0.000027119 -0.000033452 0.000031581 11 8 -0.000026788 0.000028760 0.000219061 12 6 0.000344426 0.000146255 0.000028531 13 6 -0.000280934 0.000328388 -0.000074912 14 6 -0.000114576 -0.000054439 0.000100479 15 8 0.000112127 -0.000017108 -0.000065374 16 6 -0.000026304 -0.000082521 0.000106570 17 8 -0.000004909 -0.000283297 0.000020093 18 6 0.000110685 0.000267676 0.000006539 19 6 -0.000163011 -0.000136732 -0.000155127 20 6 0.000147612 -0.000148206 0.000150647 21 6 0.000011944 0.000093923 -0.000129970 22 6 -0.000041594 0.000001657 -0.000044635 23 6 0.000013166 -0.000058033 0.000089922 24 1 -0.000001073 0.000022431 0.000033563 25 1 -0.000018008 0.000008792 0.000022880 26 8 -0.000003412 0.000009944 0.000081458 27 6 -0.000007634 0.000005837 -0.000046129 28 1 -0.000006094 -0.000005930 0.000003078 29 1 0.000002952 0.000007400 0.000009166 30 1 0.000013652 -0.000014587 -0.000009899 31 1 -0.000026403 0.000022811 -0.000022273 32 1 0.000004340 0.000033188 0.000063252 33 1 0.000010769 0.000018898 -0.000078352 34 1 0.000050043 -0.000003351 -0.000030153 35 1 0.000063137 -0.000036863 -0.000070992 36 8 -0.000169920 -0.000114679 -0.000056112 37 6 0.000063738 -0.000015051 0.000003429 38 1 -0.000015990 0.000007472 -0.000005112 39 1 -0.000009680 0.000004289 0.000003308 40 1 -0.000016467 -0.000003557 0.000002544 41 1 -0.000040684 -0.000052410 0.000002847 42 1 0.000049546 -0.000055581 -0.000011638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344426 RMS 0.000094019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251738 RMS 0.000043706 Search for a local minimum. Step number 11 out of a maximum of 243 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 11 DE= -1.77D-05 DEPred=-1.42D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 2.6730D+00 2.3690D-01 Trust test= 1.25D+00 RLast= 7.90D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00375 0.00501 0.00806 0.01079 Eigenvalues --- 0.01232 0.01393 0.01425 0.01461 0.01478 Eigenvalues --- 0.01870 0.01955 0.02213 0.02650 0.02796 Eigenvalues --- 0.02810 0.02813 0.02826 0.02830 0.02837 Eigenvalues --- 0.02845 0.02846 0.03266 0.04368 0.04562 Eigenvalues --- 0.04714 0.04777 0.05168 0.05300 0.05693 Eigenvalues --- 0.06070 0.06215 0.06448 0.06528 0.06737 Eigenvalues --- 0.07024 0.07668 0.07785 0.07948 0.08907 Eigenvalues --- 0.09666 0.10046 0.10125 0.10608 0.10659 Eigenvalues --- 0.11271 0.11749 0.14145 0.14762 0.15608 Eigenvalues --- 0.15882 0.15974 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16029 Eigenvalues --- 0.16123 0.16277 0.17252 0.18520 0.19244 Eigenvalues --- 0.19781 0.20622 0.21474 0.22015 0.22867 Eigenvalues --- 0.23648 0.23926 0.24882 0.24983 0.25049 Eigenvalues --- 0.25190 0.25550 0.27355 0.28968 0.29199 Eigenvalues --- 0.30634 0.30993 0.31339 0.31465 0.31513 Eigenvalues --- 0.31692 0.31819 0.31918 0.31941 0.31963 Eigenvalues --- 0.31994 0.32024 0.32053 0.32058 0.32388 Eigenvalues --- 0.33234 0.33292 0.33436 0.33492 0.35945 Eigenvalues --- 0.36546 0.36727 0.37848 0.39524 0.42454 Eigenvalues --- 0.42725 0.43033 0.43142 0.43723 0.44357 Eigenvalues --- 0.46852 0.49952 0.50279 0.50383 0.55387 Eigenvalues --- 0.55837 0.56514 0.57005 0.59218 0.59295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.05593370D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64082 -0.36606 -0.14934 -0.19427 0.06886 Iteration 1 RMS(Cart)= 0.01510641 RMS(Int)= 0.00008429 Iteration 2 RMS(Cart)= 0.00013616 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70225 -0.00005 -0.00034 0.00019 -0.00014 2.70211 R2 2.94679 0.00006 -0.00068 0.00037 -0.00031 2.94649 R3 2.86030 -0.00005 0.00052 -0.00046 0.00005 2.86036 R4 2.06963 -0.00001 0.00047 -0.00026 0.00021 2.06983 R5 1.83706 0.00006 -0.00061 0.00043 -0.00018 1.83689 R6 2.89783 0.00002 -0.00028 0.00014 -0.00014 2.89768 R7 2.07976 0.00002 0.00032 -0.00036 -0.00004 2.07972 R8 2.71898 -0.00017 0.00240 -0.00139 0.00101 2.71999 R9 2.67313 -0.00004 -0.00019 0.00029 0.00010 2.67324 R10 2.08435 -0.00000 0.00019 -0.00018 0.00001 2.08436 R11 2.06777 -0.00003 0.00037 -0.00032 0.00005 2.06782 R12 1.84121 -0.00001 -0.00077 0.00049 -0.00028 1.84093 R13 2.70587 0.00003 -0.00095 0.00020 -0.00074 2.70513 R14 2.87564 0.00015 -0.00067 0.00059 -0.00008 2.87556 R15 2.63568 -0.00020 0.00186 -0.00113 0.00073 2.63641 R16 2.07434 0.00000 0.00056 -0.00042 0.00014 2.07449 R17 2.87069 0.00005 -0.00054 0.00039 -0.00015 2.87054 R18 2.67195 -0.00021 0.00054 -0.00034 0.00020 2.67215 R19 2.08048 0.00000 0.00046 -0.00035 0.00012 2.08060 R20 2.68812 -0.00012 -0.00018 -0.00002 -0.00020 2.68792 R21 2.08264 0.00003 0.00034 -0.00018 0.00016 2.08280 R22 2.69972 -0.00006 0.00177 -0.00075 0.00102 2.70074 R23 2.74608 0.00004 -0.00209 0.00102 -0.00107 2.74501 R24 2.85356 -0.00004 -0.00045 0.00005 -0.00040 2.85316 R25 2.07662 -0.00000 0.00041 -0.00032 0.00009 2.07671 R26 2.64737 0.00011 -0.00058 0.00055 -0.00003 2.64734 R27 2.63869 -0.00007 -0.00024 0.00014 -0.00011 2.63858 R28 2.62544 -0.00013 -0.00026 0.00006 -0.00020 2.62524 R29 2.04916 0.00001 0.00049 -0.00031 0.00019 2.04935 R30 2.64977 0.00012 -0.00059 0.00057 -0.00003 2.64974 R31 2.05150 0.00000 0.00038 -0.00029 0.00010 2.05160 R32 2.64744 -0.00002 -0.00020 0.00016 -0.00004 2.64741 R33 2.57877 -0.00001 0.00007 -0.00012 -0.00004 2.57873 R34 2.63709 0.00005 -0.00054 0.00045 -0.00009 2.63700 R35 2.04834 -0.00001 0.00035 -0.00027 0.00008 2.04842 R36 2.05560 0.00001 0.00049 -0.00031 0.00017 2.05577 R37 2.68068 0.00002 -0.00005 0.00008 0.00003 2.68071 R38 2.07514 -0.00000 0.00049 -0.00035 0.00014 2.07528 R39 2.07517 -0.00001 0.00034 -0.00027 0.00006 2.07523 R40 2.06274 -0.00001 0.00028 -0.00023 0.00006 2.06279 R41 2.69089 0.00002 -0.00055 0.00029 -0.00026 2.69064 R42 2.07173 -0.00001 0.00047 -0.00033 0.00013 2.07186 R43 2.07777 -0.00000 0.00045 -0.00030 0.00015 2.07792 R44 2.06350 -0.00001 0.00043 -0.00032 0.00012 2.06361 A1 1.93754 0.00005 0.00050 -0.00015 0.00034 1.93789 A2 2.00484 -0.00003 -0.00015 0.00016 0.00001 2.00485 A3 1.83161 0.00000 -0.00047 0.00086 0.00038 1.83199 A4 1.84869 -0.00000 0.00021 -0.00039 -0.00018 1.84851 A5 1.91771 -0.00004 0.00001 -0.00043 -0.00042 1.91729 A6 1.92398 0.00002 -0.00009 -0.00008 -0.00017 1.92381 A7 1.88557 -0.00004 0.00082 -0.00030 0.00052 1.88609 A8 1.96193 -0.00008 0.00086 -0.00062 0.00024 1.96217 A9 1.88068 0.00002 0.00101 -0.00035 0.00065 1.88133 A10 1.96313 0.00003 -0.00112 0.00060 -0.00052 1.96261 A11 1.88866 0.00000 -0.00102 0.00056 -0.00046 1.88819 A12 1.85581 0.00005 0.00051 -0.00022 0.00028 1.85610 A13 1.91232 -0.00002 -0.00029 0.00006 -0.00023 1.91209 A14 1.95751 -0.00008 -0.00017 -0.00034 -0.00051 1.95700 A15 1.90268 0.00005 0.00052 0.00002 0.00054 1.90322 A16 1.89426 0.00009 0.00102 -0.00030 0.00072 1.89497 A17 1.95890 -0.00001 -0.00125 0.00078 -0.00047 1.95843 A18 1.87225 -0.00003 -0.00075 0.00028 -0.00047 1.87177 A19 1.87522 -0.00002 0.00073 -0.00047 0.00026 1.87548 A20 1.85511 -0.00025 -0.00037 -0.00030 -0.00067 1.85445 A21 2.02974 0.00002 -0.00215 0.00165 -0.00049 2.02925 A22 1.84011 -0.00002 0.00187 -0.00125 0.00062 1.84073 A23 1.97941 -0.00002 -0.00024 0.00017 -0.00007 1.97934 A24 1.81825 0.00000 0.00158 -0.00107 0.00051 1.81876 A25 1.91898 0.00002 -0.00053 0.00017 -0.00036 1.91862 A26 1.96782 -0.00002 -0.00103 0.00078 -0.00026 1.96756 A27 1.93637 0.00003 -0.00140 0.00105 -0.00036 1.93601 A28 1.92642 -0.00007 0.00006 -0.00021 -0.00015 1.92627 A29 2.06915 0.00003 0.00013 -0.00003 0.00011 2.06925 A30 1.85266 -0.00002 0.00117 -0.00101 0.00015 1.85281 A31 1.77911 0.00002 -0.00035 0.00037 0.00002 1.77912 A32 1.90656 0.00004 0.00059 -0.00016 0.00043 1.90698 A33 1.92667 0.00000 -0.00162 0.00109 -0.00052 1.92614 A34 1.90839 0.00004 -0.00171 0.00121 -0.00050 1.90789 A35 2.05853 -0.00001 -0.00019 0.00025 0.00006 2.05859 A36 1.90594 -0.00000 0.00065 -0.00057 0.00008 1.90602 A37 1.76370 -0.00002 -0.00032 0.00029 -0.00004 1.76366 A38 1.90641 -0.00002 0.00163 -0.00127 0.00035 1.90676 A39 1.91296 0.00001 0.00002 0.00004 0.00005 1.91302 A40 1.84161 0.00003 -0.00105 0.00048 -0.00057 1.84104 A41 1.87364 -0.00003 -0.00000 -0.00010 -0.00010 1.87354 A42 1.93550 0.00003 -0.00020 -0.00005 -0.00026 1.93524 A43 1.92191 0.00002 -0.00084 0.00070 -0.00013 1.92178 A44 1.95593 0.00001 0.00052 0.00001 0.00053 1.95646 A45 1.83798 0.00001 0.00150 -0.00073 0.00077 1.83876 A46 1.93563 -0.00004 -0.00090 0.00015 -0.00075 1.93488 A47 1.84008 0.00001 0.00028 0.00028 0.00055 1.84063 A48 2.13610 -0.00007 0.00031 -0.00046 -0.00016 2.13594 A49 2.07652 0.00006 -0.00006 0.00030 0.00023 2.07675 A50 2.07029 0.00001 -0.00029 0.00016 -0.00013 2.07016 A51 2.10643 -0.00000 0.00013 -0.00005 0.00008 2.10652 A52 2.08184 -0.00002 0.00036 -0.00026 0.00011 2.08195 A53 2.09478 0.00002 -0.00050 0.00030 -0.00021 2.09457 A54 2.09911 -0.00001 0.00021 -0.00020 0.00001 2.09912 A55 2.11590 0.00005 -0.00043 0.00043 0.00001 2.11591 A56 2.06817 -0.00004 0.00021 -0.00023 -0.00002 2.06815 A57 2.08750 0.00001 -0.00035 0.00032 -0.00003 2.08747 A58 2.02033 -0.00004 0.00039 -0.00038 0.00001 2.02035 A59 2.17534 0.00003 -0.00004 0.00006 0.00002 2.17536 A60 2.08417 -0.00002 0.00016 -0.00022 -0.00006 2.08411 A61 2.11367 -0.00000 -0.00012 0.00004 -0.00008 2.11359 A62 2.08534 0.00002 -0.00004 0.00018 0.00014 2.08547 A63 2.11881 0.00000 0.00014 -0.00002 0.00012 2.11893 A64 2.08764 -0.00001 -0.00019 0.00006 -0.00013 2.08751 A65 2.07670 0.00001 0.00005 -0.00004 0.00001 2.07671 A66 2.06496 0.00002 0.00011 -0.00002 0.00009 2.06506 A67 1.94787 -0.00000 -0.00022 0.00016 -0.00006 1.94780 A68 1.94790 0.00000 -0.00009 0.00004 -0.00005 1.94785 A69 1.84845 -0.00001 -0.00004 0.00000 -0.00004 1.84841 A70 1.90475 0.00000 0.00032 -0.00024 0.00008 1.90482 A71 1.90673 0.00001 -0.00008 0.00007 -0.00001 1.90672 A72 1.90689 -0.00000 0.00010 -0.00002 0.00009 1.90698 A73 1.98716 0.00003 -0.00072 0.00044 -0.00028 1.98688 A74 1.94711 -0.00001 0.00019 -0.00009 0.00010 1.94721 A75 1.93533 -0.00001 0.00021 -0.00012 0.00009 1.93542 A76 1.86012 -0.00001 0.00014 -0.00010 0.00004 1.86016 A77 1.90151 0.00001 0.00001 -0.00005 -0.00004 1.90148 A78 1.91333 0.00001 -0.00035 0.00023 -0.00012 1.91321 A79 1.90581 0.00001 -0.00023 0.00014 -0.00009 1.90572 D1 1.22133 0.00001 0.00621 -0.00169 0.00452 1.22584 D2 -0.87534 0.00000 0.00566 -0.00118 0.00449 -0.87085 D3 -2.99100 -0.00001 0.00620 -0.00178 0.00442 -2.98658 D4 1.07560 0.00000 -0.00467 0.00286 -0.00181 1.07379 D5 -1.00387 0.00004 -0.00457 0.00277 -0.00180 -1.00567 D6 -3.11344 0.00004 -0.00419 0.00256 -0.00164 -3.11508 D7 -3.02044 -0.00000 -0.00440 0.00270 -0.00170 -3.02214 D8 1.18328 0.00003 -0.00430 0.00261 -0.00170 1.18158 D9 -0.92629 0.00003 -0.00393 0.00240 -0.00153 -0.92782 D10 -0.94259 -0.00000 -0.00438 0.00216 -0.00222 -0.94481 D11 -3.02205 0.00003 -0.00429 0.00207 -0.00222 -3.02427 D12 1.15156 0.00003 -0.00391 0.00186 -0.00205 1.14951 D13 -3.13938 0.00002 0.00337 -0.00165 0.00172 -3.13766 D14 -1.13931 0.00002 0.00155 -0.00022 0.00134 -1.13798 D15 1.05877 0.00003 0.00202 -0.00048 0.00154 1.06031 D16 0.99872 -0.00002 0.00268 -0.00127 0.00141 1.00013 D17 2.99879 -0.00002 0.00086 0.00016 0.00102 2.99982 D18 -1.08631 -0.00001 0.00133 -0.00010 0.00122 -1.08509 D19 -1.07499 0.00003 0.00258 -0.00049 0.00210 -1.07289 D20 0.92508 0.00002 0.00077 0.00094 0.00171 0.92680 D21 3.12316 0.00003 0.00124 0.00068 0.00191 3.12508 D22 -1.19034 0.00003 -0.00390 0.00127 -0.00263 -1.19297 D23 0.99005 0.00000 -0.00525 0.00205 -0.00320 0.98685 D24 3.02752 0.00006 -0.00353 0.00132 -0.00220 3.02531 D25 0.88446 0.00000 -0.00280 0.00082 -0.00198 0.88248 D26 3.06484 -0.00003 -0.00415 0.00160 -0.00255 3.06229 D27 -1.18088 0.00003 -0.00242 0.00088 -0.00155 -1.18242 D28 2.93754 0.00000 -0.00339 0.00106 -0.00233 2.93521 D29 -1.16526 -0.00002 -0.00473 0.00184 -0.00290 -1.16816 D30 0.87221 0.00004 -0.00301 0.00111 -0.00190 0.87031 D31 0.99937 0.00001 0.00122 -0.00071 0.00051 0.99987 D32 -3.12926 -0.00003 0.00194 -0.00127 0.00068 -3.12858 D33 -1.09195 -0.00001 0.00087 -0.00070 0.00017 -1.09177 D34 0.91580 0.00001 0.00873 -0.00260 0.00613 0.92193 D35 -1.23324 0.00001 0.00911 -0.00295 0.00616 -1.22708 D36 2.99412 0.00005 0.00940 -0.00299 0.00641 3.00053 D37 -1.01850 -0.00004 0.00028 -0.00005 0.00023 -1.01827 D38 1.08193 -0.00004 0.00072 -0.00057 0.00016 1.08208 D39 -3.09391 -0.00001 -0.00009 0.00011 0.00001 -3.09390 D40 1.06327 -0.00001 0.00029 -0.00042 -0.00013 1.06314 D41 3.10449 -0.00002 -0.00003 -0.00012 -0.00015 3.10434 D42 -1.00076 -0.00002 -0.00112 0.00047 -0.00065 -1.00141 D43 -1.07642 0.00000 -0.00026 0.00004 -0.00022 -1.07664 D44 0.96481 -0.00000 -0.00058 0.00034 -0.00024 0.96457 D45 -3.14044 0.00000 -0.00167 0.00092 -0.00074 -3.14118 D46 3.03606 -0.00003 0.00273 -0.00203 0.00070 3.03676 D47 -1.20590 -0.00004 0.00242 -0.00173 0.00068 -1.20522 D48 0.97203 -0.00004 0.00133 -0.00114 0.00019 0.97222 D49 1.21886 0.00000 -0.00098 0.00035 -0.00063 1.21823 D50 -3.00921 -0.00001 0.00086 -0.00100 -0.00014 -3.00935 D51 -0.82042 -0.00000 -0.00187 0.00088 -0.00098 -0.82140 D52 -1.13243 0.00001 0.00024 -0.00040 -0.00016 -1.13259 D53 2.96783 0.00001 0.00147 -0.00144 0.00003 2.96786 D54 0.95232 0.00001 0.00099 -0.00113 -0.00015 0.95217 D55 2.93689 -0.00000 0.00026 -0.00048 -0.00022 2.93667 D56 0.75396 -0.00000 0.00149 -0.00152 -0.00003 0.75393 D57 -1.26155 0.00000 0.00100 -0.00121 -0.00021 -1.26176 D58 0.89829 -0.00003 0.00203 -0.00184 0.00019 0.89848 D59 -1.28464 -0.00003 0.00326 -0.00288 0.00038 -1.28426 D60 2.98303 -0.00003 0.00277 -0.00257 0.00020 2.98324 D61 -2.69416 0.00007 0.00001 0.00166 0.00166 -2.69250 D62 -0.57631 0.00002 -0.00010 0.00165 0.00155 -0.57476 D63 1.44769 0.00008 -0.00028 0.00211 0.00183 1.44952 D64 -2.71213 -0.00001 0.00022 -0.00114 -0.00092 -2.71304 D65 -0.63423 0.00002 -0.00224 0.00070 -0.00153 -0.63577 D66 1.37640 -0.00001 -0.00055 -0.00058 -0.00113 1.37527 D67 0.29651 0.00002 0.00228 0.00027 0.00256 0.29907 D68 2.43845 0.00002 0.00280 0.00019 0.00299 2.44144 D69 -1.69567 0.00001 0.00094 0.00083 0.00177 -1.69391 D70 0.19833 -0.00000 -0.00143 -0.00116 -0.00259 0.19574 D71 -1.93091 -0.00002 -0.00150 -0.00103 -0.00253 -1.93345 D72 2.24615 0.00001 -0.00165 -0.00076 -0.00241 2.24374 D73 -0.27552 -0.00006 -0.02339 -0.00229 -0.02568 -0.30120 D74 2.89151 -0.00004 -0.02106 -0.00215 -0.02321 2.86830 D75 1.81798 -0.00007 -0.02318 -0.00244 -0.02563 1.79236 D76 -1.29817 -0.00005 -0.02085 -0.00230 -0.02315 -1.32133 D77 -2.41665 -0.00008 -0.02155 -0.00326 -0.02481 -2.44146 D78 0.75038 -0.00006 -0.01922 -0.00311 -0.02233 0.72805 D79 -3.11115 0.00003 0.00226 0.00053 0.00279 -3.10836 D80 0.04791 0.00005 0.00321 0.00073 0.00394 0.05185 D81 0.00509 0.00001 -0.00006 0.00039 0.00033 0.00542 D82 -3.11904 0.00003 0.00089 0.00059 0.00148 -3.11756 D83 3.10649 -0.00003 -0.00210 -0.00051 -0.00261 3.10388 D84 -0.02630 -0.00004 -0.00259 -0.00069 -0.00327 -0.02957 D85 -0.01063 -0.00001 0.00014 -0.00037 -0.00023 -0.01086 D86 3.13977 -0.00002 -0.00035 -0.00054 -0.00089 3.13887 D87 0.00300 -0.00000 -0.00015 0.00005 -0.00010 0.00290 D88 -3.13430 0.00000 0.00014 0.00003 0.00017 -3.13413 D89 3.12699 -0.00002 -0.00109 -0.00016 -0.00125 3.12574 D90 -0.01031 -0.00002 -0.00081 -0.00017 -0.00099 -0.01129 D91 -0.00573 -0.00001 0.00028 -0.00052 -0.00024 -0.00597 D92 3.14078 -0.00000 0.00048 -0.00015 0.00032 3.14111 D93 3.13168 -0.00001 0.00000 -0.00050 -0.00050 3.13118 D94 -0.00499 -0.00001 0.00020 -0.00014 0.00006 -0.00493 D95 0.00033 0.00001 -0.00020 0.00054 0.00034 0.00067 D96 -3.13691 0.00002 -0.00028 0.00094 0.00066 -3.13625 D97 3.13654 0.00001 -0.00042 0.00014 -0.00028 3.13626 D98 -0.00071 0.00001 -0.00049 0.00054 0.00004 -0.00067 D99 3.13384 0.00002 0.00577 -0.00119 0.00458 3.13841 D100 -0.00256 0.00003 0.00598 -0.00080 0.00518 0.00262 D101 0.00796 -0.00000 -0.00000 -0.00010 -0.00010 0.00786 D102 3.14081 0.00001 0.00048 0.00007 0.00056 3.14136 D103 -3.13791 -0.00001 0.00007 -0.00049 -0.00042 -3.13833 D104 -0.00506 -0.00000 0.00056 -0.00032 0.00024 -0.00482 D105 -1.06456 -0.00002 -0.00551 0.00076 -0.00475 -1.06931 D106 1.07197 -0.00002 -0.00532 0.00059 -0.00473 1.06724 D107 -3.13778 -0.00003 -0.00527 0.00059 -0.00468 3.14073 D108 -1.08609 0.00001 0.00141 0.00001 0.00142 -1.08467 D109 1.03682 0.00001 0.00171 -0.00019 0.00151 1.03833 D110 3.10913 0.00001 0.00163 -0.00015 0.00148 3.11061 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.074552 0.001800 NO RMS Displacement 0.015112 0.001200 NO Predicted change in Energy=-5.252393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053629 0.049846 0.023759 2 8 0 -0.152194 0.019351 1.449925 3 1 0 0.526525 0.613723 1.811756 4 6 0 1.247481 -0.658518 -0.462533 5 6 0 1.288771 -2.140072 -0.069382 6 8 0 1.422632 -2.317091 1.327715 7 1 0 0.711948 -1.792371 1.738349 8 1 0 0.392782 -2.643760 -0.469510 9 1 0 2.162343 -2.601349 -0.539987 10 1 0 2.102658 -0.153400 0.011514 11 8 0 1.395026 -0.614899 -1.893641 12 6 0 1.401939 0.686232 -2.490448 13 6 0 0.077250 1.321518 -2.094067 14 6 0 -0.022740 1.436336 -0.582693 15 8 0 -1.182054 2.249231 -0.447137 16 6 0 -1.127275 3.176138 -1.533583 17 8 0 -0.186371 2.648221 -2.506233 18 6 0 -2.498546 3.390155 -2.128046 19 6 0 -3.562305 2.508290 -1.897201 20 6 0 -4.799338 2.717812 -2.493671 21 6 0 -4.998495 3.817418 -3.340619 22 6 0 -3.943982 4.708972 -3.576812 23 6 0 -2.709510 4.487741 -2.964941 24 1 0 -1.895374 5.184268 -3.153335 25 1 0 -4.072525 5.569574 -4.223219 26 8 0 -6.247824 3.934201 -3.876978 27 6 0 -6.510348 5.029763 -4.739046 28 1 0 -6.379467 5.990437 -4.223295 29 1 0 -5.866376 5.007870 -5.628306 30 1 0 -7.552533 4.925470 -5.046500 31 1 0 -5.631607 2.043852 -2.315445 32 1 0 -3.417146 1.664769 -1.231265 33 1 0 -0.693932 4.128143 -1.196556 34 1 0 0.856750 1.979724 -0.200585 35 1 0 -0.709321 0.643378 -2.459637 36 8 0 2.460653 1.487153 -2.061460 37 6 0 3.733740 1.060532 -2.535290 38 1 0 3.984574 0.057835 -2.169591 39 1 0 3.762002 1.057080 -3.634509 40 1 0 4.463428 1.780955 -2.159730 41 1 0 1.471799 0.488056 -3.567921 42 1 0 -0.931651 -0.499725 -0.332262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429893 0.000000 3 H 1.962517 0.972039 0.000000 4 C 1.559213 2.464973 2.703843 0.000000 5 C 2.570302 3.007953 3.420978 1.533387 0.000000 6 O 3.079293 2.820280 3.102737 2.446739 1.414615 7 H 2.630531 2.027873 2.414345 2.533042 1.929122 8 H 2.774547 3.327671 3.979103 2.161423 1.102996 9 H 3.501025 4.023046 4.306192 2.148853 1.094246 10 H 2.165879 2.680153 2.512676 1.100542 2.148446 11 O 2.493372 3.738394 3.999221 1.439355 2.380202 12 C 2.974038 4.287960 4.390965 2.438165 3.723219 13 C 2.473755 3.782613 3.994781 2.819908 4.189240 14 C 1.513635 2.481156 2.590708 2.452817 3.843728 15 O 2.516422 3.103517 3.270585 3.789179 5.051105 16 C 3.654002 4.451675 4.526845 4.635860 6.020237 17 O 3.629053 4.750085 4.826223 4.143327 5.571538 18 C 4.665356 5.446977 5.690490 5.761805 7.011796 19 C 4.695193 5.387664 5.836461 5.934727 6.962839 20 C 5.998103 6.665552 7.164406 7.217280 8.157284 21 C 7.068616 7.801362 8.205881 8.205461 9.258639 22 C 7.057366 7.851005 8.111299 8.090733 9.305545 23 C 5.973353 6.782139 6.949588 6.957284 8.264286 24 H 6.312546 7.134777 7.169910 7.159336 8.561279 25 H 8.040880 8.852036 9.062707 9.013010 10.268228 26 O 8.286858 8.992144 9.448761 9.430328 10.401674 27 C 9.443152 10.189883 10.579793 10.527536 11.577502 28 H 9.661486 10.325610 10.631257 10.794548 11.923173 29 H 9.503466 10.374900 10.748592 10.459451 11.540833 30 H 10.281673 11.001753 11.441068 11.385689 12.363747 31 H 6.368813 6.949862 7.549944 7.619576 8.392952 32 H 3.936535 4.533883 5.090896 5.267576 6.162178 33 H 4.304842 4.917267 4.784413 5.217279 6.670244 34 H 2.145588 2.754126 2.454491 2.679852 4.144464 35 H 2.636184 3.998059 4.446684 3.084223 4.177712 36 O 3.568697 4.616409 4.416507 2.938070 4.300982 37 C 4.681280 5.662727 5.420579 3.665097 4.722546 38 H 4.595424 5.496837 5.302663 3.304373 4.063130 39 H 5.381122 6.499944 6.350329 4.396308 5.389692 40 H 5.307369 6.118564 5.712647 4.378792 5.460994 41 H 3.926719 5.294886 5.463540 3.317889 4.379536 42 H 1.095309 2.013252 2.821854 2.188790 2.773106 6 7 8 9 10 6 O 0.000000 7 H 0.974178 0.000000 8 H 2.096979 2.387755 0.000000 9 H 2.028863 2.819380 1.771472 0.000000 10 H 2.622285 2.757219 3.058914 2.510014 0.000000 11 O 3.643536 3.878709 2.673746 2.523319 2.084068 12 C 4.857855 4.949979 4.023859 3.897525 2.730532 13 C 5.172825 4.978610 4.296763 4.706555 3.272786 14 C 4.452749 4.043705 4.102762 4.591221 2.719864 15 O 5.548495 4.969723 5.140231 5.892516 4.095404 16 C 6.698106 6.226907 6.108522 6.722215 4.889337 17 O 6.476293 6.208245 5.699888 6.077875 4.407696 18 C 7.738901 7.219063 6.893378 7.755253 6.189150 19 C 7.650751 7.069806 6.650161 7.792435 6.543668 20 C 8.869394 8.284082 7.733162 8.976378 7.883993 21 C 10.032768 9.480233 8.891342 10.016073 8.799464 22 C 10.110415 9.601879 9.084356 9.997515 8.548719 23 C 9.044736 8.559622 8.167601 8.937033 7.318226 24 H 9.346623 8.910679 8.585837 9.160267 7.381817 25 H 11.099960 10.612715 10.074133 10.918048 9.424345 26 O 11.180491 10.619037 9.948772 11.161534 10.077668 27 C 12.398147 11.860006 11.169830 12.291524 11.118313 28 H 12.676810 12.099648 11.597570 12.662862 11.297203 29 H 12.456762 11.991048 11.150681 12.175859 11.043178 30 H 13.177212 12.627954 11.889917 13.089709 12.025022 31 H 9.058297 8.449293 7.853308 9.245313 8.370275 32 H 6.769568 6.149784 5.801659 7.057502 5.942935 33 H 7.238290 6.755935 6.896972 7.339991 5.254709 34 H 4.595492 4.243718 4.654481 4.775563 2.479414 35 H 5.258673 5.057269 3.997563 4.739173 3.827358 36 O 5.199641 5.315242 4.886189 4.372610 2.667733 37 C 5.627820 5.961063 5.399188 4.456444 3.258876 38 H 4.943174 5.422669 4.805191 3.612118 2.888503 39 H 6.440601 6.803661 5.921577 5.051641 4.184754 40 H 6.180833 6.483617 6.245407 5.207989 3.745567 41 H 5.642564 5.825309 4.535714 4.380601 3.690774 42 H 3.406023 2.942751 2.523855 3.746034 3.073297 11 12 13 14 15 11 O 0.000000 12 C 1.431492 0.000000 13 C 2.350832 1.521679 0.000000 14 C 2.817128 2.496377 1.519024 0.000000 15 O 4.115453 3.646247 2.271317 1.422387 0.000000 16 C 4.567669 3.675887 2.281368 2.269604 1.429169 17 O 3.677503 2.524357 1.414043 2.279352 2.321736 18 C 5.590644 4.759866 3.303808 3.512142 2.420809 19 C 5.859133 5.321236 3.833216 3.924989 2.799177 20 C 7.059542 6.525578 5.088264 5.301877 4.182417 21 C 7.913045 7.175840 5.791943 6.167159 5.039511 22 C 7.725391 6.778016 5.462938 5.920391 4.844939 23 C 6.635648 5.619665 4.306905 4.712209 3.699106 24 H 6.785565 5.616406 4.464766 4.915481 4.055462 25 H 8.577223 7.537857 6.308717 6.836509 5.799853 26 O 9.112688 8.425594 7.071877 7.472838 6.345468 27 C 10.121930 9.301976 8.008961 8.501591 7.385294 28 H 10.464248 9.575366 8.247523 8.625648 7.434319 29 H 9.914192 9.019485 7.836245 8.506594 7.509825 30 H 10.986128 10.231672 8.939739 9.423238 8.300566 31 H 7.524656 7.165510 5.758631 5.901771 4.830246 32 H 5.365876 5.076087 3.615668 3.463354 2.439690 33 H 5.229352 4.232445 3.045882 2.841330 2.080914 34 H 3.144558 2.685857 2.150844 1.102171 2.071266 35 H 2.516324 2.111920 1.101004 2.150139 2.617709 36 O 2.362699 1.395128 2.389374 2.890775 4.056614 37 C 2.947604 2.362077 3.692250 4.250295 5.471602 38 H 2.689698 2.677281 4.107283 4.525160 5.870529 39 H 3.380638 2.648830 4.002534 4.876647 6.002021 40 H 3.902053 3.268105 4.410663 4.767758 5.918085 41 H 2.006395 1.097771 2.193552 3.470515 4.459145 42 H 2.804388 3.392625 2.727410 2.153408 2.762727 16 17 18 19 20 16 C 0.000000 17 O 1.452599 0.000000 18 C 1.509826 2.457569 0.000000 19 C 2.551002 3.433283 1.400914 0.000000 20 C 3.823072 4.613509 2.424741 1.389218 0.000000 21 C 4.320066 5.021928 2.811162 2.420726 1.402183 22 C 3.802394 4.417293 2.434643 2.794597 2.422715 23 C 2.504507 3.156023 1.396279 2.405318 2.778871 24 H 2.691869 3.125855 2.152643 3.393728 3.866726 25 H 4.651578 5.156020 3.408376 3.878421 3.413524 26 O 5.682093 6.346172 4.172749 3.628326 2.343342 27 C 6.533636 7.116874 5.059664 4.808833 3.648889 28 H 6.537611 7.243836 5.119872 5.047026 4.024734 29 H 6.525417 6.897662 5.119677 5.047552 4.026024 30 H 7.528924 8.117830 6.034679 5.628745 4.355546 31 H 4.709818 5.481994 3.415219 2.161630 1.085660 32 H 2.760280 3.609796 2.150582 1.084468 2.147795 33 H 1.098948 2.040354 2.160771 3.367846 4.530552 34 H 2.672947 2.617442 4.118547 4.762975 6.147710 35 H 2.728944 2.072449 3.294855 3.454526 4.586139 36 O 4.000569 2.924489 5.312204 6.111115 7.376232 37 C 5.395245 4.229524 6.665912 7.465617 8.692625 38 H 6.021570 4.921402 7.289508 7.939414 9.183551 39 H 5.727942 4.403905 6.848878 7.666141 8.795230 40 H 5.796081 4.742662 7.145601 8.062898 9.316011 41 H 4.256700 2.922844 5.124359 5.675813 6.741882 42 H 3.872133 3.897583 4.561926 4.291565 5.475695 21 22 23 24 25 21 C 0.000000 22 C 1.400948 0.000000 23 C 2.414523 1.395439 0.000000 24 H 3.395985 2.145235 1.087869 0.000000 25 H 2.169437 1.083975 2.147426 2.456237 0.000000 26 O 1.364603 2.449093 3.695657 4.585863 2.743402 27 C 2.389787 2.835477 4.229375 4.882247 2.549599 28 H 2.721804 2.826956 4.160545 4.679938 2.345018 29 H 2.721012 2.827289 4.162913 4.682462 2.346845 30 H 3.265106 3.902370 5.289553 5.971139 3.633609 31 H 2.144142 3.397350 3.864336 4.952142 4.301285 32 H 3.403518 3.878959 3.387559 4.289174 4.962743 33 H 4.819006 4.070111 2.705375 2.527419 4.759549 34 H 6.893535 6.472614 5.162366 5.153835 7.305228 35 H 5.408112 5.314148 4.362937 4.744220 6.220030 36 O 7.918667 7.327739 6.045692 5.816857 8.001361 37 C 9.192438 8.564071 7.310666 7.005291 9.171606 38 H 9.808226 9.299212 8.066437 7.862687 9.975645 39 H 9.189785 8.527710 7.355149 7.019338 9.060298 40 H 9.750368 9.014763 7.708833 7.280395 9.564211 41 H 7.280180 6.866359 5.817594 5.793456 7.549223 42 H 6.650350 6.836064 5.913257 6.418333 7.863907 26 27 28 29 30 26 O 0.000000 27 C 1.418569 0.000000 28 H 2.089348 1.098191 0.000000 29 H 2.089358 1.098163 1.789625 0.000000 30 H 2.013123 1.091583 1.785470 1.785613 0.000000 31 H 2.528147 3.944831 4.446877 4.451468 4.410481 32 H 4.490307 5.761564 6.036472 6.042270 6.503047 33 H 6.169926 6.869706 6.704819 6.867933 7.905581 34 H 8.234732 9.174666 9.199503 9.155885 10.142798 35 H 6.596468 7.621549 7.990751 7.462203 8.476894 36 O 9.226143 10.009916 10.153858 9.718912 10.999836 37 C 10.473286 11.205030 11.376744 10.830995 12.191140 38 H 11.074445 11.893929 12.117211 11.554512 12.848163 39 H 10.417928 11.069029 11.293099 10.596680 12.040634 40 H 11.059671 11.731641 11.812977 11.364368 12.751657 41 H 8.459551 9.258148 9.609791 8.861304 10.164418 42 H 7.777301 9.006490 9.324219 9.095779 9.772045 31 32 33 34 35 31 H 0.000000 32 H 2.494592 0.000000 33 H 5.475109 3.672235 0.000000 34 H 6.824626 4.407685 2.830597 0.000000 35 H 5.119670 3.143956 3.706643 3.056422 0.000000 36 O 8.115362 5.938796 4.204081 2.505591 3.304427 37 C 9.419394 7.293885 5.550381 3.817438 4.463242 38 H 9.820207 7.632047 6.277151 4.165804 4.739159 39 H 9.536956 7.595066 5.935520 4.591687 4.641573 40 H 10.099659 7.935931 5.747640 4.109244 5.304843 41 H 7.378860 5.544943 4.854276 3.733941 2.451469 42 H 5.700210 3.416274 4.713882 3.059965 2.425251 36 37 38 39 40 36 O 0.000000 37 C 1.423823 0.000000 38 H 2.092122 1.096382 0.000000 39 H 2.086373 1.099587 1.787180 0.000000 40 H 2.026594 1.092016 1.788446 1.786327 0.000000 41 H 2.060450 2.551556 2.907655 2.360774 3.550273 42 H 4.294827 5.390140 5.277870 5.946331 6.135798 41 42 41 H 0.000000 42 H 4.149912 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258226 -1.276075 -0.236731 2 8 0 -2.698173 -2.253758 -1.182869 3 1 0 -3.021934 -1.786101 -1.971117 4 6 0 -3.466453 -0.492714 0.361332 5 6 0 -4.437533 -1.405347 1.119869 6 8 0 -5.124348 -2.288969 0.254632 7 1 0 -4.440521 -2.744497 -0.268721 8 1 0 -3.885160 -1.941040 1.910133 9 1 0 -5.190589 -0.781538 1.610932 10 1 0 -4.012701 -0.028391 -0.473659 11 8 0 -3.055125 0.524516 1.292886 12 6 0 -2.147341 1.511904 0.792725 13 6 0 -0.929198 0.736841 0.312191 14 6 0 -1.319194 -0.228028 -0.794319 15 8 0 -0.040131 -0.653043 -1.248790 16 6 0 0.799729 0.499683 -1.157233 17 8 0 0.134706 1.451853 -0.284787 18 6 0 2.171994 0.126781 -0.649880 19 6 0 2.427247 -1.088002 -0.000492 20 6 0 3.695139 -1.378647 0.487259 21 6 0 4.738885 -0.454278 0.338083 22 6 0 4.497817 0.762677 -0.312734 23 6 0 3.220158 1.036542 -0.802463 24 1 0 3.040594 1.983731 -1.306496 25 1 0 5.288052 1.492632 -0.445766 26 8 0 5.944954 -0.833723 0.851466 27 6 0 7.040251 0.059116 0.726961 28 1 0 7.279831 0.260766 -0.325637 29 1 0 6.847026 1.010211 1.240814 30 1 0 7.888199 -0.439854 1.199788 31 1 0 3.904340 -2.320122 0.985773 32 1 0 1.626724 -1.812084 0.104099 33 1 0 0.865858 0.997588 -2.134681 34 1 0 -1.831159 0.327331 -1.596970 35 1 0 -0.567009 0.165822 1.181079 36 8 0 -2.673331 2.268351 -0.254893 37 6 0 -3.711975 3.157584 0.142292 38 1 0 -4.574456 2.614830 0.546763 39 1 0 -3.351000 3.869066 0.898984 40 1 0 -4.011275 3.706753 -0.752880 41 1 0 -1.931187 2.144760 1.663284 42 1 0 -1.759855 -1.849910 0.551965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6044530 0.1217962 0.1098906 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1908.6816498790 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000099 0.000183 Ang= 0.02 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) = -1110.12492565 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044710 0.000150541 0.000220891 2 8 -0.000185791 -0.000105329 -0.000065742 3 1 0.000121746 0.000059660 -0.000015609 4 6 0.000163788 -0.000049264 -0.000510893 5 6 -0.000088050 -0.000032342 -0.000050208 6 8 0.000108360 -0.000094097 0.000047377 7 1 -0.000076609 0.000112512 -0.000017005 8 1 0.000032967 -0.000008101 -0.000022638 9 1 -0.000042072 0.000023888 0.000047488 10 1 -0.000014027 -0.000014769 0.000021870 11 8 -0.000090019 -0.000039710 0.000475659 12 6 0.000517696 0.000382471 -0.000108682 13 6 -0.000281179 0.000395229 -0.000107938 14 6 -0.000160480 -0.000131133 0.000125450 15 8 0.000083820 0.000098307 -0.000242778 16 6 -0.000224188 -0.000019265 0.000467182 17 8 0.000148104 -0.000408713 -0.000118182 18 6 0.000183898 0.000335782 -0.000047837 19 6 -0.000203117 -0.000212746 -0.000082491 20 6 0.000096677 -0.000235219 0.000204909 21 6 0.000016167 0.000196410 -0.000163545 22 6 -0.000140163 0.000027287 -0.000115424 23 6 0.000115711 -0.000052103 0.000126382 24 1 -0.000036144 -0.000006543 0.000029942 25 1 -0.000011842 -0.000007353 0.000043849 26 8 0.000020992 -0.000047918 0.000043836 27 6 -0.000003678 0.000048391 -0.000019519 28 1 -0.000004385 -0.000036914 -0.000028031 29 1 -0.000019394 0.000006030 0.000032338 30 1 0.000032818 -0.000003373 0.000002142 31 1 -0.000002840 0.000047311 -0.000026548 32 1 0.000002244 0.000059716 0.000028843 33 1 0.000027684 -0.000008700 -0.000103200 34 1 0.000025206 -0.000036294 -0.000072833 35 1 0.000118059 -0.000057699 -0.000011489 36 8 -0.000326123 -0.000215172 -0.000084626 37 6 0.000165377 -0.000027395 -0.000027938 38 1 -0.000027355 0.000043411 -0.000018561 39 1 -0.000013272 0.000000642 0.000043965 40 1 -0.000038648 -0.000023676 -0.000012064 41 1 -0.000032489 -0.000083031 0.000052669 42 1 0.000085265 -0.000030729 0.000058988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517696 RMS 0.000148167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342443 RMS 0.000063417 Search for a local minimum. Step number 12 out of a maximum of 243 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 11 12 DE= -7.47D-06 DEPred=-5.25D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 2.6730D+00 1.9036D-01 Trust test= 1.42D+00 RLast= 6.35D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00360 0.00501 0.00833 0.01075 Eigenvalues --- 0.01213 0.01385 0.01402 0.01477 0.01498 Eigenvalues --- 0.01876 0.01984 0.02287 0.02650 0.02751 Eigenvalues --- 0.02798 0.02813 0.02815 0.02827 0.02836 Eigenvalues --- 0.02845 0.02846 0.03251 0.04350 0.04551 Eigenvalues --- 0.04714 0.04777 0.05210 0.05276 0.05775 Eigenvalues --- 0.06075 0.06267 0.06453 0.06568 0.06717 Eigenvalues --- 0.07073 0.07644 0.07793 0.08015 0.08907 Eigenvalues --- 0.09678 0.10048 0.10126 0.10607 0.10658 Eigenvalues --- 0.11231 0.11740 0.14319 0.14802 0.15618 Eigenvalues --- 0.15848 0.15973 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16012 0.16046 Eigenvalues --- 0.16148 0.16480 0.17276 0.18529 0.19493 Eigenvalues --- 0.19710 0.20593 0.21376 0.22010 0.22870 Eigenvalues --- 0.23560 0.23950 0.24879 0.24979 0.25108 Eigenvalues --- 0.25189 0.25566 0.27351 0.28682 0.29138 Eigenvalues --- 0.30623 0.31045 0.31359 0.31468 0.31522 Eigenvalues --- 0.31680 0.31824 0.31925 0.31940 0.31963 Eigenvalues --- 0.31994 0.32025 0.32053 0.32058 0.32505 Eigenvalues --- 0.33243 0.33299 0.33440 0.33493 0.36339 Eigenvalues --- 0.36628 0.37420 0.38372 0.40079 0.42507 Eigenvalues --- 0.42905 0.43034 0.43142 0.43925 0.46615 Eigenvalues --- 0.48573 0.50228 0.50368 0.50445 0.55645 Eigenvalues --- 0.55990 0.56503 0.58022 0.59168 0.62198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.58888368D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26941 -0.96163 -0.23220 0.01028 -0.18107 RFO-DIIS coefs: 0.09520 Iteration 1 RMS(Cart)= 0.02582439 RMS(Int)= 0.00024277 Iteration 2 RMS(Cart)= 0.00039309 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70211 -0.00008 -0.00053 0.00017 -0.00037 2.70174 R2 2.94649 0.00008 -0.00046 0.00024 -0.00022 2.94627 R3 2.86036 -0.00003 0.00025 -0.00022 0.00004 2.86039 R4 2.06983 -0.00007 0.00059 -0.00032 0.00027 2.07011 R5 1.83689 0.00011 -0.00062 0.00038 -0.00023 1.83665 R6 2.89768 -0.00000 -0.00025 0.00009 -0.00016 2.89752 R7 2.07972 -0.00001 0.00048 -0.00044 0.00004 2.07976 R8 2.71999 -0.00034 0.00222 -0.00115 0.00107 2.72106 R9 2.67324 0.00003 -0.00026 0.00061 0.00035 2.67359 R10 2.08436 -0.00001 0.00023 -0.00020 0.00003 2.08439 R11 2.06782 -0.00006 0.00037 -0.00029 0.00008 2.06791 R12 1.84093 0.00011 -0.00094 0.00060 -0.00034 1.84060 R13 2.70513 0.00014 -0.00095 0.00022 -0.00073 2.70440 R14 2.87556 0.00019 -0.00012 0.00031 0.00019 2.87574 R15 2.63641 -0.00034 0.00159 -0.00083 0.00076 2.63717 R16 2.07449 -0.00004 0.00070 -0.00047 0.00023 2.07472 R17 2.87054 0.00005 -0.00040 0.00023 -0.00017 2.87037 R18 2.67215 -0.00024 0.00006 -0.00003 0.00003 2.67219 R19 2.08060 -0.00005 0.00058 -0.00040 0.00018 2.08077 R20 2.68792 -0.00005 -0.00065 0.00029 -0.00036 2.68756 R21 2.08280 -0.00002 0.00056 -0.00031 0.00025 2.08305 R22 2.70074 -0.00021 0.00184 -0.00068 0.00116 2.70190 R23 2.74501 0.00028 -0.00233 0.00117 -0.00116 2.74386 R24 2.85316 -0.00004 -0.00073 0.00001 -0.00072 2.85244 R25 2.07671 -0.00003 0.00049 -0.00033 0.00016 2.07687 R26 2.64734 0.00020 -0.00042 0.00052 0.00010 2.64744 R27 2.63858 -0.00007 -0.00047 0.00018 -0.00029 2.63829 R28 2.62524 -0.00011 -0.00063 0.00017 -0.00046 2.62478 R29 2.04935 -0.00003 0.00067 -0.00037 0.00030 2.04964 R30 2.64974 0.00020 -0.00042 0.00051 0.00009 2.64983 R31 2.05160 -0.00003 0.00048 -0.00034 0.00015 2.05175 R32 2.64741 -0.00004 -0.00029 0.00013 -0.00017 2.64724 R33 2.57873 -0.00004 0.00005 -0.00016 -0.00011 2.57862 R34 2.63700 0.00014 -0.00053 0.00048 -0.00005 2.63695 R35 2.04842 -0.00003 0.00041 -0.00028 0.00012 2.04854 R36 2.05577 -0.00004 0.00062 -0.00037 0.00026 2.05603 R37 2.68071 0.00002 0.00001 0.00004 0.00005 2.68076 R38 2.07528 -0.00005 0.00058 -0.00038 0.00020 2.07548 R39 2.07523 -0.00004 0.00039 -0.00030 0.00009 2.07531 R40 2.06279 -0.00003 0.00031 -0.00023 0.00008 2.06288 R41 2.69064 0.00008 -0.00060 0.00032 -0.00027 2.69036 R42 2.07186 -0.00005 0.00052 -0.00035 0.00017 2.07203 R43 2.07792 -0.00004 0.00054 -0.00034 0.00020 2.07812 R44 2.06361 -0.00004 0.00048 -0.00032 0.00016 2.06377 A1 1.93789 0.00002 0.00129 -0.00070 0.00059 1.93848 A2 2.00485 0.00003 -0.00033 0.00032 0.00000 2.00485 A3 1.83199 -0.00003 -0.00042 0.00063 0.00021 1.83221 A4 1.84851 -0.00001 0.00009 -0.00026 -0.00017 1.84834 A5 1.91729 -0.00004 -0.00084 0.00013 -0.00070 1.91659 A6 1.92381 0.00002 0.00016 -0.00014 0.00002 1.92384 A7 1.88609 -0.00012 0.00098 -0.00046 0.00052 1.88662 A8 1.96217 -0.00015 0.00051 -0.00039 0.00013 1.96229 A9 1.88133 0.00001 0.00136 -0.00048 0.00089 1.88222 A10 1.96261 0.00006 -0.00121 0.00045 -0.00076 1.96185 A11 1.88819 0.00004 -0.00164 0.00084 -0.00081 1.88739 A12 1.85610 0.00007 0.00092 -0.00031 0.00060 1.85670 A13 1.91209 -0.00003 -0.00002 -0.00007 -0.00009 1.91200 A14 1.95700 -0.00011 -0.00075 0.00009 -0.00065 1.95634 A15 1.90322 0.00002 0.00103 -0.00036 0.00067 1.90389 A16 1.89497 0.00005 0.00217 -0.00115 0.00101 1.89599 A17 1.95843 0.00005 -0.00163 0.00089 -0.00074 1.95769 A18 1.87177 0.00002 -0.00170 0.00115 -0.00054 1.87123 A19 1.87548 -0.00002 0.00104 -0.00071 0.00033 1.87580 A20 1.85445 -0.00013 -0.00193 0.00148 -0.00045 1.85400 A21 2.02925 0.00007 -0.00184 0.00136 -0.00048 2.02878 A22 1.84073 -0.00009 0.00207 -0.00125 0.00082 1.84155 A23 1.97934 -0.00000 -0.00031 0.00030 -0.00000 1.97934 A24 1.81876 0.00001 0.00134 -0.00080 0.00054 1.81929 A25 1.91862 0.00005 -0.00053 0.00021 -0.00031 1.91831 A26 1.96756 0.00001 -0.00135 0.00088 -0.00048 1.96708 A27 1.93601 0.00001 -0.00103 0.00056 -0.00047 1.93554 A28 1.92627 -0.00004 -0.00100 0.00047 -0.00053 1.92575 A29 2.06925 0.00002 0.00018 0.00006 0.00025 2.06951 A30 1.85281 -0.00002 0.00093 -0.00086 0.00006 1.85287 A31 1.77912 0.00003 -0.00016 0.00022 0.00006 1.77918 A32 1.90698 -0.00000 0.00176 -0.00097 0.00078 1.90777 A33 1.92614 0.00002 -0.00159 0.00103 -0.00055 1.92559 A34 1.90789 0.00004 -0.00147 0.00088 -0.00058 1.90731 A35 2.05859 0.00000 -0.00017 0.00036 0.00019 2.05878 A36 1.90602 0.00001 0.00053 -0.00048 0.00005 1.90607 A37 1.76366 -0.00000 -0.00021 0.00019 -0.00002 1.76364 A38 1.90676 -0.00006 0.00132 -0.00105 0.00027 1.90703 A39 1.91302 0.00001 0.00006 0.00003 0.00009 1.91311 A40 1.84104 0.00007 -0.00122 0.00040 -0.00083 1.84021 A41 1.87354 -0.00006 -0.00008 -0.00031 -0.00040 1.87314 A42 1.93524 0.00003 -0.00008 -0.00019 -0.00027 1.93497 A43 1.92178 0.00004 -0.00063 0.00064 0.00002 1.92179 A44 1.95646 0.00003 0.00058 0.00019 0.00078 1.95724 A45 1.83876 -0.00001 0.00179 -0.00063 0.00116 1.83992 A46 1.93488 -0.00003 -0.00148 0.00028 -0.00120 1.93368 A47 1.84063 0.00000 0.00073 0.00045 0.00117 1.84179 A48 2.13594 -0.00012 -0.00004 -0.00042 -0.00047 2.13547 A49 2.07675 0.00010 0.00023 0.00033 0.00055 2.07730 A50 2.07016 0.00002 -0.00028 0.00010 -0.00019 2.06998 A51 2.10652 -0.00000 0.00013 -0.00001 0.00012 2.10663 A52 2.08195 -0.00002 0.00024 -0.00012 0.00012 2.08207 A53 2.09457 0.00003 -0.00040 0.00013 -0.00027 2.09430 A54 2.09912 -0.00002 0.00021 -0.00022 -0.00000 2.09912 A55 2.11591 0.00006 -0.00013 0.00027 0.00014 2.11605 A56 2.06815 -0.00003 -0.00009 -0.00005 -0.00014 2.06801 A57 2.08747 0.00003 -0.00034 0.00033 -0.00001 2.08746 A58 2.02035 -0.00005 0.00027 -0.00030 -0.00003 2.02031 A59 2.17536 0.00002 0.00007 -0.00003 0.00004 2.17540 A60 2.08411 -0.00002 0.00009 -0.00021 -0.00011 2.08400 A61 2.11359 0.00001 -0.00020 0.00008 -0.00012 2.11347 A62 2.08547 0.00002 0.00011 0.00013 0.00023 2.08571 A63 2.11893 0.00000 0.00019 0.00000 0.00019 2.11913 A64 2.08751 0.00000 -0.00030 0.00010 -0.00020 2.08731 A65 2.07671 -0.00000 0.00012 -0.00011 0.00002 2.07673 A66 2.06506 -0.00002 0.00023 -0.00018 0.00006 2.06511 A67 1.94780 0.00001 -0.00031 0.00019 -0.00011 1.94769 A68 1.94785 0.00000 -0.00009 -0.00003 -0.00012 1.94773 A69 1.84841 -0.00000 -0.00012 0.00008 -0.00004 1.84838 A70 1.90482 -0.00001 0.00039 -0.00026 0.00013 1.90495 A71 1.90672 0.00000 0.00002 -0.00002 0.00001 1.90673 A72 1.90698 -0.00000 0.00010 0.00004 0.00014 1.90712 A73 1.98688 0.00007 -0.00073 0.00046 -0.00028 1.98661 A74 1.94721 -0.00001 0.00013 -0.00004 0.00008 1.94729 A75 1.93542 -0.00001 0.00015 -0.00006 0.00008 1.93550 A76 1.86016 -0.00001 0.00006 0.00001 0.00007 1.86023 A77 1.90148 0.00001 0.00009 -0.00010 -0.00002 1.90146 A78 1.91321 0.00002 -0.00027 0.00014 -0.00013 1.91308 A79 1.90572 0.00001 -0.00016 0.00006 -0.00010 1.90562 D1 1.22584 0.00000 0.00743 -0.00168 0.00575 1.23160 D2 -0.87085 -0.00002 0.00656 -0.00104 0.00552 -0.86533 D3 -2.98658 -0.00004 0.00685 -0.00151 0.00535 -2.98123 D4 1.07379 -0.00003 -0.00465 0.00227 -0.00237 1.07142 D5 -1.00567 0.00000 -0.00381 0.00178 -0.00203 -1.00770 D6 -3.11508 -0.00000 -0.00396 0.00192 -0.00204 -3.11712 D7 -3.02214 0.00001 -0.00418 0.00207 -0.00211 -3.02426 D8 1.18158 0.00005 -0.00335 0.00158 -0.00178 1.17981 D9 -0.92782 0.00004 -0.00349 0.00171 -0.00179 -0.92961 D10 -0.94481 0.00001 -0.00438 0.00183 -0.00256 -0.94736 D11 -3.02427 0.00004 -0.00355 0.00134 -0.00222 -3.02649 D12 1.14951 0.00003 -0.00370 0.00147 -0.00223 1.14728 D13 -3.13766 -0.00002 0.00503 -0.00235 0.00268 -3.13499 D14 -1.13798 0.00001 0.00356 -0.00122 0.00234 -1.13564 D15 1.06031 0.00003 0.00399 -0.00132 0.00267 1.06297 D16 1.00013 -0.00006 0.00353 -0.00148 0.00205 1.00218 D17 2.99982 -0.00003 0.00206 -0.00035 0.00171 3.00152 D18 -1.08509 -0.00001 0.00248 -0.00045 0.00203 -1.08305 D19 -1.07289 -0.00001 0.00439 -0.00142 0.00297 -1.06992 D20 0.92680 0.00001 0.00291 -0.00028 0.00263 0.92942 D21 3.12508 0.00003 0.00334 -0.00039 0.00296 3.12803 D22 -1.19297 0.00003 -0.00372 0.00053 -0.00318 -1.19615 D23 0.98685 0.00003 -0.00558 0.00148 -0.00410 0.98275 D24 3.02531 0.00005 -0.00257 -0.00021 -0.00277 3.02254 D25 0.88248 -0.00001 -0.00278 0.00025 -0.00253 0.87995 D26 3.06229 -0.00002 -0.00465 0.00120 -0.00345 3.05885 D27 -1.18242 -0.00000 -0.00163 -0.00049 -0.00212 -1.18454 D28 2.93521 0.00001 -0.00315 0.00042 -0.00273 2.93248 D29 -1.16816 0.00000 -0.00502 0.00137 -0.00365 -1.17180 D30 0.87031 0.00002 -0.00200 -0.00032 -0.00232 0.86799 D31 0.99987 0.00004 0.00047 -0.00008 0.00039 1.00026 D32 -3.12858 -0.00006 0.00099 -0.00050 0.00048 -3.12810 D33 -1.09177 0.00000 -0.00045 0.00028 -0.00018 -1.09196 D34 0.92193 -0.00003 0.01074 -0.00268 0.00806 0.92999 D35 -1.22708 -0.00001 0.01117 -0.00295 0.00822 -1.21886 D36 3.00053 -0.00003 0.01188 -0.00331 0.00858 3.00910 D37 -1.01827 -0.00004 0.00025 -0.00001 0.00024 -1.01803 D38 1.08208 -0.00004 0.00080 -0.00040 0.00040 1.08248 D39 -3.09390 -0.00002 0.00025 -0.00008 0.00017 -3.09372 D40 1.06314 -0.00004 0.00055 -0.00064 -0.00009 1.06305 D41 3.10434 -0.00003 -0.00032 0.00007 -0.00026 3.10408 D42 -1.00141 -0.00001 -0.00154 0.00077 -0.00077 -1.00218 D43 -1.07664 -0.00001 -0.00005 -0.00037 -0.00041 -1.07705 D44 0.96457 -0.00000 -0.00092 0.00034 -0.00058 0.96399 D45 -3.14118 0.00002 -0.00214 0.00104 -0.00109 3.14091 D46 3.03676 -0.00008 0.00268 -0.00189 0.00079 3.03755 D47 -1.20522 -0.00006 0.00181 -0.00118 0.00062 -1.20460 D48 0.97222 -0.00004 0.00059 -0.00048 0.00011 0.97233 D49 1.21823 0.00003 -0.00160 0.00073 -0.00087 1.21735 D50 -3.00935 -0.00004 0.00046 -0.00051 -0.00005 -3.00940 D51 -0.82140 0.00001 -0.00240 0.00117 -0.00123 -0.82264 D52 -1.13259 -0.00000 -0.00064 0.00018 -0.00046 -1.13304 D53 2.96786 -0.00002 0.00039 -0.00078 -0.00039 2.96748 D54 0.95217 -0.00000 -0.00008 -0.00050 -0.00058 0.95159 D55 2.93667 -0.00001 -0.00023 -0.00028 -0.00051 2.93616 D56 0.75393 -0.00003 0.00080 -0.00124 -0.00044 0.75350 D57 -1.26176 -0.00001 0.00033 -0.00096 -0.00064 -1.26239 D58 0.89848 -0.00005 0.00092 -0.00116 -0.00023 0.89824 D59 -1.28426 -0.00007 0.00195 -0.00212 -0.00016 -1.28442 D60 2.98324 -0.00005 0.00148 -0.00184 -0.00036 2.98288 D61 -2.69250 0.00007 0.00297 0.00102 0.00399 -2.68851 D62 -0.57476 0.00005 0.00168 0.00182 0.00351 -0.57126 D63 1.44952 0.00007 0.00295 0.00125 0.00420 1.45372 D64 -2.71304 -0.00003 -0.00081 -0.00153 -0.00233 -2.71538 D65 -0.63577 0.00002 -0.00288 -0.00010 -0.00297 -0.63874 D66 1.37527 -0.00005 -0.00146 -0.00118 -0.00264 1.37263 D67 0.29907 0.00001 0.00408 0.00113 0.00521 0.30428 D68 2.44144 0.00002 0.00470 0.00105 0.00574 2.44718 D69 -1.69391 0.00004 0.00232 0.00172 0.00405 -1.68986 D70 0.19574 -0.00002 -0.00361 -0.00184 -0.00545 0.19029 D71 -1.93345 -0.00003 -0.00382 -0.00151 -0.00533 -1.93878 D72 2.24374 -0.00000 -0.00348 -0.00156 -0.00505 2.23869 D73 -0.30120 -0.00003 -0.04287 -0.00054 -0.04340 -0.34460 D74 2.86830 -0.00001 -0.03861 -0.00074 -0.03935 2.82894 D75 1.79236 -0.00006 -0.04263 -0.00094 -0.04357 1.74879 D76 -1.32133 -0.00005 -0.03838 -0.00115 -0.03953 -1.36085 D77 -2.44146 -0.00008 -0.04097 -0.00142 -0.04240 -2.48386 D78 0.72805 -0.00006 -0.03672 -0.00163 -0.03835 0.68969 D79 -3.10836 0.00003 0.00457 0.00010 0.00467 -3.10370 D80 0.05185 0.00004 0.00657 0.00006 0.00663 0.05847 D81 0.00542 0.00001 0.00034 0.00031 0.00065 0.00607 D82 -3.11756 0.00003 0.00234 0.00027 0.00261 -3.11495 D83 3.10388 -0.00003 -0.00429 -0.00008 -0.00437 3.09951 D84 -0.02957 -0.00004 -0.00536 -0.00011 -0.00548 -0.03505 D85 -0.01086 -0.00001 -0.00020 -0.00028 -0.00047 -0.01133 D86 3.13887 -0.00002 -0.00127 -0.00031 -0.00158 3.13729 D87 0.00290 -0.00000 -0.00014 -0.00002 -0.00016 0.00273 D88 -3.13413 0.00000 0.00027 0.00003 0.00029 -3.13384 D89 3.12574 -0.00002 -0.00215 0.00002 -0.00213 3.12360 D90 -0.01129 -0.00001 -0.00174 0.00006 -0.00168 -0.01297 D91 -0.00597 -0.00001 -0.00020 -0.00031 -0.00051 -0.00648 D92 3.14111 -0.00000 0.00032 0.00007 0.00039 3.14149 D93 3.13118 -0.00002 -0.00061 -0.00035 -0.00096 3.13022 D94 -0.00493 -0.00001 -0.00009 0.00003 -0.00006 -0.00499 D95 0.00067 0.00001 0.00035 0.00034 0.00069 0.00135 D96 -3.13625 0.00003 0.00069 0.00064 0.00133 -3.13493 D97 3.13626 0.00001 -0.00022 -0.00007 -0.00030 3.13596 D98 -0.00067 0.00002 0.00013 0.00022 0.00035 -0.00032 D99 3.13841 -0.00000 0.00827 -0.00159 0.00668 -3.13809 D100 0.00262 0.00001 0.00882 -0.00119 0.00763 0.01025 D101 0.00786 -0.00000 -0.00015 -0.00005 -0.00019 0.00767 D102 3.14136 0.00001 0.00092 -0.00002 0.00091 -3.14092 D103 -3.13833 -0.00001 -0.00049 -0.00034 -0.00083 -3.13915 D104 -0.00482 -0.00001 0.00058 -0.00031 0.00027 -0.00455 D105 -1.06931 -0.00000 -0.00867 0.00142 -0.00725 -1.07656 D106 1.06724 -0.00001 -0.00846 0.00120 -0.00725 1.05998 D107 3.14073 -0.00001 -0.00846 0.00129 -0.00717 3.13355 D108 -1.08467 0.00001 0.00237 -0.00017 0.00220 -1.08247 D109 1.03833 -0.00000 0.00267 -0.00038 0.00230 1.04063 D110 3.11061 0.00000 0.00259 -0.00033 0.00227 3.11287 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.128994 0.001800 NO RMS Displacement 0.025849 0.001200 NO Predicted change in Energy=-6.947406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051387 0.053555 0.028516 2 8 0 -0.150601 0.033031 1.454622 3 1 0 0.523479 0.634643 1.812810 4 6 0 1.250532 -0.656354 -0.452967 5 6 0 1.295440 -2.134255 -0.047005 6 8 0 1.435437 -2.297905 1.351310 7 1 0 0.721187 -1.776261 1.759246 8 1 0 0.398197 -2.643038 -0.437808 9 1 0 2.167646 -2.599414 -0.516424 10 1 0 2.105810 -0.146198 0.015516 11 8 0 1.395750 -0.624041 -1.885184 12 6 0 1.399530 0.672178 -2.491707 13 6 0 0.074809 1.309485 -2.098304 14 6 0 -0.022266 1.435771 -0.587746 15 8 0 -1.181528 2.249062 -0.456165 16 6 0 -1.126132 3.170207 -1.548272 17 8 0 -0.190804 2.632757 -2.520165 18 6 0 -2.498238 3.387122 -2.138781 19 6 0 -3.551015 2.484302 -1.940595 20 6 0 -4.787592 2.694894 -2.537072 21 6 0 -4.997699 3.817000 -3.351312 22 6 0 -3.954706 4.729956 -3.554006 23 6 0 -2.720410 4.506858 -2.942516 24 1 0 -1.915279 5.220597 -3.104049 25 1 0 -4.092393 5.608679 -4.173710 26 8 0 -6.245902 3.933148 -3.890277 27 6 0 -6.516890 5.046386 -4.726747 28 1 0 -6.405885 5.995410 -4.185185 29 1 0 -5.863899 5.057016 -5.609671 30 1 0 -7.554348 4.934191 -5.047278 31 1 0 -5.611601 2.004738 -2.383706 32 1 0 -3.398377 1.623824 -1.298186 33 1 0 -0.688753 4.122649 -1.217469 34 1 0 0.857827 1.982302 -0.211170 35 1 0 -0.711858 0.628157 -2.457972 36 8 0 2.458209 1.478129 -2.070820 37 6 0 3.730806 1.048895 -2.543167 38 1 0 3.982370 0.048516 -2.171401 39 1 0 3.758094 1.038565 -3.642473 40 1 0 4.460797 1.771848 -2.172844 41 1 0 1.467770 0.466488 -3.567998 42 1 0 -0.928362 -0.500037 -0.324287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429700 0.000000 3 H 1.962609 0.971915 0.000000 4 C 1.559099 2.465222 2.707216 0.000000 5 C 2.570245 3.007166 3.423687 1.533301 0.000000 6 O 3.080551 2.821250 3.105557 2.446281 1.414802 7 H 2.634487 2.031341 2.419589 2.535406 1.928852 8 H 2.773301 3.323224 3.977960 2.161855 1.103010 9 H 3.501330 4.023563 4.311350 2.149560 1.094290 10 H 2.166464 2.682264 2.518680 1.100561 2.147785 11 O 2.493109 3.738616 4.002536 1.439923 2.381115 12 C 2.973109 4.287764 4.392918 2.437962 3.723368 13 C 2.473186 3.781987 3.994186 2.820281 4.190121 14 C 1.513654 2.481011 2.588882 2.452584 3.843675 15 O 2.516423 3.102372 3.265217 3.788980 5.051361 16 C 3.654430 4.450945 4.521855 4.635817 6.021224 17 O 3.628705 4.749645 4.824659 4.143551 5.572239 18 C 4.668718 5.447373 5.685243 5.765843 7.018057 19 C 4.693967 5.394353 5.840445 5.927193 6.957362 20 C 5.999212 6.672392 7.167537 7.213411 8.156248 21 C 7.074797 7.804472 8.202375 8.212898 9.270355 22 C 7.066760 7.849757 8.101139 8.106990 9.326333 23 C 5.981858 6.778929 6.937578 6.973163 8.283443 24 H 6.323400 7.127862 7.152204 7.182559 8.587671 25 H 8.052815 8.848938 9.049073 9.035564 10.296187 26 O 8.293383 8.996197 9.446155 9.437964 10.414219 27 C 9.452175 10.191795 10.573366 10.541313 11.597158 28 H 9.666466 10.319204 10.617431 10.807226 11.938442 29 H 9.518880 10.382025 10.744729 10.480903 11.572111 30 H 10.289739 11.005069 11.436705 11.396833 12.380808 31 H 6.367253 6.960094 7.558248 7.609076 8.384429 32 H 3.927878 4.544956 5.102718 5.246520 6.141705 33 H 4.303050 4.914739 4.776849 5.213843 6.667523 34 H 2.145737 2.755259 2.454479 2.678655 4.143006 35 H 2.636098 3.997196 4.445861 3.085610 4.180063 36 O 3.568570 4.617677 4.420093 2.938018 4.300834 37 C 4.680731 5.663887 5.425226 3.664501 4.721682 38 H 4.594655 5.498157 5.308616 3.303452 4.061668 39 H 5.381315 6.501490 6.354998 4.396996 5.390626 40 H 5.306442 6.119395 5.716743 4.377208 5.458601 41 H 3.925974 5.294688 5.465625 3.318341 4.380748 42 H 1.095454 2.013353 2.821794 2.188281 2.773599 6 7 8 9 10 6 O 0.000000 7 H 0.974001 0.000000 8 H 2.096647 2.383836 0.000000 9 H 2.028661 2.819309 1.771732 0.000000 10 H 2.619844 2.759507 3.058701 2.510986 0.000000 11 O 3.643938 3.881303 2.677005 2.524168 2.084509 12 C 4.857103 4.952333 4.026391 3.898084 2.730336 13 C 5.173432 4.982000 4.299333 4.707632 3.272951 14 C 4.452546 4.047004 4.103164 4.591680 2.719423 15 O 5.548908 4.973087 5.140867 5.893074 4.094673 16 C 6.698467 6.230555 6.111508 6.723259 4.887681 17 O 6.476450 6.211645 5.702381 6.078888 4.407574 18 C 7.744292 7.226329 6.902570 7.761516 6.190525 19 C 7.653159 7.077637 6.644115 7.783028 6.538010 20 C 8.875452 8.294349 7.732582 8.971513 7.880767 21 C 10.044499 9.492525 8.907092 10.027419 8.803539 22 C 10.124554 9.613818 9.111504 10.021466 8.558518 23 C 9.056092 8.569057 8.192697 8.959806 7.327570 24 H 9.359775 8.919564 8.619616 9.193403 7.396170 25 H 11.117410 10.625811 10.110054 10.951558 9.438535 26 O 11.193892 10.632723 9.965431 11.173408 10.082032 27 C 12.414543 11.874610 11.195564 12.312848 11.126676 28 H 12.685353 12.104969 11.617278 12.682123 11.305494 29 H 12.483205 12.014906 11.191641 12.209332 11.055877 30 H 13.193232 12.642920 11.912371 13.107288 12.031662 31 H 9.062220 8.459563 7.842577 9.230474 8.363087 32 H 6.765024 6.154615 5.775841 7.030470 5.929154 33 H 7.234246 6.756175 6.896655 7.337344 5.249085 34 H 4.592945 4.245940 4.653644 4.775032 2.477774 35 H 5.261496 5.061598 4.001750 4.741135 3.828449 36 O 5.197640 5.317678 4.888189 4.373434 2.667474 37 C 5.624654 5.962388 5.400851 4.456603 3.258177 38 H 4.939843 5.423570 4.805841 3.611607 2.888252 39 H 6.439303 6.806219 5.925622 5.053375 4.185044 40 H 6.175382 6.483448 6.245502 5.206746 3.743499 41 H 5.642916 5.828108 4.539959 4.381973 3.691077 42 H 3.409912 2.948028 2.522915 3.745607 3.073575 11 12 13 14 15 11 O 0.000000 12 C 1.431108 0.000000 13 C 2.351346 1.521778 0.000000 14 C 2.817258 2.495925 1.518933 0.000000 15 O 4.115723 3.645799 2.271081 1.422197 0.000000 16 C 4.568339 3.675484 2.281903 2.269228 1.429782 17 O 3.677920 2.524647 1.414060 2.279347 2.321390 18 C 5.596149 4.763199 3.307383 3.513391 2.420765 19 C 5.842547 5.300511 3.814666 3.921950 2.805948 20 C 7.047979 6.509525 5.074921 5.300339 4.187199 21 C 7.921400 7.180067 5.795516 6.169480 5.040185 22 C 7.750977 6.801609 5.482307 5.925744 4.841692 23 C 6.662346 5.646406 4.330028 4.717679 3.694285 24 H 6.827030 5.661363 4.502085 4.923432 4.047185 25 H 8.614167 7.573598 6.336872 6.843846 5.794851 26 O 9.120484 8.428674 7.074332 7.475108 6.346429 27 C 10.140912 9.316587 8.020202 8.505763 7.384374 28 H 10.486784 9.598394 8.265129 8.630322 7.432000 29 H 9.942269 9.039132 7.851238 8.512216 7.507851 30 H 10.999866 10.240490 8.946451 9.426485 8.300667 31 H 7.500798 7.137460 5.735860 5.898293 4.837422 32 H 5.327394 5.034882 3.577992 3.455172 2.452416 33 H 5.227051 4.229699 3.045125 2.839026 2.081523 34 H 3.143996 2.685277 2.151063 1.102302 2.071268 35 H 2.517558 2.112116 1.101098 2.150703 2.618235 36 O 2.362710 1.395530 2.389516 2.890339 4.055753 37 C 2.946887 2.362078 3.692170 4.249576 5.470558 38 H 2.687909 2.676306 4.106630 4.524329 5.869436 39 H 3.381271 2.649779 4.003054 4.876500 6.001477 40 H 3.900968 3.268380 4.410921 4.766901 5.916972 41 H 2.006566 1.097893 2.193396 3.470104 4.458683 42 H 2.802369 3.389819 2.725410 2.153548 2.763879 16 17 18 19 20 16 C 0.000000 17 O 1.451987 0.000000 18 C 1.509447 2.457391 0.000000 19 C 2.550381 3.413058 1.400964 0.000000 20 C 3.822295 4.597239 2.424656 1.388976 0.000000 21 C 4.319529 5.019908 2.811109 2.420558 1.402232 22 C 3.802186 4.431031 2.434618 2.794463 2.422671 23 C 2.504451 3.176404 1.396123 2.405095 2.778640 24 H 2.692080 3.164119 2.152491 3.393607 3.866630 25 H 4.651642 5.178100 3.408457 3.878353 3.413507 26 O 5.681471 6.342905 4.172633 3.628061 2.343311 27 C 6.533224 7.121374 5.059672 4.808672 3.648926 28 H 6.543002 7.259956 5.124514 5.051370 4.028468 29 H 6.519313 6.899716 5.115007 5.042856 4.022303 30 H 7.528390 8.118170 6.034652 5.628508 4.355517 31 H 4.709109 5.458761 3.415260 2.161560 1.085738 32 H 2.759881 3.577668 2.150830 1.084625 2.147544 33 H 1.099034 2.040771 2.159642 3.376335 4.536553 34 H 2.671152 2.618048 4.117326 4.762437 6.147224 35 H 2.731519 2.072146 3.302260 3.431293 4.570478 36 O 3.997959 2.924439 5.311801 6.094269 7.362033 37 C 5.392553 4.229441 6.665720 7.446369 8.675970 38 H 6.019139 4.920906 7.290105 7.920746 9.167838 39 H 5.725839 4.403955 6.849708 7.642619 8.774628 40 H 5.793036 4.743331 7.144119 8.046780 9.301472 41 H 4.256491 2.922592 5.128546 5.648736 6.719982 42 H 3.874009 3.896187 4.568030 4.289177 5.477012 21 22 23 24 25 21 C 0.000000 22 C 1.400860 0.000000 23 C 2.414345 1.395414 0.000000 24 H 3.395959 2.145333 1.088004 0.000000 25 H 2.169339 1.084040 2.147600 2.456544 0.000000 26 O 1.364546 2.448992 3.695469 4.585845 2.743235 27 C 2.389801 2.835530 4.229400 4.882450 2.549551 28 H 2.724665 2.829847 4.164461 4.683453 2.345621 29 H 2.718111 2.824490 4.159076 4.679370 2.346178 30 H 3.265099 3.902435 5.289574 5.971371 3.633620 31 H 2.144162 3.397311 3.864176 4.952115 4.301220 32 H 3.403407 3.878954 3.387528 4.289230 4.962798 33 H 4.818062 4.061364 2.692774 2.503805 4.746831 34 H 6.893025 6.471834 5.161145 5.152225 7.304588 35 H 5.416199 5.342482 4.394700 4.791257 6.259183 36 O 7.918367 7.341642 6.062273 5.848164 8.024585 37 C 9.192513 8.581323 7.330428 7.042440 9.200692 38 H 9.809959 9.317975 8.086946 7.899526 10.006320 39 H 9.190669 8.551110 7.381735 7.068696 9.099357 40 H 9.748568 9.026556 7.722850 7.308581 9.585499 41 H 7.285271 6.897870 5.852920 5.853360 7.597659 42 H 6.660270 6.851472 5.927525 6.436360 7.883245 26 27 28 29 30 26 O 0.000000 27 C 1.418596 0.000000 28 H 2.089375 1.098298 0.000000 29 H 2.089335 1.098209 1.789830 0.000000 30 H 2.013149 1.091627 1.785598 1.785774 0.000000 31 H 2.528015 3.944745 4.449907 4.448247 4.410281 32 H 4.490023 5.761430 6.040747 6.037756 6.502793 33 H 6.169418 6.865529 6.708216 6.851760 7.903318 34 H 8.234355 9.174175 9.201051 9.153102 10.142302 35 H 6.603038 7.639796 8.013277 7.489427 8.489176 36 O 9.224917 10.016925 10.170965 9.725707 11.002498 37 C 10.472265 11.214420 11.398102 10.840980 12.195114 38 H 11.075308 11.905584 12.138233 11.569606 12.854429 39 H 10.417292 11.082128 11.321277 10.611342 12.046607 40 H 11.056862 11.736891 11.831009 11.366770 12.752509 41 H 8.462998 9.277551 9.640765 8.887899 10.175817 42 H 7.787531 9.020870 9.332771 9.120068 9.784742 31 32 33 34 35 31 H 0.000000 32 H 2.494355 0.000000 33 H 5.484531 3.686828 0.000000 34 H 6.824509 4.407424 2.825886 0.000000 35 H 5.089988 3.090929 3.708215 3.057081 0.000000 36 O 8.093024 5.909128 4.198222 2.504737 3.304794 37 C 9.392531 7.259874 5.544181 3.816211 4.463356 38 H 9.793679 7.597337 6.271199 4.164709 4.738553 39 H 9.503114 7.553363 5.930149 4.590863 4.642408 40 H 10.077296 7.909081 5.740808 4.107779 5.305251 41 H 7.340726 5.492801 4.852123 3.733366 2.451341 42 H 5.696300 3.400036 4.714277 3.060273 2.423284 36 37 38 39 40 36 O 0.000000 37 C 1.423677 0.000000 38 H 2.092122 1.096472 0.000000 39 H 2.086387 1.099693 1.787330 0.000000 40 H 2.026583 1.092102 1.788510 1.786422 0.000000 41 H 2.060565 2.551628 2.906612 2.361864 3.550863 42 H 4.293294 5.387992 5.275228 5.944790 6.133650 41 42 41 H 0.000000 42 H 4.146961 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260685 -1.275508 -0.240412 2 8 0 -2.696129 -2.250873 -1.190725 3 1 0 -3.011130 -1.782081 -1.981691 4 6 0 -3.471005 -0.492801 0.353966 5 6 0 -4.447814 -1.406834 1.103233 6 8 0 -5.133787 -2.282742 0.229225 7 1 0 -4.448657 -2.742127 -0.288694 8 1 0 -3.900591 -1.950128 1.891910 9 1 0 -5.201501 -0.784500 1.595297 10 1 0 -4.012661 -0.024118 -0.481607 11 8 0 -3.062190 0.520382 1.291893 12 6 0 -2.150608 1.507624 0.799510 13 6 0 -0.931280 0.733039 0.320899 14 6 0 -1.318494 -0.226577 -0.791018 15 8 0 -0.038501 -0.651176 -1.242655 16 6 0 0.800876 0.502293 -1.146572 17 8 0 0.136039 1.448900 -0.268966 18 6 0 2.173882 0.127689 -0.643624 19 6 0 2.420065 -1.067909 0.043865 20 6 0 3.688177 -1.357742 0.530839 21 6 0 4.741782 -0.451824 0.342470 22 6 0 4.510145 0.745269 -0.347256 23 6 0 3.231739 1.018377 -0.835385 24 1 0 3.059571 1.949838 -1.370633 25 1 0 5.308421 1.459947 -0.511978 26 8 0 5.947478 -0.829064 0.858195 27 6 0 7.050600 0.049151 0.702385 28 1 0 7.289639 0.213893 -0.356850 29 1 0 6.867029 1.018325 1.185155 30 1 0 7.895030 -0.441875 1.189704 31 1 0 3.890402 -2.284792 1.058580 32 1 0 1.612278 -1.779281 0.177434 33 1 0 0.866287 1.004356 -2.122036 34 1 0 -1.827186 0.332602 -1.593278 35 1 0 -0.572885 0.158562 1.189199 36 8 0 -2.670857 2.269404 -0.247646 37 6 0 -3.710021 3.158136 0.148777 38 1 0 -4.574224 2.614871 0.549111 39 1 0 -3.350931 3.867424 0.908573 40 1 0 -4.006308 3.710040 -0.745820 41 1 0 -1.936648 2.137206 1.673133 42 1 0 -1.766536 -1.851102 0.549858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6067876 0.1215422 0.1097780 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1908.4968127099 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000190 0.000176 0.000276 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12493287 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067406 0.000170493 0.000242593 2 8 -0.000281159 -0.000217197 -0.000027295 3 1 0.000215058 0.000086102 -0.000016887 4 6 0.000284388 -0.000068931 -0.000698532 5 6 -0.000143224 -0.000164174 0.000067396 6 8 0.000124633 -0.000188412 -0.000050134 7 1 -0.000099397 0.000259284 0.000065069 8 1 0.000086561 0.000007273 -0.000091961 9 1 -0.000079718 0.000117855 0.000007299 10 1 -0.000087293 0.000018060 -0.000013674 11 8 -0.000155948 -0.000094462 0.000753891 12 6 0.000674596 0.000645651 -0.000344126 13 6 -0.000213210 0.000422626 -0.000096383 14 6 -0.000197506 -0.000250448 0.000151849 15 8 -0.000008628 0.000222475 -0.000444231 16 6 -0.000458706 0.000059549 0.000911209 17 8 0.000329285 -0.000501911 -0.000356159 18 6 0.000301327 0.000412844 -0.000117080 19 6 -0.000223310 -0.000313879 0.000040045 20 6 -0.000004702 -0.000355412 0.000256354 21 6 0.000017385 0.000333363 -0.000189234 22 6 -0.000277424 0.000083430 -0.000211391 23 6 0.000262797 -0.000024591 0.000170970 24 1 -0.000085765 -0.000056097 0.000016459 25 1 0.000004945 -0.000040248 0.000073456 26 8 0.000055070 -0.000125805 -0.000017029 27 6 -0.000002970 0.000107294 0.000017816 28 1 -0.000000422 -0.000080918 -0.000076918 29 1 -0.000056659 0.000004451 0.000064329 30 1 0.000060423 0.000013712 0.000022904 31 1 0.000038267 0.000079162 -0.000027022 32 1 -0.000006744 0.000092212 -0.000025914 33 1 0.000055594 -0.000057400 -0.000133897 34 1 -0.000014717 -0.000078844 -0.000119678 35 1 0.000194728 -0.000077874 0.000073835 36 8 -0.000498789 -0.000326394 -0.000083868 37 6 0.000278335 -0.000045760 -0.000068417 38 1 -0.000040075 0.000092709 -0.000037924 39 1 -0.000017025 -0.000004769 0.000099794 40 1 -0.000073599 -0.000052428 -0.000031743 41 1 -0.000017553 -0.000125902 0.000131611 42 1 0.000128558 0.000023312 0.000112618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911209 RMS 0.000227558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580395 RMS 0.000100010 Search for a local minimum. Step number 13 out of a maximum of 243 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 11 12 13 DE= -7.22D-06 DEPred=-6.95D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.6730D+00 3.1907D-01 Trust test= 1.04D+00 RLast= 1.06D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00365 0.00500 0.00827 0.01072 Eigenvalues --- 0.01152 0.01372 0.01398 0.01478 0.01532 Eigenvalues --- 0.01889 0.01996 0.02351 0.02651 0.02724 Eigenvalues --- 0.02800 0.02814 0.02821 0.02827 0.02836 Eigenvalues --- 0.02846 0.02847 0.03216 0.04324 0.04552 Eigenvalues --- 0.04715 0.04779 0.05148 0.05291 0.05803 Eigenvalues --- 0.06076 0.06279 0.06456 0.06573 0.06645 Eigenvalues --- 0.07086 0.07638 0.07797 0.08042 0.08906 Eigenvalues --- 0.09681 0.10049 0.10123 0.10607 0.10658 Eigenvalues --- 0.11226 0.11837 0.14484 0.14893 0.15633 Eigenvalues --- 0.15807 0.15974 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16055 Eigenvalues --- 0.16141 0.16609 0.17284 0.18545 0.19386 Eigenvalues --- 0.19598 0.20612 0.21423 0.22009 0.22881 Eigenvalues --- 0.23483 0.23944 0.24879 0.24979 0.25118 Eigenvalues --- 0.25188 0.25529 0.27346 0.28167 0.29131 Eigenvalues --- 0.30622 0.31057 0.31355 0.31467 0.31524 Eigenvalues --- 0.31678 0.31825 0.31927 0.31941 0.31964 Eigenvalues --- 0.31994 0.32026 0.32053 0.32058 0.32547 Eigenvalues --- 0.33241 0.33298 0.33433 0.33493 0.36316 Eigenvalues --- 0.36427 0.37063 0.38132 0.40350 0.42384 Eigenvalues --- 0.42857 0.43034 0.43140 0.44044 0.46604 Eigenvalues --- 0.48537 0.50198 0.50361 0.50419 0.55640 Eigenvalues --- 0.56038 0.56467 0.57994 0.59154 0.61644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.30659619D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.70692 -2.00000 1.10914 0.29010 -0.10617 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02459643 RMS(Int)= 0.00019986 Iteration 2 RMS(Cart)= 0.00033046 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70174 -0.00004 0.00001 -0.00036 -0.00036 2.70138 R2 2.94627 0.00007 0.00032 0.00021 0.00053 2.94680 R3 2.86039 -0.00003 -0.00009 -0.00023 -0.00032 2.86007 R4 2.07011 -0.00015 -0.00013 0.00017 0.00003 2.07014 R5 1.83665 0.00020 0.00013 -0.00004 0.00009 1.83675 R6 2.89752 -0.00003 0.00010 -0.00003 0.00007 2.89759 R7 2.07976 -0.00007 0.00004 0.00012 0.00016 2.07992 R8 2.72106 -0.00052 -0.00089 0.00002 -0.00087 2.72019 R9 2.67359 0.00001 0.00008 0.00031 0.00039 2.67398 R10 2.08439 -0.00004 -0.00003 -0.00001 -0.00003 2.08436 R11 2.06791 -0.00012 -0.00005 -0.00001 -0.00006 2.06785 R12 1.84060 0.00024 0.00019 -0.00016 0.00003 1.84063 R13 2.70440 0.00022 0.00056 -0.00001 0.00055 2.70495 R14 2.87574 0.00019 0.00025 0.00064 0.00089 2.87663 R15 2.63717 -0.00049 -0.00064 -0.00016 -0.00079 2.63638 R16 2.07472 -0.00011 -0.00009 0.00012 0.00003 2.07475 R17 2.87037 0.00006 0.00013 0.00013 0.00027 2.87063 R18 2.67219 -0.00024 -0.00030 -0.00045 -0.00075 2.67144 R19 2.08077 -0.00012 -0.00007 0.00006 -0.00001 2.08076 R20 2.68756 0.00005 0.00004 -0.00046 -0.00042 2.68714 R21 2.08305 -0.00009 -0.00007 0.00020 0.00013 2.08318 R22 2.70190 -0.00037 -0.00075 0.00025 -0.00050 2.70139 R23 2.74386 0.00058 0.00086 -0.00006 0.00080 2.74465 R24 2.85244 -0.00005 0.00009 -0.00096 -0.00087 2.85157 R25 2.07687 -0.00007 -0.00005 0.00011 0.00006 2.07693 R26 2.64744 0.00031 0.00017 0.00041 0.00058 2.64802 R27 2.63829 -0.00005 -0.00003 -0.00048 -0.00051 2.63778 R28 2.62478 -0.00007 -0.00001 -0.00067 -0.00068 2.62410 R29 2.04964 -0.00009 -0.00009 0.00024 0.00014 2.04979 R30 2.64983 0.00030 0.00016 0.00044 0.00060 2.65044 R31 2.05175 -0.00008 -0.00006 0.00006 -0.00000 2.05174 R32 2.64724 -0.00004 -0.00004 -0.00031 -0.00035 2.64689 R33 2.57862 -0.00006 -0.00001 -0.00016 -0.00017 2.57845 R34 2.63695 0.00026 0.00016 0.00022 0.00038 2.63733 R35 2.04854 -0.00008 -0.00005 0.00003 -0.00002 2.04852 R36 2.05603 -0.00010 -0.00010 0.00013 0.00003 2.05606 R37 2.68076 0.00002 0.00000 0.00010 0.00011 2.68086 R38 2.07548 -0.00011 -0.00009 0.00009 -0.00000 2.07548 R39 2.07531 -0.00009 -0.00005 0.00000 -0.00005 2.07527 R40 2.06288 -0.00007 -0.00004 0.00001 -0.00003 2.06285 R41 2.69036 0.00015 0.00021 -0.00005 0.00016 2.69052 R42 2.07203 -0.00011 -0.00010 0.00004 -0.00006 2.07197 R43 2.07812 -0.00010 -0.00011 0.00007 -0.00004 2.07808 R44 2.06377 -0.00009 -0.00008 0.00004 -0.00004 2.06373 A1 1.93848 -0.00000 -0.00009 0.00065 0.00057 1.93905 A2 2.00485 0.00011 0.00002 -0.00022 -0.00020 2.00465 A3 1.83221 -0.00005 -0.00021 0.00028 0.00006 1.83227 A4 1.84834 -0.00005 0.00005 -0.00024 -0.00019 1.84815 A5 1.91659 -0.00002 0.00006 -0.00080 -0.00073 1.91585 A6 1.92384 0.00000 0.00018 0.00029 0.00046 1.92430 A7 1.88662 -0.00018 -0.00035 0.00028 -0.00007 1.88654 A8 1.96229 -0.00021 -0.00027 -0.00034 -0.00061 1.96168 A9 1.88222 -0.00000 -0.00043 0.00049 0.00006 1.88228 A10 1.96185 0.00011 0.00037 -0.00033 0.00004 1.96190 A11 1.88739 0.00010 0.00021 -0.00067 -0.00047 1.88692 A12 1.85670 0.00005 -0.00009 0.00056 0.00047 1.85717 A13 1.91200 -0.00004 0.00023 0.00029 0.00051 1.91251 A14 1.95634 -0.00017 0.00019 -0.00052 -0.00033 1.95601 A15 1.90389 -0.00001 -0.00026 0.00049 0.00024 1.90413 A16 1.89599 -0.00001 -0.00039 0.00096 0.00057 1.89656 A17 1.95769 0.00013 0.00031 -0.00056 -0.00025 1.95744 A18 1.87123 0.00008 0.00025 -0.00051 -0.00026 1.87097 A19 1.87580 -0.00002 -0.00014 0.00020 0.00006 1.87586 A20 1.85400 -0.00008 0.00048 -0.00073 -0.00025 1.85375 A21 2.02878 0.00013 0.00044 0.00038 0.00082 2.02960 A22 1.84155 -0.00017 -0.00051 0.00024 -0.00028 1.84127 A23 1.97934 0.00001 0.00008 0.00003 0.00011 1.97945 A24 1.81929 0.00002 -0.00049 -0.00005 -0.00054 1.81875 A25 1.91831 0.00006 0.00032 -0.00000 0.00032 1.91863 A26 1.96708 0.00006 0.00011 -0.00024 -0.00013 1.96696 A27 1.93554 0.00001 0.00041 0.00003 0.00044 1.93598 A28 1.92575 0.00000 -0.00018 -0.00094 -0.00112 1.92463 A29 2.06951 -0.00002 -0.00003 0.00026 0.00023 2.06974 A30 1.85287 -0.00002 -0.00025 -0.00060 -0.00085 1.85202 A31 1.77918 0.00004 0.00009 0.00045 0.00054 1.77972 A32 1.90777 -0.00007 -0.00012 0.00098 0.00086 1.90863 A33 1.92559 0.00006 0.00049 -0.00001 0.00047 1.92606 A34 1.90731 0.00004 0.00044 0.00015 0.00059 1.90790 A35 2.05878 0.00001 0.00005 0.00030 0.00035 2.05914 A36 1.90607 0.00002 -0.00014 -0.00022 -0.00036 1.90571 A37 1.76364 0.00002 0.00002 -0.00000 0.00002 1.76366 A38 1.90703 -0.00010 -0.00041 -0.00029 -0.00069 1.90634 A39 1.91311 -0.00000 0.00000 0.00004 0.00004 1.91315 A40 1.84021 0.00010 0.00031 -0.00088 -0.00058 1.83963 A41 1.87314 -0.00006 -0.00013 -0.00049 -0.00062 1.87252 A42 1.93497 -0.00001 0.00017 -0.00012 0.00006 1.93503 A43 1.92179 0.00007 0.00028 0.00049 0.00077 1.92256 A44 1.95724 0.00005 -0.00023 0.00068 0.00045 1.95769 A45 1.83992 -0.00005 -0.00041 0.00072 0.00031 1.84024 A46 1.93368 -0.00001 0.00028 -0.00122 -0.00093 1.93274 A47 1.84179 -0.00004 0.00000 0.00148 0.00147 1.84326 A48 2.13547 -0.00018 -0.00015 -0.00103 -0.00118 2.13429 A49 2.07730 0.00016 0.00009 0.00103 0.00112 2.07843 A50 2.06998 0.00002 0.00008 -0.00010 -0.00002 2.06996 A51 2.10663 -0.00001 -0.00004 0.00008 0.00004 2.10667 A52 2.08207 -0.00001 -0.00008 0.00004 -0.00004 2.08202 A53 2.09430 0.00002 0.00013 -0.00015 -0.00003 2.09428 A54 2.09912 -0.00004 -0.00004 -0.00007 -0.00011 2.09901 A55 2.11605 0.00006 0.00012 0.00040 0.00052 2.11657 A56 2.06801 -0.00002 -0.00008 -0.00033 -0.00041 2.06760 A57 2.08746 0.00006 0.00006 0.00010 0.00016 2.08762 A58 2.02031 -0.00009 -0.00008 -0.00027 -0.00035 2.01996 A59 2.17540 0.00003 0.00002 0.00017 0.00019 2.17558 A60 2.08400 -0.00003 -0.00001 -0.00019 -0.00020 2.08380 A61 2.11347 0.00002 0.00005 -0.00005 -0.00000 2.11346 A62 2.08571 0.00001 -0.00004 0.00024 0.00020 2.08591 A63 2.11913 -0.00000 -0.00005 0.00017 0.00012 2.11925 A64 2.08731 0.00001 0.00006 -0.00019 -0.00012 2.08718 A65 2.07673 -0.00001 -0.00001 0.00002 0.00001 2.07673 A66 2.06511 -0.00004 -0.00009 0.00008 -0.00001 2.06510 A67 1.94769 0.00003 0.00004 -0.00011 -0.00007 1.94761 A68 1.94773 0.00000 -0.00000 -0.00009 -0.00009 1.94763 A69 1.84838 0.00000 0.00002 -0.00002 -0.00000 1.84837 A70 1.90495 -0.00002 -0.00003 0.00007 0.00004 1.90499 A71 1.90673 -0.00001 0.00001 0.00006 0.00007 1.90680 A72 1.90712 -0.00001 -0.00004 0.00010 0.00007 1.90719 A73 1.98661 0.00011 0.00025 -0.00005 0.00020 1.98681 A74 1.94729 -0.00001 -0.00010 -0.00004 -0.00015 1.94715 A75 1.93550 -0.00002 -0.00010 -0.00002 -0.00012 1.93539 A76 1.86023 -0.00001 -0.00002 -0.00005 -0.00007 1.86015 A77 1.90146 0.00001 0.00005 0.00005 0.00010 1.90156 A78 1.91308 0.00002 0.00010 0.00003 0.00013 1.91321 A79 1.90562 0.00001 0.00008 0.00003 0.00011 1.90573 D1 1.23160 -0.00002 -0.00373 0.00144 -0.00230 1.22930 D2 -0.86533 -0.00004 -0.00374 0.00141 -0.00233 -0.86766 D3 -2.98123 -0.00007 -0.00383 0.00099 -0.00284 -2.98407 D4 1.07142 -0.00005 0.00127 -0.00039 0.00088 1.07230 D5 -1.00770 -0.00004 0.00145 0.00033 0.00179 -1.00592 D6 -3.11712 -0.00005 0.00123 -0.00015 0.00108 -3.11604 D7 -3.02426 0.00005 0.00127 -0.00042 0.00085 -3.02340 D8 1.17981 0.00006 0.00146 0.00030 0.00176 1.18157 D9 -0.92961 0.00005 0.00123 -0.00018 0.00106 -0.92855 D10 -0.94736 0.00002 0.00154 -0.00063 0.00091 -0.94646 D11 -3.02649 0.00003 0.00173 0.00009 0.00182 -3.02467 D12 1.14728 0.00002 0.00151 -0.00039 0.00111 1.14840 D13 -3.13499 -0.00008 -0.00091 0.00187 0.00096 -3.13403 D14 -1.13564 -0.00001 -0.00052 0.00216 0.00164 -1.13400 D15 1.06297 0.00001 -0.00060 0.00226 0.00166 1.06463 D16 1.00218 -0.00011 -0.00085 0.00135 0.00050 1.00268 D17 3.00152 -0.00004 -0.00045 0.00164 0.00119 3.00271 D18 -1.08305 -0.00002 -0.00053 0.00174 0.00121 -1.08184 D19 -1.06992 -0.00006 -0.00104 0.00229 0.00124 -1.06868 D20 0.92942 0.00000 -0.00065 0.00258 0.00193 0.93135 D21 3.12803 0.00002 -0.00073 0.00268 0.00195 3.12998 D22 -1.19615 0.00003 0.00203 -0.00127 0.00076 -1.19540 D23 0.98275 0.00007 0.00238 -0.00200 0.00038 0.98313 D24 3.02254 0.00003 0.00185 -0.00095 0.00091 3.02345 D25 0.87995 -0.00004 0.00147 -0.00132 0.00015 0.88010 D26 3.05885 0.00000 0.00182 -0.00204 -0.00022 3.05862 D27 -1.18454 -0.00003 0.00129 -0.00099 0.00030 -1.18424 D28 2.93248 -0.00001 0.00179 -0.00103 0.00076 2.93324 D29 -1.17180 0.00003 0.00214 -0.00175 0.00039 -1.17142 D30 0.86799 -0.00001 0.00161 -0.00070 0.00091 0.86890 D31 1.00026 0.00007 -0.00042 -0.00044 -0.00086 0.99940 D32 -3.12810 -0.00009 -0.00059 -0.00069 -0.00127 -3.12937 D33 -1.09196 0.00003 -0.00028 -0.00103 -0.00131 -1.09326 D34 0.92999 -0.00008 -0.00307 0.00473 0.00166 0.93165 D35 -1.21886 -0.00004 -0.00311 0.00489 0.00178 -1.21709 D36 3.00910 -0.00014 -0.00327 0.00528 0.00201 3.01111 D37 -1.01803 -0.00002 -0.00031 0.00019 -0.00013 -1.01816 D38 1.08248 -0.00005 -0.00021 0.00036 0.00015 1.08263 D39 -3.09372 -0.00002 0.00000 0.00038 0.00038 -3.09334 D40 1.06305 -0.00009 0.00025 -0.00012 0.00013 1.06317 D41 3.10408 -0.00004 0.00021 -0.00010 0.00011 3.10419 D42 -1.00218 0.00000 0.00063 -0.00045 0.00018 -1.00200 D43 -1.07705 -0.00003 0.00029 -0.00030 -0.00001 -1.07706 D44 0.96399 0.00001 0.00025 -0.00028 -0.00003 0.96395 D45 3.14091 0.00006 0.00067 -0.00063 0.00004 3.14095 D46 3.03755 -0.00013 -0.00057 -0.00017 -0.00073 3.03682 D47 -1.20460 -0.00009 -0.00061 -0.00015 -0.00075 -1.20535 D48 0.97233 -0.00004 -0.00019 -0.00049 -0.00068 0.97165 D49 1.21735 0.00008 0.00038 -0.00035 0.00002 1.21738 D50 -3.00940 -0.00009 -0.00000 -0.00004 -0.00004 -3.00944 D51 -0.82264 0.00004 0.00067 -0.00033 0.00034 -0.82229 D52 -1.13304 -0.00001 -0.00016 -0.00086 -0.00103 -1.13407 D53 2.96748 -0.00005 -0.00045 -0.00128 -0.00174 2.96574 D54 0.95159 -0.00002 -0.00031 -0.00121 -0.00152 0.95006 D55 2.93616 -0.00002 -0.00009 -0.00094 -0.00103 2.93513 D56 0.75350 -0.00006 -0.00038 -0.00136 -0.00174 0.75176 D57 -1.26239 -0.00003 -0.00024 -0.00129 -0.00153 -1.26392 D58 0.89824 -0.00007 -0.00064 -0.00155 -0.00220 0.89605 D59 -1.28442 -0.00012 -0.00093 -0.00197 -0.00290 -1.28732 D60 2.98288 -0.00009 -0.00079 -0.00191 -0.00269 2.98018 D61 -2.68851 0.00007 0.00055 0.00705 0.00760 -2.68090 D62 -0.57126 0.00009 0.00038 0.00634 0.00672 -0.56454 D63 1.45372 0.00006 0.00049 0.00769 0.00818 1.46190 D64 -2.71538 -0.00005 -0.00043 -0.00466 -0.00509 -2.72047 D65 -0.63874 0.00002 0.00016 -0.00432 -0.00416 -0.64290 D66 1.37263 -0.00009 -0.00028 -0.00463 -0.00492 1.36771 D67 0.30428 0.00002 0.00004 0.00833 0.00836 0.31265 D68 2.44718 0.00004 -0.00023 0.00878 0.00855 2.45574 D69 -1.68986 0.00007 0.00045 0.00749 0.00794 -1.68192 D70 0.19029 -0.00005 -0.00023 -0.00911 -0.00934 0.18095 D71 -1.93878 -0.00004 -0.00022 -0.00906 -0.00928 -1.94806 D72 2.23869 -0.00003 -0.00017 -0.00842 -0.00860 2.23009 D73 -0.34460 0.00001 0.00702 -0.04583 -0.03881 -0.38341 D74 2.82894 0.00001 0.00622 -0.04229 -0.03606 2.79288 D75 1.74879 -0.00004 0.00682 -0.04607 -0.03925 1.70954 D76 -1.36085 -0.00004 0.00603 -0.04253 -0.03651 -1.39736 D77 -2.48386 -0.00007 0.00635 -0.04553 -0.03918 -2.52304 D78 0.68969 -0.00007 0.00555 -0.04199 -0.03644 0.65325 D79 -3.10370 0.00001 -0.00080 0.00444 0.00364 -3.10005 D80 0.05847 0.00002 -0.00111 0.00656 0.00545 0.06392 D81 0.00607 0.00001 0.00000 0.00093 0.00093 0.00700 D82 -3.11495 0.00002 -0.00031 0.00305 0.00274 -3.11221 D83 3.09951 -0.00001 0.00075 -0.00406 -0.00331 3.09620 D84 -0.03505 -0.00002 0.00092 -0.00522 -0.00430 -0.03934 D85 -0.01133 -0.00001 -0.00002 -0.00063 -0.00065 -0.01198 D86 3.13729 -0.00001 0.00016 -0.00179 -0.00163 3.13566 D87 0.00273 -0.00000 0.00003 -0.00026 -0.00023 0.00250 D88 -3.13384 0.00000 -0.00004 0.00027 0.00022 -3.13362 D89 3.12360 -0.00001 0.00034 -0.00239 -0.00205 3.12155 D90 -0.01297 -0.00001 0.00027 -0.00186 -0.00160 -0.01456 D91 -0.00648 -0.00001 -0.00004 -0.00072 -0.00076 -0.00725 D92 3.14149 -0.00000 -0.00022 0.00017 -0.00006 3.14143 D93 3.13022 -0.00002 0.00003 -0.00123 -0.00120 3.12902 D94 -0.00499 -0.00001 -0.00015 -0.00035 -0.00050 -0.00548 D95 0.00135 0.00002 0.00003 0.00101 0.00104 0.00239 D96 -3.13493 0.00003 0.00005 0.00177 0.00182 -3.13311 D97 3.13596 0.00000 0.00022 0.00004 0.00026 3.13622 D98 -0.00032 0.00001 0.00024 0.00080 0.00105 0.00073 D99 -3.13809 -0.00004 -0.00204 0.00507 0.00304 -3.13505 D100 0.01025 -0.00003 -0.00223 0.00601 0.00378 0.01403 D101 0.00767 -0.00000 0.00000 -0.00033 -0.00033 0.00734 D102 -3.14092 -0.00000 -0.00017 0.00082 0.00064 -3.14027 D103 -3.13915 -0.00001 -0.00002 -0.00109 -0.00110 -3.14025 D104 -0.00455 -0.00001 -0.00019 0.00007 -0.00013 -0.00468 D105 -1.07656 0.00002 0.00191 -0.00606 -0.00415 -1.08070 D106 1.05998 0.00002 0.00190 -0.00611 -0.00422 1.05577 D107 3.13355 0.00001 0.00186 -0.00605 -0.00419 3.12936 D108 -1.08247 0.00000 -0.00052 0.00191 0.00139 -1.08108 D109 1.04063 -0.00001 -0.00060 0.00193 0.00133 1.04196 D110 3.11287 -0.00001 -0.00057 0.00193 0.00135 3.11422 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.121176 0.001800 NO RMS Displacement 0.024596 0.001200 NO Predicted change in Energy=-5.656308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048448 0.056101 0.033365 2 8 0 -0.147547 0.048181 1.459414 3 1 0 0.526420 0.653202 1.812164 4 6 0 1.255317 -0.654690 -0.442697 5 6 0 1.302935 -2.129127 -0.024498 6 8 0 1.442236 -2.280493 1.375478 7 1 0 0.725578 -1.758015 1.778134 8 1 0 0.406929 -2.643084 -0.411301 9 1 0 2.176353 -2.596858 -0.489009 10 1 0 2.109502 -0.139369 0.022311 11 8 0 1.400413 -0.633305 -1.874669 12 6 0 1.400249 0.657821 -2.492649 13 6 0 0.072966 1.294262 -2.104698 14 6 0 -0.023026 1.432746 -0.594998 15 8 0 -1.183290 2.245110 -0.469049 16 6 0 -1.126668 3.160586 -1.565502 17 8 0 -0.197319 2.612516 -2.537828 18 6 0 -2.499208 3.382473 -2.151964 19 6 0 -3.543000 2.462982 -1.982852 20 6 0 -4.779281 2.676400 -2.578095 21 6 0 -4.998672 3.818582 -3.361953 22 6 0 -3.965576 4.748566 -3.534363 23 6 0 -2.730958 4.521770 -2.924429 24 1 0 -1.933485 5.249078 -3.061717 25 1 0 -4.111263 5.643381 -4.128670 26 8 0 -6.246055 3.935602 -3.902401 27 6 0 -6.525400 5.066591 -4.711972 28 1 0 -6.429888 6.002631 -4.145438 29 1 0 -5.866644 5.107937 -5.589661 30 1 0 -7.559183 4.949842 -5.042544 31 1 0 -5.596619 1.973800 -2.447195 32 1 0 -3.383828 1.587674 -1.362309 33 1 0 -0.683366 4.112638 -1.241425 34 1 0 0.856723 1.984021 -0.224382 35 1 0 -0.710726 0.606554 -2.458659 36 8 0 2.456165 1.470472 -2.079157 37 6 0 3.730224 1.041233 -2.547794 38 1 0 3.984290 0.044418 -2.168334 39 1 0 3.757846 1.022682 -3.646963 40 1 0 4.457961 1.769045 -2.182656 41 1 0 1.468785 0.442326 -3.567017 42 1 0 -0.923678 -0.503423 -0.314435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429510 0.000000 3 H 1.962429 0.971964 0.000000 4 C 1.559379 2.465782 2.706708 0.000000 5 C 2.569981 3.007750 3.423106 1.533336 0.000000 6 O 3.079460 2.820847 3.104188 2.446208 1.415008 7 H 2.633315 2.031323 2.419667 2.535751 1.928871 8 H 2.773210 3.324142 3.977886 2.162049 1.102994 9 H 3.501543 4.024064 4.310518 2.149992 1.094259 10 H 2.166813 2.682295 2.517517 1.100645 2.147528 11 O 2.493005 3.738545 4.001463 1.439464 2.381201 12 C 2.973472 4.287906 4.392609 2.438441 3.724019 13 C 2.473681 3.782095 3.994795 2.821102 4.190423 14 C 1.513486 2.480552 2.589210 2.452498 3.843251 15 O 2.516356 3.101328 3.265151 3.788976 5.051028 16 C 3.654691 4.449255 4.519768 4.635826 6.021522 17 O 3.628837 4.749341 4.825468 4.144197 5.572322 18 C 4.674039 5.448841 5.684862 5.772065 7.025677 19 C 4.697883 5.404588 5.851293 5.925859 6.957420 20 C 6.005537 6.682962 7.177615 7.216125 8.161329 21 C 7.084431 7.809925 8.204740 8.224633 9.285693 22 C 7.077557 7.849127 8.095393 8.124734 9.347675 23 C 5.990543 6.775330 6.929043 6.988929 8.301585 24 H 6.332449 7.118957 7.136380 7.202930 8.610286 25 H 8.065154 8.845564 9.038999 9.058272 10.323258 26 O 8.303681 9.002939 9.449699 9.450445 10.431026 27 C 9.464361 10.195462 10.572157 10.559324 11.620395 28 H 9.671938 10.312015 10.606584 10.820933 11.954253 29 H 9.538914 10.392241 10.747229 10.508161 11.608143 30 H 10.301684 11.010636 11.437880 11.413360 12.402811 31 H 6.372828 6.975814 7.574808 7.607627 8.384945 32 H 3.926625 4.561325 5.122554 5.234076 6.129445 33 H 4.299268 4.909323 4.770292 5.208059 6.662277 34 H 2.145378 2.755215 2.455137 2.677562 4.142106 35 H 2.636626 3.997531 4.446643 3.085477 4.178986 36 O 3.568793 4.617761 4.419754 2.938767 4.302171 37 C 4.680944 5.664008 5.424405 3.665073 4.723340 38 H 4.594627 5.498423 5.307717 3.303615 4.063250 39 H 5.382097 6.502064 6.354581 4.398131 5.392842 40 H 5.305907 6.118558 5.714955 4.377086 5.459632 41 H 3.926056 5.294610 5.465172 3.318191 4.380561 42 H 1.095472 2.013253 2.821876 2.188001 2.772143 6 7 8 9 10 6 O 0.000000 7 H 0.974019 0.000000 8 H 2.096643 2.382962 0.000000 9 H 2.028626 2.819280 1.771733 0.000000 10 H 2.619297 2.760104 3.058654 2.511009 0.000000 11 O 3.643959 3.881152 2.677250 2.525406 2.084542 12 C 4.857763 4.952881 4.026744 3.899980 2.731954 13 C 5.173529 4.981835 4.299048 4.709087 3.275201 14 C 4.451732 4.046371 4.102560 4.591972 2.720348 15 O 5.547679 4.971782 5.140677 5.893407 4.095076 16 C 6.697311 6.229234 6.112830 6.724355 4.887090 17 O 6.476391 6.211345 5.701628 6.080260 4.410058 18 C 7.749001 7.229767 6.912516 7.770372 6.194437 19 C 7.657122 7.083967 6.644066 7.781038 6.537866 20 C 8.883063 8.303267 7.738777 8.975097 7.883273 21 C 10.056205 9.501893 8.926365 10.044533 8.811626 22 C 10.136994 9.621079 9.138315 10.047524 8.570205 23 C 9.065072 8.573065 8.215672 8.982641 7.337544 24 H 9.369025 8.921554 8.648032 9.223248 7.408936 25 H 11.132151 10.633251 10.143885 10.985572 9.453505 26 O 11.207393 10.643750 9.986445 11.192017 10.090792 27 C 12.430604 11.885848 11.224617 12.340274 11.138984 28 H 12.690981 12.104422 11.637621 12.703860 11.314392 29 H 12.510867 12.036739 11.236167 12.250319 11.074627 30 H 13.209629 12.655207 11.939844 13.132708 12.043101 31 H 9.069582 8.470538 7.842388 9.227377 8.363506 32 H 6.763808 6.159808 5.759650 7.013457 5.922544 33 H 7.227620 6.750365 6.893303 7.332221 5.241823 34 H 4.592217 4.246187 4.652672 4.774505 2.477720 35 H 5.260313 5.060096 4.000122 4.740949 3.829530 36 O 5.199259 5.319469 4.889014 4.376076 2.669819 37 C 5.626795 5.964674 5.402138 4.459688 3.259755 38 H 4.942252 5.426102 4.807010 3.614569 2.889211 39 H 6.441888 6.808715 5.927562 5.057160 4.187001 40 H 6.176865 6.485267 6.246234 5.209154 3.744220 41 H 5.642934 5.827906 4.539365 4.383084 3.692176 42 H 3.407540 2.944977 2.521516 3.744748 3.073453 11 12 13 14 15 11 O 0.000000 12 C 1.431400 0.000000 13 C 2.351711 1.522249 0.000000 14 C 2.816435 2.495456 1.519074 0.000000 15 O 4.115405 3.645423 2.271043 1.421974 0.000000 16 C 4.568953 3.675424 2.283204 2.268333 1.429515 17 O 3.678027 2.524895 1.413666 2.279655 2.320985 18 C 5.604499 4.769230 3.313448 3.515260 2.420215 19 C 5.834040 5.287174 3.802100 3.921446 2.811992 20 C 7.045394 6.501427 5.067416 5.301067 4.191090 21 C 7.935968 7.189734 5.802964 6.172949 5.040024 22 C 7.779008 6.827257 5.503270 5.931124 4.837826 23 C 6.689172 5.673042 4.353247 4.722416 3.688814 24 H 6.864866 5.702391 4.536772 4.929396 4.038384 25 H 8.651930 7.609806 6.365459 6.850545 5.789136 26 O 9.135375 8.437844 7.080850 7.478589 6.346437 27 C 10.166494 9.336945 8.035345 8.510885 7.382498 28 H 10.512166 9.623395 8.283747 8.633501 7.427085 29 H 9.978634 9.066573 7.871979 8.520655 7.506680 30 H 11.021856 10.256453 8.957896 9.431028 8.299665 31 H 7.488874 7.119692 5.720425 5.898161 4.843979 32 H 5.299455 5.002968 3.547768 3.450762 2.464245 33 H 5.221792 4.224071 3.043111 2.834738 2.081863 34 H 3.141567 2.683144 2.150728 1.102370 2.071155 35 H 2.516983 2.111871 1.101092 2.151455 2.620444 36 O 2.362690 1.395111 2.389841 2.889730 4.054398 37 C 2.947066 2.361955 3.692682 4.248951 5.469289 38 H 2.687373 2.675577 4.106656 4.523432 5.868092 39 H 3.382427 2.650250 4.003833 4.876232 6.000691 40 H 3.900608 3.268106 4.411312 4.765816 5.914964 41 H 2.006414 1.097908 2.193737 3.469774 4.458804 42 H 2.802249 3.390242 2.725805 2.153750 2.765092 16 17 18 19 20 16 C 0.000000 17 O 1.452408 0.000000 18 C 1.508986 2.457726 0.000000 19 C 2.549410 3.394693 1.401272 0.000000 20 C 3.821173 4.582584 2.424636 1.388615 0.000000 21 C 4.318866 5.018642 2.810975 2.420444 1.402550 22 C 3.802301 4.444722 2.434640 2.794576 2.422899 23 C 2.504646 3.195941 1.395854 2.405117 2.778662 24 H 2.692844 3.200030 2.152187 3.393644 3.866668 25 H 4.652086 5.199604 3.408489 3.878453 3.413724 26 O 5.680658 6.340333 4.172391 3.627642 2.343246 27 C 6.532949 7.126990 5.059655 4.808490 3.649024 28 H 6.546558 7.274764 5.127320 5.053713 4.030494 29 H 6.515627 6.905219 5.112202 5.040256 4.020481 30 H 7.527848 8.119959 6.034521 5.628136 4.355445 31 H 4.708110 5.437703 3.415475 2.161542 1.085736 32 H 2.758643 3.547674 2.151142 1.084700 2.147265 33 H 1.099066 2.041389 2.158589 3.383576 4.541584 34 H 2.667724 2.618787 4.115035 4.762267 6.146861 35 H 2.737484 2.072134 3.316392 3.419721 4.566363 36 O 3.994624 2.924999 5.311946 6.081474 7.352202 37 C 5.389430 4.230204 6.666627 7.432383 8.665239 38 H 6.016296 4.921130 7.292368 7.908474 9.159444 39 H 5.723774 4.404666 6.852325 7.625358 8.761267 40 H 5.788380 4.744388 7.141869 8.033483 9.290119 41 H 4.258095 2.923159 5.137295 5.631218 6.708754 42 H 3.877027 3.896172 4.578100 4.294651 5.486448 21 22 23 24 25 21 C 0.000000 22 C 1.400672 0.000000 23 C 2.414213 1.395614 0.000000 24 H 3.395855 2.145531 1.088021 0.000000 25 H 2.169157 1.084029 2.147894 2.456946 0.000000 26 O 1.364457 2.448867 3.695393 4.585873 2.743182 27 C 2.389765 2.835595 4.229648 4.882860 2.549702 28 H 2.726224 2.831770 4.167240 4.686142 2.346350 29 H 2.716338 2.822668 4.156871 4.677623 2.345753 30 H 3.265019 3.902452 5.289745 5.971741 3.633773 31 H 2.144189 3.397288 3.864183 4.952135 4.301101 32 H 3.403417 3.879109 3.387532 4.289215 4.962930 33 H 4.817154 4.053995 2.681888 2.483497 4.736015 34 H 6.891706 6.469410 5.157701 5.147459 7.301731 35 H 5.433189 5.376565 4.430259 4.838579 6.302557 36 O 7.920465 7.355425 6.077100 5.874718 8.046414 37 C 9.196203 8.599011 7.348665 7.074438 9.228644 38 H 9.816448 9.337849 8.106351 7.931374 10.036399 39 H 9.196460 8.575904 7.407445 7.113099 9.138150 40 H 9.747781 9.036627 7.733581 7.330345 9.603596 41 H 7.298571 6.933762 5.890044 5.910637 7.648749 42 H 6.676277 6.870551 5.943980 6.454343 7.905207 26 27 28 29 30 26 O 0.000000 27 C 1.418652 0.000000 28 H 2.089371 1.098296 0.000000 29 H 2.089299 1.098183 1.789832 0.000000 30 H 2.013185 1.091611 1.785629 1.785782 0.000000 31 H 2.527461 3.944262 4.450826 4.446440 4.409572 32 H 4.489674 5.761299 6.042858 6.035489 6.502452 33 H 6.168926 6.861784 6.710281 6.838431 7.901030 34 H 8.233223 9.172592 9.198837 9.151434 10.140920 35 H 6.618672 7.666797 8.041870 7.526561 8.511285 36 O 9.226576 10.026579 10.186850 9.737758 11.008854 37 C 10.475614 11.227867 11.419098 10.857758 12.204578 38 H 11.081890 11.922496 12.159949 11.592481 12.867635 39 H 10.422494 11.101017 11.350695 10.634575 12.060073 40 H 11.055652 11.743315 11.845717 11.373361 12.755711 41 H 8.475507 9.306005 9.676807 8.925667 10.197994 42 H 7.804239 9.041165 9.344714 9.151409 9.804236 31 32 33 34 35 31 H 0.000000 32 H 2.494496 0.000000 33 H 5.492591 3.698994 0.000000 34 H 6.825439 4.408429 2.817315 0.000000 35 H 5.073602 3.051238 3.711473 3.057173 0.000000 36 O 8.076887 5.884991 4.188018 2.502426 3.304477 37 C 9.373889 7.232822 5.533526 3.813673 4.463063 38 H 9.777223 7.571030 6.260719 4.162054 4.737453 39 H 9.478928 7.519466 5.921048 4.588545 4.642560 40 H 10.060143 7.886667 5.728140 4.104870 5.304987 41 H 7.315691 5.451643 4.848848 3.731575 2.450652 42 H 5.702778 3.394565 4.714349 3.060281 2.423860 36 37 38 39 40 36 O 0.000000 37 C 1.423761 0.000000 38 H 2.092069 1.096440 0.000000 39 H 2.086362 1.099673 1.787350 0.000000 40 H 2.026585 1.092079 1.788549 1.786453 0.000000 41 H 2.060517 2.551787 2.905583 2.362838 3.551311 42 H 4.293465 5.388197 5.274962 5.945705 6.133221 41 42 41 H 0.000000 42 H 4.147000 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264398 -1.275386 -0.243690 2 8 0 -2.694286 -2.247125 -1.199942 3 1 0 -3.005472 -1.775322 -1.990688 4 6 0 -3.477628 -0.492832 0.345668 5 6 0 -4.459261 -1.408558 1.086590 6 8 0 -5.139724 -2.282182 0.205682 7 1 0 -4.451047 -2.741265 -0.307816 8 1 0 -3.917218 -1.954248 1.877164 9 1 0 -5.216280 -0.787851 1.575514 10 1 0 -4.014482 -0.022135 -0.491979 11 8 0 -3.073498 0.517361 1.288136 12 6 0 -2.157126 1.505043 0.804760 13 6 0 -0.935214 0.729694 0.332523 14 6 0 -1.317617 -0.225857 -0.784739 15 8 0 -0.035922 -0.650140 -1.231116 16 6 0 0.801898 0.503862 -1.131876 17 8 0 0.137173 1.445073 -0.247709 18 6 0 2.176464 0.129055 -0.634758 19 6 0 2.416406 -1.048457 0.085975 20 6 0 3.685406 -1.337206 0.570245 21 6 0 4.746885 -0.448429 0.345563 22 6 0 4.521953 0.729391 -0.378335 23 6 0 3.241816 1.001605 -0.862987 24 1 0 3.074766 1.917810 -1.425528 25 1 0 5.326585 1.429318 -0.572728 26 8 0 5.952913 -0.823306 0.862000 27 6 0 7.063161 0.039537 0.673786 28 1 0 7.297835 0.169719 -0.391218 29 1 0 6.890945 1.024573 1.127717 30 1 0 7.905712 -0.444219 1.171483 31 1 0 3.883249 -2.250266 1.123419 32 1 0 1.602813 -1.747727 0.246163 33 1 0 0.864844 1.010946 -2.104938 34 1 0 -1.821349 0.337252 -1.587473 35 1 0 -0.584565 0.152620 1.202256 36 8 0 -2.668969 2.270401 -0.243370 37 6 0 -3.709690 3.159557 0.148287 38 1 0 -4.576797 2.616355 0.542289 39 1 0 -3.354448 3.866999 0.911575 40 1 0 -3.999820 3.713352 -0.747130 41 1 0 -1.948476 2.131314 1.682058 42 1 0 -1.776604 -1.854004 0.548343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6092191 0.1212381 0.1095915 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1908.1598523729 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000300 0.000189 0.000158 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12494759 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004501 0.000109550 0.000120580 2 8 -0.000236451 -0.000226672 0.000037986 3 1 0.000181188 0.000055568 -0.000021699 4 6 0.000221594 -0.000033663 -0.000442818 5 6 -0.000125978 -0.000204952 0.000188502 6 8 0.000073166 -0.000184296 -0.000152916 7 1 -0.000051462 0.000271390 0.000095013 8 1 0.000088425 0.000018877 -0.000116266 9 1 -0.000065362 0.000141871 -0.000029104 10 1 -0.000117855 0.000043330 -0.000051007 11 8 -0.000117233 -0.000107140 0.000556501 12 6 0.000389438 0.000514345 -0.000364089 13 6 0.000028817 0.000208187 0.000001956 14 6 -0.000092131 -0.000218496 0.000085375 15 8 -0.000161077 0.000200547 -0.000433745 16 6 -0.000437796 0.000135865 0.000873083 17 8 0.000263499 -0.000377325 -0.000458606 18 6 0.000296931 0.000332615 -0.000094666 19 6 -0.000128594 -0.000274900 0.000101865 20 6 -0.000089536 -0.000285159 0.000171390 21 6 0.000011224 0.000305594 -0.000119893 22 6 -0.000283561 0.000078034 -0.000195942 23 6 0.000255719 -0.000007439 0.000160308 24 1 -0.000082424 -0.000058936 -0.000007350 25 1 0.000023347 -0.000046052 0.000058857 26 8 0.000059093 -0.000129259 -0.000068256 27 6 0.000004654 0.000102894 0.000047326 28 1 0.000003969 -0.000074446 -0.000081052 29 1 -0.000059449 -0.000002428 0.000056168 30 1 0.000050677 0.000020738 0.000033426 31 1 0.000055625 0.000061441 -0.000008893 32 1 -0.000015614 0.000074324 -0.000064635 33 1 0.000080225 -0.000068097 -0.000092524 34 1 -0.000040124 -0.000063926 -0.000095630 35 1 0.000149479 -0.000056697 0.000109662 36 8 -0.000344766 -0.000232428 -0.000018482 37 6 0.000216377 -0.000033193 -0.000066078 38 1 -0.000028008 0.000083699 -0.000033188 39 1 -0.000010896 -0.000006648 0.000094557 40 1 -0.000060185 -0.000050189 -0.000032753 41 1 0.000006636 -0.000093982 0.000135718 42 1 0.000092922 0.000077455 0.000121318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873083 RMS 0.000190889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573924 RMS 0.000087205 Search for a local minimum. Step number 14 out of a maximum of 243 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 11 12 13 14 DE= -1.47D-05 DEPred=-5.66D-06 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-02 DXNew= 2.6730D+00 2.9310D-01 Trust test= 2.60D+00 RLast= 9.77D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00355 0.00497 0.00741 0.01053 Eigenvalues --- 0.01105 0.01357 0.01396 0.01478 0.01599 Eigenvalues --- 0.01906 0.01995 0.02255 0.02651 0.02795 Eigenvalues --- 0.02813 0.02815 0.02826 0.02836 0.02846 Eigenvalues --- 0.02846 0.03007 0.03261 0.04342 0.04566 Eigenvalues --- 0.04718 0.04777 0.05120 0.05310 0.05875 Eigenvalues --- 0.06066 0.06224 0.06447 0.06497 0.06685 Eigenvalues --- 0.07055 0.07670 0.07783 0.07957 0.08908 Eigenvalues --- 0.09687 0.10050 0.10123 0.10607 0.10661 Eigenvalues --- 0.11302 0.12120 0.14616 0.14904 0.15685 Eigenvalues --- 0.15867 0.15965 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16020 0.16120 Eigenvalues --- 0.16168 0.16677 0.17312 0.18544 0.19337 Eigenvalues --- 0.19784 0.20538 0.21577 0.22018 0.22889 Eigenvalues --- 0.23289 0.23910 0.24685 0.24917 0.25000 Eigenvalues --- 0.25191 0.25226 0.27373 0.27880 0.29171 Eigenvalues --- 0.30651 0.31049 0.31321 0.31468 0.31519 Eigenvalues --- 0.31670 0.31836 0.31928 0.31942 0.31965 Eigenvalues --- 0.31992 0.32028 0.32053 0.32058 0.32538 Eigenvalues --- 0.33155 0.33273 0.33362 0.33493 0.33887 Eigenvalues --- 0.36370 0.36770 0.37981 0.40457 0.41742 Eigenvalues --- 0.42771 0.43034 0.43140 0.44183 0.45304 Eigenvalues --- 0.46823 0.49930 0.50290 0.50403 0.55262 Eigenvalues --- 0.55631 0.56102 0.56703 0.59082 0.59372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.04687540D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.60734 -0.39266 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11362170 RMS(Int)= 0.00413435 Iteration 2 RMS(Cart)= 0.00708676 RMS(Int)= 0.00006033 Iteration 3 RMS(Cart)= 0.00003402 RMS(Int)= 0.00005829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70138 0.00002 -0.00086 -0.00026 -0.00112 2.70026 R2 2.94680 0.00001 0.00097 0.00076 0.00175 2.94855 R3 2.86007 0.00000 -0.00062 -0.00043 -0.00106 2.85901 R4 2.07014 -0.00015 0.00018 -0.00019 -0.00002 2.07012 R5 1.83675 0.00015 0.00009 0.00022 0.00031 1.83706 R6 2.89759 -0.00005 0.00007 0.00013 0.00020 2.89779 R7 2.07992 -0.00009 0.00033 -0.00008 0.00025 2.08017 R8 2.72019 -0.00038 -0.00131 -0.00149 -0.00274 2.71745 R9 2.67398 -0.00007 0.00092 0.00025 0.00117 2.67515 R10 2.08436 -0.00004 -0.00005 -0.00009 -0.00014 2.08422 R11 2.06785 -0.00010 -0.00008 -0.00017 -0.00025 2.06760 R12 1.84063 0.00022 -0.00006 0.00031 0.00025 1.84088 R13 2.70495 0.00016 0.00082 0.00089 0.00173 2.70668 R14 2.87663 0.00007 0.00185 0.00096 0.00280 2.87943 R15 2.63638 -0.00032 -0.00129 -0.00113 -0.00241 2.63396 R16 2.07475 -0.00011 0.00015 -0.00021 -0.00006 2.07468 R17 2.87063 0.00004 0.00047 0.00042 0.00087 2.87150 R18 2.67144 -0.00009 -0.00148 -0.00081 -0.00229 2.66915 R19 2.08076 -0.00011 0.00005 -0.00013 -0.00009 2.08068 R20 2.68714 0.00015 -0.00098 -0.00033 -0.00129 2.68585 R21 2.08318 -0.00010 0.00035 0.00014 0.00049 2.08367 R22 2.70139 -0.00033 -0.00055 -0.00129 -0.00188 2.69952 R23 2.74465 0.00057 0.00114 0.00251 0.00360 2.74826 R24 2.85157 -0.00007 -0.00202 -0.00218 -0.00420 2.84737 R25 2.07693 -0.00005 0.00018 0.00013 0.00031 2.07725 R26 2.64802 0.00026 0.00120 0.00139 0.00260 2.65062 R27 2.63778 -0.00003 -0.00113 -0.00100 -0.00213 2.63565 R28 2.62410 -0.00000 -0.00154 -0.00115 -0.00269 2.62141 R29 2.04979 -0.00010 0.00040 0.00007 0.00047 2.05026 R30 2.65044 0.00025 0.00124 0.00136 0.00260 2.65303 R31 2.05174 -0.00008 0.00005 -0.00015 -0.00010 2.05164 R32 2.64689 -0.00004 -0.00077 -0.00076 -0.00154 2.64534 R33 2.57845 -0.00006 -0.00038 -0.00041 -0.00079 2.57766 R34 2.63733 0.00025 0.00074 0.00105 0.00178 2.63911 R35 2.04852 -0.00007 0.00001 -0.00016 -0.00016 2.04836 R36 2.05606 -0.00010 0.00016 -0.00006 0.00010 2.05617 R37 2.68086 0.00000 0.00023 0.00018 0.00041 2.68127 R38 2.07548 -0.00010 0.00007 -0.00017 -0.00010 2.07537 R39 2.07527 -0.00008 -0.00006 -0.00021 -0.00027 2.07499 R40 2.06285 -0.00006 -0.00002 -0.00013 -0.00015 2.06269 R41 2.69052 0.00012 0.00021 0.00033 0.00054 2.69105 R42 2.07197 -0.00009 -0.00005 -0.00020 -0.00026 2.07171 R43 2.07808 -0.00009 0.00000 -0.00020 -0.00020 2.07788 R44 2.06373 -0.00008 -0.00003 -0.00017 -0.00019 2.06354 A1 1.93905 -0.00003 0.00137 0.00015 0.00155 1.94060 A2 2.00465 0.00015 -0.00040 0.00033 -0.00007 2.00459 A3 1.83227 -0.00006 0.00021 -0.00013 0.00008 1.83235 A4 1.84815 -0.00006 -0.00045 -0.00041 -0.00088 1.84727 A5 1.91585 0.00002 -0.00174 -0.00029 -0.00206 1.91380 A6 1.92430 -0.00002 0.00094 0.00035 0.00129 1.92559 A7 1.88654 -0.00016 0.00006 -0.00039 -0.00033 1.88622 A8 1.96168 -0.00015 -0.00117 -0.00068 -0.00186 1.95982 A9 1.88228 -0.00002 0.00046 -0.00056 -0.00010 1.88218 A10 1.96190 0.00010 -0.00021 0.00043 0.00022 1.96212 A11 1.88692 0.00010 -0.00125 0.00003 -0.00122 1.88570 A12 1.85717 -0.00000 0.00118 0.00034 0.00152 1.85869 A13 1.91251 -0.00003 0.00099 0.00045 0.00145 1.91396 A14 1.95601 -0.00014 -0.00092 -0.00025 -0.00116 1.95485 A15 1.90413 -0.00004 0.00074 -0.00001 0.00073 1.90485 A16 1.89656 -0.00005 0.00155 -0.00014 0.00140 1.89796 A17 1.95744 0.00015 -0.00078 0.00041 -0.00038 1.95707 A18 1.87097 0.00009 -0.00073 0.00016 -0.00057 1.87040 A19 1.87586 -0.00001 0.00025 -0.00018 0.00007 1.87593 A20 1.85375 -0.00001 -0.00068 -0.00014 -0.00082 1.85292 A21 2.02960 0.00010 0.00145 0.00089 0.00232 2.03192 A22 1.84127 -0.00014 -0.00023 -0.00094 -0.00117 1.84010 A23 1.97945 0.00002 0.00021 0.00005 0.00023 1.97968 A24 1.81875 0.00001 -0.00087 -0.00087 -0.00172 1.81704 A25 1.91863 0.00003 0.00051 0.00053 0.00105 1.91968 A26 1.96696 0.00008 -0.00044 0.00029 -0.00015 1.96681 A27 1.93598 0.00000 0.00069 0.00080 0.00148 1.93746 A28 1.92463 0.00005 -0.00245 -0.00104 -0.00346 1.92117 A29 2.06974 -0.00005 0.00056 0.00035 0.00099 2.07073 A30 1.85202 -0.00000 -0.00168 -0.00170 -0.00338 1.84863 A31 1.77972 0.00004 0.00110 0.00163 0.00260 1.78232 A32 1.90863 -0.00009 0.00203 0.00006 0.00207 1.91070 A33 1.92606 0.00005 0.00073 0.00081 0.00155 1.92762 A34 1.90790 0.00003 0.00095 0.00094 0.00191 1.90981 A35 2.05914 0.00001 0.00078 0.00105 0.00189 2.06103 A36 1.90571 0.00001 -0.00070 -0.00056 -0.00125 1.90446 A37 1.76366 0.00003 0.00003 -0.00066 -0.00074 1.76292 A38 1.90634 -0.00008 -0.00128 -0.00088 -0.00217 1.90417 A39 1.91315 -0.00001 0.00012 0.00000 0.00013 1.91328 A40 1.83963 0.00007 -0.00149 -0.00212 -0.00403 1.83560 A41 1.87252 -0.00004 -0.00140 -0.00147 -0.00318 1.86934 A42 1.93503 -0.00003 0.00002 -0.00009 0.00002 1.93505 A43 1.92256 0.00006 0.00155 0.00147 0.00308 1.92565 A44 1.95769 0.00005 0.00121 0.00108 0.00247 1.96016 A45 1.84024 -0.00005 0.00108 0.00057 0.00167 1.84190 A46 1.93274 0.00001 -0.00234 -0.00150 -0.00387 1.92887 A47 1.84326 -0.00005 0.00340 0.00328 0.00617 1.84943 A48 2.13429 -0.00015 -0.00255 -0.00261 -0.00519 2.12910 A49 2.07843 0.00014 0.00246 0.00261 0.00505 2.08347 A50 2.06996 0.00001 -0.00011 -0.00015 -0.00027 2.06969 A51 2.10667 -0.00000 0.00012 0.00015 0.00027 2.10694 A52 2.08202 0.00001 -0.00004 0.00020 0.00014 2.08217 A53 2.09428 -0.00000 -0.00016 -0.00041 -0.00058 2.09370 A54 2.09901 -0.00004 -0.00022 -0.00028 -0.00050 2.09851 A55 2.11657 0.00003 0.00109 0.00072 0.00181 2.11837 A56 2.06760 0.00001 -0.00088 -0.00044 -0.00132 2.06628 A57 2.08762 0.00005 0.00032 0.00035 0.00066 2.08828 A58 2.01996 -0.00007 -0.00072 -0.00074 -0.00146 2.01850 A59 2.17558 0.00002 0.00039 0.00038 0.00077 2.17636 A60 2.08380 -0.00002 -0.00045 -0.00039 -0.00084 2.08296 A61 2.11346 0.00003 -0.00006 0.00023 0.00017 2.11364 A62 2.08591 -0.00001 0.00050 0.00015 0.00064 2.08655 A63 2.11925 0.00000 0.00032 0.00031 0.00063 2.11988 A64 2.08718 0.00002 -0.00033 -0.00006 -0.00039 2.08679 A65 2.07673 -0.00002 0.00002 -0.00024 -0.00022 2.07651 A66 2.06510 -0.00004 -0.00001 -0.00015 -0.00015 2.06495 A67 1.94761 0.00004 -0.00019 -0.00001 -0.00021 1.94741 A68 1.94763 0.00000 -0.00023 -0.00017 -0.00040 1.94723 A69 1.84837 -0.00000 -0.00002 -0.00003 -0.00005 1.84833 A70 1.90499 -0.00002 0.00013 0.00004 0.00017 1.90516 A71 1.90680 -0.00001 0.00014 -0.00001 0.00013 1.90693 A72 1.90719 -0.00000 0.00019 0.00019 0.00037 1.90756 A73 1.98681 0.00008 0.00030 0.00036 0.00065 1.98747 A74 1.94715 -0.00001 -0.00026 -0.00022 -0.00048 1.94667 A75 1.93539 -0.00001 -0.00020 -0.00019 -0.00039 1.93499 A76 1.86015 -0.00000 -0.00012 -0.00002 -0.00014 1.86001 A77 1.90156 -0.00000 0.00019 0.00014 0.00033 1.90189 A78 1.91321 0.00001 0.00022 0.00017 0.00039 1.91361 A79 1.90573 0.00001 0.00017 0.00013 0.00030 1.90603 D1 1.22930 -0.00004 -0.00233 -0.00052 -0.00285 1.22645 D2 -0.86766 -0.00004 -0.00249 -0.00033 -0.00282 -0.87048 D3 -2.98407 -0.00006 -0.00358 -0.00087 -0.00445 -2.98852 D4 1.07230 -0.00005 0.00083 0.00119 0.00201 1.07431 D5 -1.00592 -0.00008 0.00277 0.00192 0.00469 -1.00123 D6 -3.11604 -0.00009 0.00136 0.00146 0.00281 -3.11323 D7 -3.02340 0.00007 0.00088 0.00141 0.00230 -3.02111 D8 1.18157 0.00004 0.00282 0.00214 0.00498 1.18654 D9 -0.92855 0.00003 0.00141 0.00168 0.00310 -0.92546 D10 -0.94646 0.00002 0.00082 0.00144 0.00225 -0.94421 D11 -3.02467 0.00000 0.00276 0.00217 0.00493 -3.01974 D12 1.14840 -0.00001 0.00135 0.00171 0.00305 1.15144 D13 -3.13403 -0.00009 0.00297 -0.00024 0.00274 -3.13129 D14 -1.13400 -0.00002 0.00420 0.00026 0.00440 -1.12959 D15 1.06463 -0.00001 0.00437 0.00061 0.00499 1.06963 D16 1.00268 -0.00010 0.00181 -0.00034 0.00145 1.00414 D17 3.00271 -0.00003 0.00305 0.00017 0.00312 3.00584 D18 -1.08184 -0.00002 0.00322 0.00051 0.00371 -1.07813 D19 -1.06868 -0.00008 0.00365 0.00006 0.00373 -1.06495 D20 0.93135 -0.00002 0.00489 0.00057 0.00540 0.93675 D21 3.12998 -0.00000 0.00506 0.00091 0.00598 3.13597 D22 -1.19540 0.00000 0.00026 0.00100 0.00126 -1.19414 D23 0.98313 0.00007 -0.00085 0.00134 0.00049 0.98362 D24 3.02345 0.00001 0.00072 0.00104 0.00176 3.02521 D25 0.88010 -0.00005 -0.00069 -0.00008 -0.00077 0.87933 D26 3.05862 0.00002 -0.00180 0.00027 -0.00153 3.05709 D27 -1.18424 -0.00004 -0.00023 -0.00004 -0.00026 -1.18451 D28 2.93324 -0.00003 0.00045 0.00065 0.00110 2.93434 D29 -1.17142 0.00003 -0.00066 0.00099 0.00033 -1.17109 D30 0.86890 -0.00003 0.00091 0.00069 0.00160 0.87050 D31 0.99940 0.00006 -0.00157 -0.00049 -0.00204 0.99736 D32 -3.12937 -0.00006 -0.00236 -0.00082 -0.00318 -3.13255 D33 -1.09326 0.00004 -0.00268 -0.00037 -0.00305 -1.09631 D34 0.93165 -0.00010 0.00648 -0.00270 0.00378 0.93543 D35 -1.21709 -0.00005 0.00678 -0.00280 0.00398 -1.21310 D36 3.01111 -0.00018 0.00738 -0.00291 0.00447 3.01557 D37 -1.01816 0.00002 -0.00016 -0.00074 -0.00090 -1.01905 D38 1.08263 -0.00003 0.00045 -0.00068 -0.00025 1.08238 D39 -3.09334 -0.00001 0.00084 -0.00026 0.00057 -3.09277 D40 1.06317 -0.00008 0.00022 0.00050 0.00071 1.06388 D41 3.10419 -0.00002 0.00011 0.00208 0.00209 3.10628 D42 -1.00200 0.00001 0.00006 0.00196 0.00199 -1.00001 D43 -1.07706 -0.00003 -0.00019 0.00071 0.00055 -1.07651 D44 0.96395 0.00003 -0.00030 0.00229 0.00193 0.96589 D45 3.14095 0.00006 -0.00035 0.00217 0.00183 -3.14040 D46 3.03682 -0.00011 -0.00116 -0.00093 -0.00207 3.03475 D47 -1.20535 -0.00006 -0.00126 0.00065 -0.00069 -1.20603 D48 0.97165 -0.00002 -0.00131 0.00052 -0.00078 0.97087 D49 1.21738 0.00007 -0.00030 0.00095 0.00067 1.21805 D50 -3.00944 -0.00008 -0.00010 0.00016 0.00005 -3.00938 D51 -0.82229 0.00004 0.00020 0.00149 0.00169 -0.82061 D52 -1.13407 -0.00002 -0.00223 -0.00115 -0.00337 -1.13744 D53 2.96574 -0.00006 -0.00362 -0.00245 -0.00609 2.95965 D54 0.95006 -0.00003 -0.00328 -0.00180 -0.00506 0.94501 D55 2.93513 -0.00001 -0.00226 -0.00201 -0.00429 2.93084 D56 0.75176 -0.00005 -0.00365 -0.00331 -0.00701 0.74475 D57 -1.26392 -0.00002 -0.00330 -0.00266 -0.00598 -1.26990 D58 0.89605 -0.00005 -0.00448 -0.00377 -0.00824 0.88781 D59 -1.28732 -0.00009 -0.00587 -0.00507 -0.01096 -1.29828 D60 2.98018 -0.00006 -0.00553 -0.00442 -0.00993 2.97026 D61 -2.68090 0.00004 0.01677 0.01823 0.03510 -2.64580 D62 -0.56454 0.00010 0.01481 0.01835 0.03325 -0.53129 D63 1.46190 0.00003 0.01801 0.01960 0.03763 1.49953 D64 -2.72047 -0.00007 -0.01110 -0.01486 -0.02586 -2.74632 D65 -0.64290 -0.00002 -0.00949 -0.01362 -0.02302 -0.66592 D66 1.36771 -0.00010 -0.01087 -0.01493 -0.02578 1.34193 D67 0.31265 0.00005 0.01877 0.02518 0.04382 0.35646 D68 2.45574 0.00006 0.01936 0.02550 0.04480 2.50053 D69 -1.68192 0.00009 0.01747 0.02456 0.04202 -1.63990 D70 0.18095 -0.00009 -0.02083 -0.02714 -0.04800 0.13295 D71 -1.94806 -0.00006 -0.02065 -0.02671 -0.04740 -1.99546 D72 2.23009 -0.00007 -0.01918 -0.02586 -0.04513 2.18496 D73 -0.38341 0.00001 -0.09465 -0.08295 -0.17749 -0.56090 D74 2.79288 0.00000 -0.08758 -0.07791 -0.16538 2.62750 D75 1.70954 -0.00003 -0.09561 -0.08415 -0.17986 1.52967 D76 -1.39736 -0.00003 -0.08853 -0.07912 -0.16775 -1.56511 D77 -2.52304 -0.00005 -0.09501 -0.08372 -0.17875 -2.70178 D78 0.65325 -0.00006 -0.08794 -0.07869 -0.16663 0.48662 D79 -3.10005 -0.00001 0.00912 0.00625 0.01533 -3.08472 D80 0.06392 -0.00001 0.01350 0.00932 0.02279 0.08671 D81 0.00700 0.00000 0.00212 0.00129 0.00341 0.01041 D82 -3.11221 0.00000 0.00650 0.00436 0.01087 -3.10134 D83 3.09620 0.00000 -0.00834 -0.00574 -0.01412 3.08208 D84 -0.03934 0.00000 -0.01074 -0.00750 -0.01827 -0.05761 D85 -0.01198 -0.00000 -0.00148 -0.00083 -0.00231 -0.01429 D86 3.13566 -0.00000 -0.00388 -0.00260 -0.00647 3.12920 D87 0.00250 -0.00000 -0.00053 -0.00037 -0.00091 0.00158 D88 -3.13362 0.00000 0.00056 0.00054 0.00110 -3.13252 D89 3.12155 0.00000 -0.00494 -0.00345 -0.00841 3.11314 D90 -0.01456 0.00000 -0.00385 -0.00254 -0.00639 -0.02096 D91 -0.00725 -0.00000 -0.00172 -0.00104 -0.00276 -0.01000 D92 3.14143 0.00000 0.00004 0.00021 0.00025 -3.14150 D93 3.12902 -0.00001 -0.00278 -0.00192 -0.00470 3.12432 D94 -0.00548 0.00000 -0.00102 -0.00067 -0.00169 -0.00718 D95 0.00239 0.00001 0.00234 0.00149 0.00383 0.00622 D96 -3.13311 0.00001 0.00416 0.00294 0.00710 -3.12601 D97 3.13622 -0.00000 0.00041 0.00012 0.00053 3.13675 D98 0.00073 0.00000 0.00223 0.00156 0.00379 0.00451 D99 -3.13505 -0.00005 0.00870 0.00358 0.01228 -3.12278 D100 0.01403 -0.00004 0.01056 0.00490 0.01546 0.02949 D101 0.00734 -0.00000 -0.00074 -0.00055 -0.00130 0.00604 D102 -3.14027 -0.00000 0.00165 0.00120 0.00283 -3.13744 D103 -3.14025 -0.00001 -0.00253 -0.00198 -0.00451 3.13842 D104 -0.00468 -0.00001 -0.00015 -0.00023 -0.00038 -0.00506 D105 -1.08070 0.00003 -0.01114 -0.00481 -0.01595 -1.09665 D106 1.05577 0.00004 -0.01128 -0.00488 -0.01617 1.03960 D107 3.12936 0.00003 -0.01120 -0.00477 -0.01597 3.11340 D108 -1.08108 -0.00000 0.00364 0.00174 0.00538 -1.07570 D109 1.04196 -0.00001 0.00357 0.00163 0.00520 1.04716 D110 3.11422 -0.00001 0.00359 0.00167 0.00527 3.11949 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.588151 0.001800 NO RMS Displacement 0.115014 0.001200 NO Predicted change in Energy=-3.556481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034260 0.065288 0.056961 2 8 0 -0.131361 0.114757 1.481714 3 1 0 0.535920 0.741973 1.807863 4 6 0 1.279517 -0.645201 -0.394421 5 6 0 1.346490 -2.101255 0.081883 6 8 0 1.487887 -2.193582 1.487402 7 1 0 0.761965 -1.667247 1.868158 8 1 0 0.457205 -2.642263 -0.282690 9 1 0 2.225774 -2.576656 -0.363050 10 1 0 2.126947 -0.101585 0.050618 11 8 0 1.422431 -0.676592 -1.824971 12 6 0 1.401108 0.588892 -2.495509 13 6 0 0.062016 1.218145 -2.131331 14 6 0 -0.030147 1.414590 -0.627370 15 8 0 -1.198492 2.218024 -0.529709 16 6 0 -1.134428 3.108166 -1.645155 17 8 0 -0.233300 2.510848 -2.617888 18 6 0 -2.507566 3.355594 -2.214016 19 6 0 -3.510597 2.375476 -2.187307 20 6 0 -4.743993 2.607513 -2.778233 21 6 0 -5.003802 3.831491 -3.414929 22 6 0 -4.015382 4.822441 -3.440252 23 6 0 -2.780976 4.573429 -2.836425 24 1 0 -2.018421 5.349333 -2.856247 25 1 0 -4.195700 5.781211 -3.912674 26 8 0 -6.245921 3.959577 -3.963873 27 6 0 -6.560924 5.165500 -4.641893 28 1 0 -6.530752 6.029445 -3.964529 29 1 0 -5.880161 5.344417 -5.484650 30 1 0 -7.577219 5.039503 -5.019658 31 1 0 -5.530747 1.859678 -2.756614 32 1 0 -3.323667 1.438342 -1.673545 33 1 0 -0.662896 4.056397 -1.350498 34 1 0 0.845193 1.990758 -0.284435 35 1 0 -0.707185 0.500161 -2.455574 36 8 0 2.443151 1.433927 -2.117577 37 6 0 3.724114 1.007579 -2.570640 38 1 0 3.992504 0.028934 -2.155790 39 1 0 3.752239 0.950388 -3.668359 40 1 0 4.440324 1.758907 -2.231579 41 1 0 1.471418 0.329011 -3.559861 42 1 0 -0.900541 -0.522457 -0.265763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428915 0.000000 3 H 1.961802 0.972130 0.000000 4 C 1.560304 2.467387 2.706888 0.000000 5 C 2.569241 3.009033 3.423445 1.533443 0.000000 6 O 3.076620 2.819650 3.102647 2.445846 1.415628 7 H 2.629845 2.030494 2.420552 2.536081 1.928940 8 H 2.772676 3.325762 3.978651 2.162624 1.102920 9 H 3.502003 4.025288 4.310657 2.151024 1.094126 10 H 2.167649 2.682312 2.516122 1.100780 2.146805 11 O 2.492790 3.738271 3.999464 1.438014 2.381497 12 C 2.974818 4.288539 4.392151 2.439741 3.725967 13 C 2.475271 3.782718 3.996070 2.823335 4.191254 14 C 1.512925 2.479526 2.589056 2.451984 3.841788 15 O 2.516722 3.099730 3.263611 3.789048 5.050460 16 C 3.656046 4.443416 4.506913 4.634569 6.022930 17 O 3.629765 4.749566 4.827825 4.146452 5.572791 18 C 4.701138 5.459652 5.680611 5.801662 7.064142 19 C 4.739054 5.476478 5.916420 5.940044 6.984386 20 C 6.056635 6.755543 7.238094 7.248820 8.212597 21 C 7.136852 7.844228 8.216521 8.285188 9.367571 22 C 7.121119 7.840514 8.056506 8.198057 9.438892 23 C 6.019923 6.748818 6.873956 7.048765 8.372808 24 H 6.351757 7.055473 7.036076 7.271274 8.687146 25 H 8.108475 8.816291 8.972553 9.146304 10.430994 26 O 8.361658 9.045712 9.468859 9.517205 10.523618 27 C 9.523064 10.215080 10.560879 10.643204 11.732306 28 H 9.692676 10.276055 10.545887 10.876437 12.022175 29 H 9.630847 10.436871 10.748458 10.632353 11.774923 30 H 10.363933 11.043630 11.441453 11.495671 12.515939 31 H 6.430196 7.082482 7.673863 7.631125 8.428668 32 H 3.962339 4.679569 5.244193 5.212160 6.117242 33 H 4.278444 4.882672 4.732633 5.176106 6.633704 34 H 2.144161 2.755417 2.456182 2.673764 4.138848 35 H 2.637190 3.997793 4.447547 3.083372 4.174162 36 O 3.569223 4.617707 4.418757 2.940422 4.305555 37 C 4.681621 5.664221 5.422769 3.666560 4.727984 38 H 4.594825 5.499551 5.307254 3.304115 4.067712 39 H 5.385070 6.504143 6.354302 4.402150 5.400414 40 H 5.303551 6.114906 5.709257 4.375566 5.461206 41 H 3.926578 5.294553 5.464262 3.317518 4.379966 42 H 1.095462 2.012798 2.821724 2.187298 2.768142 6 7 8 9 10 6 O 0.000000 7 H 0.974150 0.000000 8 H 2.096867 2.381110 0.000000 9 H 2.028644 2.819229 1.771609 0.000000 10 H 2.617098 2.760059 3.058461 2.511347 0.000000 11 O 3.643812 3.880312 2.678462 2.528402 2.084421 12 C 4.859349 4.953812 4.028385 3.904888 2.736122 13 C 5.173802 4.981097 4.298418 4.712662 3.281239 14 C 4.449225 4.043862 4.100534 4.592286 2.722409 15 O 5.545056 4.968751 5.140500 5.894262 4.095841 16 C 6.693130 6.224487 6.120216 6.726956 4.880032 17 O 6.476694 6.210607 5.699518 6.083916 4.417748 18 C 7.775443 7.251408 6.963776 7.811669 6.209619 19 C 7.704845 7.144592 6.674483 7.794708 6.551797 20 C 8.948883 8.377237 7.800022 9.015896 7.908947 21 C 10.123063 9.559874 9.030117 10.131391 8.850237 22 C 10.187852 9.649783 9.257215 10.157156 8.611644 23 C 9.094565 8.580884 8.311052 9.072422 7.367393 24 H 9.383873 8.904097 8.753144 9.330087 7.439520 25 H 11.183082 10.652511 10.285000 11.121560 9.502149 26 O 11.286699 10.713739 10.102836 11.289725 10.134797 27 C 12.510305 11.945372 11.367407 12.468181 11.191111 28 H 12.713785 12.101365 11.729706 12.795013 11.343134 29 H 12.638002 12.138577 11.445945 12.437056 11.154009 30 H 13.297952 12.726527 12.083061 13.258527 12.095839 31 H 9.148870 8.568894 7.889445 9.250612 8.388527 32 H 6.806873 6.235442 5.734179 6.973801 5.920584 33 H 7.193177 6.719381 6.875092 7.301839 5.199535 34 H 4.589245 4.245184 4.649240 4.772154 2.476501 35 H 5.255631 5.054771 3.994002 4.737901 3.830848 36 O 5.202618 5.322570 4.891434 4.382966 2.675603 37 C 5.631683 5.969251 5.406363 4.468246 3.263768 38 H 4.948286 5.431903 4.810628 3.622754 2.892330 39 H 6.449319 6.815187 5.935246 5.069044 4.192733 40 H 6.178177 6.486656 6.247696 5.214665 3.744538 41 H 5.642572 5.826814 4.538386 4.385380 3.694684 42 H 3.401594 2.937361 2.517408 3.742064 3.072933 11 12 13 14 15 11 O 0.000000 12 C 1.432315 0.000000 13 C 2.352576 1.523730 0.000000 14 C 2.813765 2.494034 1.519533 0.000000 15 O 4.114091 3.643673 2.270204 1.421293 0.000000 16 C 4.571023 3.674069 2.289109 2.263519 1.428522 17 O 3.678306 2.525902 1.412455 2.281493 2.319015 18 C 5.644002 4.797041 3.343393 3.524563 2.417567 19 C 5.812157 5.235620 3.755810 3.933222 2.849255 20 C 7.051159 6.474336 5.044457 5.316918 4.216413 21 C 8.009197 7.237586 5.842920 6.192668 5.040650 22 C 7.900525 6.939296 5.597267 5.950449 4.815508 23 C 6.801058 5.786414 4.453952 4.735530 3.656928 24 H 7.015323 5.872402 4.681926 4.939972 3.986246 25 H 8.810512 7.764843 6.490216 6.871130 5.755346 26 O 9.212632 8.484967 7.117846 7.499670 6.348467 27 C 10.285866 9.431132 8.108506 8.534446 7.372473 28 H 10.620817 9.729955 8.365035 8.642417 7.399859 29 H 10.147593 9.196024 7.973728 8.559169 7.499586 30 H 11.129846 10.333906 9.016824 9.454654 8.295091 31 H 7.459712 7.052211 5.664057 5.915098 4.884256 32 H 5.198204 4.870389 3.423581 3.455766 2.536264 33 H 5.193737 4.194610 3.031645 2.811126 2.083309 34 H 3.133882 2.676400 2.149726 1.102631 2.070859 35 H 2.513497 2.110536 1.101047 2.153343 2.627050 36 O 2.362579 1.393833 2.390932 2.887611 4.049407 37 C 2.947915 2.361631 3.694360 4.246932 5.464671 38 H 2.685607 2.672882 4.106527 4.520822 5.863676 39 H 3.387204 2.652183 4.006482 4.875401 5.997313 40 H 3.899316 3.267327 4.412715 4.762053 5.907910 41 H 2.005861 1.097874 2.194920 3.468816 4.458543 42 H 2.801980 3.391821 2.727005 2.154181 2.769237 16 17 18 19 20 16 C 0.000000 17 O 1.454314 0.000000 18 C 1.506762 2.459470 0.000000 19 C 2.544984 3.308233 1.402647 0.000000 20 C 3.816213 4.514578 2.424783 1.387192 0.000000 21 C 4.315942 5.013687 2.810670 2.420061 1.403925 22 C 3.802763 4.508202 2.434913 2.795052 2.423850 23 C 2.505442 3.285217 1.394728 2.405140 2.778785 24 H 2.696483 3.361617 2.150980 3.393803 3.866834 25 H 4.653837 5.298335 3.408644 3.878826 3.414665 26 O 5.677034 6.329464 4.171582 3.625956 2.342991 27 C 6.531457 7.154202 5.059650 4.807673 3.649351 28 H 6.560006 7.338383 5.138074 5.062741 4.038492 29 H 6.501117 6.937902 5.101653 5.030101 4.013254 30 H 7.525084 8.129929 6.033951 5.626426 4.354966 31 H 4.703369 5.339121 3.416402 2.161288 1.085683 32 H 2.753522 3.404765 2.152670 1.084949 2.145838 33 H 1.099231 2.044395 2.153972 3.411033 4.559939 34 H 2.649350 2.622717 4.102079 4.768840 6.151294 35 H 2.764237 2.072143 3.384261 3.383474 4.565180 36 O 3.978107 2.928047 5.311469 6.028142 7.312238 37 C 5.373492 4.233577 6.668897 7.372865 8.620425 38 H 6.002321 4.922485 7.302121 7.861538 9.130329 39 H 5.712169 4.407158 6.861872 7.548058 8.701974 40 H 5.765610 4.749464 7.129018 7.974915 9.239624 41 H 4.263829 2.924686 5.177240 5.558093 6.665872 42 H 3.890867 3.895978 4.627904 4.347728 5.557098 21 22 23 24 25 21 C 0.000000 22 C 1.399856 0.000000 23 C 2.413730 1.396557 0.000000 24 H 3.395359 2.146282 1.088076 0.000000 25 H 2.168452 1.083945 2.149068 2.458271 0.000000 26 O 1.364040 2.448269 3.695105 4.585849 2.743061 27 C 2.389487 2.835739 4.230635 4.884328 2.550519 28 H 2.732149 2.838805 4.177729 4.695953 2.348782 29 H 2.709371 2.815923 4.148791 4.671356 2.345061 30 H 3.264494 3.902348 5.290338 5.972987 3.634586 31 H 2.144551 3.397302 3.864202 4.952177 4.300843 32 H 3.403297 3.879671 3.387561 4.289324 4.963331 33 H 4.812060 4.024060 2.638478 2.403417 4.692593 34 H 6.884695 6.450023 5.131466 5.108280 7.276143 35 H 5.520783 5.531353 4.586630 5.039281 6.494796 36 O 7.930230 7.412432 6.137159 5.981778 8.136068 37 C 9.212156 8.672323 7.423081 7.204797 9.344093 38 H 9.847761 9.420923 8.185093 8.057823 10.159824 39 H 9.221346 8.682209 7.516744 7.301421 9.304099 40 H 9.741018 9.074420 7.773966 7.415980 9.673982 41 H 7.363209 7.092967 6.051554 6.154484 7.871924 42 H 6.760981 6.953240 6.009359 6.514459 7.993389 26 27 28 29 30 26 O 0.000000 27 C 1.418869 0.000000 28 H 2.089374 1.098241 0.000000 29 H 2.089097 1.098038 1.789776 0.000000 30 H 2.013275 1.091530 1.785602 1.785832 0.000000 31 H 2.525574 3.942588 4.454888 4.439333 4.406893 32 H 4.487961 5.760436 6.050804 6.026408 6.500579 33 H 6.165166 6.844715 6.719956 6.780123 7.889049 34 H 8.227904 9.160622 9.179251 9.138909 10.131841 35 H 6.702248 7.798182 8.170916 7.707257 8.624241 36 O 9.235134 10.068276 10.249925 9.793194 11.037666 37 C 10.490805 11.285407 11.503232 10.933513 12.246396 38 H 11.115057 11.997495 12.248126 11.696375 12.929271 39 H 10.445370 11.183750 11.472769 10.741952 12.120375 40 H 11.047155 11.766136 11.899795 11.399595 12.765463 41 H 8.538241 9.438270 9.833282 9.105209 10.305221 42 H 7.895425 9.140203 9.397210 9.298043 9.905198 31 32 33 34 35 31 H 0.000000 32 H 2.494346 0.000000 33 H 5.522564 3.746769 0.000000 34 H 6.839698 4.428791 2.770864 0.000000 35 H 5.020525 2.887513 3.724241 3.057057 0.000000 36 O 8.010786 5.783890 4.136821 2.494783 3.303146 37 C 9.295866 7.117693 5.479954 3.805465 4.461740 38 H 9.716220 7.466282 6.208197 4.154070 4.732758 39 H 9.371868 7.367892 5.874792 4.580854 4.643276 40 H 9.985393 7.790618 5.665476 4.095131 5.303910 41 H 7.212383 5.270830 4.830113 3.725853 2.448480 42 H 5.772150 3.420252 4.711585 3.060096 2.424542 36 37 38 39 40 36 O 0.000000 37 C 1.424045 0.000000 38 H 2.091880 1.096304 0.000000 39 H 2.086251 1.099567 1.787364 0.000000 40 H 2.026649 1.091976 1.788601 1.786477 0.000000 41 H 2.060409 2.552185 2.901265 2.366437 3.552933 42 H 4.293825 5.388962 5.274290 5.949395 6.131386 41 42 41 H 0.000000 42 H 4.147562 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284078 -1.278495 -0.248384 2 8 0 -2.689592 -2.240512 -1.224028 3 1 0 -2.974465 -1.760920 -2.020191 4 6 0 -3.509427 -0.489482 0.308865 5 6 0 -4.517900 -1.403962 1.014667 6 8 0 -5.175081 -2.269106 0.107120 7 1 0 -4.472288 -2.730820 -0.384682 8 1 0 -4.003532 -1.957539 1.818041 9 1 0 -5.287183 -0.783210 1.483689 10 1 0 -4.019081 -0.012798 -0.542452 11 8 0 -3.126978 0.512641 1.266657 12 6 0 -2.187429 1.496621 0.818822 13 6 0 -0.955775 0.712419 0.383152 14 6 0 -1.313639 -0.232606 -0.751679 15 8 0 -0.023107 -0.661041 -1.165255 16 6 0 0.806294 0.497467 -1.062161 17 8 0 0.141923 1.419838 -0.155037 18 6 0 2.188762 0.127662 -0.590614 19 6 0 2.413070 -0.945084 0.284783 20 6 0 3.688559 -1.221051 0.755177 21 6 0 4.775350 -0.424856 0.360255 22 6 0 4.567546 0.642773 -0.520984 23 6 0 3.277515 0.903455 -0.988142 24 1 0 3.123469 1.732369 -1.675951 25 1 0 5.391827 1.263720 -0.852532 26 8 0 5.986297 -0.779632 0.878277 27 6 0 7.120059 0.001228 0.534722 28 1 0 7.324030 -0.035528 -0.543786 29 1 0 6.997615 1.048018 0.842822 30 1 0 7.960552 -0.437888 1.075263 31 1 0 3.875602 -2.053614 1.426416 32 1 0 1.580773 -1.579140 0.571781 33 1 0 0.855551 1.019139 -2.028464 34 1 0 -1.790658 0.342008 -1.562892 35 1 0 -0.643048 0.128268 1.262512 36 8 0 -2.658378 2.271037 -0.240072 37 6 0 -3.704315 3.167115 0.121820 38 1 0 -4.586011 2.629105 0.489299 39 1 0 -3.366630 3.870980 0.896152 40 1 0 -3.963878 3.723720 -0.781080 41 1 0 -2.003467 2.114858 1.707230 42 1 0 -1.827410 -1.865763 0.555736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6215185 0.1196801 0.1086845 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.3844208478 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 0.005186 0.000809 0.000671 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12496070 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167895 -0.000150910 -0.000317953 2 8 -0.000052085 -0.000130945 0.000244275 3 1 0.000067087 -0.000065996 -0.000015862 4 6 -0.000049980 0.000084686 0.000328013 5 6 -0.000031187 -0.000222828 0.000550928 6 8 -0.000132185 -0.000185990 -0.000449498 7 1 0.000117345 0.000261990 0.000147289 8 1 0.000064983 0.000037590 -0.000158042 9 1 0.000005704 0.000174690 -0.000128445 10 1 -0.000143610 0.000112243 -0.000131560 11 8 0.000027569 -0.000189221 -0.000071190 12 6 -0.000462144 0.000075462 -0.000305316 13 6 0.000804484 -0.000402637 0.000339037 14 6 0.000180927 -0.000119355 -0.000047475 15 8 -0.000647360 0.000057795 -0.000301572 16 6 -0.000251337 0.000337067 0.000732834 17 8 -0.000248644 0.000085496 -0.000785926 18 6 0.000415474 0.000122524 -0.000484273 19 6 0.000093951 0.000037522 0.000489231 20 6 -0.000269198 -0.000056219 0.000067386 21 6 0.000010941 0.000245866 0.000152787 22 6 -0.000360609 0.000010932 -0.000008881 23 6 0.000229579 0.000040935 0.000063418 24 1 -0.000035011 -0.000139381 -0.000171739 25 1 0.000084520 -0.000043077 -0.000018389 26 8 0.000105852 -0.000148753 -0.000294350 27 6 -0.000005185 0.000070643 0.000156456 28 1 0.000031303 -0.000035335 -0.000072648 29 1 -0.000051653 -0.000020122 0.000004598 30 1 -0.000000247 0.000034905 0.000057936 31 1 0.000098788 -0.000017737 0.000021486 32 1 -0.000000690 -0.000151887 -0.000280838 33 1 0.000163442 -0.000105825 0.000210444 34 1 -0.000105787 0.000014319 -0.000008033 35 1 -0.000018751 0.000052953 0.000158049 36 8 0.000151333 0.000088171 0.000152954 37 6 -0.000004757 0.000007538 -0.000057117 38 1 0.000013304 0.000035850 -0.000005134 39 1 0.000008196 -0.000013812 0.000053752 40 1 -0.000010056 -0.000024667 -0.000027340 41 1 0.000080174 0.000018646 0.000094319 42 1 -0.000042376 0.000216872 0.000116387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804484 RMS 0.000219388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381884 RMS 0.000103940 Search for a local minimum. Step number 15 out of a maximum of 243 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 13 14 15 DE= -1.31D-05 DEPred=-3.56D-05 R= 3.69D-01 Trust test= 3.69D-01 RLast= 4.49D-01 DXMaxT set to 1.59D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00346 0.00496 0.00710 0.01030 Eigenvalues --- 0.01098 0.01365 0.01396 0.01478 0.01609 Eigenvalues --- 0.01926 0.01991 0.02237 0.02655 0.02795 Eigenvalues --- 0.02814 0.02826 0.02832 0.02841 0.02846 Eigenvalues --- 0.02846 0.03057 0.03362 0.04370 0.04565 Eigenvalues --- 0.04724 0.04787 0.05136 0.05313 0.05879 Eigenvalues --- 0.06061 0.06215 0.06427 0.06526 0.06674 Eigenvalues --- 0.07047 0.07667 0.07767 0.07954 0.08916 Eigenvalues --- 0.09711 0.10053 0.10127 0.10610 0.10662 Eigenvalues --- 0.11304 0.12156 0.14622 0.14881 0.15681 Eigenvalues --- 0.15882 0.15965 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16020 0.16127 Eigenvalues --- 0.16186 0.16674 0.17287 0.18552 0.19378 Eigenvalues --- 0.19870 0.20521 0.21670 0.22035 0.22887 Eigenvalues --- 0.23160 0.23897 0.24530 0.24928 0.25019 Eigenvalues --- 0.25192 0.25301 0.27377 0.28001 0.29186 Eigenvalues --- 0.30694 0.31049 0.31320 0.31473 0.31523 Eigenvalues --- 0.31669 0.31840 0.31928 0.31942 0.31965 Eigenvalues --- 0.31991 0.32029 0.32053 0.32058 0.32548 Eigenvalues --- 0.33043 0.33268 0.33341 0.33494 0.33711 Eigenvalues --- 0.36409 0.36773 0.37949 0.40449 0.41653 Eigenvalues --- 0.42742 0.43033 0.43140 0.44168 0.45503 Eigenvalues --- 0.46859 0.49922 0.50291 0.50404 0.55126 Eigenvalues --- 0.55626 0.56092 0.56719 0.59079 0.59351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.17256222D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.78502 -0.62663 -1.05849 1.90010 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09258217 RMS(Int)= 0.00304648 Iteration 2 RMS(Cart)= 0.00508543 RMS(Int)= 0.00004691 Iteration 3 RMS(Cart)= 0.00001972 RMS(Int)= 0.00004617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70026 0.00022 0.00124 0.00002 0.00125 2.70151 R2 2.94855 -0.00015 -0.00041 -0.00020 -0.00063 2.94792 R3 2.85901 0.00008 0.00043 0.00012 0.00056 2.85957 R4 2.07012 -0.00012 -0.00054 0.00008 -0.00046 2.06966 R5 1.83706 -0.00000 0.00030 -0.00014 0.00016 1.83722 R6 2.89779 -0.00007 0.00021 -0.00003 0.00018 2.89796 R7 2.08017 -0.00011 -0.00026 0.00007 -0.00018 2.07999 R8 2.71745 0.00007 -0.00072 0.00063 -0.00015 2.71731 R9 2.67515 -0.00031 -0.00125 -0.00019 -0.00144 2.67371 R10 2.08422 -0.00002 0.00000 0.00006 0.00006 2.08428 R11 2.06760 -0.00002 -0.00006 0.00009 0.00004 2.06764 R12 1.84088 0.00011 0.00056 -0.00020 0.00035 1.84123 R13 2.70668 0.00002 0.00054 -0.00027 0.00026 2.70694 R14 2.87943 -0.00028 -0.00171 -0.00023 -0.00192 2.87751 R15 2.63396 0.00021 -0.00026 0.00056 0.00030 2.63427 R16 2.07468 -0.00009 -0.00045 0.00013 -0.00031 2.07437 R17 2.87150 0.00001 -0.00008 -0.00007 -0.00013 2.87137 R18 2.66915 0.00036 0.00106 0.00031 0.00136 2.67051 R19 2.08068 -0.00007 -0.00031 0.00012 -0.00019 2.08049 R20 2.68585 0.00038 0.00131 -0.00004 0.00124 2.68710 R21 2.08367 -0.00008 -0.00069 0.00012 -0.00056 2.08311 R22 2.69952 -0.00012 -0.00137 0.00041 -0.00094 2.69858 R23 2.74826 0.00032 0.00076 -0.00064 0.00015 2.74841 R24 2.84737 -0.00020 0.00300 -0.00031 0.00269 2.85006 R25 2.07725 0.00004 -0.00043 0.00021 -0.00022 2.07703 R26 2.65062 0.00010 -0.00123 -0.00010 -0.00134 2.64928 R27 2.63565 -0.00002 0.00144 -0.00011 0.00134 2.63699 R28 2.62141 0.00009 0.00202 -0.00015 0.00187 2.62328 R29 2.05026 -0.00000 -0.00078 0.00029 -0.00050 2.04976 R30 2.65303 0.00008 -0.00124 -0.00009 -0.00133 2.65171 R31 2.05164 -0.00006 -0.00025 0.00010 -0.00016 2.05149 R32 2.64534 -0.00007 0.00095 -0.00007 0.00088 2.64623 R33 2.57766 -0.00002 0.00052 0.00002 0.00053 2.57819 R34 2.63911 0.00021 -0.00061 -0.00008 -0.00069 2.63842 R35 2.04836 -0.00004 -0.00018 0.00009 -0.00009 2.04827 R36 2.05617 -0.00012 -0.00053 0.00002 -0.00051 2.05566 R37 2.68127 -0.00002 -0.00028 -0.00001 -0.00028 2.68099 R38 2.07537 -0.00007 -0.00036 0.00010 -0.00025 2.07512 R39 2.07499 -0.00004 -0.00007 0.00010 0.00003 2.07502 R40 2.06269 -0.00002 -0.00010 0.00007 -0.00002 2.06267 R41 2.69105 0.00002 0.00027 -0.00016 0.00011 2.69117 R42 2.07171 -0.00003 -0.00022 0.00013 -0.00009 2.07162 R43 2.07788 -0.00005 -0.00030 0.00012 -0.00019 2.07770 R44 2.06354 -0.00003 -0.00023 0.00012 -0.00011 2.06342 A1 1.94060 -0.00011 -0.00194 0.00004 -0.00193 1.93867 A2 2.00459 0.00019 0.00018 -0.00003 0.00016 2.00474 A3 1.83235 -0.00007 -0.00048 -0.00014 -0.00061 1.83174 A4 1.84727 -0.00007 0.00067 0.00017 0.00085 1.84812 A5 1.91380 0.00013 0.00240 0.00019 0.00260 1.91640 A6 1.92559 -0.00008 -0.00071 -0.00023 -0.00094 1.92465 A7 1.88622 -0.00004 -0.00086 0.00011 -0.00076 1.88546 A8 1.95982 0.00008 0.00067 0.00024 0.00092 1.96075 A9 1.88218 -0.00007 -0.00172 0.00022 -0.00150 1.88068 A10 1.96212 0.00006 0.00136 -0.00002 0.00134 1.96346 A11 1.88570 0.00009 0.00219 -0.00016 0.00202 1.88772 A12 1.85869 -0.00017 -0.00187 -0.00002 -0.00189 1.85680 A13 1.91396 0.00001 -0.00056 -0.00029 -0.00085 1.91311 A14 1.95485 0.00002 0.00177 -0.00005 0.00172 1.95658 A15 1.90485 -0.00014 -0.00163 0.00010 -0.00153 1.90332 A16 1.89796 -0.00015 -0.00271 0.00034 -0.00237 1.89560 A17 1.95707 0.00016 0.00169 -0.00022 0.00147 1.95854 A18 1.87040 0.00007 0.00137 -0.00034 0.00103 1.87143 A19 1.87593 0.00003 -0.00069 0.00019 -0.00050 1.87544 A20 1.85292 0.00021 0.00124 -0.00031 0.00093 1.85385 A21 2.03192 0.00000 -0.00028 -0.00053 -0.00080 2.03112 A22 1.84010 -0.00004 -0.00108 0.00036 -0.00071 1.83939 A23 1.97968 0.00004 -0.00014 -0.00002 -0.00013 1.97955 A24 1.81704 -0.00002 -0.00020 0.00029 0.00006 1.81710 A25 1.91968 -0.00005 0.00010 -0.00011 -0.00001 1.91966 A26 1.96681 0.00011 0.00105 -0.00019 0.00085 1.96767 A27 1.93746 -0.00003 0.00021 -0.00028 -0.00007 1.93738 A28 1.92117 0.00014 0.00269 -0.00008 0.00258 1.92375 A29 2.07073 -0.00011 -0.00089 0.00018 -0.00077 2.06996 A30 1.84863 0.00007 0.00134 0.00035 0.00168 1.85032 A31 1.78232 0.00004 -0.00112 0.00041 -0.00061 1.78171 A32 1.91070 -0.00016 -0.00266 -0.00001 -0.00266 1.90805 A33 1.92762 -0.00000 0.00032 -0.00087 -0.00057 1.92705 A34 1.90981 -0.00004 0.00020 -0.00048 -0.00030 1.90950 A35 2.06103 0.00003 -0.00107 0.00008 -0.00103 2.06000 A36 1.90446 0.00001 0.00048 0.00027 0.00075 1.90520 A37 1.76292 0.00004 0.00018 -0.00018 0.00009 1.76301 A38 1.90417 -0.00001 0.00053 0.00045 0.00100 1.90517 A39 1.91328 -0.00003 -0.00024 -0.00014 -0.00039 1.91288 A40 1.83560 -0.00008 0.00293 -0.00063 0.00261 1.83821 A41 1.86934 0.00015 0.00197 0.00016 0.00237 1.87171 A42 1.93505 -0.00019 0.00046 -0.00054 -0.00015 1.93490 A43 1.92565 -0.00003 -0.00134 -0.00057 -0.00196 1.92369 A44 1.96016 -0.00010 -0.00239 -0.00052 -0.00304 1.95711 A45 1.84190 -0.00001 -0.00283 0.00089 -0.00195 1.83995 A46 1.92887 0.00019 0.00390 0.00061 0.00454 1.93341 A47 1.84943 -0.00013 -0.00478 0.00014 -0.00425 1.84518 A48 2.12910 -0.00033 0.00300 -0.00062 0.00241 2.13151 A49 2.08347 0.00032 -0.00308 0.00064 -0.00242 2.08106 A50 2.06969 0.00001 0.00043 0.00005 0.00049 2.07018 A51 2.10694 0.00001 -0.00031 0.00003 -0.00028 2.10666 A52 2.08217 0.00011 -0.00022 0.00032 0.00011 2.08227 A53 2.09370 -0.00012 0.00066 -0.00032 0.00035 2.09405 A54 2.09851 -0.00003 0.00020 -0.00001 0.00019 2.09871 A55 2.11837 -0.00007 -0.00109 -0.00010 -0.00119 2.11718 A56 2.06628 0.00010 0.00090 0.00011 0.00101 2.06728 A57 2.08828 0.00002 -0.00025 -0.00005 -0.00030 2.08799 A58 2.01850 -0.00002 0.00068 0.00007 0.00074 2.01924 A59 2.17636 0.00000 -0.00040 -0.00001 -0.00042 2.17594 A60 2.08296 0.00003 0.00057 0.00009 0.00066 2.08362 A61 2.11364 0.00005 0.00020 0.00000 0.00020 2.11384 A62 2.08655 -0.00008 -0.00075 -0.00009 -0.00084 2.08571 A63 2.11988 -0.00004 -0.00061 -0.00011 -0.00072 2.11916 A64 2.08679 0.00005 0.00057 -0.00001 0.00057 2.08736 A65 2.07651 -0.00000 0.00001 0.00012 0.00014 2.07665 A66 2.06495 -0.00005 -0.00006 0.00000 -0.00006 2.06489 A67 1.94741 0.00003 0.00032 -0.00006 0.00026 1.94767 A68 1.94723 0.00001 0.00039 -0.00001 0.00038 1.94761 A69 1.84833 0.00001 0.00008 0.00000 0.00009 1.84841 A70 1.90516 -0.00002 -0.00031 0.00004 -0.00027 1.90488 A71 1.90693 -0.00003 -0.00010 0.00001 -0.00009 1.90684 A72 1.90756 0.00000 -0.00040 0.00002 -0.00038 1.90718 A73 1.98747 -0.00001 0.00021 -0.00015 0.00006 1.98753 A74 1.94667 0.00002 0.00007 0.00004 0.00011 1.94678 A75 1.93499 0.00001 0.00002 0.00006 0.00008 1.93507 A76 1.86001 0.00002 -0.00004 0.00004 0.00001 1.86002 A77 1.90189 -0.00001 -0.00013 -0.00000 -0.00013 1.90177 A78 1.91361 -0.00002 0.00005 -0.00009 -0.00004 1.91356 A79 1.90603 -0.00002 0.00003 -0.00006 -0.00003 1.90600 D1 1.22645 -0.00009 -0.00839 -0.00060 -0.00899 1.21746 D2 -0.87048 -0.00005 -0.00793 -0.00083 -0.00876 -0.87924 D3 -2.98852 -0.00002 -0.00681 -0.00043 -0.00724 -2.99576 D4 1.07431 -0.00004 0.00333 -0.00058 0.00275 1.07706 D5 -1.00123 -0.00015 0.00135 -0.00067 0.00068 -1.00055 D6 -3.11323 -0.00015 0.00236 -0.00045 0.00192 -3.11130 D7 -3.02111 0.00009 0.00281 -0.00048 0.00232 -3.01878 D8 1.18654 -0.00003 0.00082 -0.00056 0.00025 1.18679 D9 -0.92546 -0.00003 0.00184 -0.00034 0.00149 -0.92396 D10 -0.94421 0.00003 0.00361 -0.00055 0.00306 -0.94115 D11 -3.01974 -0.00009 0.00162 -0.00064 0.00098 -3.01876 D12 1.15144 -0.00009 0.00264 -0.00042 0.00223 1.15367 D13 -3.13129 -0.00011 -0.00649 0.00051 -0.00599 -3.13728 D14 -1.12959 -0.00007 -0.00677 -0.00004 -0.00675 -1.13634 D15 1.06963 -0.00008 -0.00754 0.00008 -0.00747 1.06216 D16 1.00414 -0.00004 -0.00463 0.00035 -0.00426 0.99988 D17 3.00584 0.00000 -0.00492 -0.00019 -0.00503 3.00081 D18 -1.07813 -0.00001 -0.00568 -0.00007 -0.00574 -1.08387 D19 -1.06495 -0.00012 -0.00749 0.00015 -0.00735 -1.07230 D20 0.93675 -0.00008 -0.00778 -0.00040 -0.00812 0.92863 D21 3.13597 -0.00009 -0.00854 -0.00028 -0.00883 3.12713 D22 -1.19414 -0.00007 0.00514 -0.00064 0.00451 -1.18963 D23 0.98362 0.00005 0.00737 -0.00088 0.00649 0.99011 D24 3.02521 -0.00007 0.00413 -0.00040 0.00373 3.02893 D25 0.87933 -0.00006 0.00485 -0.00032 0.00452 0.88385 D26 3.05709 0.00006 0.00707 -0.00056 0.00650 3.06359 D27 -1.18451 -0.00006 0.00383 -0.00009 0.00374 -1.18077 D28 2.93434 -0.00008 0.00431 -0.00075 0.00356 2.93790 D29 -1.17109 0.00004 0.00653 -0.00099 0.00554 -1.16555 D30 0.87050 -0.00008 0.00330 -0.00052 0.00277 0.87328 D31 0.99736 0.00001 0.00043 -0.00021 0.00021 0.99757 D32 -3.13255 0.00003 0.00083 0.00007 0.00090 -3.13165 D33 -1.09631 0.00005 0.00210 -0.00028 0.00181 -1.09450 D34 0.93543 -0.00014 -0.01752 0.00183 -0.01569 0.91974 D35 -1.21310 -0.00009 -0.01797 0.00190 -0.01607 -1.22918 D36 3.01557 -0.00026 -0.01894 0.00200 -0.01694 2.99863 D37 -1.01905 0.00011 -0.00016 0.00003 -0.00013 -1.01919 D38 1.08238 0.00004 -0.00082 0.00012 -0.00069 1.08168 D39 -3.09277 0.00001 -0.00077 -0.00004 -0.00081 -3.09358 D40 1.06388 -0.00003 -0.00009 0.00058 0.00051 1.06439 D41 3.10628 0.00006 -0.00005 0.00119 0.00123 3.10751 D42 -1.00001 0.00005 0.00089 0.00045 0.00135 -0.99866 D43 -1.07651 -0.00002 0.00067 0.00045 0.00110 -1.07541 D44 0.96589 0.00007 0.00072 0.00106 0.00183 0.96771 D45 -3.14040 0.00005 0.00165 0.00031 0.00195 -3.13845 D46 3.03475 -0.00003 -0.00044 0.00104 0.00058 3.03533 D47 -1.20603 0.00007 -0.00040 0.00165 0.00131 -1.20473 D48 0.97087 0.00005 0.00053 0.00090 0.00142 0.97229 D49 1.21805 0.00003 0.00149 -0.00023 0.00126 1.21930 D50 -3.00938 -0.00003 0.00011 0.00014 0.00026 -3.00912 D51 -0.82061 0.00005 0.00169 -0.00039 0.00131 -0.81930 D52 -1.13744 -0.00003 0.00245 -0.00025 0.00220 -1.13524 D53 2.95965 -0.00007 0.00350 -0.00001 0.00350 2.96315 D54 0.94501 -0.00004 0.00348 0.00006 0.00352 0.94853 D55 2.93084 -0.00000 0.00275 -0.00067 0.00209 2.93294 D56 0.74475 -0.00004 0.00380 -0.00043 0.00340 0.74814 D57 -1.26990 -0.00002 0.00378 -0.00036 0.00342 -1.26648 D58 0.88781 0.00005 0.00406 0.00012 0.00417 0.89198 D59 -1.29828 0.00000 0.00511 0.00036 0.00547 -1.29281 D60 2.97026 0.00003 0.00508 0.00043 0.00549 2.97575 D61 -2.64580 0.00002 -0.02153 0.00222 -0.01940 -2.66520 D62 -0.53129 0.00017 -0.01946 0.00253 -0.01701 -0.54830 D63 1.49953 0.00001 -0.02296 0.00237 -0.02062 1.47891 D64 -2.74632 -0.00010 0.01428 -0.00105 0.01314 -2.73319 D65 -0.66592 -0.00010 0.01410 -0.00173 0.01228 -0.65364 D66 1.34193 -0.00011 0.01470 -0.00136 0.01330 1.35523 D67 0.35646 0.00017 -0.02636 0.00344 -0.02282 0.33364 D68 2.50053 0.00003 -0.02774 0.00257 -0.02512 2.47541 D69 -1.63990 0.00012 -0.02341 0.00258 -0.02082 -1.66072 D70 0.13295 -0.00026 0.02854 -0.00380 0.02477 0.15772 D71 -1.99546 -0.00006 0.02812 -0.00291 0.02525 -1.97022 D72 2.18496 -0.00023 0.02652 -0.00393 0.02268 2.20764 D73 -0.56090 0.00012 0.15328 0.00175 0.15494 -0.40596 D74 2.62750 0.00001 0.14068 -0.00006 0.14053 2.76804 D75 1.52967 0.00010 0.15449 0.00123 0.15580 1.68547 D76 -1.56511 0.00000 0.14189 -0.00057 0.14140 -1.42371 D77 -2.70178 0.00015 0.15197 0.00242 0.15439 -2.54739 D78 0.48662 0.00005 0.13936 0.00061 0.13999 0.62661 D79 -3.08472 -0.00017 -0.01523 -0.00252 -0.01772 -3.10244 D80 0.08671 -0.00025 -0.02208 -0.00365 -0.02570 0.06100 D81 0.01041 -0.00006 -0.00275 -0.00072 -0.00348 0.00694 D82 -3.10134 -0.00014 -0.00960 -0.00185 -0.01146 -3.11280 D83 3.08208 0.00017 0.01413 0.00271 0.01687 3.09896 D84 -0.05761 0.00018 0.01795 0.00275 0.02073 -0.03688 D85 -0.01429 0.00007 0.00194 0.00098 0.00292 -0.01137 D86 3.12920 0.00009 0.00576 0.00103 0.00678 3.13598 D87 0.00158 0.00001 0.00071 0.00009 0.00081 0.00239 D88 -3.13252 -0.00002 -0.00098 -0.00061 -0.00159 -3.13411 D89 3.11314 0.00009 0.00759 0.00124 0.00884 3.12198 D90 -0.02096 0.00006 0.00590 0.00054 0.00644 -0.01452 D91 -0.01000 0.00003 0.00220 0.00030 0.00250 -0.00751 D92 -3.14150 -0.00001 -0.00074 -0.00054 -0.00128 3.14040 D93 3.12432 0.00006 0.00384 0.00098 0.00482 3.12914 D94 -0.00718 0.00002 0.00090 0.00014 0.00104 -0.00614 D95 0.00622 -0.00002 -0.00300 -0.00004 -0.00305 0.00318 D96 -3.12601 -0.00007 -0.00558 -0.00093 -0.00651 -3.13252 D97 3.13675 0.00003 0.00023 0.00088 0.00110 3.13785 D98 0.00451 -0.00002 -0.00235 -0.00001 -0.00236 0.00215 D99 -3.12278 -0.00008 -0.01789 0.00076 -0.01713 -3.13991 D100 0.02949 -0.00013 -0.02100 -0.00012 -0.02113 0.00836 D101 0.00604 -0.00003 0.00092 -0.00061 0.00032 0.00636 D102 -3.13744 -0.00005 -0.00287 -0.00066 -0.00352 -3.14096 D103 3.13842 0.00002 0.00347 0.00027 0.00373 -3.14103 D104 -0.00506 -0.00000 -0.00033 0.00022 -0.00011 -0.00516 D105 -1.09665 0.00009 0.02069 -0.00025 0.02045 -1.07620 D106 1.03960 0.00009 0.02081 -0.00025 0.02056 1.06016 D107 3.11340 0.00010 0.02059 -0.00023 0.02036 3.13376 D108 -1.07570 -0.00003 -0.00651 0.00003 -0.00648 -1.08218 D109 1.04716 -0.00003 -0.00660 0.00010 -0.00651 1.04065 D110 3.11949 -0.00003 -0.00658 0.00008 -0.00650 3.11299 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.497045 0.001800 NO RMS Displacement 0.093547 0.001200 NO Predicted change in Energy=-5.953735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044610 0.052209 0.037246 2 8 0 -0.143730 0.060252 1.463362 3 1 0 0.533198 0.666693 1.808616 4 6 0 1.265277 -0.654390 -0.430109 5 6 0 1.319794 -2.125198 0.000569 6 8 0 1.448492 -2.264977 1.402617 7 1 0 0.731335 -1.735463 1.795850 8 1 0 0.431058 -2.648139 -0.390825 9 1 0 2.200312 -2.589580 -0.453517 10 1 0 2.113923 -0.129319 0.034220 11 8 0 1.415623 -0.644580 -1.860131 12 6 0 1.407807 0.640948 -2.492009 13 6 0 0.072326 1.268158 -2.115510 14 6 0 -0.029423 1.421254 -0.607206 15 8 0 -1.196202 2.226080 -0.493962 16 6 0 -1.133322 3.138263 -1.590879 17 8 0 -0.210950 2.577461 -2.565558 18 6 0 -2.504251 3.371652 -2.174582 19 6 0 -3.546791 2.446829 -2.022118 20 6 0 -4.783935 2.669925 -2.610971 21 6 0 -5.006104 3.827826 -3.371853 22 6 0 -3.975217 4.762770 -3.526955 23 6 0 -2.738648 4.525384 -2.923714 24 1 0 -1.942598 5.256272 -3.047933 25 1 0 -4.123114 5.669258 -4.102489 26 8 0 -6.254135 3.952390 -3.908769 27 6 0 -6.538666 5.101699 -4.690364 28 1 0 -6.442579 6.024162 -4.102430 29 1 0 -5.883452 5.164982 -5.569236 30 1 0 -7.573415 4.990873 -5.019636 31 1 0 -5.600094 1.963785 -2.493589 32 1 0 -3.385348 1.559323 -1.419778 33 1 0 -0.679271 4.086632 -1.270735 34 1 0 0.844878 1.983885 -0.240900 35 1 0 -0.701563 0.566676 -2.463505 36 8 0 2.454094 1.466020 -2.082426 37 6 0 3.734371 1.044657 -2.542227 38 1 0 3.996413 0.054359 -2.151817 39 1 0 3.765895 1.015394 -3.640854 40 1 0 4.453305 1.783240 -2.181798 41 1 0 1.482597 0.413111 -3.563204 42 1 0 -0.915519 -0.517916 -0.303310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429579 0.000000 3 H 1.961939 0.972216 0.000000 4 C 1.559970 2.466018 2.700572 0.000000 5 C 2.569833 3.009627 3.417956 1.533535 0.000000 6 O 3.076190 2.818785 3.097949 2.446721 1.414864 7 H 2.624985 2.025062 2.410347 2.531542 1.929044 8 H 2.775137 3.332232 3.979458 2.161596 1.102954 9 H 3.501367 4.023750 4.301143 2.149372 1.094147 10 H 2.166155 2.678690 2.506154 1.100682 2.148326 11 O 2.493559 3.738177 3.994723 1.437937 2.379835 12 C 2.975442 4.288290 4.388733 2.439190 3.724547 13 C 2.475190 3.783390 3.996615 2.821330 4.189133 14 C 1.513219 2.480452 2.592702 2.452735 3.842798 15 O 2.516756 3.103164 3.274810 3.789468 5.050586 16 C 3.655108 4.447677 4.521340 4.635179 6.021171 17 O 3.630310 4.751111 4.830961 4.145389 5.571641 18 C 4.686226 5.456378 5.692870 5.784596 7.040594 19 C 4.715978 5.424494 5.872795 5.942058 6.976986 20 C 6.027163 6.703886 7.198444 7.238798 8.189557 21 C 7.105890 7.824104 8.216684 8.250718 9.318193 22 C 7.095251 7.854758 8.097652 8.148549 9.376815 23 C 6.002868 6.776241 6.927440 7.005680 8.321816 24 H 6.340580 7.112407 7.126000 7.216605 8.626857 25 H 8.082255 8.847324 9.035932 9.083483 10.354414 26 O 8.327103 9.019178 9.463202 9.479718 10.468256 27 C 9.487909 10.206848 10.579097 10.591689 11.661401 28 H 9.681692 10.306395 10.597378 10.839744 11.979195 29 H 9.574192 10.414418 10.762932 10.553674 11.664313 30 H 10.326924 11.024541 11.447303 11.447936 12.447092 31 H 6.397081 7.003770 7.603202 7.631914 8.415786 32 H 3.943963 4.589967 5.155029 5.244834 6.142592 33 H 4.288377 4.896307 4.759040 5.192803 6.648255 34 H 2.144744 2.753583 2.456147 2.678252 4.143478 35 H 2.636289 3.998490 4.448107 3.081260 4.171778 36 O 3.568668 4.614919 4.412366 2.939315 4.303760 37 C 4.681809 5.661578 5.414813 3.666638 4.726942 38 H 4.595854 5.496393 5.296588 3.305406 4.067865 39 H 5.382945 6.500037 6.345758 4.398881 5.395062 40 H 5.305833 6.114622 5.704149 4.378810 5.464202 41 H 3.927576 5.294885 5.460963 3.317088 4.378355 42 H 1.095218 2.012726 2.821757 2.188738 2.769895 6 7 8 9 10 6 O 0.000000 7 H 0.974336 0.000000 8 H 2.097240 2.388449 0.000000 9 H 2.028753 2.819054 1.771332 0.000000 10 H 2.622279 2.755828 3.058946 2.509629 0.000000 11 O 3.643115 3.876141 2.672541 2.525336 2.083670 12 C 4.859441 4.948805 4.023320 3.901259 2.733815 13 C 5.172437 4.975417 4.294254 4.708789 3.277561 14 C 4.451058 4.039590 4.101075 4.591528 2.722065 15 O 5.546261 4.965124 5.139711 5.893091 4.096805 16 C 6.694907 6.220939 6.113089 6.724202 4.884940 17 O 6.476833 6.205730 5.696362 6.080560 4.414809 18 C 7.758358 7.232978 6.930780 7.786608 6.201866 19 C 7.673511 7.097239 6.666566 7.800969 6.550477 20 C 8.905352 8.321401 7.772195 9.005371 7.900206 21 C 10.078672 9.517013 8.965902 10.081281 8.829220 22 C 10.154138 9.628650 9.174538 10.081678 8.584412 23 C 9.075147 8.573988 8.241481 9.006549 7.345957 24 H 9.374224 8.916081 8.670304 9.244030 7.413476 25 H 11.149039 10.638890 10.183125 11.023118 9.467655 26 O 11.233740 10.662604 10.031685 11.234491 10.110979 27 C 12.457409 11.902549 11.274887 12.388558 11.160311 28 H 12.699779 12.102336 11.671834 12.736196 11.322144 29 H 12.552626 12.067146 11.301939 12.314668 11.107941 30 H 13.239619 12.675303 11.993831 13.184781 12.066580 31 H 9.096450 8.495334 7.878214 9.259662 8.383135 32 H 6.779174 6.175998 5.772905 7.024717 5.933600 33 H 7.212289 6.729824 6.882166 7.316532 5.222938 34 H 4.595468 4.242027 4.652888 4.774829 2.480282 35 H 5.252418 5.049271 3.989219 4.735281 3.827532 36 O 5.203566 5.315864 4.886767 4.377858 2.672267 37 C 5.633891 5.963741 5.401588 4.463601 3.262231 38 H 4.950276 5.426626 4.807946 3.619477 2.890720 39 H 6.447310 6.806873 5.924973 5.060238 4.188741 40 H 6.185871 6.485061 6.246853 5.213875 3.747176 41 H 5.642047 5.822390 4.532215 4.381942 3.692460 42 H 3.398670 2.932749 2.521662 3.744697 3.072858 11 12 13 14 15 11 O 0.000000 12 C 1.432450 0.000000 13 C 2.351220 1.522713 0.000000 14 C 2.815253 2.495393 1.519464 0.000000 15 O 4.114455 3.644955 2.270726 1.421950 0.000000 16 C 4.569411 3.675044 2.286070 2.265905 1.428026 17 O 3.677624 2.525048 1.413174 2.281427 2.320711 18 C 5.620891 4.781391 3.326698 3.519303 2.418225 19 C 5.848812 5.294340 3.807360 3.927550 2.812340 20 C 7.069953 6.516791 5.078750 5.308449 4.189338 21 C 7.970339 7.215855 5.824152 6.180794 5.036189 22 C 7.815299 6.858387 5.530559 5.938009 4.832884 23 C 6.716972 5.698096 4.377703 4.726705 3.683699 24 H 6.892647 5.730225 4.564469 4.932013 4.032609 25 H 8.693120 7.646479 6.396834 6.857175 5.783058 26 O 9.173562 8.466298 7.102462 7.486922 6.342218 27 C 10.212770 9.374299 8.064187 8.519865 7.377052 28 H 10.547577 9.654067 8.307310 8.633188 7.414239 29 H 10.039172 9.115846 7.911052 8.538553 7.507720 30 H 11.069942 10.294323 8.986095 9.440526 8.294254 31 H 7.511666 7.131659 5.727406 5.906365 4.843714 32 H 5.300984 4.996741 3.538973 3.455658 2.468616 33 H 5.207719 4.209529 3.036830 2.822554 2.081405 34 H 3.139504 2.681018 2.150178 1.102332 2.070919 35 H 2.512704 2.110870 1.100946 2.151260 2.622477 36 O 2.362725 1.393994 2.390202 2.888968 4.052847 37 C 2.948792 2.361865 3.693592 4.248797 5.468245 38 H 2.689623 2.675948 4.107687 4.523448 5.867547 39 H 3.383825 2.649648 4.004125 4.875672 5.999258 40 H 3.901960 3.267434 4.411653 4.765000 5.912853 41 H 2.005905 1.097708 2.194491 3.469939 4.459043 42 H 2.806057 3.395763 2.729463 2.153578 2.764896 16 17 18 19 20 16 C 0.000000 17 O 1.454395 0.000000 18 C 1.508186 2.458217 0.000000 19 C 2.547328 3.382340 1.401939 0.000000 20 C 3.819281 4.574145 2.424833 1.388181 0.000000 21 C 4.318080 5.020660 2.810841 2.420441 1.403223 22 C 3.803128 4.457529 2.434720 2.794936 2.423438 23 C 2.505520 3.211221 1.395435 2.405486 2.779161 24 H 2.695161 3.226037 2.151740 3.393920 3.866952 25 H 4.653277 5.217892 3.408304 3.878678 3.414280 26 O 5.679625 6.341508 4.172085 3.627103 2.343178 27 C 6.532965 7.136285 5.059519 4.808242 3.649175 28 H 6.544045 7.285254 5.124728 5.050802 4.028208 29 H 6.519099 6.920594 5.114558 5.042855 4.023130 30 H 7.527506 8.127296 6.034288 5.627698 4.355418 31 H 4.705989 5.424449 3.415860 2.161405 1.085600 32 H 2.755713 3.525085 2.151883 1.084686 2.146724 33 H 1.099117 2.042911 2.158399 3.387654 4.544399 34 H 2.658628 2.621285 4.108733 4.761702 6.145846 35 H 2.749718 2.072287 3.346797 3.438767 4.594688 36 O 3.988429 2.927658 5.312731 6.080809 7.356481 37 C 5.383557 4.232682 6.668619 7.433163 8.672241 38 H 6.011596 4.923325 7.298190 7.914585 9.173141 39 H 5.719379 4.405861 6.856868 7.625266 8.769135 40 H 5.778899 4.746929 7.136574 8.029158 9.289618 41 H 4.261402 2.923664 5.155210 5.639654 6.728252 42 H 3.882386 3.898146 4.599399 4.320603 5.518358 21 22 23 24 25 21 C 0.000000 22 C 1.400323 0.000000 23 C 2.414285 1.396192 0.000000 24 H 3.395652 2.145820 1.087806 0.000000 25 H 2.168956 1.083898 2.148186 2.457091 0.000000 26 O 1.364322 2.448666 3.695578 4.585901 2.743431 27 C 2.389554 2.835430 4.230050 4.883166 2.550021 28 H 2.724169 2.830222 4.165910 4.685237 2.346459 29 H 2.717759 2.823835 4.159045 4.679276 2.346152 30 H 3.264805 3.902199 5.290041 5.971947 3.633998 31 H 2.144486 3.397409 3.864540 4.952276 4.301228 32 H 3.403462 3.879461 3.387856 4.289504 4.963145 33 H 4.816967 4.051044 2.676916 2.474366 4.731131 34 H 6.887451 6.461708 5.147657 5.134001 7.292105 35 H 5.476246 5.427240 4.475810 4.886106 6.358430 36 O 7.930656 7.368261 6.085396 5.884651 8.062725 37 C 9.210332 8.615788 7.359414 7.086707 9.249942 38 H 9.837320 9.359862 8.120772 7.945739 10.062750 39 H 9.215753 8.601198 7.425860 7.136070 9.171043 40 H 9.750743 9.040300 7.732657 7.329374 9.609639 41 H 7.334858 6.979153 5.927786 5.954299 7.703370 42 H 6.710762 6.902122 5.968685 6.475268 7.937478 26 27 28 29 30 26 O 0.000000 27 C 1.418718 0.000000 28 H 2.089320 1.098106 0.000000 29 H 2.089243 1.098055 1.789506 0.000000 30 H 2.013200 1.091517 1.785425 1.785595 0.000000 31 H 2.526866 3.943760 4.448013 4.448321 4.408874 32 H 4.489073 5.760953 6.039708 6.038154 6.501878 33 H 6.168983 6.859791 6.707328 6.835455 7.899439 34 H 8.229474 9.167072 9.183805 9.153194 10.136368 35 H 6.662049 7.719916 8.088850 7.592229 8.563275 36 O 9.238550 10.044363 10.198425 9.764980 11.027363 37 C 10.492502 11.252083 11.436784 10.892308 12.230135 38 H 11.106541 11.954403 12.182610 11.636535 12.901724 39 H 10.445033 11.134780 11.380411 10.679308 12.094851 40 H 11.060601 11.752808 11.848820 11.391201 12.766528 41 H 8.514865 9.359167 9.725383 8.992392 10.251266 42 H 7.841160 9.079984 9.369125 9.203568 9.844698 31 32 33 34 35 31 H 0.000000 32 H 2.494345 0.000000 33 H 5.496940 3.705720 0.000000 34 H 6.827347 4.411895 2.793767 0.000000 35 H 5.093959 3.045885 3.716623 3.056130 0.000000 36 O 8.080022 5.877661 4.164664 2.499795 3.303364 37 C 9.379733 7.226007 5.509132 3.811486 4.462307 38 H 9.790590 7.569095 6.236790 4.160150 4.736095 39 H 9.483533 7.507950 5.899954 4.585848 4.641733 40 H 10.059853 7.878788 5.699033 4.102205 5.303966 41 H 7.328927 5.441045 4.839818 3.729842 2.450199 42 H 5.735974 3.414891 4.711007 3.059722 2.426635 36 37 38 39 40 36 O 0.000000 37 C 1.424105 0.000000 38 H 2.091973 1.096256 0.000000 39 H 2.086285 1.099469 1.787165 0.000000 40 H 2.026660 1.091916 1.788485 1.786328 0.000000 41 H 2.060371 2.551810 2.905165 2.362673 3.551147 42 H 4.295992 5.392204 5.279352 5.950284 6.135822 41 42 41 H 0.000000 42 H 4.152671 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.272105 -1.277150 -0.243037 2 8 0 -2.694092 -2.244849 -1.206977 3 1 0 -3.004145 -1.768466 -1.995729 4 6 0 -3.490268 -0.491774 0.333827 5 6 0 -4.479804 -1.406416 1.065932 6 8 0 -5.147293 -2.285448 0.180720 7 1 0 -4.451474 -2.737759 -0.329752 8 1 0 -3.946583 -1.946213 1.866433 9 1 0 -5.243668 -0.784335 1.542046 10 1 0 -4.017401 -0.022356 -0.510731 11 8 0 -3.096352 0.518299 1.278415 12 6 0 -2.171957 1.505386 0.806115 13 6 0 -0.945252 0.725790 0.352159 14 6 0 -1.315631 -0.229555 -0.769852 15 8 0 -0.028899 -0.655407 -1.199868 16 6 0 0.803089 0.501213 -1.103515 17 8 0 0.138325 1.437243 -0.210653 18 6 0 2.181652 0.132049 -0.615759 19 6 0 2.423276 -1.034032 0.124042 20 6 0 3.695933 -1.321819 0.597929 21 6 0 4.760304 -0.443530 0.343454 22 6 0 4.533985 0.721657 -0.399529 23 6 0 3.248967 0.993363 -0.873086 24 1 0 3.080602 1.900045 -1.450063 25 1 0 5.340286 1.412507 -0.617338 26 8 0 5.969643 -0.816320 0.853258 27 6 0 7.084269 0.032655 0.630517 28 1 0 7.303367 0.139398 -0.440202 29 1 0 6.927642 1.027996 1.066966 30 1 0 7.930228 -0.448428 1.124806 31 1 0 3.895456 -2.225252 1.165844 32 1 0 1.607474 -1.724911 0.307615 33 1 0 0.857168 1.012259 -2.075094 34 1 0 -1.807511 0.335493 -1.578499 35 1 0 -0.611659 0.147619 1.227667 36 8 0 -2.668300 2.269452 -0.248904 37 6 0 -3.712085 3.162307 0.127124 38 1 0 -4.585744 2.621856 0.509757 39 1 0 -3.365258 3.869473 0.894235 40 1 0 -3.988009 3.715520 -0.772932 41 1 0 -1.975331 2.130889 1.686483 42 1 0 -1.795936 -1.859962 0.552637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6133450 0.1207075 0.1091126 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1907.3327554722 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004510 -0.000572 -0.000683 Ang= -0.53 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) = -1110.12497438 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068717 0.000000188 -0.000091654 2 8 0.000013762 -0.000011245 0.000044678 3 1 -0.000012341 -0.000017333 0.000001457 4 6 -0.000059547 0.000021445 0.000151971 5 6 0.000028146 -0.000023343 0.000093286 6 8 -0.000054434 -0.000011586 -0.000072413 7 1 0.000035656 0.000019387 0.000042652 8 1 -0.000001564 0.000005087 -0.000019773 9 1 0.000008196 0.000022428 -0.000028637 10 1 -0.000018682 0.000020062 -0.000009593 11 8 0.000052510 -0.000026601 -0.000114938 12 6 -0.000202668 -0.000098457 -0.000024743 13 6 0.000132344 -0.000052047 0.000055972 14 6 0.000147742 0.000077336 -0.000047212 15 8 -0.000145678 0.000014391 -0.000094921 16 6 -0.000063871 -0.000007912 0.000156145 17 8 0.000042685 -0.000142553 -0.000173212 18 6 -0.000068656 0.000071020 0.000208745 19 6 0.000040298 -0.000107075 -0.000043537 20 6 -0.000043880 0.000071568 -0.000111282 21 6 -0.000003377 -0.000043669 0.000028502 22 6 0.000035803 -0.000035800 -0.000070098 23 6 -0.000040796 -0.000024376 0.000082076 24 1 0.000007517 0.000065040 0.000023289 25 1 0.000009181 -0.000001685 -0.000011067 26 8 -0.000009919 0.000011935 -0.000037599 27 6 -0.000004743 0.000004163 0.000035175 28 1 0.000008102 0.000006686 -0.000000437 29 1 -0.000004230 -0.000008263 -0.000011244 30 1 -0.000003965 0.000003239 0.000008835 31 1 0.000002661 -0.000001840 0.000017003 32 1 -0.000004805 0.000104192 -0.000005953 33 1 0.000044639 -0.000007463 -0.000038513 34 1 -0.000011544 0.000014519 -0.000001211 35 1 -0.000000261 -0.000014436 -0.000003586 36 8 0.000105721 0.000058053 0.000052339 37 6 -0.000049717 0.000008515 -0.000000213 38 1 0.000010115 -0.000007057 0.000003290 39 1 0.000004990 -0.000004908 -0.000003392 40 1 0.000008489 0.000001784 -0.000002096 41 1 0.000020481 0.000029656 0.000001197 42 1 -0.000023076 0.000016957 0.000010710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208745 RMS 0.000059965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212984 RMS 0.000037462 Search for a local minimum. Step number 16 out of a maximum of 243 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 11 12 13 14 15 16 DE= -1.37D-05 DEPred=-5.95D-06 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.6730D+00 1.1330D+00 Trust test= 2.30D+00 RLast= 3.78D-01 DXMaxT set to 1.59D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00275 0.00398 0.00505 0.00904 Eigenvalues --- 0.01091 0.01238 0.01394 0.01443 0.01478 Eigenvalues --- 0.01889 0.01980 0.02209 0.02668 0.02723 Eigenvalues --- 0.02811 0.02814 0.02826 0.02829 0.02843 Eigenvalues --- 0.02846 0.03010 0.03368 0.04344 0.04561 Eigenvalues --- 0.04720 0.04786 0.05198 0.05294 0.05715 Eigenvalues --- 0.06095 0.06275 0.06451 0.06570 0.06886 Eigenvalues --- 0.07120 0.07750 0.07810 0.07982 0.08917 Eigenvalues --- 0.09748 0.10056 0.10134 0.10610 0.10659 Eigenvalues --- 0.11262 0.11695 0.14209 0.14751 0.15607 Eigenvalues --- 0.15843 0.15963 0.15991 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16030 0.16072 Eigenvalues --- 0.16165 0.16446 0.17274 0.18523 0.19457 Eigenvalues --- 0.19700 0.20706 0.21472 0.22021 0.22869 Eigenvalues --- 0.23628 0.23980 0.24904 0.25051 0.25160 Eigenvalues --- 0.25255 0.27300 0.27426 0.28959 0.29544 Eigenvalues --- 0.31048 0.31141 0.31311 0.31474 0.31526 Eigenvalues --- 0.31700 0.31822 0.31927 0.31949 0.31962 Eigenvalues --- 0.31993 0.32025 0.32054 0.32059 0.32530 Eigenvalues --- 0.33234 0.33300 0.33489 0.33854 0.35729 Eigenvalues --- 0.36491 0.36842 0.38589 0.39719 0.42037 Eigenvalues --- 0.42662 0.43039 0.43148 0.44051 0.46553 Eigenvalues --- 0.47957 0.50158 0.50301 0.50609 0.55836 Eigenvalues --- 0.55975 0.56431 0.58634 0.59263 0.61880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.25527210D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04540 0.48160 -2.00000 1.47300 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13669525 RMS(Int)= 0.00409497 Iteration 2 RMS(Cart)= 0.00831033 RMS(Int)= 0.00022411 Iteration 3 RMS(Cart)= 0.00002786 RMS(Int)= 0.00022370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70151 0.00005 -0.00001 0.00058 0.00058 2.70209 R2 2.94792 -0.00005 0.00012 0.00171 0.00189 2.94981 R3 2.85957 0.00001 -0.00007 -0.00110 -0.00122 2.85835 R4 2.06966 0.00001 -0.00008 -0.00088 -0.00096 2.06870 R5 1.83722 -0.00002 0.00004 0.00079 0.00083 1.83805 R6 2.89796 -0.00001 0.00002 0.00066 0.00068 2.89864 R7 2.07999 -0.00001 -0.00011 0.00009 -0.00002 2.07997 R8 2.71731 0.00010 -0.00017 -0.00468 -0.00464 2.71267 R9 2.67371 -0.00003 -0.00002 -0.00106 -0.00108 2.67263 R10 2.08428 0.00001 -0.00003 -0.00007 -0.00010 2.08419 R11 2.06764 0.00001 -0.00004 -0.00032 -0.00036 2.06728 R12 1.84123 0.00000 0.00010 0.00105 0.00114 1.84237 R13 2.70694 -0.00002 0.00011 0.00380 0.00396 2.71090 R14 2.87751 -0.00007 0.00008 0.00137 0.00140 2.87891 R15 2.63427 0.00011 -0.00009 -0.00310 -0.00319 2.63107 R16 2.07437 -0.00001 -0.00009 -0.00074 -0.00083 2.07354 R17 2.87137 -0.00002 0.00006 0.00167 0.00168 2.87305 R18 2.67051 0.00000 -0.00004 -0.00133 -0.00132 2.66919 R19 2.08049 0.00001 -0.00004 -0.00049 -0.00053 2.07996 R20 2.68710 0.00011 -0.00000 -0.00002 0.00005 2.68714 R21 2.08311 -0.00000 0.00005 0.00017 0.00022 2.08332 R22 2.69858 -0.00008 -0.00029 -0.00618 -0.00661 2.69197 R23 2.74841 0.00021 0.00073 0.00946 0.01004 2.75845 R24 2.85006 0.00005 -0.00081 -0.00564 -0.00645 2.84361 R25 2.07703 0.00000 0.00007 0.00077 0.00083 2.07786 R26 2.64928 -0.00001 0.00045 0.00354 0.00399 2.65327 R27 2.63699 -0.00000 -0.00031 -0.00275 -0.00306 2.63393 R28 2.62328 0.00009 -0.00033 -0.00271 -0.00304 2.62024 R29 2.04976 -0.00009 0.00002 0.00013 0.00015 2.04991 R30 2.65171 -0.00005 0.00042 0.00345 0.00388 2.65559 R31 2.05149 0.00000 -0.00005 -0.00049 -0.00054 2.05095 R32 2.64623 -0.00001 -0.00025 -0.00223 -0.00248 2.64375 R33 2.57819 0.00002 -0.00014 -0.00077 -0.00092 2.57728 R34 2.63842 -0.00001 0.00035 0.00302 0.00337 2.64180 R35 2.04827 0.00000 -0.00006 -0.00047 -0.00053 2.04774 R36 2.05566 0.00005 -0.00002 -0.00064 -0.00066 2.05500 R37 2.68099 -0.00001 0.00005 0.00035 0.00040 2.68139 R38 2.07512 0.00001 -0.00006 -0.00065 -0.00071 2.07441 R39 2.07502 0.00001 -0.00007 -0.00047 -0.00054 2.07449 R40 2.06267 0.00000 -0.00004 -0.00033 -0.00037 2.06230 R41 2.69117 -0.00002 0.00006 0.00104 0.00110 2.69226 R42 2.07162 0.00001 -0.00005 -0.00056 -0.00061 2.07102 R43 2.07770 0.00000 -0.00006 -0.00069 -0.00074 2.07695 R44 2.06342 0.00001 -0.00004 -0.00049 -0.00053 2.06289 A1 1.93867 -0.00003 -0.00011 -0.00155 -0.00153 1.93714 A2 2.00474 0.00002 0.00027 0.00055 0.00083 2.00557 A3 1.83174 -0.00001 -0.00008 -0.00099 -0.00109 1.83065 A4 1.84812 0.00001 -0.00014 -0.00020 -0.00041 1.84771 A5 1.91640 0.00002 0.00012 0.00218 0.00223 1.91863 A6 1.92465 -0.00001 -0.00005 0.00016 0.00013 1.92478 A7 1.88546 0.00002 -0.00010 -0.00160 -0.00171 1.88375 A8 1.96075 0.00004 -0.00004 -0.00138 -0.00143 1.95931 A9 1.88068 -0.00002 -0.00020 -0.00353 -0.00372 1.87696 A10 1.96346 -0.00000 0.00012 0.00352 0.00365 1.96710 A11 1.88772 0.00000 0.00014 0.00187 0.00200 1.88972 A12 1.85680 -0.00003 0.00002 -0.00098 -0.00096 1.85584 A13 1.91311 0.00001 -0.00003 0.00060 0.00057 1.91367 A14 1.95658 0.00004 -0.00005 0.00151 0.00146 1.95804 A15 1.90332 -0.00003 -0.00004 -0.00183 -0.00187 1.90146 A16 1.89560 -0.00003 -0.00021 -0.00237 -0.00259 1.89301 A17 1.95854 0.00001 0.00023 0.00229 0.00252 1.96106 A18 1.87143 0.00000 0.00013 0.00098 0.00111 1.87254 A19 1.87544 0.00001 -0.00008 -0.00079 -0.00087 1.87457 A20 1.85385 0.00008 -0.00002 0.00038 0.00037 1.85422 A21 2.03112 -0.00003 -0.00002 0.00212 0.00203 2.03315 A22 1.83939 0.00003 -0.00025 -0.00343 -0.00370 1.83569 A23 1.97955 -0.00001 -0.00004 -0.00021 -0.00034 1.97921 A24 1.81710 0.00000 -0.00010 -0.00246 -0.00246 1.81465 A25 1.91966 -0.00002 0.00008 0.00170 0.00180 1.92146 A26 1.96767 0.00001 0.00015 0.00175 0.00189 1.96956 A27 1.93738 -0.00001 0.00013 0.00219 0.00231 1.93969 A28 1.92375 0.00002 -0.00006 -0.00213 -0.00213 1.92162 A29 2.06996 0.00000 0.00015 0.00122 0.00170 2.07166 A30 1.85032 -0.00001 -0.00045 -0.00415 -0.00464 1.84568 A31 1.78171 -0.00004 0.00055 0.00646 0.00654 1.78825 A32 1.90805 0.00001 -0.00030 -0.00190 -0.00218 1.90587 A33 1.92705 0.00002 0.00009 0.00050 0.00065 1.92770 A34 1.90950 -0.00002 0.00012 0.00233 0.00256 1.91206 A35 2.06000 -0.00002 0.00043 0.00307 0.00377 2.06377 A36 1.90520 -0.00000 -0.00010 -0.00071 -0.00079 1.90441 A37 1.76301 0.00004 -0.00041 -0.00259 -0.00339 1.75961 A38 1.90517 0.00001 -0.00008 -0.00132 -0.00147 1.90370 A39 1.91288 -0.00001 -0.00001 -0.00110 -0.00109 1.91179 A40 1.83821 -0.00000 -0.00114 -0.00868 -0.01148 1.82673 A41 1.87171 -0.00004 -0.00065 -0.00313 -0.00496 1.86675 A42 1.93490 0.00010 -0.00009 0.00008 0.00037 1.93527 A43 1.92369 -0.00001 0.00040 0.00160 0.00223 1.92592 A44 1.95711 0.00003 0.00049 -0.00029 0.00081 1.95793 A45 1.83995 -0.00000 0.00033 0.00157 0.00198 1.84193 A46 1.93341 -0.00008 -0.00046 0.00017 -0.00044 1.93297 A47 1.84518 0.00003 0.00089 0.00788 0.00676 1.85194 A48 2.13151 0.00017 -0.00088 -0.00845 -0.00931 2.12220 A49 2.08106 -0.00013 0.00089 0.00844 0.00935 2.09041 A50 2.07018 -0.00004 -0.00010 0.00004 -0.00005 2.07013 A51 2.10666 -0.00000 0.00008 0.00024 0.00032 2.10698 A52 2.08227 -0.00002 0.00014 0.00131 0.00146 2.08374 A53 2.09405 0.00003 -0.00025 -0.00155 -0.00179 2.09226 A54 2.09871 0.00002 -0.00009 -0.00070 -0.00079 2.09792 A55 2.11718 -0.00002 0.00013 0.00127 0.00141 2.11859 A56 2.06728 0.00000 -0.00005 -0.00057 -0.00062 2.06667 A57 2.08799 -0.00002 0.00010 0.00073 0.00083 2.08881 A58 2.01924 0.00002 -0.00021 -0.00181 -0.00203 2.01721 A59 2.17594 -0.00000 0.00011 0.00109 0.00121 2.17715 A60 2.08362 0.00001 -0.00011 -0.00051 -0.00062 2.08300 A61 2.11384 0.00000 0.00011 0.00108 0.00119 2.11503 A62 2.08571 -0.00001 0.00000 -0.00057 -0.00057 2.08514 A63 2.11916 0.00004 0.00012 0.00021 0.00032 2.11949 A64 2.08736 -0.00000 -0.00000 0.00031 0.00031 2.08767 A65 2.07665 -0.00004 -0.00012 -0.00051 -0.00063 2.07602 A66 2.06489 0.00000 -0.00006 -0.00041 -0.00047 2.06442 A67 1.94767 0.00000 0.00001 0.00003 0.00005 1.94771 A68 1.94761 -0.00000 -0.00006 -0.00024 -0.00030 1.94732 A69 1.84841 -0.00000 -0.00002 0.00006 0.00004 1.84845 A70 1.90488 0.00000 0.00002 -0.00008 -0.00006 1.90483 A71 1.90684 -0.00000 -0.00004 0.00005 0.00001 1.90686 A72 1.90718 0.00000 0.00008 0.00019 0.00027 1.90745 A73 1.98753 -0.00002 0.00005 0.00108 0.00112 1.98865 A74 1.94678 0.00001 -0.00003 -0.00061 -0.00064 1.94614 A75 1.93507 0.00001 -0.00003 -0.00047 -0.00050 1.93457 A76 1.86002 0.00000 0.00003 -0.00019 -0.00015 1.85986 A77 1.90177 -0.00001 0.00002 0.00041 0.00043 1.90220 A78 1.91356 -0.00001 0.00001 0.00048 0.00049 1.91405 A79 1.90600 -0.00001 0.00000 0.00039 0.00040 1.90640 D1 1.21746 -0.00000 0.00147 -0.02142 -0.01994 1.19752 D2 -0.87924 -0.00001 0.00155 -0.02038 -0.01883 -0.89806 D3 -2.99576 0.00000 0.00151 -0.02020 -0.01871 -3.01447 D4 1.07706 -0.00001 -0.00011 0.00874 0.00862 1.08568 D5 -1.00055 -0.00003 -0.00013 0.00954 0.00941 -0.99114 D6 -3.11130 -0.00003 -0.00002 0.00900 0.00895 -3.10235 D7 -3.01878 0.00000 0.00006 0.00832 0.00841 -3.01037 D8 1.18679 -0.00002 0.00004 0.00912 0.00920 1.19599 D9 -0.92396 -0.00002 0.00014 0.00858 0.00874 -0.91522 D10 -0.94115 0.00001 -0.00002 0.00954 0.00950 -0.93164 D11 -3.01876 -0.00001 -0.00003 0.01035 0.01029 -3.00847 D12 1.15367 -0.00001 0.00007 0.00980 0.00983 1.16350 D13 -3.13728 -0.00001 -0.00024 -0.00632 -0.00652 3.13939 D14 -1.13634 0.00001 -0.00041 -0.00600 -0.00662 -1.14296 D15 1.06216 -0.00001 -0.00016 -0.00568 -0.00578 1.05638 D16 0.99988 0.00001 -0.00017 -0.00455 -0.00479 0.99509 D17 3.00081 0.00003 -0.00034 -0.00424 -0.00489 2.99592 D18 -1.08387 0.00001 -0.00009 -0.00392 -0.00405 -1.08793 D19 -1.07230 -0.00002 -0.00020 -0.00712 -0.00727 -1.07957 D20 0.92863 0.00001 -0.00037 -0.00680 -0.00737 0.92126 D21 3.12713 -0.00002 -0.00012 -0.00648 -0.00654 3.12060 D22 -1.18963 -0.00001 -0.00024 0.00971 0.00947 -1.18016 D23 0.99011 0.00001 -0.00001 0.01238 0.01237 1.00248 D24 3.02893 -0.00002 -0.00024 0.00911 0.00888 3.03781 D25 0.88385 -0.00001 -0.00042 0.00572 0.00530 0.88916 D26 3.06359 0.00001 -0.00018 0.00839 0.00821 3.07180 D27 -1.18077 -0.00001 -0.00041 0.00513 0.00472 -1.17606 D28 2.93790 -0.00001 -0.00038 0.00685 0.00647 2.94437 D29 -1.16555 0.00001 -0.00014 0.00952 0.00938 -1.15617 D30 0.87328 -0.00002 -0.00037 0.00625 0.00588 0.87916 D31 0.99757 -0.00002 0.00020 -0.00431 -0.00407 0.99350 D32 -3.13165 0.00001 0.00024 -0.00451 -0.00425 -3.13590 D33 -1.09450 -0.00000 0.00040 -0.00254 -0.00213 -1.09663 D34 0.91974 -0.00002 -0.00116 -0.02469 -0.02585 0.89388 D35 -1.22918 -0.00001 -0.00125 -0.02515 -0.02640 -1.25558 D36 2.99863 -0.00003 -0.00137 -0.02610 -0.02747 2.97116 D37 -1.01919 0.00003 -0.00029 -0.00172 -0.00201 -1.02120 D38 1.08168 0.00001 -0.00038 -0.00202 -0.00244 1.07924 D39 -3.09358 0.00000 -0.00030 -0.00106 -0.00142 -3.09500 D40 1.06439 0.00002 0.00021 0.00376 0.00395 1.06834 D41 3.10751 -0.00002 0.00100 0.01152 0.01215 3.11966 D42 -0.99866 -0.00000 0.00084 0.00950 0.01026 -0.98839 D43 -1.07541 0.00003 0.00036 0.00515 0.00561 -1.06980 D44 0.96771 -0.00001 0.00115 0.01290 0.01380 0.98152 D45 -3.13845 0.00001 0.00099 0.01088 0.01192 -3.12653 D46 3.03533 0.00004 0.00002 -0.00028 -0.00017 3.03516 D47 -1.20473 0.00001 0.00081 0.00747 0.00802 -1.19671 D48 0.97229 0.00002 0.00065 0.00546 0.00614 0.97843 D49 1.21930 -0.00000 0.00038 0.00497 0.00539 1.22470 D50 -3.00912 0.00001 0.00010 0.00166 0.00172 -3.00740 D51 -0.81930 0.00000 0.00044 0.00674 0.00717 -0.81213 D52 -1.13524 0.00000 -0.00016 -0.00373 -0.00387 -1.13911 D53 2.96315 0.00001 -0.00049 -0.00697 -0.00758 2.95557 D54 0.94853 -0.00000 -0.00026 -0.00399 -0.00419 0.94434 D55 2.93294 0.00001 -0.00065 -0.00805 -0.00882 2.92412 D56 0.74814 0.00002 -0.00098 -0.01129 -0.01253 0.73562 D57 -1.26648 0.00001 -0.00075 -0.00831 -0.00914 -1.27561 D58 0.89198 0.00001 -0.00092 -0.01107 -0.01193 0.88005 D59 -1.29281 0.00001 -0.00125 -0.01431 -0.01564 -1.30845 D60 2.97575 0.00000 -0.00102 -0.01133 -0.01225 2.96350 D61 -2.66520 0.00001 0.00642 0.06014 0.06680 -2.59841 D62 -0.54830 0.00001 0.00685 0.06309 0.07012 -0.47818 D63 1.47891 0.00001 0.00685 0.06448 0.07131 1.55022 D64 -2.73319 -0.00006 -0.00553 -0.04857 -0.05369 -2.78688 D65 -0.65364 -0.00007 -0.00545 -0.04594 -0.05099 -0.70462 D66 1.35523 -0.00004 -0.00574 -0.04910 -0.05469 1.30054 D67 0.33364 0.00004 0.00974 0.08574 0.09505 0.42869 D68 2.47541 0.00011 0.00987 0.08339 0.09305 2.56847 D69 -1.66072 0.00007 0.00950 0.08478 0.09430 -1.56642 D70 0.15772 -0.00004 -0.01041 -0.09309 -0.10357 0.05415 D71 -1.97022 -0.00015 -0.01016 -0.09091 -0.10120 -2.07142 D72 2.20764 -0.00007 -0.01009 -0.09196 -0.10239 2.10525 D73 -0.40596 -0.00007 -0.02934 -0.13023 -0.15914 -0.56511 D74 2.76804 -0.00003 -0.02766 -0.13145 -0.15868 2.60936 D75 1.68547 -0.00004 -0.02990 -0.13435 -0.16465 1.52082 D76 -1.42371 0.00000 -0.02821 -0.13557 -0.16419 -1.58790 D77 -2.54739 -0.00007 -0.02947 -0.13244 -0.16194 -2.70933 D78 0.62661 -0.00003 -0.02779 -0.13367 -0.16147 0.46513 D79 -3.10244 0.00005 0.00191 -0.00207 -0.00014 -3.10258 D80 0.06100 0.00006 0.00282 -0.00254 0.00029 0.06129 D81 0.00694 0.00001 0.00027 -0.00070 -0.00043 0.00651 D82 -3.11280 0.00002 0.00118 -0.00117 0.00000 -3.11280 D83 3.09896 -0.00006 -0.00179 0.00284 0.00106 3.10002 D84 -0.03688 -0.00005 -0.00236 0.00158 -0.00076 -0.03764 D85 -0.01137 -0.00002 -0.00013 0.00182 0.00169 -0.00968 D86 3.13598 -0.00002 -0.00070 0.00057 -0.00013 3.13585 D87 0.00239 0.00000 -0.00010 -0.00009 -0.00019 0.00220 D88 -3.13411 0.00002 0.00018 -0.00082 -0.00064 -3.13475 D89 3.12198 -0.00001 -0.00101 0.00042 -0.00058 3.12140 D90 -0.01452 0.00000 -0.00073 -0.00031 -0.00103 -0.01555 D91 -0.00751 0.00000 -0.00022 -0.00020 -0.00042 -0.00793 D92 3.14040 0.00002 0.00016 -0.00121 -0.00105 3.13935 D93 3.12914 -0.00001 -0.00049 0.00051 0.00002 3.12916 D94 -0.00614 0.00001 -0.00011 -0.00050 -0.00061 -0.00675 D95 0.00318 -0.00002 0.00036 0.00129 0.00164 0.00482 D96 -3.13252 0.00000 0.00076 0.00121 0.00197 -3.13055 D97 3.13785 -0.00004 -0.00006 0.00238 0.00232 3.14017 D98 0.00215 -0.00002 0.00035 0.00230 0.00265 0.00480 D99 -3.13991 -0.00003 0.00122 -0.00827 -0.00705 3.13623 D100 0.00836 -0.00001 0.00162 -0.00933 -0.00771 0.00065 D101 0.00636 0.00003 -0.00018 -0.00213 -0.00231 0.00406 D102 -3.14096 0.00002 0.00038 -0.00088 -0.00049 -3.14145 D103 -3.14103 0.00001 -0.00058 -0.00204 -0.00262 3.13954 D104 -0.00516 -0.00000 -0.00002 -0.00079 -0.00080 -0.00597 D105 -1.07620 0.00002 -0.00137 0.00764 0.00627 -1.06993 D106 1.06016 0.00002 -0.00137 0.00739 0.00601 1.06617 D107 3.13376 0.00002 -0.00132 0.00752 0.00621 3.13996 D108 -1.08218 -0.00001 0.00050 -0.00163 -0.00114 -1.08331 D109 1.04065 -0.00000 0.00048 -0.00186 -0.00138 1.03928 D110 3.11299 -0.00000 0.00049 -0.00176 -0.00127 3.11173 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.657834 0.001800 NO RMS Displacement 0.136719 0.001200 NO Predicted change in Energy=-7.033747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026350 0.038843 0.060988 2 8 0 -0.127123 0.122237 1.484876 3 1 0 0.539892 0.758346 1.795540 4 6 0 1.310559 -0.644601 -0.365867 5 6 0 1.410780 -2.090077 0.137508 6 8 0 1.522715 -2.158686 1.545695 7 1 0 0.795017 -1.617592 1.903720 8 1 0 0.548317 -2.662439 -0.243223 9 1 0 2.314305 -2.541413 -0.282820 10 1 0 2.135222 -0.066538 0.078263 11 8 0 1.473598 -0.701218 -1.790937 12 6 0 1.423355 0.549931 -2.490956 13 6 0 0.058636 1.139114 -2.157308 14 6 0 -0.059237 1.368656 -0.659014 15 8 0 -1.254582 2.136552 -0.599866 16 6 0 -1.165554 3.028224 -1.707239 17 8 0 -0.282199 2.403362 -2.687022 18 6 0 -2.529129 3.316959 -2.274377 19 6 0 -3.552937 2.356366 -2.253501 20 6 0 -4.788476 2.625509 -2.822350 21 6 0 -5.030468 3.868413 -3.431803 22 6 0 -4.021549 4.837350 -3.453677 23 6 0 -2.783139 4.550224 -2.872092 24 1 0 -2.003599 5.308156 -2.892660 25 1 0 -4.185063 5.807441 -3.908008 26 8 0 -6.276018 4.031179 -3.962991 27 6 0 -6.584543 5.267702 -4.586835 28 1 0 -6.513176 6.105295 -3.880890 29 1 0 -5.927004 5.462469 -5.444045 30 1 0 -7.614674 5.177894 -4.935755 31 1 0 -5.589461 1.893331 -2.806804 32 1 0 -3.377916 1.402288 -1.767889 33 1 0 -0.662568 3.959354 -1.408858 34 1 0 0.791043 1.983459 -0.320741 35 1 0 -0.677525 0.381501 -2.466423 36 8 0 2.430926 1.434447 -2.115537 37 6 0 3.732118 1.044691 -2.545324 38 1 0 4.030758 0.086867 -2.104347 39 1 0 3.773976 0.962683 -3.640536 40 1 0 4.416296 1.829466 -2.217157 41 1 0 1.518581 0.266781 -3.546776 42 1 0 -0.876042 -0.579668 -0.245382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429884 0.000000 3 H 1.961374 0.972654 0.000000 4 C 1.560970 2.465810 2.689585 0.000000 5 C 2.569727 3.012454 3.408963 1.533894 0.000000 6 O 3.071333 2.815719 3.088274 2.447760 1.414294 7 H 2.610380 2.013151 2.392043 2.522602 1.929226 8 H 2.778437 3.346187 3.982261 2.160492 1.102903 9 H 3.500656 4.022481 4.284453 2.147626 1.093955 10 H 2.164209 2.670655 2.484865 1.100672 2.150124 11 O 2.495428 3.737825 3.983083 1.435483 2.377346 12 C 2.979140 4.288839 4.381552 2.440417 3.725402 13 C 2.477631 3.786033 4.000200 2.821030 4.185946 14 C 1.512576 2.480812 2.599282 2.452647 3.841644 15 O 2.519060 3.110431 3.295082 3.790714 5.050967 16 C 3.655245 4.439898 4.508920 4.628181 6.019767 17 O 3.634277 4.757343 4.845130 4.149063 5.570919 18 C 4.739607 5.487063 5.703474 5.837771 7.111688 19 C 4.812960 5.541028 5.974919 6.018518 7.079990 20 C 6.138592 6.822520 7.294019 7.343443 8.332363 21 C 7.204609 7.889889 8.247820 8.365159 9.472764 22 C 7.165205 7.860544 8.062215 8.247287 9.507684 23 C 6.046106 6.756083 6.870783 7.072887 8.410721 24 H 6.356037 7.041146 7.010659 7.266612 8.693316 25 H 8.143988 8.824490 8.963762 9.185721 10.490493 26 O 8.437387 9.097692 9.504144 9.610326 10.647569 27 C 9.589219 10.248891 10.574809 10.728678 11.848270 28 H 9.716951 10.264994 10.514632 10.914546 12.087213 29 H 9.723108 10.496030 10.787081 10.745535 11.917959 30 H 10.438388 11.083664 11.460353 11.595047 12.649910 31 H 6.527753 7.168851 7.748467 7.746583 8.575540 32 H 4.054228 4.773538 5.334971 5.304453 6.225653 33 H 4.235048 4.835686 4.686207 5.116392 6.579182 34 H 2.143684 2.750896 2.458175 2.679298 4.145813 35 H 2.632347 3.997865 4.448421 3.068827 4.153332 36 O 3.566957 4.607438 4.396550 2.939220 4.305715 37 C 4.683020 5.655720 5.395869 3.669835 4.734233 38 H 4.599034 5.492881 5.276945 3.310112 4.077902 39 H 5.384909 6.495750 6.328663 4.401732 5.401634 40 H 5.304091 6.104287 5.681157 4.381082 5.471781 41 H 3.931250 5.295919 5.453422 3.315430 4.374968 42 H 1.094711 2.011801 2.821438 2.190880 2.767218 6 7 8 9 10 6 O 0.000000 7 H 0.974941 0.000000 8 H 2.098438 2.400403 0.000000 9 H 2.028931 2.818269 1.770573 0.000000 10 H 2.627851 2.744852 3.059465 2.507480 0.000000 11 O 3.641392 3.866614 2.664199 2.523395 2.081940 12 C 4.862204 4.940258 4.017129 3.902059 2.736362 13 C 5.170226 4.963228 4.284311 4.706169 3.280790 14 C 4.450331 4.026789 4.097772 4.589538 2.723786 15 O 5.546700 4.956047 5.138867 5.892438 4.099297 16 C 6.686733 6.202135 6.120813 6.720063 4.864226 17 O 6.479652 6.197046 5.685443 6.080528 4.426187 18 C 7.809806 7.270229 7.024918 7.857841 6.224077 19 C 7.783433 7.209683 6.786009 7.892804 6.607779 20 C 9.044306 8.456657 7.943278 9.143073 7.974852 21 C 10.200275 9.617709 9.161983 10.244396 8.896714 22 C 10.231183 9.673019 9.350804 10.229542 8.627199 23 C 9.114092 8.582163 8.368516 9.109313 7.362701 24 H 9.374839 8.877133 8.778507 9.331200 7.405644 25 H 11.215203 10.663418 10.371808 11.184236 9.504735 26 O 11.378940 10.785474 10.257327 11.425247 10.191761 27 C 12.589154 11.999687 11.516589 12.597473 11.236172 28 H 12.740359 12.104312 11.830912 12.869968 11.338483 29 H 12.745069 12.218940 11.618626 12.594425 11.227880 30 H 13.391284 12.793747 12.252556 13.409778 12.153392 31 H 9.270714 8.676242 8.062215 9.407814 8.475578 32 H 6.904822 6.325644 5.853369 7.082344 5.996701 33 H 7.136894 6.648312 6.831771 7.238073 5.123179 34 H 4.601770 4.232707 4.652881 4.774540 2.483649 35 H 5.233612 5.026222 3.963696 4.718326 3.819387 36 O 5.209613 5.305240 4.882034 4.379488 2.674539 37 C 5.646194 5.958884 5.401766 4.470935 3.266208 38 H 4.965439 5.425846 4.811430 3.629329 2.894888 39 H 6.458181 6.802264 5.923523 5.067897 4.192168 40 H 6.199775 6.479004 6.247790 5.221552 3.750611 41 H 5.640582 5.812256 4.520532 4.378646 3.692188 42 H 3.384566 2.913480 2.523241 3.745419 3.071768 11 12 13 14 15 11 O 0.000000 12 C 1.434547 0.000000 13 C 2.350142 1.523454 0.000000 14 C 2.813398 2.494875 1.520352 0.000000 15 O 4.112730 3.642105 2.268270 1.421975 0.000000 16 C 4.569558 3.668596 2.295635 2.253194 1.424528 17 O 3.677527 2.526373 1.412476 2.287608 2.317960 18 C 5.692212 4.829645 3.384264 3.536333 2.412844 19 C 5.901596 5.299346 3.812403 3.965337 2.839940 20 C 7.165507 6.557795 5.113330 5.350271 4.203203 21 C 8.116455 7.317741 5.913746 6.216935 5.027576 22 C 7.977285 6.996840 5.657335 5.961703 4.805690 23 C 6.845900 5.817404 4.496918 4.737059 3.650384 24 H 7.029741 5.877591 4.708977 4.928426 3.984596 25 H 8.880600 7.816891 6.547305 6.876134 5.745167 26 O 9.336485 8.577081 7.193913 7.526863 6.333643 27 C 10.410509 9.527670 8.190218 8.556282 7.355848 28 H 10.699770 9.786853 8.415605 8.629575 7.359949 29 H 10.300735 9.321026 8.082198 8.607353 7.507284 30 H 11.271669 10.444187 9.105559 9.480794 8.276501 31 H 7.592791 7.147312 5.735128 5.955810 4.870411 32 H 5.287954 4.929659 3.468545 3.499196 2.532186 33 H 5.141023 4.140794 3.005672 2.763692 2.080278 34 H 3.136056 2.676688 2.149957 1.102446 2.070249 35 H 2.501178 2.107763 1.100665 2.150229 2.626258 36 O 2.362818 1.392303 2.390967 2.885602 4.046379 37 C 2.952661 2.361807 3.695124 4.247057 5.462980 38 H 2.694136 2.676275 4.109474 4.523276 5.865108 39 H 3.388410 2.649022 4.004353 4.873173 5.992499 40 H 3.904548 3.266477 4.412410 4.761360 5.904980 41 H 2.005496 1.097268 2.196139 3.470275 4.457662 42 H 2.815017 3.406732 2.735562 2.152725 2.765285 16 17 18 19 20 16 C 0.000000 17 O 1.459707 0.000000 18 C 1.504775 2.460412 0.000000 19 C 2.539565 3.299678 1.404050 0.000000 20 C 3.811983 4.513778 2.425495 1.386573 0.000000 21 C 4.314811 5.024652 2.810771 2.420285 1.405277 22 C 3.805219 4.527118 2.435089 2.795586 2.424663 23 C 2.507976 3.301207 1.393817 2.405879 2.779995 24 H 2.702893 3.382800 2.150191 3.394412 3.867437 25 H 4.656701 5.320799 3.407839 3.879032 3.415765 26 O 5.675489 6.340643 4.171416 3.625262 2.343022 27 C 6.532440 7.178668 5.059570 4.807386 3.649719 28 H 6.541421 7.345387 5.121361 5.046372 4.025420 29 H 6.523854 6.987355 5.118161 5.046151 4.027142 30 H 7.525659 8.155981 6.033970 5.626119 4.355290 31 H 4.697657 5.333059 3.416992 2.160550 1.085314 32 H 2.746251 3.380891 2.154747 1.084765 2.144256 33 H 1.099559 2.049267 2.155422 3.411338 4.560725 34 H 2.615757 2.632006 4.076574 4.769149 6.148277 35 H 2.796368 2.071924 3.475950 3.494771 4.697038 36 O 3.954934 2.937080 5.307657 6.056037 7.351052 37 C 5.350138 4.240378 6.666320 7.407947 8.670424 38 H 5.984224 4.930239 7.313995 7.917405 9.205385 39 H 5.692368 4.408775 6.865722 7.586163 8.760708 40 H 5.731848 4.756678 7.103156 7.986715 9.258929 41 H 4.267791 2.923519 5.225566 5.635532 6.772544 42 H 3.903553 3.900349 4.693955 4.451809 5.676360 21 22 23 24 25 21 C 0.000000 22 C 1.399012 0.000000 23 C 2.414255 1.397978 0.000000 24 H 3.394918 2.146746 1.087459 0.000000 25 H 2.168250 1.083618 2.149211 2.457438 0.000000 26 O 1.363836 2.447845 3.695899 4.585830 2.744125 27 C 2.388987 2.835170 4.231524 4.884354 2.551397 28 H 2.720982 2.828144 4.165225 4.684903 2.347246 29 H 2.719175 2.825438 4.163055 4.682572 2.347930 30 H 3.264159 3.901676 5.291163 5.972886 3.635220 31 H 2.145705 3.397653 3.865073 4.952455 4.301772 32 H 3.403132 3.880180 3.388587 4.290648 4.963564 33 H 4.814470 4.029258 2.643294 2.412323 4.697781 34 H 6.864528 6.412568 5.086497 5.047613 7.228620 35 H 5.660267 5.657894 4.687902 5.119773 6.619804 36 O 7.957961 7.416522 6.121022 5.939238 8.130642 37 C 9.248901 8.679212 7.405681 7.155154 9.339296 38 H 9.907979 9.446027 8.181698 8.018526 10.172407 39 H 9.273892 8.707364 7.513769 7.267932 9.321455 40 H 9.740329 9.042875 7.724204 7.332983 9.626351 41 H 7.474959 7.182744 6.108017 6.184584 7.959959 42 H 6.870077 7.037859 6.070618 6.553315 8.072150 26 27 28 29 30 26 O 0.000000 27 C 1.418928 0.000000 28 H 2.089244 1.097731 0.000000 29 H 2.089000 1.097771 1.788932 0.000000 30 H 2.013263 1.091321 1.784968 1.785377 0.000000 31 H 2.525574 3.942725 4.443822 4.450587 4.407072 32 H 4.486483 5.759369 6.034310 6.041278 6.499284 33 H 6.167623 6.846978 6.704150 6.801204 7.890224 34 H 8.209902 9.131543 9.111301 9.136953 10.107366 35 H 6.848576 7.953865 8.295623 7.889201 8.787891 36 O 9.271838 10.103457 10.243547 9.856922 11.085175 37 C 10.540004 11.332921 11.504760 11.009904 12.310452 38 H 11.191148 12.070146 12.269969 11.798632 13.021195 39 H 10.512946 11.257335 11.503466 10.844802 12.212574 40 H 11.055363 11.766703 11.853442 11.427833 12.780727 41 H 8.666009 9.578703 9.935240 9.275319 10.462535 42 H 8.015003 9.253482 9.470107 9.436405 10.027876 31 32 33 34 35 31 H 0.000000 32 H 2.492268 0.000000 33 H 5.522408 3.747080 0.000000 34 H 6.848319 4.451092 2.683495 0.000000 35 H 5.150592 2.970197 3.730911 3.054000 0.000000 36 O 8.063190 5.819325 4.055151 2.492374 3.300649 37 C 9.363781 7.161346 5.394449 3.805257 4.459933 38 H 9.813530 7.532064 6.124310 4.156208 4.731368 39 H 9.446437 7.406053 5.800288 4.578309 4.640278 40 H 10.023320 7.818828 5.566383 4.094211 5.301485 41 H 7.329221 5.331932 4.791993 3.726070 2.450144 42 H 5.907023 3.536319 4.690625 3.058508 2.428226 36 37 38 39 40 36 O 0.000000 37 C 1.424685 0.000000 38 H 2.091784 1.095935 0.000000 39 H 2.086137 1.099075 1.786860 0.000000 40 H 2.026835 1.091634 1.788300 1.786028 0.000000 41 H 2.060160 2.551038 2.902413 2.362176 3.550580 42 H 4.300021 5.400316 5.289301 5.960586 6.140086 41 42 41 H 0.000000 42 H 4.165321 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308922 -1.287025 -0.230686 2 8 0 -2.693713 -2.246532 -1.218536 3 1 0 -2.967901 -1.761819 -2.015988 4 6 0 -3.545402 -0.481128 0.277523 5 6 0 -4.583540 -1.379703 0.961382 6 8 0 -5.207066 -2.264093 0.050724 7 1 0 -4.487205 -2.711451 -0.431127 8 1 0 -4.101030 -1.911132 1.798737 9 1 0 -5.366557 -0.743988 1.385042 10 1 0 -4.018595 -0.012086 -0.598586 11 8 0 -3.193120 0.529206 1.234463 12 6 0 -2.228292 1.502811 0.811230 13 6 0 -0.988501 0.699800 0.438397 14 6 0 -1.307611 -0.255320 -0.700630 15 8 0 -0.002381 -0.696011 -1.053021 16 6 0 0.806681 0.473830 -0.974471 17 8 0 0.144157 1.388337 -0.049547 18 6 0 2.203473 0.131245 -0.531801 19 6 0 2.455753 -0.932262 0.349485 20 6 0 3.745021 -1.203356 0.781780 21 6 0 4.819210 -0.410916 0.342508 22 6 0 4.583145 0.647707 -0.541135 23 6 0 3.277420 0.904378 -0.969557 24 1 0 3.101356 1.728775 -1.656535 25 1 0 5.394637 1.267841 -0.903273 26 8 0 6.045103 -0.759259 0.828196 27 6 0 7.171636 -0.001168 0.416395 28 1 0 7.319582 -0.054933 -0.669991 29 1 0 7.081294 1.051147 0.715680 30 1 0 8.031823 -0.446397 0.919216 31 1 0 3.953151 -2.026447 1.457877 32 1 0 1.633034 -1.558835 0.676985 33 1 0 0.821547 0.994136 -1.943022 34 1 0 -1.742753 0.314948 -1.537789 35 1 0 -0.727986 0.118478 1.335983 36 8 0 -2.650423 2.263258 -0.275984 37 6 0 -3.699633 3.177114 0.030205 38 1 0 -4.602656 2.654368 0.365402 39 1 0 -3.386179 3.885376 0.809999 40 1 0 -3.912625 3.725747 -0.889197 41 1 0 -2.078418 2.130433 1.698713 42 1 0 -1.887589 -1.879468 0.587778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6340127 0.1182189 0.1072227 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1903.8544788496 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999967 0.008024 0.001041 0.000601 Ang= 0.93 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) = -1110.12500150 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174692 -0.000158492 -0.000400822 2 8 0.000458611 0.000436001 -0.000034277 3 1 -0.000356528 -0.000126858 0.000032022 4 6 -0.000588323 0.000081259 0.001017623 5 6 0.000349823 0.000379999 -0.000321337 6 8 -0.000288099 0.000351434 0.000225577 7 1 0.000148261 -0.000522325 -0.000038913 8 1 -0.000178936 -0.000040515 0.000207018 9 1 0.000148098 -0.000237684 0.000005790 10 1 0.000232233 -0.000044409 0.000104640 11 8 0.000354864 0.000138725 -0.001230028 12 6 -0.000996901 -0.001205903 0.000847553 13 6 0.000281560 -0.000393927 0.000076620 14 6 0.000327325 0.000326210 -0.000176394 15 8 0.000028974 -0.000078003 0.000673542 16 6 0.000726349 -0.000167472 -0.001189461 17 8 -0.000777267 0.000428680 0.000325907 18 6 -0.000717488 -0.000830620 0.000318537 19 6 0.000364328 0.000393876 -0.000197481 20 6 0.000061283 0.000802365 -0.000434775 21 6 -0.000066784 -0.000750515 0.000292261 22 6 0.000712543 -0.000192574 0.000250261 23 6 -0.000539255 0.000070196 -0.000210399 24 1 0.000172458 0.000219423 0.000090016 25 1 -0.000041474 0.000104019 -0.000156131 26 8 -0.000094251 0.000213702 0.000021115 27 6 -0.000030975 -0.000168063 -0.000009169 28 1 0.000030994 0.000126707 0.000182434 29 1 0.000100205 0.000006836 -0.000143006 30 1 -0.000102238 -0.000029602 -0.000054111 31 1 -0.000114289 -0.000119981 0.000031206 32 1 0.000102865 -0.000003141 0.000118394 33 1 -0.000049323 0.000112545 0.000234623 34 1 0.000021468 0.000187812 0.000145834 35 1 -0.000259801 0.000089657 -0.000291806 36 8 0.000834071 0.000573925 0.000068752 37 6 -0.000497617 0.000086743 0.000134657 38 1 0.000078622 -0.000167611 0.000079408 39 1 0.000030974 -0.000015411 -0.000191956 40 1 0.000132298 0.000110794 0.000047419 41 1 0.000016820 0.000194473 -0.000268619 42 1 -0.000190171 -0.000182277 -0.000182524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230028 RMS 0.000380796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842545 RMS 0.000178868 Search for a local minimum. Step number 17 out of a maximum of 243 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 14 15 16 17 DE= -2.71D-05 DEPred=-7.03D-05 R= 3.86D-01 Trust test= 3.86D-01 RLast= 4.96D-01 DXMaxT set to 1.59D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00310 0.00433 0.00505 0.00892 Eigenvalues --- 0.01104 0.01230 0.01395 0.01445 0.01478 Eigenvalues --- 0.01902 0.01981 0.02258 0.02668 0.02708 Eigenvalues --- 0.02813 0.02816 0.02826 0.02832 0.02844 Eigenvalues --- 0.02847 0.03009 0.03359 0.04335 0.04562 Eigenvalues --- 0.04721 0.04796 0.05199 0.05278 0.05754 Eigenvalues --- 0.06105 0.06270 0.06458 0.06573 0.06862 Eigenvalues --- 0.07136 0.07699 0.07787 0.08039 0.08932 Eigenvalues --- 0.09796 0.10058 0.10141 0.10613 0.10660 Eigenvalues --- 0.11255 0.11764 0.14403 0.14763 0.15662 Eigenvalues --- 0.15835 0.15970 0.15994 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16032 0.16071 Eigenvalues --- 0.16173 0.16509 0.17225 0.18555 0.19488 Eigenvalues --- 0.19727 0.20702 0.21481 0.22021 0.22880 Eigenvalues --- 0.23637 0.23992 0.24912 0.25049 0.25164 Eigenvalues --- 0.25246 0.27312 0.27460 0.28967 0.29505 Eigenvalues --- 0.31050 0.31156 0.31311 0.31474 0.31525 Eigenvalues --- 0.31702 0.31826 0.31927 0.31949 0.31963 Eigenvalues --- 0.31994 0.32025 0.32054 0.32059 0.32531 Eigenvalues --- 0.33234 0.33300 0.33489 0.33862 0.36194 Eigenvalues --- 0.36780 0.36989 0.38551 0.39977 0.42232 Eigenvalues --- 0.42790 0.43038 0.43154 0.44058 0.46535 Eigenvalues --- 0.48764 0.50268 0.50315 0.50685 0.55844 Eigenvalues --- 0.56015 0.56514 0.58816 0.59261 0.65301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.85979880D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84698 -0.60675 0.17584 0.58393 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02186676 RMS(Int)= 0.00011195 Iteration 2 RMS(Cart)= 0.00023953 RMS(Int)= 0.00007589 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70209 0.00001 -0.00038 -0.00007 -0.00045 2.70164 R2 2.94981 -0.00011 -0.00083 -0.00026 -0.00111 2.94870 R3 2.85835 0.00000 0.00038 0.00003 0.00043 2.85878 R4 2.06870 0.00030 0.00051 0.00018 0.00068 2.06939 R5 1.83805 -0.00032 -0.00043 -0.00017 -0.00060 1.83745 R6 2.89864 0.00010 -0.00035 -0.00008 -0.00043 2.89821 R7 2.07997 0.00019 -0.00000 0.00013 0.00013 2.08010 R8 2.71267 0.00084 0.00242 0.00075 0.00310 2.71577 R9 2.67263 0.00018 0.00058 0.00015 0.00072 2.67335 R10 2.08419 0.00009 0.00005 0.00006 0.00011 2.08429 R11 2.06728 0.00022 0.00017 0.00014 0.00031 2.06758 R12 1.84237 -0.00042 -0.00059 -0.00023 -0.00081 1.84156 R13 2.71090 -0.00036 -0.00181 -0.00044 -0.00226 2.70864 R14 2.87891 -0.00013 -0.00039 -0.00004 -0.00042 2.87849 R15 2.63107 0.00083 0.00167 0.00069 0.00236 2.63343 R16 2.07354 0.00021 0.00040 0.00015 0.00056 2.07409 R17 2.87305 -0.00002 -0.00066 0.00002 -0.00064 2.87241 R18 2.66919 0.00024 0.00051 0.00040 0.00089 2.67009 R19 2.07996 0.00019 0.00028 0.00006 0.00033 2.08029 R20 2.68714 -0.00000 -0.00020 0.00010 -0.00013 2.68702 R21 2.08332 0.00017 0.00011 0.00005 0.00016 2.08348 R22 2.69197 0.00038 0.00282 0.00034 0.00320 2.69517 R23 2.75845 -0.00070 -0.00376 -0.00067 -0.00437 2.75408 R24 2.84361 0.00008 0.00139 -0.00020 0.00119 2.84481 R25 2.07786 0.00014 -0.00015 0.00016 0.00001 2.07787 R26 2.65327 -0.00064 -0.00111 -0.00046 -0.00157 2.65170 R27 2.63393 0.00009 0.00069 0.00008 0.00077 2.63471 R28 2.62024 0.00017 0.00062 0.00008 0.00069 2.62094 R29 2.04991 0.00007 0.00008 0.00014 0.00022 2.05013 R30 2.65559 -0.00059 -0.00110 -0.00035 -0.00145 2.65414 R31 2.05095 0.00017 0.00026 0.00011 0.00037 2.05132 R32 2.64375 0.00013 0.00061 0.00013 0.00074 2.64449 R33 2.57728 0.00011 0.00020 0.00002 0.00022 2.57750 R34 2.64180 -0.00056 -0.00103 -0.00035 -0.00139 2.64041 R35 2.04774 0.00016 0.00024 0.00014 0.00038 2.04812 R36 2.05500 0.00027 0.00043 0.00016 0.00058 2.05558 R37 2.68139 -0.00005 -0.00008 -0.00005 -0.00013 2.68125 R38 2.07441 0.00022 0.00036 0.00015 0.00051 2.07492 R39 2.07449 0.00017 0.00022 0.00012 0.00034 2.07483 R40 2.06230 0.00012 0.00017 0.00008 0.00024 2.06254 R41 2.69226 -0.00026 -0.00057 -0.00019 -0.00076 2.69150 R42 2.07102 0.00020 0.00031 0.00015 0.00046 2.07147 R43 2.07695 0.00019 0.00037 0.00015 0.00052 2.07747 R44 2.06289 0.00018 0.00028 0.00014 0.00042 2.06331 A1 1.93714 -0.00001 0.00079 0.00002 0.00077 1.93791 A2 2.00557 -0.00028 -0.00021 -0.00024 -0.00045 2.00512 A3 1.83065 0.00012 0.00058 0.00004 0.00063 1.83128 A4 1.84771 0.00019 -0.00007 0.00018 0.00014 1.84784 A5 1.91863 -0.00003 -0.00112 -0.00010 -0.00120 1.91743 A6 1.92478 0.00002 -0.00006 0.00011 0.00004 1.92482 A7 1.88375 0.00028 0.00103 0.00024 0.00126 1.88502 A8 1.95931 0.00036 0.00060 0.00031 0.00092 1.96023 A9 1.87696 0.00000 0.00176 0.00037 0.00213 1.87910 A10 1.96710 -0.00020 -0.00171 -0.00016 -0.00186 1.96524 A11 1.88972 -0.00018 -0.00113 -0.00032 -0.00144 1.88828 A12 1.85584 -0.00005 0.00069 -0.00002 0.00068 1.85652 A13 1.91367 0.00007 -0.00028 -0.00022 -0.00051 1.91317 A14 1.95804 0.00038 -0.00086 0.00005 -0.00081 1.95723 A15 1.90146 0.00004 0.00103 0.00015 0.00118 1.90263 A16 1.89301 0.00001 0.00137 0.00034 0.00172 1.89473 A17 1.96106 -0.00033 -0.00128 -0.00054 -0.00182 1.95924 A18 1.87254 -0.00015 -0.00062 -0.00006 -0.00068 1.87186 A19 1.87457 0.00003 0.00047 0.00009 0.00056 1.87513 A20 1.85422 0.00022 -0.00028 0.00044 0.00016 1.85438 A21 2.03315 -0.00024 -0.00106 -0.00018 -0.00121 2.03194 A22 1.83569 0.00035 0.00179 0.00070 0.00250 1.83819 A23 1.97921 -0.00005 0.00002 0.00009 0.00013 1.97934 A24 1.81465 -0.00004 0.00133 0.00021 0.00151 1.81615 A25 1.92146 -0.00009 -0.00088 -0.00016 -0.00105 1.92041 A26 1.96956 -0.00014 -0.00085 -0.00025 -0.00110 1.96846 A27 1.93969 -0.00002 -0.00116 -0.00050 -0.00166 1.93803 A28 1.92162 -0.00011 0.00038 -0.00054 -0.00017 1.92145 A29 2.07166 0.00016 -0.00025 0.00055 0.00017 2.07183 A30 1.84568 -0.00001 0.00141 0.00037 0.00179 1.84747 A31 1.78825 -0.00013 -0.00206 0.00031 -0.00158 1.78667 A32 1.90587 0.00022 0.00114 0.00038 0.00151 1.90738 A33 1.92770 -0.00012 -0.00057 -0.00108 -0.00167 1.92603 A34 1.91206 -0.00009 -0.00128 -0.00047 -0.00177 1.91029 A35 2.06377 -0.00001 -0.00090 0.00042 -0.00058 2.06319 A36 1.90441 -0.00001 0.00029 0.00009 0.00037 1.90478 A37 1.75961 0.00001 0.00088 0.00063 0.00164 1.76125 A38 1.90370 0.00016 0.00073 0.00010 0.00086 1.90456 A39 1.91179 -0.00004 0.00039 -0.00075 -0.00036 1.91144 A40 1.82673 -0.00016 0.00212 -0.00028 0.00240 1.82914 A41 1.86675 0.00008 0.00081 0.00045 0.00166 1.86840 A42 1.93527 0.00024 0.00005 -0.00009 -0.00016 1.93510 A43 1.92592 -0.00019 -0.00065 -0.00087 -0.00160 1.92432 A44 1.95793 -0.00022 0.00075 -0.00088 -0.00033 1.95760 A45 1.84193 0.00016 0.00021 0.00104 0.00122 1.84314 A46 1.93297 -0.00006 -0.00112 0.00038 -0.00069 1.93228 A47 1.85194 0.00013 -0.00140 0.00026 -0.00045 1.85149 A48 2.12220 0.00054 0.00262 0.00027 0.00290 2.12509 A49 2.09041 -0.00056 -0.00254 -0.00052 -0.00306 2.08735 A50 2.07013 0.00002 -0.00021 0.00025 0.00005 2.07018 A51 2.10698 -0.00005 0.00001 -0.00016 -0.00016 2.10682 A52 2.08374 -0.00010 -0.00039 -0.00022 -0.00061 2.08313 A53 2.09226 0.00015 0.00035 0.00039 0.00073 2.09299 A54 2.09792 0.00008 0.00027 0.00004 0.00031 2.09823 A55 2.11859 -0.00007 -0.00037 -0.00009 -0.00046 2.11813 A56 2.06667 -0.00002 0.00010 0.00005 0.00015 2.06681 A57 2.08881 -0.00008 -0.00029 0.00003 -0.00026 2.08855 A58 2.01721 0.00017 0.00060 0.00016 0.00076 2.01797 A59 2.17715 -0.00009 -0.00032 -0.00019 -0.00050 2.17664 A60 2.08300 0.00002 0.00008 -0.00001 0.00007 2.08307 A61 2.11503 -0.00006 -0.00044 -0.00012 -0.00055 2.11448 A62 2.08514 0.00004 0.00035 0.00013 0.00048 2.08562 A63 2.11949 0.00001 0.00013 -0.00015 -0.00002 2.11947 A64 2.08767 -0.00002 -0.00025 0.00001 -0.00023 2.08744 A65 2.07602 0.00001 0.00012 0.00013 0.00025 2.07628 A66 2.06442 0.00004 0.00021 -0.00007 0.00014 2.06455 A67 1.94771 -0.00008 -0.00009 -0.00013 -0.00022 1.94750 A68 1.94732 -0.00001 -0.00001 -0.00002 -0.00002 1.94729 A69 1.84845 -0.00000 -0.00004 0.00002 -0.00003 1.84842 A70 1.90483 0.00005 0.00012 0.00005 0.00017 1.90500 A71 1.90686 0.00005 -0.00001 0.00011 0.00010 1.90696 A72 1.90745 -0.00000 0.00003 -0.00003 0.00000 1.90745 A73 1.98865 -0.00014 -0.00060 -0.00010 -0.00070 1.98795 A74 1.94614 0.00002 0.00029 0.00007 0.00036 1.94650 A75 1.93457 0.00003 0.00024 0.00008 0.00032 1.93489 A76 1.85986 0.00002 0.00010 0.00011 0.00021 1.86008 A77 1.90220 -0.00002 -0.00016 -0.00008 -0.00024 1.90196 A78 1.91405 -0.00003 -0.00027 -0.00010 -0.00037 1.91368 A79 1.90640 -0.00002 -0.00021 -0.00008 -0.00030 1.90610 D1 1.19752 0.00009 0.01155 0.00123 0.01277 1.21029 D2 -0.89806 0.00005 0.01118 0.00115 0.01233 -0.88573 D3 -3.01447 0.00011 0.01096 0.00114 0.01211 -3.00237 D4 1.08568 0.00011 -0.00459 -0.00017 -0.00475 1.08093 D5 -0.99114 0.00012 -0.00469 -0.00020 -0.00489 -0.99603 D6 -3.10235 0.00016 -0.00447 -0.00008 -0.00455 -3.10690 D7 -3.01037 -0.00012 -0.00439 -0.00034 -0.00474 -3.01511 D8 1.19599 -0.00011 -0.00450 -0.00037 -0.00488 1.19111 D9 -0.91522 -0.00007 -0.00428 -0.00025 -0.00454 -0.91976 D10 -0.93164 -0.00001 -0.00509 -0.00016 -0.00525 -0.93689 D11 -3.00847 0.00001 -0.00520 -0.00019 -0.00539 -3.01385 D12 1.16350 0.00004 -0.00498 -0.00008 -0.00504 1.15846 D13 3.13939 0.00015 0.00395 0.00108 0.00502 -3.13878 D14 -1.14296 0.00008 0.00357 0.00181 0.00545 -1.13751 D15 1.05638 0.00001 0.00364 0.00119 0.00481 1.06119 D16 0.99509 0.00020 0.00312 0.00108 0.00423 0.99931 D17 2.99592 0.00014 0.00274 0.00181 0.00466 3.00058 D18 -1.08793 0.00007 0.00282 0.00119 0.00402 -1.08391 D19 -1.07957 0.00012 0.00452 0.00105 0.00555 -1.07402 D20 0.92126 0.00006 0.00415 0.00177 0.00598 0.92724 D21 3.12060 -0.00002 0.00422 0.00115 0.00535 3.12594 D22 -1.18016 0.00002 -0.00561 -0.00040 -0.00601 -1.18617 D23 1.00248 -0.00011 -0.00711 -0.00095 -0.00806 0.99442 D24 3.03781 -0.00004 -0.00522 -0.00057 -0.00579 3.03202 D25 0.88916 0.00011 -0.00380 0.00004 -0.00376 0.88540 D26 3.07180 -0.00001 -0.00530 -0.00051 -0.00581 3.06599 D27 -1.17606 0.00006 -0.00341 -0.00013 -0.00354 -1.17960 D28 2.94437 0.00008 -0.00434 -0.00039 -0.00472 2.93965 D29 -1.15617 -0.00005 -0.00584 -0.00093 -0.00677 -1.16294 D30 0.87916 0.00002 -0.00394 -0.00056 -0.00451 0.87465 D31 0.99350 -0.00018 0.00166 -0.00094 0.00071 0.99421 D32 -3.13590 0.00011 0.00182 -0.00066 0.00116 -3.13474 D33 -1.09663 -0.00010 0.00073 -0.00116 -0.00043 -1.09706 D34 0.89388 0.00018 0.01367 0.00293 0.01660 0.91048 D35 -1.25558 0.00008 0.01393 0.00311 0.01703 -1.23855 D36 2.97116 0.00032 0.01447 0.00334 0.01781 2.98897 D37 -1.02120 -0.00001 0.00093 0.00057 0.00150 -1.01970 D38 1.07924 0.00008 0.00105 0.00088 0.00194 1.08118 D39 -3.09500 0.00001 0.00050 0.00045 0.00097 -3.09403 D40 1.06834 0.00017 -0.00140 0.00032 -0.00108 1.06726 D41 3.11966 0.00002 -0.00401 0.00069 -0.00320 3.11645 D42 -0.98839 -0.00003 -0.00376 -0.00006 -0.00379 -0.99219 D43 -1.06980 0.00007 -0.00202 -0.00012 -0.00217 -1.07197 D44 0.98152 -0.00008 -0.00463 0.00025 -0.00430 0.97722 D45 -3.12653 -0.00013 -0.00437 -0.00050 -0.00489 -3.13142 D46 3.03516 0.00026 0.00079 0.00085 0.00161 3.03677 D47 -1.19671 0.00011 -0.00182 0.00122 -0.00051 -1.19722 D48 0.97843 0.00007 -0.00157 0.00047 -0.00110 0.97733 D49 1.22470 -0.00016 -0.00217 -0.00071 -0.00290 1.22180 D50 -3.00740 0.00018 -0.00049 0.00011 -0.00037 -3.00777 D51 -0.81213 -0.00007 -0.00308 -0.00070 -0.00377 -0.81591 D52 -1.13911 0.00007 0.00089 -0.00062 0.00026 -1.13885 D53 2.95557 0.00012 0.00206 -0.00123 0.00087 2.95644 D54 0.94434 0.00009 0.00092 -0.00073 0.00017 0.94451 D55 2.92412 0.00001 0.00226 -0.00117 0.00114 2.92526 D56 0.73562 0.00006 0.00343 -0.00179 0.00174 0.73736 D57 -1.27561 0.00004 0.00229 -0.00128 0.00104 -1.27457 D58 0.88005 0.00012 0.00347 -0.00025 0.00320 0.88325 D59 -1.30845 0.00017 0.00464 -0.00087 0.00380 -1.30465 D60 2.96350 0.00015 0.00350 -0.00036 0.00310 2.96661 D61 -2.59841 0.00008 -0.01598 0.00230 -0.01375 -2.61215 D62 -0.47818 -0.00006 -0.01722 0.00218 -0.01509 -0.49327 D63 1.55022 0.00007 -0.01722 0.00231 -0.01489 1.53533 D64 -2.78688 0.00007 0.01333 0.00075 0.01395 -2.77293 D65 -0.70462 -0.00004 0.01191 0.00083 0.01262 -0.69200 D66 1.30054 0.00013 0.01332 0.00097 0.01424 1.31478 D67 0.42869 0.00002 -0.02279 0.00047 -0.02219 0.40650 D68 2.56847 -0.00005 -0.02131 -0.00038 -0.02163 2.54684 D69 -1.56642 -0.00011 -0.02315 -0.00057 -0.02373 -1.59014 D70 0.05415 0.00002 0.02506 -0.00175 0.02334 0.07749 D71 -2.07142 -0.00019 0.02398 -0.00139 0.02264 -2.04878 D72 2.10525 -0.00009 0.02479 -0.00202 0.02288 2.12813 D73 -0.56511 -0.00014 0.01028 0.00013 0.01026 -0.55485 D74 2.60936 -0.00006 0.01408 0.00021 0.01414 2.62350 D75 1.52082 -0.00002 0.01185 0.00004 0.01203 1.53285 D76 -1.58790 0.00005 0.01565 0.00012 0.01591 -1.57199 D77 -2.70933 -0.00001 0.01185 0.00103 0.01289 -2.69644 D78 0.46513 0.00007 0.01565 0.00111 0.01677 0.48191 D79 -3.10258 0.00007 0.00453 -0.00056 0.00396 -3.09862 D80 0.06129 0.00010 0.00618 -0.00054 0.00563 0.06692 D81 0.00651 -0.00001 0.00071 -0.00065 0.00006 0.00657 D82 -3.11280 0.00002 0.00236 -0.00064 0.00173 -3.11107 D83 3.10002 -0.00009 -0.00474 0.00016 -0.00459 3.09543 D84 -0.03764 -0.00008 -0.00497 0.00020 -0.00477 -0.04241 D85 -0.00968 -0.00003 -0.00113 0.00024 -0.00089 -0.01057 D86 3.13585 -0.00002 -0.00136 0.00028 -0.00107 3.13477 D87 0.00220 0.00002 -0.00005 0.00039 0.00033 0.00253 D88 -3.13475 0.00004 0.00066 0.00033 0.00100 -3.13375 D89 3.12140 -0.00001 -0.00172 0.00036 -0.00136 3.12004 D90 -0.01555 0.00001 -0.00100 0.00031 -0.00069 -0.01624 D91 -0.00793 0.00002 -0.00022 0.00030 0.00008 -0.00784 D92 3.13935 0.00003 0.00099 -0.00002 0.00097 3.14032 D93 3.12916 -0.00000 -0.00092 0.00035 -0.00056 3.12859 D94 -0.00675 0.00001 0.00029 0.00003 0.00032 -0.00643 D95 0.00482 -0.00006 -0.00018 -0.00071 -0.00089 0.00394 D96 -3.13055 -0.00003 0.00050 -0.00087 -0.00038 -3.13092 D97 3.14017 -0.00007 -0.00150 -0.00035 -0.00185 3.13832 D98 0.00480 -0.00004 -0.00082 -0.00052 -0.00134 0.00346 D99 3.13623 0.00001 0.00693 0.00001 0.00694 -3.14002 D100 0.00065 0.00003 0.00821 -0.00033 0.00787 0.00852 D101 0.00406 0.00006 0.00086 0.00044 0.00130 0.00536 D102 -3.14145 0.00005 0.00109 0.00039 0.00148 -3.13996 D103 3.13954 0.00004 0.00020 0.00060 0.00080 3.14033 D104 -0.00597 0.00003 0.00043 0.00056 0.00098 -0.00499 D105 -1.06993 0.00000 -0.00718 0.00062 -0.00657 -1.07650 D106 1.06617 -0.00000 -0.00710 0.00058 -0.00652 1.05965 D107 3.13996 -0.00001 -0.00709 0.00054 -0.00655 3.13341 D108 -1.08331 -0.00001 0.00195 -0.00018 0.00177 -1.08154 D109 1.03928 0.00000 0.00212 -0.00018 0.00193 1.04121 D110 3.11173 0.00000 0.00205 -0.00017 0.00188 3.11361 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.085432 0.001800 NO RMS Displacement 0.021951 0.001200 NO Predicted change in Energy=-1.771805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029195 0.044085 0.057524 2 8 0 -0.130757 0.114092 1.481838 3 1 0 0.532737 0.749915 1.799546 4 6 0 1.301670 -0.645700 -0.375825 5 6 0 1.393934 -2.094877 0.117632 6 8 0 1.516150 -2.172171 1.524899 7 1 0 0.786772 -1.639980 1.891576 8 1 0 0.523206 -2.658368 -0.257644 9 1 0 2.290333 -2.552486 -0.311504 10 1 0 2.132713 -0.077544 0.069364 11 8 0 1.459785 -0.693082 -1.803438 12 6 0 1.416689 0.563326 -2.491965 13 6 0 0.059500 1.163867 -2.148998 14 6 0 -0.051005 1.381726 -0.648741 15 8 0 -1.238381 2.160673 -0.576592 16 6 0 -1.156994 3.052660 -1.686479 17 8 0 -0.268938 2.437641 -2.664798 18 6 0 -2.523641 3.328353 -2.254384 19 6 0 -3.544305 2.365908 -2.223237 20 6 0 -4.779734 2.624730 -2.797979 21 6 0 -5.023829 3.858245 -3.423679 22 6 0 -4.016933 4.829545 -3.456349 23 6 0 -2.779855 4.553645 -2.868292 24 1 0 -2.002233 5.313760 -2.896004 25 1 0 -4.182444 5.793143 -3.924052 26 8 0 -6.269103 4.012117 -3.958451 27 6 0 -6.576178 5.236581 -4.606177 28 1 0 -6.510595 6.086890 -3.914599 29 1 0 -5.913744 5.417260 -5.462934 30 1 0 -7.604135 5.138437 -4.959638 31 1 0 -5.579033 1.890656 -2.773660 32 1 0 -3.367554 1.419255 -1.723660 33 1 0 -0.664179 3.988896 -1.387084 34 1 0 0.806466 1.984779 -0.307211 35 1 0 -0.687252 0.418972 -2.464190 36 8 0 2.434503 1.436940 -2.114021 37 6 0 3.729868 1.037295 -2.550937 38 1 0 4.020395 0.072807 -2.118546 39 1 0 3.767812 0.963524 -3.647155 40 1 0 4.423486 1.812352 -2.218779 41 1 0 1.505103 0.289995 -3.551264 42 1 0 -0.883340 -0.565006 -0.256530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429645 0.000000 3 H 1.961786 0.972334 0.000000 4 C 1.560384 2.465774 2.696523 0.000000 5 C 2.569838 3.010861 3.415162 1.533664 0.000000 6 O 3.074584 2.818005 3.095338 2.447216 1.414677 7 H 2.620233 2.021513 2.405120 2.528798 1.929366 8 H 2.776280 3.337664 3.981019 2.161205 1.102961 9 H 3.501224 4.023480 4.295524 2.148819 1.094118 10 H 2.165360 2.674903 2.497627 1.100739 2.148896 11 O 2.494726 3.738234 3.990382 1.437124 2.379050 12 C 2.976590 4.288066 4.385573 2.439882 3.725126 13 C 2.475988 3.784335 3.998288 2.821641 4.187808 14 C 1.512802 2.480448 2.595005 2.452483 3.842128 15 O 2.518765 3.106840 3.282245 3.790501 5.051805 16 C 3.655818 4.441461 4.506684 4.630412 6.021561 17 O 3.632854 4.755267 4.839573 4.148879 5.572323 18 C 4.727959 5.478752 5.694220 5.827100 7.098259 19 C 4.790483 5.518203 5.951176 5.997182 7.054394 20 C 6.114020 6.799494 7.271487 7.317515 8.299979 21 C 7.184216 7.875591 8.235243 8.341875 9.442893 22 C 7.151921 7.856433 8.060230 8.231371 9.486751 23 C 6.038432 6.756551 6.872433 7.064306 8.398756 24 H 6.354973 7.050140 7.021606 7.265139 8.689296 25 H 8.133516 8.825612 8.968091 9.171920 10.471488 26 O 8.414855 9.081334 9.490075 9.583688 10.612821 27 C 9.569489 10.239496 10.568829 10.703159 11.814709 28 H 9.710911 10.271231 10.523464 10.903311 12.069871 29 H 9.694038 10.478377 10.774267 10.709825 11.873377 30 H 10.416528 11.071948 11.452266 11.566371 12.612088 31 H 6.498163 7.137867 7.718111 7.715361 8.536177 32 H 4.025959 4.738726 5.298421 5.280374 6.197681 33 H 4.248721 4.850706 4.698746 5.134850 6.596385 34 H 2.144214 2.752917 2.457283 2.677565 4.143573 35 H 2.632988 3.996721 4.447173 3.074185 4.161320 36 O 3.567277 4.610932 4.405080 2.939733 4.305438 37 C 4.681997 5.658622 5.406564 3.668750 4.731633 38 H 4.597313 5.495137 5.289015 3.308292 4.074021 39 H 5.383983 6.498226 6.338603 4.401483 5.400253 40 H 5.304215 6.108992 5.693297 4.379981 5.468404 41 H 3.929109 5.295196 5.457856 3.316674 4.377302 42 H 1.095073 2.012332 2.821656 2.189752 2.768842 6 7 8 9 10 6 O 0.000000 7 H 0.974511 0.000000 8 H 2.097566 2.392849 0.000000 9 H 2.028885 2.819029 1.771115 0.000000 10 H 2.624156 2.751949 3.059101 2.509032 0.000000 11 O 3.642624 3.873331 2.670021 2.524492 2.083053 12 C 4.860867 4.946391 4.021171 3.902044 2.735656 13 C 5.171894 4.971591 4.289723 4.707894 3.280311 14 C 4.450940 4.035565 4.099395 4.590601 2.722824 15 O 5.547723 4.963674 5.140824 5.893721 4.097700 16 C 6.690105 6.213017 6.122131 6.722520 4.868608 17 O 6.480005 6.205003 5.691326 6.081877 4.423769 18 C 7.801196 7.268573 7.007930 7.844322 6.219452 19 C 7.762144 7.192847 6.756593 7.866913 6.592042 20 C 9.018630 8.435974 7.904783 9.108894 7.956498 21 C 10.179669 9.604452 9.124671 10.211761 8.883011 22 C 10.220169 9.671123 9.322736 10.206175 8.621387 23 C 9.110015 8.587092 8.350977 9.096211 7.362816 24 H 9.378836 8.891230 8.768900 9.326499 7.413322 25 H 11.207642 10.666112 10.344744 11.162296 9.502291 26 O 11.354413 10.768212 10.214049 11.386754 10.175418 27 C 12.568431 11.988366 11.473501 12.559012 11.222540 28 H 12.736909 12.110646 11.803695 12.848246 11.339268 29 H 12.713480 12.197965 11.564823 12.544359 11.204671 30 H 13.366892 12.778630 12.204613 13.366223 12.136867 31 H 9.237196 8.645998 8.016313 9.366463 8.451487 32 H 6.877648 6.299783 5.823592 7.055536 5.975641 33 H 7.154874 6.673763 6.846286 7.257801 5.145851 34 H 4.597881 4.239567 4.652043 4.773746 2.480709 35 H 5.242312 5.038326 3.975435 4.725424 3.823301 36 O 5.206803 5.312934 4.885770 4.380111 2.674306 37 C 5.640360 5.963685 5.403684 4.469211 3.264927 38 H 4.958413 5.428724 4.811716 3.626386 2.893596 39 H 6.453890 6.807523 5.927424 5.066738 4.191644 40 H 6.192265 6.483772 6.248646 5.219181 3.748993 41 H 5.641792 5.819391 4.528234 4.380905 3.692957 42 H 3.393232 2.925612 2.522011 3.745037 3.072524 11 12 13 14 15 11 O 0.000000 12 C 1.433349 0.000000 13 C 2.351269 1.523233 0.000000 14 C 2.814363 2.494269 1.520014 0.000000 15 O 4.114507 3.642741 2.269488 1.421909 0.000000 16 C 4.570755 3.670073 2.293757 2.256576 1.426224 17 O 3.678566 2.526711 1.412948 2.286249 2.318865 18 C 5.678290 4.819546 3.371754 3.532899 2.414613 19 C 5.880014 5.285166 3.799713 3.956109 2.840924 20 C 7.136426 6.537483 5.096418 5.340895 4.206078 21 C 8.085605 7.294166 5.892769 6.209864 5.031628 22 C 7.951475 6.975306 5.635926 5.958078 4.810013 23 C 6.829100 5.803038 4.479946 4.736465 3.654360 24 H 7.018648 5.866762 4.693653 4.931366 3.988120 25 H 8.854539 7.794366 6.524960 6.874376 5.750464 26 O 9.301542 8.550797 7.172020 7.519168 6.338216 27 C 10.372702 9.497112 8.164371 8.549801 7.361444 28 H 10.674829 9.766037 8.397598 8.633117 7.372497 29 H 10.251688 9.280225 8.046935 8.592653 7.506045 30 H 11.230443 10.411355 9.078998 9.473462 8.282572 31 H 7.560555 7.126099 5.719395 5.944189 4.872502 32 H 5.269870 4.920558 3.462778 3.486597 2.529594 33 H 5.158051 4.157559 3.014136 2.778213 2.080626 34 H 3.136313 2.676948 2.150356 1.102529 2.070000 35 H 2.506597 2.109071 1.100842 2.151177 2.626840 36 O 2.362950 1.393553 2.390907 2.885801 4.046919 37 C 2.950633 2.361974 3.694480 4.246408 5.462922 38 H 2.691208 2.675693 4.108531 4.522156 5.864429 39 H 3.386831 2.649981 4.004521 4.873268 5.993620 40 H 3.902977 3.267342 4.412457 4.761462 5.905492 41 H 2.005839 1.097562 2.195398 3.469580 4.458117 42 H 2.810616 3.400064 2.731187 2.153225 2.767276 16 17 18 19 20 16 C 0.000000 17 O 1.457395 0.000000 18 C 1.505406 2.458759 0.000000 19 C 2.541454 3.305775 1.403219 0.000000 20 C 3.813503 4.516638 2.424981 1.386940 0.000000 21 C 4.315002 5.020259 2.810512 2.420149 1.404508 22 C 3.803815 4.516106 2.434793 2.795254 2.424155 23 C 2.506654 3.289922 1.394227 2.405550 2.779419 24 H 2.699991 3.365981 2.150671 3.394176 3.867170 25 H 4.655139 5.306660 3.408021 3.878908 3.415207 26 O 5.675920 6.336757 4.171314 3.625672 2.343023 27 C 6.531593 7.168284 5.059182 4.807434 3.649460 28 H 6.544625 7.337391 5.124611 5.050276 4.028557 29 H 6.517638 6.969327 5.113816 5.041887 4.023206 30 H 7.525268 8.146515 6.033757 5.626458 4.355311 31 H 4.699643 5.339302 3.416437 2.160775 1.085512 32 H 2.748813 3.394742 2.153720 1.084883 2.145130 33 H 1.099564 2.048209 2.155488 3.410039 4.559536 34 H 2.626390 2.630550 4.084885 4.769237 6.149723 35 H 2.786002 2.071293 3.446860 3.465742 4.661029 36 O 3.961338 2.934852 5.308516 6.051533 7.343287 37 C 5.356343 4.238442 6.666579 7.401770 8.659926 38 H 5.989287 4.928409 7.310366 7.905312 9.187829 39 H 5.697583 4.408333 6.864008 7.580321 8.748785 40 H 5.741382 4.754867 7.110703 7.986998 9.257142 41 H 4.265736 2.923256 5.210019 5.618682 6.746673 42 H 3.899634 3.897837 4.673355 4.420286 5.640502 21 22 23 24 25 21 C 0.000000 22 C 1.399404 0.000000 23 C 2.414012 1.397245 0.000000 24 H 3.395145 2.146501 1.087768 0.000000 25 H 2.168440 1.083818 2.149009 2.457643 0.000000 26 O 1.363952 2.447972 3.695477 4.585766 2.743608 27 C 2.389121 2.835052 4.230688 4.883813 2.550494 28 H 2.723662 2.830064 4.167016 4.686213 2.346629 29 H 2.716806 2.823063 4.159237 4.679717 2.346667 30 H 3.264359 3.901706 5.290500 5.972489 3.634426 31 H 2.145270 3.397542 3.864695 4.952384 4.301543 32 H 3.403232 3.879946 3.388210 4.290182 4.963533 33 H 4.813662 4.028586 2.643673 2.412985 4.697840 34 H 6.871287 6.424557 5.100971 5.066829 7.243921 35 H 5.617394 5.614650 4.651645 5.086707 6.574897 36 O 7.950135 7.411655 6.121463 5.943556 8.126297 37 C 9.238326 8.672592 7.405534 7.159903 9.333178 38 H 9.890951 9.434771 8.178229 8.021476 10.162119 39 H 9.258634 8.693950 7.507832 7.265136 9.306366 40 H 9.741110 9.048519 7.734641 7.349038 9.634141 41 H 7.441481 7.149083 6.083258 6.161898 7.922865 42 H 6.836639 7.011378 6.051335 6.540538 8.047413 26 27 28 29 30 26 O 0.000000 27 C 1.418858 0.000000 28 H 2.089240 1.098001 0.000000 29 H 2.089061 1.097951 1.789406 0.000000 30 H 2.013277 1.091449 1.785357 1.785629 0.000000 31 H 2.525970 3.943049 4.447239 4.447602 4.407678 32 H 4.487339 5.759874 6.038687 6.037325 6.500191 33 H 6.166656 6.846241 6.706005 6.797846 7.889714 34 H 8.216163 9.141048 9.131262 9.139181 10.115772 35 H 6.804451 7.904234 8.254714 7.828892 8.737498 36 O 9.262085 10.091605 10.241040 9.836228 11.071263 37 C 10.526637 11.316917 11.498916 10.984674 12.291494 38 H 11.170371 12.047416 12.259558 11.765850 12.994695 39 H 10.494307 11.232848 11.487648 10.810427 12.184978 40 H 11.054270 11.765102 11.861771 11.418328 12.776494 41 H 8.628921 9.533555 9.898859 9.218601 10.414851 42 H 7.978766 9.218798 9.449613 9.391438 9.990874 31 32 33 34 35 31 H 0.000000 32 H 2.493062 0.000000 33 H 5.520960 3.744940 0.000000 34 H 6.845935 4.443938 2.710241 0.000000 35 H 5.117728 2.955160 3.728947 3.055406 0.000000 36 O 8.053431 5.815201 4.079552 2.493030 3.302156 37 C 9.350587 7.155675 5.419793 3.805038 4.461031 38 H 9.791975 7.520017 6.149473 4.155227 4.732995 39 H 9.433243 7.404118 5.822657 4.579056 4.641502 40 H 10.018204 7.816647 5.595837 4.094711 5.302959 41 H 7.304229 5.325237 4.803262 3.726160 2.450467 42 H 5.866493 3.501582 4.697255 3.059316 2.424959 36 37 38 39 40 36 O 0.000000 37 C 1.424283 0.000000 38 H 2.091873 1.096177 0.000000 39 H 2.086224 1.099352 1.787126 0.000000 40 H 2.026810 1.091856 1.788448 1.786246 0.000000 41 H 2.060324 2.551213 2.902851 2.362771 3.551062 42 H 4.297226 5.395680 5.283988 5.955330 6.137154 41 42 41 H 0.000000 42 H 4.158240 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301505 -1.284358 -0.233538 2 8 0 -2.692529 -2.246657 -1.215866 3 1 0 -2.966664 -1.765730 -2.015236 4 6 0 -3.534902 -0.483201 0.287689 5 6 0 -4.565318 -1.384927 0.978528 6 8 0 -5.200530 -2.262728 0.068978 7 1 0 -4.487017 -2.718497 -0.413561 8 1 0 -4.073669 -1.924324 1.805484 9 1 0 -5.343490 -0.752583 1.416346 10 1 0 -4.018643 -0.011905 -0.581508 11 8 0 -3.173540 0.526072 1.244825 12 6 0 -2.215623 1.500910 0.812882 13 6 0 -0.978368 0.703368 0.421265 14 6 0 -1.309513 -0.249135 -0.716067 15 8 0 -0.008758 -0.686687 -1.088098 16 6 0 0.806775 0.480169 -1.001680 17 8 0 0.144943 1.396987 -0.082210 18 6 0 2.199127 0.129158 -0.549580 19 6 0 2.444503 -0.943383 0.321322 20 6 0 3.730180 -1.216393 0.764156 21 6 0 4.806501 -0.416635 0.346348 22 6 0 4.576949 0.652297 -0.527163 23 6 0 3.276035 0.910127 -0.966981 24 1 0 3.105041 1.741664 -1.647090 25 1 0 5.391078 1.278808 -0.872616 26 8 0 6.028641 -0.767908 0.839649 27 6 0 7.155872 0.003414 0.455501 28 1 0 7.320501 -0.034528 -0.629425 29 1 0 7.053581 1.051024 0.767824 30 1 0 8.011532 -0.442896 0.965320 31 1 0 3.932996 -2.047651 1.432147 32 1 0 1.619656 -1.576342 0.631096 33 1 0 0.831852 0.999678 -1.970454 34 1 0 -1.757644 0.321498 -1.546205 35 1 0 -0.700757 0.121549 1.313605 36 8 0 -2.652351 2.265464 -0.267263 37 6 0 -3.700327 3.174446 0.055352 38 1 0 -4.597630 2.647727 0.400343 39 1 0 -3.379503 3.881530 0.833606 40 1 0 -3.927155 3.725650 -0.859455 41 1 0 -2.054434 2.127388 1.699553 42 1 0 -1.868945 -1.873539 0.581902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6304479 0.1186620 0.1076235 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1904.5645207176 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001186 -0.000143 0.000042 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12502636 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070137 -0.000062511 -0.000146192 2 8 0.000141231 0.000128632 0.000009221 3 1 -0.000109333 -0.000046307 0.000014773 4 6 -0.000183528 0.000062366 0.000421299 5 6 0.000084130 0.000095617 -0.000045523 6 8 -0.000077199 0.000089258 0.000031427 7 1 0.000056154 -0.000140869 -0.000015977 8 1 -0.000048778 -0.000004307 0.000049812 9 1 0.000037648 -0.000051588 0.000001097 10 1 0.000043100 -0.000007155 0.000018351 11 8 0.000125641 0.000088845 -0.000475098 12 6 -0.000394753 -0.000488176 0.000232463 13 6 0.000050822 -0.000143920 0.000122334 14 6 0.000216639 0.000254469 -0.000096246 15 8 -0.000108056 -0.000182474 0.000085858 16 6 0.000277516 -0.000090124 -0.000281002 17 8 -0.000219039 0.000116681 0.000073067 18 6 -0.000233159 -0.000225651 0.000136535 19 6 0.000177897 0.000129969 0.000004705 20 6 -0.000047305 0.000277718 -0.000187313 21 6 -0.000031428 -0.000261746 0.000137826 22 6 0.000232926 -0.000031900 0.000063616 23 6 -0.000168376 0.000063686 -0.000083871 24 1 0.000042245 0.000056110 0.000029028 25 1 -0.000001540 0.000010627 -0.000052511 26 8 -0.000033386 0.000056963 -0.000061897 27 6 -0.000021610 -0.000043845 0.000037911 28 1 0.000014277 0.000036692 0.000039304 29 1 0.000018828 0.000000638 -0.000049941 30 1 -0.000029447 -0.000004323 -0.000006323 31 1 -0.000023059 -0.000037278 0.000016440 32 1 0.000016783 0.000015185 0.000013016 33 1 0.000002016 0.000030063 0.000063005 34 1 0.000027485 0.000042820 0.000043512 35 1 -0.000061005 0.000008022 -0.000085976 36 8 0.000312315 0.000204232 0.000055735 37 6 -0.000189067 0.000026785 0.000040063 38 1 0.000030412 -0.000047683 0.000021860 39 1 0.000014831 -0.000009878 -0.000053181 40 1 0.000036491 0.000029338 0.000010028 41 1 0.000017334 0.000087363 -0.000076121 42 1 -0.000066789 -0.000032344 -0.000055113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488176 RMS 0.000133361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325645 RMS 0.000061447 Search for a local minimum. Step number 18 out of a maximum of 243 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 14 15 16 17 18 DE= -2.49D-05 DEPred=-1.77D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 2.6730D+00 2.7157D-01 Trust test= 1.40D+00 RLast= 9.05D-02 DXMaxT set to 1.59D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00326 0.00462 0.00512 0.00811 Eigenvalues --- 0.01104 0.01231 0.01392 0.01446 0.01478 Eigenvalues --- 0.01865 0.01982 0.02114 0.02668 0.02702 Eigenvalues --- 0.02795 0.02813 0.02826 0.02827 0.02843 Eigenvalues --- 0.02847 0.03002 0.03364 0.04325 0.04584 Eigenvalues --- 0.04712 0.04787 0.05106 0.05283 0.05690 Eigenvalues --- 0.06077 0.06227 0.06433 0.06477 0.06866 Eigenvalues --- 0.07066 0.07710 0.07778 0.07954 0.08919 Eigenvalues --- 0.09775 0.10059 0.10135 0.10610 0.10660 Eigenvalues --- 0.11259 0.11708 0.14108 0.14746 0.15599 Eigenvalues --- 0.15846 0.15945 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16033 0.16067 Eigenvalues --- 0.16144 0.16356 0.17147 0.18535 0.19347 Eigenvalues --- 0.19639 0.20620 0.21471 0.22020 0.22854 Eigenvalues --- 0.23667 0.23992 0.24927 0.25023 0.25163 Eigenvalues --- 0.25207 0.27120 0.27368 0.28129 0.29265 Eigenvalues --- 0.30803 0.31062 0.31308 0.31474 0.31521 Eigenvalues --- 0.31673 0.31812 0.31925 0.31947 0.31961 Eigenvalues --- 0.31989 0.32024 0.32053 0.32057 0.32522 Eigenvalues --- 0.32559 0.33258 0.33356 0.33500 0.33864 Eigenvalues --- 0.36417 0.36792 0.38283 0.39754 0.41713 Eigenvalues --- 0.42639 0.43038 0.43143 0.43701 0.44431 Eigenvalues --- 0.46722 0.49959 0.50297 0.50462 0.55386 Eigenvalues --- 0.55862 0.56193 0.56792 0.59160 0.59344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.23980750D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65922 0.07413 -1.50056 -0.31336 1.08057 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03499278 RMS(Int)= 0.00022689 Iteration 2 RMS(Cart)= 0.00052187 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70164 0.00003 0.00038 -0.00029 0.00009 2.70173 R2 2.94870 -0.00007 -0.00075 -0.00004 -0.00079 2.94791 R3 2.85878 -0.00001 0.00011 -0.00018 -0.00007 2.85871 R4 2.06939 0.00009 0.00012 0.00012 0.00024 2.06963 R5 1.83745 -0.00010 -0.00026 -0.00004 -0.00029 1.83715 R6 2.89821 0.00002 -0.00014 -0.00005 -0.00019 2.89802 R7 2.08010 0.00004 -0.00006 0.00012 0.00006 2.08015 R8 2.71577 0.00033 0.00172 0.00012 0.00185 2.71762 R9 2.67335 0.00001 -0.00047 0.00036 -0.00012 2.67324 R10 2.08429 0.00002 0.00010 -0.00002 0.00009 2.08438 R11 2.06758 0.00005 0.00018 -0.00005 0.00013 2.06771 R12 1.84156 -0.00013 -0.00024 -0.00015 -0.00039 1.84117 R13 2.70864 -0.00019 -0.00065 -0.00036 -0.00101 2.70762 R14 2.87849 -0.00008 -0.00080 0.00050 -0.00030 2.87820 R15 2.63343 0.00030 0.00159 -0.00001 0.00158 2.63501 R16 2.07409 0.00005 0.00007 0.00009 0.00015 2.07424 R17 2.87241 -0.00007 -0.00003 -0.00015 -0.00019 2.87222 R18 2.67009 0.00006 0.00105 -0.00017 0.00090 2.67098 R19 2.08029 0.00006 0.00007 0.00002 0.00009 2.08038 R20 2.68702 0.00000 0.00039 -0.00034 0.00005 2.68707 R21 2.08348 0.00006 0.00016 0.00009 0.00025 2.08373 R22 2.69517 0.00009 0.00001 -0.00009 -0.00008 2.69509 R23 2.75408 -0.00020 0.00047 -0.00055 -0.00007 2.75401 R24 2.84481 0.00007 -0.00147 0.00011 -0.00136 2.84345 R25 2.07787 0.00004 0.00045 0.00007 0.00051 2.07839 R26 2.65170 -0.00022 0.00011 -0.00031 -0.00020 2.65150 R27 2.63471 0.00007 -0.00046 0.00017 -0.00028 2.63442 R28 2.62094 0.00012 -0.00030 0.00006 -0.00024 2.62070 R29 2.05013 -0.00000 0.00013 0.00010 0.00022 2.05035 R30 2.65414 -0.00021 0.00010 -0.00018 -0.00009 2.65405 R31 2.05132 0.00004 0.00008 0.00005 0.00013 2.05145 R32 2.64449 0.00007 -0.00034 0.00022 -0.00012 2.64437 R33 2.57750 0.00007 -0.00009 0.00010 0.00001 2.57750 R34 2.64041 -0.00016 0.00016 -0.00020 -0.00003 2.64038 R35 2.04812 0.00003 0.00010 -0.00000 0.00010 2.04822 R36 2.05558 0.00007 0.00018 0.00000 0.00019 2.05577 R37 2.68125 -0.00002 -0.00002 -0.00000 -0.00002 2.68123 R38 2.07492 0.00005 0.00012 0.00004 0.00016 2.07508 R39 2.07483 0.00005 0.00010 0.00005 0.00015 2.07498 R40 2.06254 0.00003 0.00007 0.00000 0.00008 2.06262 R41 2.69150 -0.00010 -0.00036 -0.00011 -0.00047 2.69103 R42 2.07147 0.00006 0.00021 0.00003 0.00024 2.07171 R43 2.07747 0.00005 0.00016 0.00006 0.00022 2.07769 R44 2.06331 0.00005 0.00018 0.00002 0.00020 2.06351 A1 1.93791 -0.00001 -0.00081 0.00055 -0.00027 1.93764 A2 2.00512 -0.00007 0.00026 -0.00033 -0.00007 2.00505 A3 1.83128 0.00003 0.00000 0.00012 0.00013 1.83141 A4 1.84784 0.00004 0.00009 -0.00002 0.00007 1.84791 A5 1.91743 0.00001 0.00107 -0.00065 0.00042 1.91785 A6 1.92482 -0.00000 -0.00055 0.00030 -0.00026 1.92456 A7 1.88502 0.00010 0.00052 0.00007 0.00059 1.88560 A8 1.96023 0.00013 0.00085 -0.00017 0.00068 1.96091 A9 1.87910 -0.00001 -0.00007 0.00036 0.00029 1.87938 A10 1.96524 -0.00006 0.00018 -0.00025 -0.00007 1.96517 A11 1.88828 -0.00005 0.00028 -0.00041 -0.00012 1.88816 A12 1.85652 -0.00004 -0.00045 0.00017 -0.00028 1.85624 A13 1.91317 0.00003 -0.00083 0.00029 -0.00054 1.91263 A14 1.95723 0.00012 0.00047 -0.00019 0.00028 1.95751 A15 1.90263 -0.00000 -0.00020 0.00033 0.00013 1.90276 A16 1.89473 -0.00001 -0.00047 0.00057 0.00010 1.89483 A17 1.95924 -0.00008 -0.00007 -0.00044 -0.00051 1.95873 A18 1.87186 -0.00005 0.00019 -0.00038 -0.00019 1.87167 A19 1.87513 0.00002 0.00004 0.00015 0.00019 1.87532 A20 1.85438 0.00006 0.00055 -0.00024 0.00031 1.85469 A21 2.03194 -0.00009 -0.00121 0.00038 -0.00083 2.03111 A22 1.83819 0.00011 0.00075 0.00050 0.00125 1.83944 A23 1.97934 -0.00002 -0.00032 -0.00001 -0.00034 1.97900 A24 1.81615 -0.00000 0.00100 0.00005 0.00105 1.81720 A25 1.92041 -0.00004 -0.00050 -0.00005 -0.00055 1.91986 A26 1.96846 -0.00003 0.00017 -0.00026 -0.00009 1.96837 A27 1.93803 -0.00001 -0.00095 -0.00019 -0.00113 1.93690 A28 1.92145 -0.00002 0.00008 -0.00088 -0.00079 1.92066 A29 2.07183 0.00003 0.00088 -0.00001 0.00085 2.07268 A30 1.84747 -0.00002 0.00014 -0.00018 -0.00003 1.84744 A31 1.78667 -0.00005 0.00141 -0.00014 0.00127 1.78793 A32 1.90738 0.00008 -0.00080 0.00116 0.00036 1.90775 A33 1.92603 -0.00001 -0.00186 0.00020 -0.00165 1.92438 A34 1.91029 -0.00003 -0.00112 0.00009 -0.00102 1.90927 A35 2.06319 -0.00003 0.00113 -0.00023 0.00088 2.06408 A36 1.90478 -0.00002 0.00044 -0.00013 0.00031 1.90509 A37 1.76125 0.00000 -0.00068 -0.00011 -0.00079 1.76046 A38 1.90456 0.00007 0.00107 -0.00004 0.00101 1.90557 A39 1.91144 0.00002 -0.00087 0.00043 -0.00042 1.91101 A40 1.82914 -0.00007 -0.00448 -0.00042 -0.00488 1.82426 A41 1.86840 0.00001 -0.00093 -0.00007 -0.00100 1.86741 A42 1.93510 0.00010 0.00026 0.00028 0.00054 1.93565 A43 1.92432 -0.00005 -0.00125 0.00001 -0.00124 1.92308 A44 1.95760 -0.00003 0.00005 -0.00019 -0.00015 1.95745 A45 1.84314 0.00004 0.00195 0.00044 0.00239 1.84554 A46 1.93228 -0.00007 -0.00006 -0.00046 -0.00053 1.93176 A47 1.85149 0.00004 0.00126 0.00016 0.00146 1.85295 A48 2.12509 0.00019 -0.00116 0.00010 -0.00107 2.12403 A49 2.08735 -0.00017 0.00124 -0.00030 0.00093 2.08827 A50 2.07018 -0.00002 -0.00009 0.00018 0.00009 2.07027 A51 2.10682 -0.00000 0.00005 -0.00010 -0.00005 2.10677 A52 2.08313 -0.00002 0.00043 -0.00027 0.00016 2.08329 A53 2.09299 0.00003 -0.00047 0.00036 -0.00011 2.09288 A54 2.09823 0.00004 0.00001 0.00003 0.00005 2.09827 A55 2.11813 -0.00004 -0.00031 0.00013 -0.00018 2.11795 A56 2.06681 0.00000 0.00030 -0.00016 0.00013 2.06695 A57 2.08855 -0.00004 -0.00005 0.00004 -0.00002 2.08853 A58 2.01797 0.00005 0.00002 -0.00005 -0.00003 2.01794 A59 2.17664 -0.00001 0.00004 0.00001 0.00005 2.17669 A60 2.08307 0.00001 -0.00001 -0.00005 -0.00006 2.08301 A61 2.11448 -0.00002 0.00017 -0.00018 -0.00001 2.11446 A62 2.08562 0.00001 -0.00016 0.00023 0.00008 2.08570 A63 2.11947 0.00002 0.00009 -0.00010 -0.00000 2.11947 A64 2.08744 -0.00001 0.00006 -0.00013 -0.00007 2.08736 A65 2.07628 -0.00000 -0.00016 0.00023 0.00007 2.07635 A66 2.06455 0.00005 -0.00004 0.00019 0.00014 2.06470 A67 1.94750 -0.00001 -0.00009 -0.00002 -0.00011 1.94738 A68 1.94729 0.00001 -0.00009 0.00008 -0.00001 1.94728 A69 1.84842 -0.00000 -0.00001 -0.00004 -0.00005 1.84837 A70 1.90500 0.00001 0.00010 -0.00001 0.00008 1.90508 A71 1.90696 0.00001 -0.00000 0.00009 0.00009 1.90705 A72 1.90745 -0.00000 0.00009 -0.00010 -0.00001 1.90744 A73 1.98795 -0.00007 -0.00039 -0.00004 -0.00043 1.98752 A74 1.94650 0.00002 0.00020 0.00004 0.00024 1.94674 A75 1.93489 0.00002 0.00021 0.00006 0.00027 1.93516 A76 1.86008 0.00000 0.00017 -0.00003 0.00015 1.86022 A77 1.90196 -0.00001 -0.00010 -0.00007 -0.00017 1.90178 A78 1.91368 -0.00001 -0.00027 0.00000 -0.00027 1.91341 A79 1.90610 -0.00001 -0.00021 -0.00001 -0.00022 1.90588 D1 1.21029 0.00001 0.00377 -0.00262 0.00115 1.21144 D2 -0.88573 0.00002 0.00409 -0.00278 0.00131 -0.88442 D3 -3.00237 0.00004 0.00462 -0.00304 0.00158 -3.00078 D4 1.08093 0.00003 -0.00110 0.00030 -0.00080 1.08013 D5 -0.99603 0.00002 -0.00192 0.00067 -0.00124 -0.99728 D6 -3.10690 0.00003 -0.00095 0.00022 -0.00073 -3.10763 D7 -3.01511 -0.00003 -0.00122 0.00021 -0.00101 -3.01612 D8 1.19111 -0.00004 -0.00204 0.00059 -0.00145 1.18966 D9 -0.91976 -0.00003 -0.00107 0.00014 -0.00093 -0.92069 D10 -0.93689 -0.00000 -0.00127 0.00022 -0.00105 -0.93794 D11 -3.01385 -0.00001 -0.00208 0.00059 -0.00149 -3.01535 D12 1.15846 -0.00000 -0.00111 0.00014 -0.00098 1.15748 D13 -3.13878 0.00005 0.00016 0.00163 0.00179 -3.13699 D14 -1.13751 0.00001 -0.00084 0.00141 0.00056 -1.13695 D15 1.06119 -0.00000 -0.00073 0.00171 0.00098 1.06217 D16 0.99931 0.00008 0.00097 0.00116 0.00213 1.00144 D17 3.00058 0.00004 -0.00003 0.00094 0.00090 3.00147 D18 -1.08391 0.00002 0.00007 0.00124 0.00131 -1.08259 D19 -1.07402 0.00004 -0.00006 0.00178 0.00172 -1.07230 D20 0.92724 0.00001 -0.00106 0.00156 0.00049 0.92774 D21 3.12594 -0.00001 -0.00096 0.00186 0.00091 3.12685 D22 -1.18617 -0.00001 -0.00184 0.00006 -0.00178 -1.18795 D23 0.99442 -0.00003 -0.00175 -0.00039 -0.00214 0.99228 D24 3.03202 -0.00002 -0.00207 0.00029 -0.00178 3.03024 D25 0.88540 0.00002 -0.00123 0.00014 -0.00109 0.88430 D26 3.06599 0.00000 -0.00114 -0.00032 -0.00145 3.06454 D27 -1.17960 0.00001 -0.00146 0.00036 -0.00109 -1.18069 D28 2.93965 0.00001 -0.00229 0.00036 -0.00193 2.93772 D29 -1.16294 -0.00001 -0.00220 -0.00009 -0.00229 -1.16523 D30 0.87465 0.00000 -0.00251 0.00059 -0.00193 0.87273 D31 0.99421 -0.00005 -0.00047 -0.00091 -0.00137 0.99283 D32 -3.13474 0.00004 0.00039 -0.00116 -0.00076 -3.13550 D33 -1.09706 -0.00002 0.00006 -0.00140 -0.00133 -1.09839 D34 0.91048 0.00005 -0.00006 0.00462 0.00456 0.91504 D35 -1.23855 0.00002 -0.00010 0.00466 0.00456 -1.23399 D36 2.98897 0.00008 -0.00024 0.00496 0.00473 2.99370 D37 -1.01970 0.00002 0.00058 0.00049 0.00107 -1.01862 D38 1.08118 0.00003 0.00029 0.00074 0.00103 1.08221 D39 -3.09403 0.00001 -0.00039 0.00054 0.00015 -3.09388 D40 1.06726 0.00006 0.00103 -0.00015 0.00088 1.06814 D41 3.11645 -0.00000 0.00359 -0.00106 0.00252 3.11897 D42 -0.99219 -0.00001 0.00184 -0.00096 0.00088 -0.99131 D43 -1.07197 0.00004 0.00124 -0.00041 0.00083 -1.07114 D44 0.97722 -0.00002 0.00380 -0.00132 0.00247 0.97969 D45 -3.13142 -0.00003 0.00204 -0.00122 0.00083 -3.13059 D46 3.03677 0.00011 0.00272 0.00007 0.00280 3.03957 D47 -1.19722 0.00004 0.00528 -0.00084 0.00444 -1.19278 D48 0.97733 0.00003 0.00353 -0.00074 0.00280 0.98013 D49 1.22180 -0.00005 0.00036 -0.00073 -0.00037 1.22142 D50 -3.00777 0.00006 0.00076 -0.00015 0.00061 -3.00716 D51 -0.81591 -0.00002 -0.00006 -0.00066 -0.00072 -0.81663 D52 -1.13885 0.00001 -0.00071 -0.00063 -0.00134 -1.14018 D53 2.95644 0.00006 -0.00109 -0.00035 -0.00143 2.95501 D54 0.94451 0.00001 -0.00020 -0.00077 -0.00096 0.94356 D55 2.92526 0.00002 -0.00269 -0.00004 -0.00271 2.92255 D56 0.73736 0.00007 -0.00307 0.00025 -0.00280 0.73456 D57 -1.27457 0.00002 -0.00218 -0.00017 -0.00233 -1.27690 D58 0.88325 0.00003 -0.00094 -0.00069 -0.00162 0.88163 D59 -1.30465 0.00007 -0.00132 -0.00040 -0.00171 -1.30636 D60 2.96661 0.00003 -0.00043 -0.00082 -0.00124 2.96537 D61 -2.61215 0.00001 0.01688 0.00209 0.01899 -2.59316 D62 -0.49327 -0.00003 0.01860 0.00084 0.01946 -0.47382 D63 1.53533 0.00003 0.01764 0.00218 0.01983 1.55515 D64 -2.77293 -0.00004 -0.01232 -0.00113 -0.01341 -2.78634 D65 -0.69200 -0.00008 -0.01362 -0.00122 -0.01479 -0.70680 D66 1.31478 -0.00000 -0.01307 -0.00115 -0.01419 1.30059 D67 0.40650 0.00006 0.02523 0.00175 0.02700 0.43350 D68 2.54684 0.00008 0.02485 0.00165 0.02651 2.57334 D69 -1.59014 0.00003 0.02408 0.00127 0.02535 -1.56479 D70 0.07749 -0.00002 -0.02771 -0.00159 -0.02931 0.04818 D71 -2.04878 -0.00013 -0.02744 -0.00178 -0.02923 -2.07801 D72 2.12813 -0.00005 -0.02863 -0.00140 -0.03003 2.09810 D73 -0.55485 -0.00004 -0.03702 0.00065 -0.03637 -0.59122 D74 2.62350 -0.00002 -0.03616 0.00140 -0.03476 2.58874 D75 1.53285 0.00001 -0.03799 0.00063 -0.03736 1.49549 D76 -1.57199 0.00004 -0.03713 0.00138 -0.03575 -1.60774 D77 -2.69644 -0.00000 -0.03556 0.00076 -0.03480 -2.73124 D78 0.48191 0.00002 -0.03470 0.00151 -0.03319 0.44872 D79 -3.09862 0.00003 -0.00047 0.00101 0.00054 -3.09808 D80 0.06692 0.00003 -0.00098 0.00136 0.00037 0.06730 D81 0.00657 0.00000 -0.00130 0.00026 -0.00104 0.00553 D82 -3.11107 0.00000 -0.00181 0.00060 -0.00120 -3.11228 D83 3.09543 -0.00003 0.00006 -0.00107 -0.00101 3.09442 D84 -0.04241 -0.00003 0.00012 -0.00128 -0.00116 -0.04358 D85 -0.01057 -0.00001 0.00091 -0.00034 0.00058 -0.00999 D86 3.13477 -0.00001 0.00098 -0.00055 0.00042 3.13520 D87 0.00253 0.00000 0.00045 -0.00009 0.00036 0.00289 D88 -3.13375 0.00001 0.00022 0.00020 0.00042 -3.13332 D89 3.12004 0.00000 0.00098 -0.00044 0.00053 3.12058 D90 -0.01624 0.00001 0.00075 -0.00015 0.00060 -0.01564 D91 -0.00784 0.00001 0.00081 -0.00002 0.00079 -0.00705 D92 3.14032 0.00002 0.00058 0.00000 0.00058 3.14090 D93 3.12859 0.00000 0.00102 -0.00030 0.00073 3.12932 D94 -0.00643 0.00001 0.00080 -0.00027 0.00052 -0.00591 D95 0.00394 -0.00002 -0.00118 -0.00005 -0.00124 0.00270 D96 -3.13092 -0.00002 -0.00148 -0.00014 -0.00162 -3.13254 D97 3.13832 -0.00003 -0.00093 -0.00008 -0.00101 3.13731 D98 0.00346 -0.00002 -0.00122 -0.00016 -0.00139 0.00207 D99 -3.14002 -0.00002 -0.00072 -0.00038 -0.00110 -3.14112 D100 0.00852 -0.00002 -0.00096 -0.00036 -0.00132 0.00720 D101 0.00536 0.00002 0.00032 0.00024 0.00056 0.00592 D102 -3.13996 0.00002 0.00026 0.00045 0.00071 -3.13926 D103 3.14033 0.00002 0.00061 0.00032 0.00093 3.14126 D104 -0.00499 0.00001 0.00055 0.00053 0.00108 -0.00391 D105 -1.07650 0.00002 0.00181 0.00016 0.00197 -1.07453 D106 1.05965 0.00002 0.00181 0.00019 0.00200 1.06165 D107 3.13341 0.00002 0.00186 0.00009 0.00195 3.13536 D108 -1.08154 -0.00001 -0.00051 -0.00006 -0.00057 -1.08211 D109 1.04121 -0.00000 -0.00036 -0.00007 -0.00044 1.04078 D110 3.11361 -0.00000 -0.00040 -0.00007 -0.00047 3.11314 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.156325 0.001800 NO RMS Displacement 0.034954 0.001200 NO Predicted change in Energy=-3.815607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024332 0.036218 0.062158 2 8 0 -0.129689 0.123212 1.485307 3 1 0 0.524204 0.771855 1.796466 4 6 0 1.315639 -0.642296 -0.359255 5 6 0 1.426203 -2.083323 0.153622 6 8 0 1.549325 -2.140505 1.561708 7 1 0 0.811064 -1.616443 1.921711 8 1 0 0.562515 -2.662836 -0.213571 9 1 0 2.328377 -2.535410 -0.269396 10 1 0 2.138805 -0.057553 0.079115 11 8 0 1.477193 -0.707031 -1.786786 12 6 0 1.417655 0.539216 -2.491254 13 6 0 0.052675 1.127098 -2.158108 14 6 0 -0.061102 1.364350 -0.661145 15 8 0 -1.257349 2.130715 -0.601336 16 6 0 -1.169126 3.018781 -1.713785 17 8 0 -0.293422 2.388574 -2.693514 18 6 0 -2.533469 3.310851 -2.277120 19 6 0 -3.552652 2.346487 -2.277969 20 6 0 -4.786510 2.620552 -2.848701 21 6 0 -5.030377 3.871615 -3.438519 22 6 0 -4.024458 4.844385 -3.440188 23 6 0 -2.789076 4.552987 -2.856096 24 1 0 -2.012240 5.314547 -2.858921 25 1 0 -4.189360 5.820667 -3.881162 26 8 0 -6.274439 4.039768 -3.971822 27 6 0 -6.581899 5.282796 -4.582944 28 1 0 -6.517653 6.112084 -3.866042 29 1 0 -5.918748 5.489538 -5.433334 30 1 0 -7.609465 5.194383 -4.940216 31 1 0 -5.584831 1.884912 -2.848438 32 1 0 -3.376114 1.385410 -1.806383 33 1 0 -0.663949 3.949611 -1.417153 34 1 0 0.788773 1.982144 -0.326624 35 1 0 -0.684165 0.368261 -2.463390 36 8 0 2.423931 1.431623 -2.123378 37 6 0 3.724558 1.043126 -2.553852 38 1 0 4.027546 0.088374 -2.108289 39 1 0 3.764746 0.955049 -3.649047 40 1 0 4.407905 1.831562 -2.231696 41 1 0 1.511581 0.254631 -3.547193 42 1 0 -0.870511 -0.587124 -0.245878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429693 0.000000 3 H 1.962111 0.972180 0.000000 4 C 1.559966 2.465235 2.696910 0.000000 5 C 2.569994 3.010478 3.415344 1.533566 0.000000 6 O 3.076227 2.819457 3.096422 2.447313 1.414615 7 H 2.624331 2.025305 2.408722 2.531079 1.929381 8 H 2.775844 3.335775 3.979802 2.161250 1.103007 9 H 3.501206 4.023598 4.296606 2.148858 1.094187 10 H 2.165235 2.675091 2.498829 1.100770 2.148743 11 O 2.495114 3.738712 3.991865 1.438102 2.379488 12 C 2.975272 4.287233 4.385991 2.439631 3.724668 13 C 2.474981 3.783585 3.998399 2.821650 4.187777 14 C 1.512764 2.480400 2.594897 2.452180 3.842183 15 O 2.519419 3.107372 3.281750 3.790575 5.052675 16 C 3.655161 4.438349 4.498656 4.627342 6.021163 17 O 3.633141 4.756177 4.841716 4.150183 5.573253 18 C 4.742490 5.485897 5.691219 5.841337 7.119314 19 C 4.823129 5.551745 5.975052 6.026156 7.094001 20 C 6.150627 6.834202 7.293761 7.353893 8.350939 21 C 7.212870 7.893753 8.238141 8.374317 9.489583 22 C 7.168396 7.856157 8.043530 8.253027 9.519365 23 C 6.046587 6.748558 6.849900 7.076290 8.418289 24 H 6.351790 7.026114 6.981564 7.266849 8.696366 25 H 8.145985 8.817081 8.941122 9.191232 10.501766 26 O 8.447795 9.103715 9.495997 9.621936 10.668243 27 C 9.597147 10.250659 10.561353 10.738593 11.866948 28 H 9.721631 10.262047 10.496180 10.921524 12.100712 29 H 9.730533 10.496584 10.772102 10.755559 11.937781 30 H 10.448189 11.088336 11.449814 11.606444 12.671049 31 H 6.542811 7.186342 7.754634 7.758821 8.597316 32 H 4.067703 4.792457 5.345040 5.312092 6.239870 33 H 4.232271 4.832292 4.673028 5.111119 6.575132 34 H 2.144509 2.753597 2.458111 2.677002 4.143063 35 H 2.631354 3.994959 4.446281 3.073732 4.160849 36 O 3.566191 4.610371 4.405614 2.939657 4.305233 37 C 4.680977 5.658291 5.407506 3.668759 4.731546 38 H 4.596877 5.495247 5.290336 3.308691 4.074248 39 H 5.382788 6.497705 6.339423 4.401405 5.400072 40 H 5.303749 6.109364 5.694928 4.380425 5.468694 41 H 3.928632 5.295007 5.458675 3.317503 4.378282 42 H 1.095198 2.012559 2.821918 2.189784 2.770037 6 7 8 9 10 6 O 0.000000 7 H 0.974306 0.000000 8 H 2.097198 2.390846 0.000000 9 H 2.028747 2.819165 1.771334 0.000000 10 H 2.623788 2.754668 3.059062 2.509417 0.000000 11 O 3.643140 3.876043 2.671482 2.523877 2.083540 12 C 4.860530 4.948644 4.021473 3.901204 2.735505 13 C 5.172449 4.974645 4.290077 4.707443 3.280320 14 C 4.451805 4.039425 4.099690 4.590339 2.722018 15 O 5.549730 4.968429 5.142023 5.894093 4.096997 16 C 6.688577 6.214763 6.126173 6.720701 4.860116 17 O 6.481913 6.209698 5.692055 6.082417 4.425690 18 C 7.818127 7.286585 7.037634 7.864304 6.223193 19 C 7.804255 7.237689 6.803650 7.902771 6.612710 20 C 9.069850 8.487744 7.966817 9.157422 7.981499 21 C 10.219606 9.642265 9.185847 10.258878 8.899959 22 C 10.240836 9.688887 9.370686 10.240792 8.625560 23 C 9.118200 8.593621 8.383568 9.117276 7.359114 24 H 9.370406 8.880547 8.790101 9.336403 7.397478 25 H 11.222193 10.676525 10.392371 11.195971 9.501733 26 O 11.402939 10.813455 10.285586 11.443311 10.197097 27 C 12.608686 12.023558 11.544139 12.614439 11.238540 28 H 12.753111 12.121811 11.851943 12.882828 11.338560 29 H 12.764024 12.242632 11.649632 12.612737 11.228601 30 H 13.414882 12.821026 12.282440 13.428588 12.157520 31 H 9.303202 8.713282 8.087917 9.423883 8.485180 32 H 6.930806 6.359424 5.868402 7.090584 6.004296 33 H 7.131740 6.656173 6.832078 7.233731 5.113864 34 H 4.597878 4.243270 4.651862 4.773044 2.479430 35 H 5.242500 5.040225 3.975355 4.724439 3.822931 36 O 5.206236 5.315524 4.886392 4.379923 2.673933 37 C 5.639590 5.965938 5.404589 4.469225 3.264754 38 H 4.957657 5.430751 4.813061 3.626699 2.893678 39 H 6.453102 6.809564 5.928396 5.066409 4.191449 40 H 6.191827 6.486663 6.249758 5.219722 3.749323 41 H 5.642604 5.822419 4.530495 4.381260 3.693370 42 H 3.396464 2.930125 2.522536 3.745565 3.072792 11 12 13 14 15 11 O 0.000000 12 C 1.432813 0.000000 13 C 2.351842 1.523076 0.000000 14 C 2.814968 2.493365 1.519912 0.000000 15 O 4.115315 3.641470 2.268689 1.421934 0.000000 16 C 4.570559 3.666625 2.295362 2.252311 1.426179 17 O 3.679675 2.527611 1.413423 2.287691 2.317942 18 C 5.698177 4.831066 3.386899 3.537349 2.414427 19 C 5.904624 5.292983 3.807842 3.971099 2.850627 20 C 7.171782 6.553730 5.111266 5.356577 4.212549 21 C 8.126543 7.319789 5.916861 6.220440 5.031510 22 C 7.988750 7.003681 5.664359 5.961703 4.804163 23 C 6.856550 5.825809 4.505492 4.735721 3.646579 24 H 7.041663 5.890937 4.721202 4.923536 3.975341 25 H 8.894216 7.827144 6.556933 6.875302 5.741925 26 O 9.348491 8.579874 7.197609 7.531533 6.338443 27 C 10.423315 9.532553 8.195561 8.558943 7.357966 28 H 10.711732 9.793672 8.422371 8.631303 7.360734 29 H 10.314783 9.326539 8.088009 8.608309 7.507233 30 H 11.284422 10.447818 9.109958 9.484587 8.280177 31 H 7.597201 7.139557 5.729948 5.963792 4.882314 32 H 5.285195 4.915822 3.456447 3.507323 2.548879 33 H 5.138622 4.137337 3.004854 2.760171 2.079920 34 H 3.136504 2.676407 2.151111 1.102661 2.069820 35 H 2.507093 2.108944 1.100892 2.151392 2.627171 36 O 2.362932 1.394387 2.390982 2.884102 4.044399 37 C 2.949930 2.362128 3.694102 4.244614 5.460271 38 H 2.690786 2.676089 4.108652 4.520993 5.862778 39 H 3.385768 2.649951 4.003994 4.871571 5.991008 40 H 3.902752 3.267894 4.412450 4.759931 5.902768 41 H 2.006243 1.097642 2.195259 3.469018 4.456988 42 H 2.810781 3.397949 2.729002 2.153101 2.768148 16 17 18 19 20 16 C 0.000000 17 O 1.457357 0.000000 18 C 1.504687 2.458006 0.000000 19 C 2.539976 3.285884 1.403115 0.000000 20 C 3.812097 4.501748 2.424750 1.386814 0.000000 21 C 4.314081 5.019282 2.810312 2.420034 1.404463 22 C 3.803448 4.528704 2.434646 2.795147 2.424049 23 C 2.506572 3.307478 1.394077 2.405394 2.779227 24 H 2.700504 3.397501 2.150574 3.394076 3.867077 25 H 4.655094 5.326172 3.407946 3.878859 3.415157 26 O 5.674977 6.335067 4.171113 3.625529 2.342970 27 C 6.531152 7.175752 5.059167 4.807407 3.649461 28 H 6.542742 7.347136 5.123016 5.049052 4.027734 29 H 6.519095 6.983330 5.115513 5.043165 4.024099 30 H 7.524697 8.151364 6.033698 5.626350 4.355241 31 H 4.698036 5.317583 3.416213 2.160610 1.085579 32 H 2.747229 3.361001 2.153826 1.085001 2.145045 33 H 1.099836 2.050177 2.154684 3.414032 4.561934 34 H 2.613848 2.634103 4.075192 4.773726 6.152416 35 H 2.796847 2.070580 3.480440 3.489410 4.695798 36 O 3.949291 2.936804 5.303863 6.048175 7.343712 37 C 5.343882 4.239563 6.661987 7.398152 8.661033 38 H 5.978990 4.929926 7.311620 7.911211 9.200419 39 H 5.687471 4.408715 6.862908 7.573656 8.748625 40 H 5.725470 4.756681 7.097397 7.977328 9.248809 41 H 4.264751 2.922416 5.226471 5.624345 6.763980 42 H 3.904673 3.895989 4.699530 4.464230 5.692005 21 22 23 24 25 21 C 0.000000 22 C 1.399342 0.000000 23 C 2.413900 1.397227 0.000000 24 H 3.395164 2.146612 1.087868 0.000000 25 H 2.168420 1.083871 2.149085 2.457842 0.000000 26 O 1.363956 2.447950 3.695401 4.585842 2.743606 27 C 2.389217 2.835242 4.230854 4.884163 2.550695 28 H 2.722952 2.829211 4.165700 4.684987 2.346508 29 H 2.717750 2.824392 4.161025 4.681776 2.347268 30 H 3.264430 3.901905 5.290661 5.972868 3.634686 31 H 2.145367 3.397559 3.864573 4.952363 4.301630 32 H 3.403185 3.879971 3.388223 4.290233 4.963625 33 H 4.812245 4.023222 2.636435 2.399924 4.690492 34 H 6.864146 6.407331 5.080204 5.036180 7.221551 35 H 5.666915 5.669866 4.700724 5.136728 6.635149 36 O 7.952979 7.413680 6.120069 5.941190 8.129522 37 C 9.242937 8.676544 7.405262 7.158838 9.338991 38 H 9.905978 9.446076 8.182806 8.022178 10.174468 39 H 9.268488 8.708746 7.518412 7.280322 9.327160 40 H 9.731363 9.035613 7.719623 7.330952 9.620118 41 H 7.476069 7.192011 6.119570 6.204336 7.974523 42 H 6.883153 7.046438 6.075761 6.554484 8.080212 26 27 28 29 30 26 O 0.000000 27 C 1.418845 0.000000 28 H 2.089220 1.098087 0.000000 29 H 2.089107 1.098032 1.789596 0.000000 30 H 2.013261 1.091491 1.785519 1.785723 0.000000 31 H 2.526055 3.943129 4.446870 4.448204 4.407639 32 H 4.487207 5.759858 6.037624 6.038512 6.500035 33 H 6.165392 6.842642 6.703670 6.790729 7.886801 34 H 8.210374 9.128930 9.108663 9.130780 10.106143 35 H 6.856128 7.964197 8.305933 7.902463 8.796926 36 O 9.267190 10.098810 10.241851 9.850014 11.079801 37 C 10.534251 11.327624 11.503002 11.002516 12.303973 38 H 11.190047 12.069227 12.270941 11.796494 13.019645 39 H 10.507374 11.254093 11.505209 10.840449 12.207037 40 H 11.046116 11.756495 11.847438 11.413634 12.769567 41 H 8.667738 9.584343 9.943843 9.282865 10.465904 42 H 8.030767 9.267473 9.480253 9.450938 10.043712 31 32 33 34 35 31 H 0.000000 32 H 2.492752 0.000000 33 H 5.525091 3.752661 0.000000 34 H 6.855058 4.460051 2.677794 0.000000 35 H 5.144416 2.951752 3.731097 3.056130 0.000000 36 O 8.054281 5.808885 4.046483 2.491012 3.302515 37 C 9.352011 7.148105 5.385047 3.802779 4.460993 38 H 9.806791 7.522474 6.115304 4.153353 4.733355 39 H 9.429751 7.387320 5.793280 4.577099 4.641434 40 H 10.011892 7.808386 5.556376 4.092688 5.303217 41 H 7.314721 5.310239 4.787784 3.725428 2.451294 42 H 5.925293 3.550227 4.690045 3.059556 2.421744 36 37 38 39 40 36 O 0.000000 37 C 1.424032 0.000000 38 H 2.091919 1.096302 0.000000 39 H 2.086282 1.099466 1.787212 0.000000 40 H 2.026780 1.091961 1.788465 1.786285 0.000000 41 H 2.060325 2.550631 2.903130 2.361718 3.550484 42 H 4.295776 5.394360 5.283544 5.953610 6.136383 41 42 41 H 0.000000 42 H 4.157114 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313167 -1.287418 -0.223203 2 8 0 -2.693282 -2.252912 -1.206746 3 1 0 -2.950747 -1.775444 -2.013511 4 6 0 -3.550485 -0.477338 0.273093 5 6 0 -4.597943 -1.369274 0.950667 6 8 0 -5.224708 -2.246372 0.034697 7 1 0 -4.507219 -2.712114 -0.431744 8 1 0 -4.123344 -1.909153 1.787273 9 1 0 -5.378769 -0.729995 1.373608 10 1 0 -4.016780 -0.007075 -0.606177 11 8 0 -3.199536 0.535256 1.232064 12 6 0 -2.228095 1.500848 0.811484 13 6 0 -0.989351 0.694441 0.444087 14 6 0 -1.307998 -0.260049 -0.695012 15 8 0 -0.003589 -0.705338 -1.044483 16 6 0 0.806850 0.465604 -0.966580 17 8 0 0.148211 1.378704 -0.041198 18 6 0 2.204555 0.122897 -0.527196 19 6 0 2.458484 -0.920325 0.376097 20 6 0 3.749737 -1.185578 0.806864 21 6 0 4.823234 -0.406990 0.344349 22 6 0 4.584852 0.633353 -0.560648 23 6 0 3.278289 0.883257 -0.988063 24 1 0 3.100333 1.692145 -1.693391 25 1 0 5.396349 1.243854 -0.939512 26 8 0 6.051551 -0.748910 0.828814 27 6 0 7.176705 0.001096 0.399117 28 1 0 7.321296 -0.074032 -0.686813 29 1 0 7.087031 1.059261 0.678259 30 1 0 8.038492 -0.434284 0.908156 31 1 0 3.959000 -1.994820 1.499552 32 1 0 1.635449 -1.537278 0.721363 33 1 0 0.820605 0.982862 -1.937093 34 1 0 -1.739701 0.309384 -1.534798 35 1 0 -0.730512 0.114465 1.343305 36 8 0 -2.642036 2.263118 -0.280264 37 6 0 -3.689104 3.180110 0.020801 38 1 0 -4.595701 2.660904 0.353046 39 1 0 -3.376899 3.888815 0.801244 40 1 0 -3.897206 3.728798 -0.900076 41 1 0 -2.077220 2.131957 1.696785 42 1 0 -1.896727 -1.874429 0.602300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6366438 0.1179920 0.1071144 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1903.6395234727 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003354 0.000215 0.000331 Ang= 0.39 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) = -1110.12503445 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022183 0.000023351 0.000076590 2 8 -0.000005752 -0.000029767 -0.000036684 3 1 -0.000001323 0.000025361 0.000004126 4 6 0.000030477 -0.000009748 -0.000008888 5 6 -0.000009945 -0.000015025 -0.000080365 6 8 0.000040748 0.000019537 0.000058997 7 1 -0.000027954 -0.000002437 -0.000001531 8 1 0.000004737 0.000005375 0.000009389 9 1 -0.000012649 -0.000009344 0.000010506 10 1 -0.000003416 -0.000021017 -0.000008073 11 8 -0.000025073 0.000104437 -0.000016033 12 6 0.000077579 -0.000105752 0.000019928 13 6 -0.000032312 0.000049286 -0.000011995 14 6 -0.000064772 -0.000009351 0.000000166 15 8 0.000036052 -0.000000408 0.000010805 16 6 0.000080231 -0.000048318 -0.000034456 17 8 -0.000080888 0.000013008 0.000053917 18 6 -0.000058473 -0.000098957 -0.000002372 19 6 0.000062752 0.000018095 0.000029032 20 6 -0.000052951 0.000040313 -0.000033775 21 6 -0.000030727 -0.000072920 0.000041548 22 6 0.000072679 0.000046056 0.000020245 23 6 -0.000022330 0.000073184 -0.000064713 24 1 -0.000002380 -0.000007938 0.000006799 25 1 -0.000010085 -0.000009506 -0.000003259 26 8 0.000008983 0.000000535 -0.000043699 27 6 0.000000747 0.000001881 0.000027328 28 1 0.000007260 -0.000004602 -0.000006343 29 1 -0.000009412 -0.000001427 -0.000005392 30 1 0.000000566 0.000002815 0.000000240 31 1 -0.000000081 0.000006999 0.000002729 32 1 0.000004176 0.000014292 -0.000004726 33 1 0.000006656 0.000000050 0.000025150 34 1 0.000007528 -0.000003294 -0.000024945 35 1 0.000024784 -0.000000355 -0.000001557 36 8 0.000006397 0.000003874 -0.000008932 37 6 -0.000005506 0.000006125 0.000013584 38 1 0.000000675 0.000003002 -0.000004453 39 1 0.000000017 -0.000004781 0.000002837 40 1 0.000000011 -0.000003236 -0.000004607 41 1 -0.000007096 -0.000001214 -0.000000778 42 1 0.000012256 0.000001821 -0.000006342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105752 RMS 0.000033260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077597 RMS 0.000015797 Search for a local minimum. Step number 19 out of a maximum of 243 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 17 18 19 DE= -8.09D-06 DEPred=-3.82D-06 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.6730D+00 3.5818D-01 Trust test= 2.12D+00 RLast= 1.19D-01 DXMaxT set to 1.59D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00301 0.00398 0.00490 0.00666 Eigenvalues --- 0.01104 0.01182 0.01392 0.01447 0.01478 Eigenvalues --- 0.01868 0.01982 0.02053 0.02668 0.02708 Eigenvalues --- 0.02789 0.02813 0.02826 0.02827 0.02842 Eigenvalues --- 0.02847 0.03012 0.03348 0.04323 0.04581 Eigenvalues --- 0.04704 0.04782 0.05051 0.05290 0.05672 Eigenvalues --- 0.06077 0.06225 0.06390 0.06465 0.06860 Eigenvalues --- 0.07032 0.07689 0.07783 0.07939 0.08924 Eigenvalues --- 0.09782 0.10059 0.10132 0.10608 0.10660 Eigenvalues --- 0.11267 0.11701 0.13997 0.14737 0.15588 Eigenvalues --- 0.15836 0.15901 0.15982 0.15994 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16032 0.16065 Eigenvalues --- 0.16123 0.16307 0.17092 0.18529 0.19153 Eigenvalues --- 0.19646 0.20618 0.21497 0.22021 0.22841 Eigenvalues --- 0.23649 0.23987 0.24827 0.24973 0.25157 Eigenvalues --- 0.25195 0.26165 0.27354 0.27612 0.29232 Eigenvalues --- 0.30379 0.31058 0.31310 0.31478 0.31518 Eigenvalues --- 0.31640 0.31802 0.31922 0.31936 0.31949 Eigenvalues --- 0.31971 0.32023 0.32033 0.32055 0.32079 Eigenvalues --- 0.32548 0.33255 0.33347 0.33499 0.33876 Eigenvalues --- 0.36403 0.36811 0.38214 0.39772 0.41497 Eigenvalues --- 0.42640 0.43036 0.43144 0.43499 0.44303 Eigenvalues --- 0.46695 0.49929 0.50300 0.50449 0.54892 Eigenvalues --- 0.55882 0.56115 0.56648 0.59140 0.59358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.32422469D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13236 0.08142 -0.12548 0.00551 -0.08687 RFO-DIIS coefs: -0.00695 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00625165 RMS(Int)= 0.00001573 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70173 -0.00003 0.00008 -0.00011 -0.00003 2.70169 R2 2.94791 0.00003 -0.00022 0.00022 0.00000 2.94791 R3 2.85871 -0.00000 0.00002 -0.00008 -0.00006 2.85865 R4 2.06963 -0.00001 0.00005 -0.00005 -0.00000 2.06962 R5 1.83715 0.00002 -0.00008 0.00007 -0.00000 1.83715 R6 2.89802 0.00000 -0.00004 0.00003 -0.00001 2.89801 R7 2.08015 -0.00002 0.00002 -0.00005 -0.00003 2.08012 R8 2.71762 -0.00001 0.00047 -0.00033 0.00015 2.71776 R9 2.67324 0.00006 -0.00008 0.00016 0.00007 2.67331 R10 2.08438 -0.00001 0.00003 -0.00004 -0.00001 2.08437 R11 2.06771 -0.00001 0.00005 -0.00005 -0.00000 2.06771 R12 1.84117 0.00002 -0.00009 0.00009 0.00000 1.84117 R13 2.70762 -0.00008 -0.00023 -0.00003 -0.00026 2.70737 R14 2.87820 0.00005 -0.00017 0.00035 0.00018 2.87838 R15 2.63501 0.00001 0.00044 -0.00026 0.00018 2.63519 R16 2.07424 0.00000 0.00004 -0.00001 0.00002 2.07426 R17 2.87222 -0.00000 -0.00002 0.00005 0.00003 2.87225 R18 2.67098 -0.00002 0.00030 -0.00022 0.00009 2.67107 R19 2.08038 -0.00002 0.00002 -0.00006 -0.00004 2.08035 R20 2.68707 -0.00003 0.00009 -0.00017 -0.00007 2.68700 R21 2.08373 -0.00000 0.00004 -0.00000 0.00004 2.08376 R22 2.69509 -0.00000 -0.00001 -0.00017 -0.00019 2.69490 R23 2.75401 -0.00007 -0.00002 -0.00002 -0.00005 2.75395 R24 2.84345 0.00004 -0.00027 0.00017 -0.00010 2.84335 R25 2.07839 0.00001 0.00013 -0.00000 0.00012 2.07851 R26 2.65150 -0.00005 -0.00012 0.00002 -0.00010 2.65141 R27 2.63442 0.00007 -0.00003 0.00008 0.00005 2.63448 R28 2.62070 0.00005 0.00001 0.00002 0.00003 2.62073 R29 2.05035 -0.00001 0.00005 -0.00005 -0.00000 2.05035 R30 2.65405 -0.00004 -0.00009 0.00002 -0.00006 2.65399 R31 2.05145 -0.00000 0.00003 -0.00003 0.00000 2.05145 R32 2.64437 0.00005 -0.00000 0.00005 0.00005 2.64442 R33 2.57750 0.00000 0.00001 -0.00000 0.00001 2.57751 R34 2.64038 -0.00004 -0.00005 0.00000 -0.00005 2.64033 R35 2.04822 -0.00001 0.00004 -0.00004 -0.00000 2.04822 R36 2.05577 -0.00001 0.00004 -0.00005 -0.00001 2.05577 R37 2.68123 -0.00001 -0.00002 -0.00000 -0.00002 2.68121 R38 2.07508 -0.00001 0.00004 -0.00005 -0.00000 2.07508 R39 2.07498 -0.00000 0.00005 -0.00003 0.00002 2.07500 R40 2.06262 -0.00000 0.00003 -0.00001 0.00001 2.06263 R41 2.69103 -0.00001 -0.00011 0.00005 -0.00006 2.69097 R42 2.07171 -0.00000 0.00007 -0.00005 0.00002 2.07173 R43 2.07769 -0.00000 0.00006 -0.00004 0.00002 2.07771 R44 2.06351 -0.00000 0.00006 -0.00004 0.00002 2.06353 A1 1.93764 0.00001 -0.00018 0.00022 0.00005 1.93769 A2 2.00505 0.00001 -0.00002 0.00008 0.00006 2.00511 A3 1.83141 -0.00000 -0.00000 0.00001 0.00001 1.83141 A4 1.84791 -0.00001 0.00008 -0.00016 -0.00009 1.84783 A5 1.91785 -0.00001 0.00023 -0.00023 -0.00001 1.91784 A6 1.92456 -0.00000 -0.00009 0.00007 -0.00003 1.92454 A7 1.88560 0.00000 0.00012 -0.00004 0.00008 1.88568 A8 1.96091 -0.00002 0.00023 -0.00021 0.00002 1.96093 A9 1.87938 0.00002 0.00002 0.00005 0.00008 1.87946 A10 1.96517 -0.00000 0.00004 -0.00003 0.00001 1.96518 A11 1.88816 -0.00001 0.00003 -0.00013 -0.00010 1.88806 A12 1.85624 0.00002 -0.00014 0.00021 0.00007 1.85630 A13 1.91263 -0.00001 -0.00020 0.00011 -0.00009 1.91254 A14 1.95751 -0.00004 0.00015 -0.00026 -0.00011 1.95740 A15 1.90276 0.00002 -0.00003 0.00008 0.00005 1.90281 A16 1.89483 0.00002 -0.00006 0.00015 0.00009 1.89492 A17 1.95873 0.00001 -0.00010 0.00006 -0.00004 1.95869 A18 1.87167 0.00001 0.00002 -0.00002 -0.00000 1.87167 A19 1.87532 -0.00001 0.00002 0.00000 0.00002 1.87535 A20 1.85469 -0.00002 0.00019 -0.00021 -0.00002 1.85467 A21 2.03111 0.00002 -0.00025 0.00035 0.00010 2.03121 A22 1.83944 -0.00001 0.00030 -0.00024 0.00006 1.83950 A23 1.97900 0.00001 -0.00006 0.00011 0.00004 1.97904 A24 1.81720 0.00001 0.00024 -0.00014 0.00011 1.81731 A25 1.91986 0.00000 -0.00013 0.00007 -0.00006 1.91980 A26 1.96837 -0.00000 0.00000 -0.00004 -0.00004 1.96833 A27 1.93690 0.00000 -0.00030 0.00021 -0.00009 1.93681 A28 1.92066 0.00000 -0.00011 -0.00010 -0.00021 1.92044 A29 2.07268 0.00001 0.00023 -0.00002 0.00024 2.07292 A30 1.84744 -0.00001 0.00010 -0.00024 -0.00013 1.84730 A31 1.78793 -0.00001 0.00037 -0.00010 0.00024 1.78817 A32 1.90775 0.00000 -0.00006 0.00010 0.00005 1.90779 A33 1.92438 0.00001 -0.00056 0.00038 -0.00018 1.92420 A34 1.90927 0.00000 -0.00030 0.00032 0.00003 1.90930 A35 2.06408 0.00000 0.00024 0.00004 0.00030 2.06438 A36 1.90509 0.00001 0.00011 -0.00013 -0.00001 1.90508 A37 1.76046 0.00001 -0.00005 0.00008 0.00000 1.76047 A38 1.90557 -0.00002 0.00027 -0.00044 -0.00018 1.90539 A39 1.91101 -0.00000 -0.00026 0.00010 -0.00017 1.91084 A40 1.82426 -0.00001 -0.00093 0.00004 -0.00099 1.82326 A41 1.86741 0.00001 -0.00002 -0.00004 -0.00013 1.86728 A42 1.93565 0.00003 0.00006 0.00025 0.00033 1.93597 A43 1.92308 -0.00002 -0.00047 0.00004 -0.00041 1.92267 A44 1.95745 -0.00001 -0.00029 0.00016 -0.00009 1.95736 A45 1.84554 0.00000 0.00058 -0.00024 0.00034 1.84588 A46 1.93176 -0.00001 0.00014 -0.00019 -0.00006 1.93170 A47 1.85295 0.00002 0.00034 0.00011 0.00031 1.85326 A48 2.12403 0.00003 -0.00015 0.00004 -0.00011 2.12391 A49 2.08827 -0.00004 0.00010 -0.00003 0.00007 2.08834 A50 2.07027 0.00000 0.00006 -0.00001 0.00005 2.07032 A51 2.10677 -0.00000 -0.00004 0.00002 -0.00002 2.10675 A52 2.08329 -0.00001 0.00003 -0.00003 -0.00000 2.08329 A53 2.09288 0.00001 0.00001 0.00001 0.00003 2.09290 A54 2.09827 -0.00000 0.00002 -0.00003 -0.00001 2.09826 A55 2.11795 0.00000 -0.00010 0.00010 0.00001 2.11796 A56 2.06695 -0.00000 0.00008 -0.00008 0.00000 2.06695 A57 2.08853 0.00001 -0.00001 0.00004 0.00003 2.08857 A58 2.01794 0.00001 0.00004 -0.00002 0.00002 2.01796 A59 2.17669 -0.00002 -0.00003 -0.00002 -0.00005 2.17664 A60 2.08301 -0.00000 0.00001 -0.00003 -0.00002 2.08299 A61 2.11446 -0.00001 0.00001 -0.00007 -0.00006 2.11440 A62 2.08570 0.00002 -0.00001 0.00010 0.00008 2.08578 A63 2.11947 -0.00000 -0.00004 0.00001 -0.00003 2.11943 A64 2.08736 -0.00000 0.00002 -0.00005 -0.00003 2.08733 A65 2.07635 0.00001 0.00002 0.00005 0.00007 2.07642 A66 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06469 A67 1.94738 -0.00000 -0.00003 0.00000 -0.00003 1.94736 A68 1.94728 0.00001 0.00000 0.00003 0.00003 1.94732 A69 1.84837 0.00000 -0.00000 0.00001 0.00001 1.84838 A70 1.90508 -0.00000 0.00002 -0.00001 0.00001 1.90509 A71 1.90705 0.00000 0.00003 0.00001 0.00003 1.90708 A72 1.90744 -0.00001 -0.00001 -0.00005 -0.00006 1.90738 A73 1.98752 0.00001 -0.00010 0.00009 -0.00000 1.98752 A74 1.94674 0.00000 0.00006 -0.00002 0.00004 1.94678 A75 1.93516 -0.00000 0.00006 -0.00005 0.00002 1.93518 A76 1.86022 0.00000 0.00005 0.00000 0.00005 1.86027 A77 1.90178 -0.00000 -0.00005 -0.00001 -0.00006 1.90173 A78 1.91341 -0.00000 -0.00007 0.00005 -0.00002 1.91339 A79 1.90588 -0.00000 -0.00006 0.00003 -0.00003 1.90585 D1 1.21144 0.00001 0.00026 0.00063 0.00089 1.21233 D2 -0.88442 0.00001 0.00031 0.00061 0.00092 -0.88350 D3 -3.00078 0.00001 0.00044 0.00048 0.00091 -2.99987 D4 1.08013 -0.00001 -0.00009 0.00001 -0.00008 1.08005 D5 -0.99728 0.00000 -0.00028 0.00026 -0.00003 -0.99730 D6 -3.10763 0.00001 -0.00008 0.00011 0.00003 -3.10760 D7 -3.01612 0.00000 -0.00017 0.00014 -0.00003 -3.01615 D8 1.18966 0.00001 -0.00037 0.00039 0.00003 1.18969 D9 -0.92069 0.00002 -0.00016 0.00024 0.00008 -0.92061 D10 -0.93794 -0.00001 -0.00012 0.00001 -0.00012 -0.93806 D11 -3.01535 0.00000 -0.00031 0.00026 -0.00006 -3.01541 D12 1.15748 0.00001 -0.00011 0.00010 -0.00001 1.15748 D13 -3.13699 -0.00000 0.00019 0.00011 0.00030 -3.13668 D14 -1.13695 0.00001 0.00005 0.00048 0.00052 -1.13643 D15 1.06217 0.00001 -0.00002 0.00053 0.00052 1.06268 D16 1.00144 -0.00001 0.00037 -0.00010 0.00027 1.00171 D17 3.00147 0.00000 0.00023 0.00027 0.00048 3.00195 D18 -1.08259 0.00000 0.00016 0.00032 0.00048 -1.08211 D19 -1.07230 0.00000 0.00011 0.00023 0.00034 -1.07196 D20 0.92774 0.00001 -0.00003 0.00060 0.00055 0.92829 D21 3.12685 0.00001 -0.00010 0.00065 0.00055 3.12741 D22 -1.18795 -0.00000 -0.00025 -0.00008 -0.00033 -1.18829 D23 0.99228 -0.00001 -0.00030 -0.00013 -0.00043 0.99185 D24 3.03024 0.00000 -0.00033 0.00000 -0.00032 3.02991 D25 0.88430 0.00000 -0.00006 -0.00023 -0.00029 0.88402 D26 3.06454 -0.00000 -0.00011 -0.00027 -0.00038 3.06416 D27 -1.18069 0.00001 -0.00014 -0.00014 -0.00028 -1.18097 D28 2.93772 -0.00000 -0.00035 -0.00005 -0.00040 2.93732 D29 -1.16523 -0.00001 -0.00040 -0.00010 -0.00050 -1.16573 D30 0.87273 0.00000 -0.00043 0.00003 -0.00039 0.87233 D31 0.99283 0.00001 -0.00038 0.00018 -0.00020 0.99263 D32 -3.13550 0.00000 -0.00017 0.00004 -0.00012 -3.13563 D33 -1.09839 0.00000 -0.00031 0.00006 -0.00025 -1.09863 D34 0.91504 0.00001 0.00042 -0.00009 0.00034 0.91538 D35 -1.23399 0.00001 0.00043 -0.00005 0.00038 -1.23360 D36 2.99370 0.00001 0.00045 -0.00007 0.00038 2.99408 D37 -1.01862 -0.00001 0.00027 -0.00016 0.00011 -1.01851 D38 1.08221 -0.00001 0.00027 -0.00017 0.00010 1.08231 D39 -3.09388 -0.00000 0.00003 0.00006 0.00008 -3.09380 D40 1.06814 -0.00000 0.00029 -0.00024 0.00004 1.06818 D41 3.11897 -0.00001 0.00085 -0.00047 0.00035 3.11933 D42 -0.99131 -0.00000 0.00035 -0.00018 0.00017 -0.99114 D43 -1.07114 -0.00000 0.00025 -0.00027 -0.00001 -1.07115 D44 0.97969 -0.00001 0.00081 -0.00049 0.00030 0.97999 D45 -3.13059 -0.00000 0.00031 -0.00020 0.00012 -3.13047 D46 3.03957 -0.00000 0.00074 -0.00057 0.00018 3.03975 D47 -1.19278 -0.00001 0.00130 -0.00079 0.00049 -1.19229 D48 0.98013 -0.00000 0.00081 -0.00050 0.00031 0.98043 D49 1.22142 0.00001 -0.00007 -0.00011 -0.00018 1.22125 D50 -3.00716 -0.00001 0.00018 -0.00029 -0.00012 -3.00727 D51 -0.81663 -0.00001 -0.00013 -0.00014 -0.00028 -0.81691 D52 -1.14018 0.00001 -0.00028 0.00003 -0.00025 -1.14043 D53 2.95501 -0.00000 -0.00039 -0.00022 -0.00062 2.95440 D54 0.94356 0.00001 -0.00016 -0.00020 -0.00036 0.94320 D55 2.92255 -0.00000 -0.00073 0.00017 -0.00057 2.92198 D56 0.73456 -0.00001 -0.00083 -0.00008 -0.00093 0.73363 D57 -1.27690 -0.00000 -0.00061 -0.00006 -0.00068 -1.27757 D58 0.88163 -0.00000 -0.00025 -0.00026 -0.00050 0.88112 D59 -1.30636 -0.00001 -0.00036 -0.00051 -0.00087 -1.30723 D60 2.96537 -0.00000 -0.00014 -0.00049 -0.00061 2.96475 D61 -2.59316 0.00001 0.00390 0.00023 0.00414 -2.58902 D62 -0.47382 0.00001 0.00418 0.00001 0.00420 -0.46962 D63 1.55515 0.00001 0.00406 0.00024 0.00430 1.55945 D64 -2.78634 -0.00000 -0.00248 -0.00038 -0.00283 -2.78917 D65 -0.70680 0.00001 -0.00277 0.00010 -0.00264 -0.70943 D66 1.30059 -0.00001 -0.00259 -0.00032 -0.00290 1.29769 D67 0.43350 0.00000 0.00539 -0.00013 0.00524 0.43874 D68 2.57334 0.00001 0.00506 0.00020 0.00525 2.57859 D69 -1.56479 0.00000 0.00495 0.00016 0.00511 -1.55968 D70 0.04818 -0.00001 -0.00605 0.00010 -0.00595 0.04223 D71 -2.07801 -0.00003 -0.00593 -0.00028 -0.00621 -2.08422 D72 2.09810 -0.00002 -0.00631 0.00002 -0.00632 2.09178 D73 -0.59122 -0.00000 -0.00337 0.00010 -0.00324 -0.59446 D74 2.58874 -0.00001 -0.00355 -0.00002 -0.00355 2.58519 D75 1.49549 0.00002 -0.00355 0.00033 -0.00324 1.49224 D76 -1.60774 0.00001 -0.00373 0.00021 -0.00355 -1.61129 D77 -2.73124 0.00001 -0.00291 0.00000 -0.00290 -2.73414 D78 0.44872 0.00000 -0.00309 -0.00012 -0.00321 0.44551 D79 -3.09808 -0.00000 -0.00065 0.00014 -0.00051 -3.09859 D80 0.06730 -0.00000 -0.00097 0.00034 -0.00063 0.06667 D81 0.00553 -0.00000 -0.00046 0.00026 -0.00021 0.00533 D82 -3.11228 0.00000 -0.00079 0.00046 -0.00033 -3.11261 D83 3.09442 0.00001 0.00046 0.00006 0.00053 3.09494 D84 -0.04358 0.00000 0.00058 -0.00025 0.00033 -0.04324 D85 -0.00999 0.00000 0.00029 -0.00005 0.00024 -0.00976 D86 3.13520 -0.00000 0.00041 -0.00037 0.00004 3.13524 D87 0.00289 -0.00000 0.00017 -0.00014 0.00003 0.00292 D88 -3.13332 0.00000 0.00007 0.00001 0.00008 -3.13324 D89 3.12058 -0.00000 0.00050 -0.00035 0.00015 3.12073 D90 -0.01564 0.00000 0.00040 -0.00019 0.00021 -0.01544 D91 -0.00705 -0.00000 0.00030 -0.00017 0.00013 -0.00693 D92 3.14090 -0.00000 0.00007 -0.00007 -0.00000 3.14090 D93 3.12932 -0.00000 0.00040 -0.00033 0.00007 3.12939 D94 -0.00591 -0.00000 0.00017 -0.00023 -0.00006 -0.00596 D95 0.00270 0.00000 -0.00047 0.00037 -0.00010 0.00260 D96 -3.13254 0.00000 -0.00068 0.00036 -0.00032 -3.13286 D97 3.13731 0.00000 -0.00022 0.00026 0.00005 3.13736 D98 0.00207 -0.00000 -0.00043 0.00025 -0.00018 0.00189 D99 -3.14112 -0.00001 -0.00081 -0.00054 -0.00135 3.14071 D100 0.00720 -0.00001 -0.00105 -0.00044 -0.00148 0.00571 D101 0.00592 -0.00000 0.00017 -0.00026 -0.00009 0.00583 D102 -3.13926 0.00000 0.00006 0.00005 0.00011 -3.13915 D103 3.14126 -0.00000 0.00038 -0.00025 0.00013 3.14139 D104 -0.00391 0.00000 0.00027 0.00006 0.00033 -0.00358 D105 -1.07453 0.00001 0.00122 0.00047 0.00169 -1.07284 D106 1.06165 0.00001 0.00122 0.00049 0.00171 1.06335 D107 3.13536 0.00001 0.00120 0.00045 0.00166 3.13702 D108 -1.08211 -0.00000 -0.00037 -0.00009 -0.00046 -1.08257 D109 1.04078 -0.00000 -0.00034 -0.00015 -0.00049 1.04029 D110 3.11314 -0.00000 -0.00034 -0.00014 -0.00049 3.11265 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.023424 0.001800 NO RMS Displacement 0.006249 0.001200 NO Predicted change in Energy=-3.993169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023579 0.033624 0.062529 2 8 0 -0.130217 0.123366 1.485394 3 1 0 0.520970 0.775168 1.795621 4 6 0 1.318654 -0.641870 -0.356534 5 6 0 1.433150 -2.081433 0.159568 6 8 0 1.555974 -2.134992 1.567861 7 1 0 0.815917 -1.612458 1.926394 8 1 0 0.571205 -2.664231 -0.206508 9 1 0 2.336730 -2.531967 -0.262105 10 1 0 2.139857 -0.053842 0.081080 11 8 0 1.481404 -0.709146 -1.783890 12 6 0 1.418501 0.535222 -2.491107 13 6 0 0.051466 1.119788 -2.160124 14 6 0 -0.063651 1.360013 -0.663721 15 8 0 -1.261717 2.123637 -0.606185 16 6 0 -1.172113 3.011343 -1.718683 17 8 0 -0.298556 2.378836 -2.698806 18 6 0 -2.535874 3.306919 -2.281458 19 6 0 -3.556254 2.343903 -2.285256 20 6 0 -4.789853 2.621417 -2.854917 21 6 0 -5.032153 3.874659 -3.440659 22 6 0 -4.024912 4.846097 -3.439514 23 6 0 -2.789834 4.551204 -2.856599 24 1 0 -2.011955 5.311699 -2.857083 25 1 0 -4.188591 5.823877 -3.877611 26 8 0 -6.276068 4.046188 -3.973236 27 6 0 -6.582502 5.292162 -4.578821 28 1 0 -6.515932 6.118391 -3.858609 29 1 0 -5.920297 5.501388 -5.429352 30 1 0 -7.610717 5.206779 -4.934983 31 1 0 -5.589160 1.886848 -2.856848 32 1 0 -3.380830 1.381044 -1.816904 33 1 0 -0.664555 3.940934 -1.421983 34 1 0 0.784520 1.980788 -0.330334 35 1 0 -0.682767 0.357908 -2.464032 36 8 0 2.421870 1.431618 -2.124624 37 6 0 3.723945 1.046056 -2.553242 38 1 0 4.029738 0.093517 -2.104847 39 1 0 3.765066 0.955003 -3.648169 40 1 0 4.404644 1.837548 -2.232947 41 1 0 1.513954 0.248683 -3.546392 42 1 0 -0.867720 -0.592827 -0.244782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429675 0.000000 3 H 1.962149 0.972178 0.000000 4 C 1.559967 2.465262 2.697419 0.000000 5 C 2.570009 3.010494 3.415979 1.533562 0.000000 6 O 3.076347 2.819615 3.097118 2.447250 1.414653 7 H 2.624564 2.025522 2.409326 2.531116 1.929402 8 H 2.775711 3.335450 3.980013 2.161280 1.103002 9 H 3.501244 4.023727 4.297483 2.148922 1.094187 10 H 2.165283 2.675208 2.499540 1.100753 2.148656 11 O 2.495185 3.738800 3.992308 1.438179 2.379607 12 C 2.975274 4.287274 4.386248 2.439655 3.724671 13 C 2.474989 3.783605 3.998389 2.821726 4.187820 14 C 1.512731 2.480408 2.594647 2.452075 3.842106 15 O 2.519586 3.107423 3.281008 3.790603 5.052851 16 C 3.654950 4.437575 4.496370 4.626590 6.020930 17 O 3.633264 4.756366 4.841823 4.150454 5.573429 18 C 4.745562 5.487382 5.690047 5.844284 7.123629 19 C 4.830038 5.557546 5.978147 6.033203 7.103162 20 C 6.158371 6.840378 7.296642 7.362392 8.362397 21 C 7.218842 7.897289 8.237879 8.381146 9.499306 22 C 7.171810 7.856689 8.040158 8.256891 9.525466 23 C 6.048306 6.747756 6.845657 7.077995 8.421564 24 H 6.351051 7.022595 6.974488 7.265720 8.696398 25 H 8.148561 8.816351 8.936161 9.194216 10.506984 26 O 8.454684 9.108054 9.496263 9.630069 10.679881 27 C 9.602803 10.252957 10.559170 10.745637 11.877412 28 H 9.723701 10.260412 10.489916 10.924578 12.106642 29 H 9.737991 10.500564 10.771597 10.764549 11.950246 30 H 10.454727 11.091447 11.448342 11.614756 12.683218 31 H 6.552319 7.194789 7.759831 7.769419 8.611554 32 H 4.076634 4.801397 5.351772 5.320716 6.250568 33 H 4.228676 4.828270 4.666961 5.105918 6.570432 34 H 2.144484 2.753839 2.458182 2.676625 4.142748 35 H 2.631197 3.994783 4.446091 3.073563 4.160621 36 O 3.566265 4.610521 4.405980 2.939826 4.305418 37 C 4.680942 5.658314 5.407868 3.668793 4.731624 38 H 4.596791 5.495085 5.290534 3.308680 4.074340 39 H 5.382569 6.497563 6.339664 4.401112 5.399688 40 H 5.304010 6.109783 5.695695 4.380842 5.469215 41 H 3.928686 5.295081 5.458966 3.317593 4.378368 42 H 1.095197 2.012549 2.821899 2.189778 2.770100 6 7 8 9 10 6 O 0.000000 7 H 0.974306 0.000000 8 H 2.097200 2.390686 0.000000 9 H 2.028779 2.819202 1.771345 0.000000 10 H 2.623475 2.754503 3.059004 2.509510 0.000000 11 O 3.643190 3.876217 2.671882 2.523905 2.083531 12 C 4.860469 4.948733 4.021666 3.901185 2.735598 13 C 5.172524 4.974855 4.290168 4.707464 3.280515 14 C 4.451765 4.039545 4.099589 4.590277 2.721978 15 O 5.549935 4.968795 5.142278 5.894223 4.096883 16 C 6.687944 6.214370 6.126824 6.720260 4.858359 17 O 6.482158 6.210069 5.692149 6.082618 4.426234 18 C 7.821437 7.289773 7.043719 7.868459 6.224047 19 C 7.812931 7.246148 6.814581 7.911669 6.617734 20 C 9.080414 8.497723 7.980795 9.168873 7.987363 21 C 10.227639 9.649541 9.198610 10.268813 8.903566 22 C 10.244789 9.692241 9.379853 10.247061 8.626028 23 C 9.119601 8.594719 8.389402 9.120547 7.357871 24 H 9.368216 8.878202 8.792822 9.336385 7.393198 25 H 11.224829 10.678513 10.400991 11.201421 9.500951 26 O 11.412783 10.822299 10.300636 11.455344 10.201741 27 C 12.616621 12.030304 11.558410 12.625520 11.241619 28 H 12.756198 12.123873 11.861695 12.889266 11.337561 29 H 12.773798 12.251138 11.665977 12.625915 11.233500 30 H 13.424486 12.829211 12.298582 13.441566 12.161773 31 H 9.316984 8.726371 8.104734 9.438133 8.493256 32 H 6.941987 6.370716 5.880154 7.100673 6.011591 33 H 7.126486 6.651586 6.828813 7.228519 5.107070 34 H 4.597601 4.243256 4.651562 4.772732 2.479096 35 H 5.242392 5.040262 3.975196 4.724111 3.822871 36 O 5.206239 5.315659 4.886727 4.380209 2.674182 37 C 5.639384 5.965859 5.404920 4.469444 3.264777 38 H 4.957272 5.430461 4.813555 3.627002 2.893379 39 H 6.452528 6.809191 5.928290 5.066018 4.191225 40 H 6.192103 6.487035 6.250418 5.220455 3.749845 41 H 5.642629 5.822585 4.530858 4.381269 3.693485 42 H 3.396799 2.930578 2.522436 3.745540 3.072819 11 12 13 14 15 11 O 0.000000 12 C 1.432677 0.000000 13 C 2.351865 1.523171 0.000000 14 C 2.814852 2.493270 1.519928 0.000000 15 O 4.115381 3.641368 2.268676 1.421897 0.000000 16 C 4.570278 3.665937 2.295648 2.251338 1.426080 17 O 3.679804 2.527911 1.413470 2.287958 2.317730 18 C 5.702181 4.833563 3.390073 3.538276 2.414575 19 C 5.911892 5.297347 3.811792 3.974379 2.851789 20 C 7.181115 6.559591 5.116249 5.359987 4.213351 21 C 8.135267 7.325601 5.922185 6.222606 5.031551 22 C 7.995081 7.008129 5.669134 5.962331 4.803623 23 C 6.860427 5.828532 4.509178 4.735449 3.645900 24 H 7.043143 5.892088 4.723937 4.921640 3.974058 25 H 8.900162 7.831458 6.561730 6.875339 5.741132 26 O 9.358675 8.586616 7.203394 7.534092 6.338529 27 C 10.433308 9.539554 8.201728 8.560678 7.357455 28 H 10.718073 9.797809 8.426246 8.630260 7.358200 29 H 10.326921 9.335633 8.096186 8.611766 7.508296 30 H 11.295761 10.455752 9.116600 9.486806 8.279738 31 H 7.608107 7.146186 5.735021 5.968132 4.883474 32 H 5.292570 4.919710 3.459294 3.511972 2.551064 33 H 5.134137 4.132920 3.002733 2.756302 2.079591 34 H 3.135956 2.675917 2.151004 1.102680 2.069682 35 H 2.506956 2.108910 1.100872 2.151427 2.627656 36 O 2.362931 1.394483 2.391090 2.883952 4.043928 37 C 2.949852 2.362178 3.694196 4.244378 5.459766 38 H 2.690964 2.676352 4.108885 4.520696 5.862326 39 H 3.385268 2.649787 4.004029 4.871348 5.990652 40 H 3.902901 3.267989 4.412555 4.759850 5.902190 41 H 2.006217 1.097653 2.195321 3.468961 4.456975 42 H 2.810831 3.397835 2.728826 2.153050 2.768578 16 17 18 19 20 16 C 0.000000 17 O 1.457329 0.000000 18 C 1.504635 2.457867 0.000000 19 C 2.539805 3.284028 1.403064 0.000000 20 C 3.811970 4.500552 2.424705 1.386829 0.000000 21 C 4.313980 5.019440 2.810246 2.420010 1.404429 22 C 3.803425 4.530095 2.434625 2.795161 2.424065 23 C 2.506601 3.309161 1.394105 2.405413 2.779237 24 H 2.700542 3.400364 2.150577 3.394062 3.867085 25 H 4.655153 5.328251 3.407969 3.878874 3.415139 26 O 5.674881 6.335210 4.171053 3.625526 2.342956 27 C 6.531067 7.177040 5.059078 4.807375 3.649427 28 H 6.541363 7.347461 5.121782 5.047960 4.026857 29 H 6.520325 6.986429 5.116566 5.044180 4.024904 30 H 7.524636 8.152635 6.033630 5.626347 4.355232 31 H 4.697895 5.315780 3.416172 2.160630 1.085581 32 H 2.746990 3.357641 2.153777 1.085000 2.145074 33 H 1.099902 2.050459 2.154648 3.414333 4.562073 34 H 2.611124 2.634608 4.073146 4.774504 6.152850 35 H 2.799236 2.070480 3.487693 3.497579 4.705786 36 O 3.946774 2.937281 5.302883 6.049465 7.345604 37 C 5.341369 4.240048 6.661134 7.399833 8.663575 38 H 5.976795 4.930476 7.311935 7.914800 9.205328 39 H 5.685700 4.409264 6.863034 7.575506 8.751732 40 H 5.722105 4.757111 7.094519 7.977157 9.248788 41 H 4.264712 2.922524 5.230103 5.629158 6.770967 42 H 3.905776 3.895763 4.705189 4.473939 5.703271 21 22 23 24 25 21 C 0.000000 22 C 1.399366 0.000000 23 C 2.413883 1.397201 0.000000 24 H 3.395179 2.146627 1.087864 0.000000 25 H 2.168403 1.083869 2.149112 2.457955 0.000000 26 O 1.363959 2.447941 3.695368 4.585845 2.743517 27 C 2.389207 2.835183 4.230768 4.884124 2.550535 28 H 2.722245 2.828348 4.164601 4.683974 2.345979 29 H 2.718446 2.825127 4.161935 4.682700 2.347489 30 H 3.264436 3.901860 5.290593 5.972840 3.634528 31 H 2.145341 3.397576 3.864585 4.952373 4.301598 32 H 3.403170 3.879987 3.388238 4.290203 4.963643 33 H 4.812001 4.022655 2.635785 2.398749 4.689819 34 H 6.862547 6.403720 5.075930 5.029881 7.216948 35 H 5.677896 5.680259 4.709307 5.144052 6.645737 36 O 7.953795 7.412732 6.117962 5.937199 8.127920 37 C 9.244337 8.675862 7.403203 7.154620 9.337545 38 H 9.909556 9.446996 8.181850 8.018562 10.174509 39 H 9.271381 8.710218 7.518374 7.278776 9.328409 40 H 9.729416 9.031312 7.714492 7.323388 9.614542 41 H 7.484010 7.199075 6.124549 6.208165 7.981949 42 H 6.893081 7.053798 6.080885 6.557196 8.087009 26 27 28 29 30 26 O 0.000000 27 C 1.418833 0.000000 28 H 2.089187 1.098086 0.000000 29 H 2.089128 1.098042 1.789611 0.000000 30 H 2.013260 1.091498 1.785545 1.785698 0.000000 31 H 2.526047 3.943106 4.446166 4.448857 4.407639 32 H 4.487222 5.759838 6.036546 6.039529 6.500047 33 H 6.165148 6.842042 6.702020 6.790938 7.886235 34 H 8.209051 9.126218 9.103026 9.129577 10.103950 35 H 6.867759 7.976595 8.315878 7.917085 8.809861 36 O 9.268628 10.099782 10.239963 9.852715 11.081640 37 C 10.536481 11.329398 11.501637 11.006062 12.306863 38 H 11.194825 12.073363 12.271347 11.802567 13.025180 39 H 10.511206 11.258296 11.506684 10.846588 12.212368 40 H 11.044651 11.753930 11.841764 11.412499 12.767992 41 H 8.676848 9.594540 9.951383 9.295404 10.477143 42 H 8.041894 9.277700 9.486965 9.462968 10.054920 31 32 33 34 35 31 H 0.000000 32 H 2.492798 0.000000 33 H 5.525381 3.753285 0.000000 34 H 6.856813 4.463152 2.670897 0.000000 35 H 5.154091 2.957216 3.731524 3.056033 0.000000 36 O 8.057293 5.811073 4.039355 2.490377 3.302547 37 C 9.355909 7.150681 5.377639 3.802009 4.461011 38 H 9.813498 7.527095 6.107807 4.152365 4.733563 39 H 9.433772 7.389105 5.787333 4.576453 4.641327 40 H 10.013381 7.809936 5.547853 4.092158 5.303253 41 H 7.322110 5.313406 4.784531 3.724956 2.451330 42 H 5.938322 3.561384 4.688504 3.059528 2.421400 36 37 38 39 40 36 O 0.000000 37 C 1.423999 0.000000 38 H 2.091924 1.096311 0.000000 39 H 2.086271 1.099475 1.787191 0.000000 40 H 2.026798 1.091971 1.788466 1.786281 0.000000 41 H 2.060357 2.550727 2.903669 2.361514 3.550453 42 H 4.295764 5.394286 5.283560 5.953279 6.136559 41 42 41 H 0.000000 42 H 4.157060 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315608 -1.288202 -0.220559 2 8 0 -2.693360 -2.254596 -1.204102 3 1 0 -2.946709 -1.778043 -2.012707 4 6 0 -3.553701 -0.476030 0.270358 5 6 0 -4.604593 -1.365835 0.945403 6 8 0 -5.229428 -2.243035 0.028154 7 1 0 -4.510973 -2.710401 -0.435166 8 1 0 -4.133520 -1.905553 1.784097 9 1 0 -5.386009 -0.725140 1.365098 10 1 0 -4.016445 -0.006371 -0.611087 11 8 0 -3.204892 0.537538 1.229197 12 6 0 -2.230819 1.501268 0.810905 13 6 0 -0.991675 0.692846 0.448930 14 6 0 -1.307703 -0.262552 -0.690158 15 8 0 -0.002669 -0.709371 -1.035166 16 6 0 0.806713 0.462304 -0.959136 17 8 0 0.148795 1.374890 -0.032778 18 6 0 2.205653 0.121581 -0.522329 19 6 0 2.462187 -0.918475 0.383797 20 6 0 3.754720 -1.182303 0.811640 21 6 0 4.826830 -0.405379 0.343249 22 6 0 4.585806 0.631965 -0.564522 23 6 0 3.278008 0.880473 -0.988878 24 1 0 3.097915 1.686922 -1.696448 25 1 0 5.396218 1.241255 -0.947628 26 8 0 6.056588 -0.745653 0.825220 27 6 0 7.180661 0.001763 0.388281 28 1 0 7.320562 -0.077153 -0.697993 29 1 0 7.093271 1.060956 0.664268 30 1 0 8.044157 -0.432773 0.895153 31 1 0 3.966026 -1.989189 1.506455 32 1 0 1.640123 -1.534089 0.733731 33 1 0 0.817970 0.978929 -1.930092 34 1 0 -1.736064 0.306612 -1.531859 35 1 0 -0.736981 0.113628 1.349794 36 8 0 -2.639852 2.262736 -0.283371 37 6 0 -3.686946 3.181277 0.012688 38 1 0 -4.595541 2.663530 0.341762 39 1 0 -3.377004 3.890272 0.793782 40 1 0 -3.890695 3.729469 -0.909468 41 1 0 -2.082249 2.133405 1.695876 42 1 0 -1.902691 -1.874544 0.607184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6378594 0.1178642 0.1070015 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1903.4369829148 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000571 0.000035 0.000050 Ang= 0.07 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) = -1110.12503481 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024925 0.000022144 0.000069433 2 8 -0.000005787 -0.000026395 -0.000032576 3 1 0.000002461 0.000020230 0.000000090 4 6 0.000047742 -0.000015885 -0.000043050 5 6 -0.000021490 -0.000013096 -0.000060169 6 8 0.000036941 0.000015690 0.000041927 7 1 -0.000024165 -0.000000600 -0.000002878 8 1 0.000006827 0.000002731 0.000006138 9 1 -0.000012820 -0.000002316 0.000010521 10 1 -0.000005612 -0.000010579 -0.000002528 11 8 -0.000028445 0.000052441 0.000031683 12 6 0.000074523 -0.000021307 0.000004975 13 6 -0.000020381 0.000038773 -0.000026353 14 6 -0.000051219 -0.000029882 0.000014786 15 8 0.000025333 0.000009508 -0.000004129 16 6 0.000047751 0.000009707 -0.000021145 17 8 -0.000050131 -0.000008635 0.000032232 18 6 -0.000015927 -0.000059539 0.000008433 19 6 0.000034626 0.000000963 0.000013498 20 6 -0.000035592 0.000005680 -0.000008583 21 6 -0.000021372 -0.000031905 0.000016234 22 6 0.000041349 0.000030104 0.000001060 23 6 -0.000003146 0.000046531 -0.000028720 24 1 -0.000003550 -0.000007411 0.000002543 25 1 -0.000003927 -0.000006877 0.000002902 26 8 0.000008234 -0.000003381 -0.000024101 27 6 -0.000003225 0.000005639 0.000014101 28 1 0.000001841 -0.000004670 -0.000009463 29 1 -0.000005865 -0.000001519 0.000001149 30 1 0.000004217 0.000002038 0.000001564 31 1 0.000002893 0.000006653 0.000001289 32 1 0.000003111 0.000004763 0.000000420 33 1 -0.000006656 0.000001777 0.000008707 34 1 0.000006476 -0.000002576 -0.000010709 35 1 0.000017237 -0.000001093 -0.000003682 36 8 -0.000029536 -0.000017454 -0.000010582 37 6 0.000011244 -0.000001148 0.000002481 38 1 -0.000001490 0.000005527 -0.000004159 39 1 0.000000065 -0.000002894 0.000005760 40 1 -0.000005446 -0.000005028 -0.000003081 41 1 -0.000004128 -0.000005622 0.000008341 42 1 0.000011963 -0.000001086 -0.000004354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074523 RMS 0.000022387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037996 RMS 0.000009983 Search for a local minimum. Step number 20 out of a maximum of 243 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 17 18 19 20 DE= -3.59D-07 DEPred=-3.99D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.91D-02 DXMaxT set to 1.59D+00 ITU= 0 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00300 0.00355 0.00487 0.00624 Eigenvalues --- 0.01106 0.01187 0.01389 0.01437 0.01478 Eigenvalues --- 0.01870 0.01981 0.02015 0.02666 0.02682 Eigenvalues --- 0.02766 0.02813 0.02826 0.02828 0.02842 Eigenvalues --- 0.02848 0.03021 0.03333 0.04320 0.04574 Eigenvalues --- 0.04710 0.04792 0.05056 0.05288 0.05672 Eigenvalues --- 0.06054 0.06210 0.06416 0.06465 0.06884 Eigenvalues --- 0.07066 0.07744 0.07833 0.07953 0.08922 Eigenvalues --- 0.09791 0.10059 0.10131 0.10608 0.10659 Eigenvalues --- 0.11191 0.11656 0.14041 0.14739 0.15588 Eigenvalues --- 0.15835 0.15896 0.15986 0.15997 0.15998 Eigenvalues --- 0.16000 0.16003 0.16009 0.16028 0.16064 Eigenvalues --- 0.16143 0.16327 0.17170 0.18529 0.19218 Eigenvalues --- 0.19536 0.20606 0.21477 0.22021 0.22840 Eigenvalues --- 0.23649 0.23964 0.24686 0.24921 0.25120 Eigenvalues --- 0.25203 0.26636 0.27396 0.27639 0.29106 Eigenvalues --- 0.30514 0.31012 0.31309 0.31472 0.31517 Eigenvalues --- 0.31666 0.31803 0.31916 0.31935 0.31951 Eigenvalues --- 0.31972 0.32023 0.32044 0.32056 0.32104 Eigenvalues --- 0.32465 0.33253 0.33330 0.33494 0.33877 Eigenvalues --- 0.36325 0.36588 0.38169 0.39725 0.41537 Eigenvalues --- 0.42528 0.43034 0.43117 0.43307 0.44198 Eigenvalues --- 0.46688 0.49933 0.50271 0.50457 0.54727 Eigenvalues --- 0.55499 0.56013 0.56669 0.59110 0.59308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.51177714D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86792 -1.01468 0.20201 -0.05358 -0.01874 RFO-DIIS coefs: -0.00188 0.01894 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229366 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70169 -0.00003 -0.00007 -0.00004 -0.00011 2.70158 R2 2.94791 0.00002 0.00004 0.00005 0.00009 2.94800 R3 2.85865 -0.00000 -0.00001 -0.00001 -0.00002 2.85862 R4 2.06962 -0.00001 0.00001 -0.00001 -0.00000 2.06962 R5 1.83715 0.00001 -0.00000 0.00002 0.00002 1.83717 R6 2.89801 -0.00000 -0.00001 -0.00002 -0.00003 2.89798 R7 2.08012 -0.00001 -0.00003 -0.00001 -0.00005 2.08008 R8 2.71776 -0.00003 0.00007 -0.00016 -0.00009 2.71767 R9 2.67331 0.00004 0.00012 0.00001 0.00013 2.67344 R10 2.08437 -0.00001 -0.00001 -0.00002 -0.00003 2.08434 R11 2.06771 -0.00001 0.00000 -0.00004 -0.00004 2.06767 R12 1.84117 0.00002 0.00000 0.00003 0.00003 1.84120 R13 2.70737 -0.00003 -0.00023 0.00005 -0.00018 2.70719 R14 2.87838 0.00003 0.00016 -0.00001 0.00015 2.87853 R15 2.63519 -0.00003 0.00009 -0.00015 -0.00006 2.63514 R16 2.07426 -0.00001 0.00003 -0.00005 -0.00001 2.07425 R17 2.87225 0.00001 0.00001 0.00005 0.00006 2.87231 R18 2.67107 -0.00001 0.00001 -0.00003 -0.00002 2.67105 R19 2.08035 -0.00001 -0.00002 0.00000 -0.00002 2.08032 R20 2.68700 -0.00002 -0.00007 -0.00001 -0.00008 2.68691 R21 2.08376 0.00000 0.00000 0.00002 0.00003 2.08379 R22 2.69490 -0.00000 0.00007 -0.00005 0.00002 2.69492 R23 2.75395 -0.00004 -0.00033 0.00008 -0.00025 2.75371 R24 2.84335 -0.00000 0.00020 -0.00011 0.00009 2.84344 R25 2.07851 0.00000 0.00003 -0.00002 0.00001 2.07852 R26 2.65141 -0.00002 -0.00016 0.00003 -0.00013 2.65128 R27 2.63448 0.00004 0.00014 0.00000 0.00015 2.63462 R28 2.62073 0.00003 0.00011 0.00002 0.00013 2.62086 R29 2.05035 -0.00000 -0.00002 0.00000 -0.00002 2.05033 R30 2.65399 -0.00001 -0.00014 0.00004 -0.00010 2.65389 R31 2.05145 -0.00001 0.00001 -0.00002 -0.00002 2.05143 R32 2.64442 0.00004 0.00011 0.00003 0.00014 2.64456 R33 2.57751 0.00000 0.00002 0.00001 0.00003 2.57754 R34 2.64033 -0.00001 -0.00013 0.00003 -0.00010 2.64022 R35 2.04822 -0.00001 0.00001 -0.00003 -0.00002 2.04819 R36 2.05577 -0.00001 0.00001 -0.00002 -0.00002 2.05575 R37 2.68121 -0.00000 -0.00003 0.00001 -0.00001 2.68119 R38 2.07508 -0.00001 0.00001 -0.00003 -0.00003 2.07506 R39 2.07500 -0.00001 0.00002 -0.00002 -0.00000 2.07499 R40 2.06263 -0.00000 0.00001 -0.00002 -0.00001 2.06262 R41 2.69097 0.00000 -0.00004 0.00003 -0.00000 2.69096 R42 2.07173 -0.00001 0.00001 -0.00003 -0.00002 2.07171 R43 2.07771 -0.00001 0.00002 -0.00003 -0.00001 2.07770 R44 2.06353 -0.00001 0.00001 -0.00003 -0.00002 2.06351 A1 1.93769 0.00001 0.00012 -0.00000 0.00012 1.93780 A2 2.00511 0.00000 0.00004 0.00003 0.00007 2.00519 A3 1.83141 -0.00000 0.00003 0.00003 0.00006 1.83148 A4 1.84783 -0.00001 -0.00008 -0.00006 -0.00013 1.84769 A5 1.91784 -0.00001 -0.00014 -0.00004 -0.00017 1.91767 A6 1.92454 0.00000 0.00001 0.00003 0.00004 1.92457 A7 1.88568 -0.00001 0.00007 -0.00006 0.00001 1.88570 A8 1.96093 -0.00002 -0.00002 -0.00006 -0.00008 1.96085 A9 1.87946 0.00001 0.00017 -0.00007 0.00010 1.87956 A10 1.96518 0.00000 -0.00011 -0.00003 -0.00014 1.96504 A11 1.88806 -0.00000 -0.00015 0.00007 -0.00008 1.88798 A12 1.85630 0.00002 0.00014 0.00001 0.00015 1.85646 A13 1.91254 -0.00001 -0.00004 0.00009 0.00005 1.91259 A14 1.95740 -0.00004 -0.00019 -0.00005 -0.00024 1.95717 A15 1.90281 0.00002 0.00010 0.00007 0.00017 1.90298 A16 1.89492 0.00001 0.00017 -0.00007 0.00010 1.89501 A17 1.95869 0.00001 -0.00007 0.00009 0.00001 1.95870 A18 1.87167 0.00001 -0.00002 -0.00004 -0.00005 1.87162 A19 1.87535 -0.00001 0.00003 -0.00001 0.00002 1.87537 A20 1.85467 -0.00002 -0.00005 -0.00007 -0.00013 1.85455 A21 2.03121 0.00002 0.00011 0.00004 0.00015 2.03136 A22 1.83950 -0.00001 0.00003 -0.00006 -0.00003 1.83947 A23 1.97904 0.00000 0.00009 0.00000 0.00010 1.97914 A24 1.81731 0.00000 0.00005 -0.00005 -0.00000 1.81731 A25 1.91980 0.00000 -0.00005 0.00000 -0.00005 1.91975 A26 1.96833 -0.00000 -0.00009 0.00006 -0.00004 1.96829 A27 1.93681 0.00000 -0.00002 0.00004 0.00002 1.93683 A28 1.92044 -0.00000 -0.00006 -0.00005 -0.00011 1.92033 A29 2.07292 0.00001 0.00009 0.00003 0.00011 2.07303 A30 1.84730 -0.00000 0.00001 -0.00009 -0.00007 1.84723 A31 1.78817 -0.00000 -0.00009 0.00002 -0.00006 1.78811 A32 1.90779 -0.00000 0.00008 0.00006 0.00013 1.90793 A33 1.92420 -0.00000 -0.00002 0.00004 0.00002 1.92421 A34 1.90930 0.00000 0.00005 0.00006 0.00010 1.90940 A35 2.06438 0.00001 0.00009 0.00003 0.00011 2.06449 A36 1.90508 0.00000 -0.00003 -0.00006 -0.00009 1.90499 A37 1.76047 -0.00000 0.00021 -0.00008 0.00015 1.76062 A38 1.90539 -0.00001 -0.00024 0.00002 -0.00021 1.90518 A39 1.91084 -0.00000 -0.00010 0.00004 -0.00007 1.91078 A40 1.82326 0.00000 -0.00000 0.00011 0.00016 1.82342 A41 1.86728 0.00000 0.00014 -0.00011 0.00007 1.86734 A42 1.93597 -0.00001 0.00020 -0.00026 -0.00008 1.93590 A43 1.92267 0.00000 -0.00029 0.00026 -0.00003 1.92263 A44 1.95736 -0.00001 -0.00007 -0.00006 -0.00014 1.95722 A45 1.84588 0.00001 0.00002 0.00015 0.00016 1.84604 A46 1.93170 0.00000 -0.00001 0.00005 0.00004 1.93174 A47 1.85326 0.00001 0.00000 0.00005 0.00011 1.85338 A48 2.12391 -0.00000 0.00026 -0.00009 0.00017 2.12408 A49 2.08834 -0.00001 -0.00028 0.00006 -0.00022 2.08812 A50 2.07032 0.00001 0.00003 0.00003 0.00006 2.07038 A51 2.10675 -0.00000 -0.00002 -0.00000 -0.00002 2.10673 A52 2.08329 -0.00000 -0.00006 0.00000 -0.00006 2.08323 A53 2.09290 0.00001 0.00008 -0.00000 0.00008 2.09298 A54 2.09826 -0.00000 0.00001 -0.00002 -0.00001 2.09825 A55 2.11796 0.00000 -0.00000 0.00000 -0.00000 2.11796 A56 2.06695 0.00000 -0.00000 0.00001 0.00001 2.06696 A57 2.08857 0.00001 0.00001 0.00000 0.00002 2.08859 A58 2.01796 -0.00000 0.00007 -0.00005 0.00002 2.01798 A59 2.17664 -0.00000 -0.00008 0.00004 -0.00004 2.17660 A60 2.08299 -0.00000 -0.00000 0.00001 0.00001 2.08299 A61 2.11440 -0.00000 -0.00009 0.00003 -0.00006 2.11434 A62 2.08578 0.00001 0.00009 -0.00003 0.00006 2.08584 A63 2.11943 -0.00001 -0.00003 -0.00002 -0.00005 2.11938 A64 2.08733 -0.00000 -0.00003 0.00001 -0.00002 2.08731 A65 2.07642 0.00001 0.00006 0.00001 0.00007 2.07649 A66 2.06469 0.00001 -0.00001 0.00008 0.00007 2.06476 A67 1.94736 0.00000 -0.00002 0.00006 0.00004 1.94739 A68 1.94732 0.00000 0.00003 -0.00001 0.00002 1.94734 A69 1.84838 0.00000 0.00001 -0.00001 0.00000 1.84838 A70 1.90509 -0.00000 0.00001 -0.00002 -0.00001 1.90508 A71 1.90708 -0.00000 0.00002 -0.00003 -0.00001 1.90708 A72 1.90738 -0.00000 -0.00005 0.00001 -0.00004 1.90734 A73 1.98752 0.00001 0.00001 0.00001 0.00002 1.98754 A74 1.94678 0.00000 0.00002 0.00000 0.00003 1.94681 A75 1.93518 0.00000 -0.00000 0.00002 0.00002 1.93520 A76 1.86027 -0.00000 0.00004 -0.00005 -0.00002 1.86026 A77 1.90173 -0.00000 -0.00004 0.00001 -0.00003 1.90170 A78 1.91339 0.00000 -0.00001 0.00001 0.00000 1.91339 A79 1.90585 0.00000 -0.00001 0.00001 -0.00000 1.90585 D1 1.21233 0.00001 0.00148 0.00008 0.00157 1.21390 D2 -0.88350 0.00001 0.00146 0.00014 0.00160 -0.88190 D3 -2.99987 0.00000 0.00140 0.00006 0.00146 -2.99841 D4 1.08005 -0.00001 -0.00029 0.00003 -0.00026 1.07978 D5 -0.99730 0.00000 -0.00019 0.00002 -0.00017 -0.99748 D6 -3.10760 0.00000 -0.00019 -0.00003 -0.00022 -3.10782 D7 -3.01615 0.00000 -0.00021 0.00002 -0.00019 -3.01634 D8 1.18969 0.00001 -0.00012 0.00002 -0.00010 1.18959 D9 -0.92061 0.00001 -0.00011 -0.00003 -0.00014 -0.92076 D10 -0.93806 -0.00000 -0.00031 0.00001 -0.00031 -0.93837 D11 -3.01541 0.00000 -0.00022 0.00000 -0.00022 -3.01563 D12 1.15748 0.00000 -0.00022 -0.00004 -0.00026 1.15722 D13 -3.13668 -0.00000 0.00032 -0.00002 0.00029 -3.13639 D14 -1.13643 0.00000 0.00069 -0.00006 0.00063 -1.13580 D15 1.06268 0.00001 0.00060 -0.00005 0.00055 1.06323 D16 1.00171 -0.00001 0.00019 0.00001 0.00020 1.00190 D17 3.00195 -0.00000 0.00056 -0.00003 0.00054 3.00249 D18 -1.08211 -0.00000 0.00047 -0.00002 0.00045 -1.08166 D19 -1.07196 0.00000 0.00039 0.00007 0.00046 -1.07150 D20 0.92829 0.00001 0.00076 0.00003 0.00079 0.92908 D21 3.12741 0.00001 0.00067 0.00004 0.00071 3.12811 D22 -1.18829 -0.00000 -0.00045 -0.00015 -0.00059 -1.18888 D23 0.99185 -0.00000 -0.00060 -0.00002 -0.00062 0.99124 D24 3.02991 0.00001 -0.00042 -0.00002 -0.00045 3.02947 D25 0.88402 -0.00000 -0.00035 -0.00022 -0.00057 0.88344 D26 3.06416 -0.00000 -0.00051 -0.00009 -0.00060 3.06356 D27 -1.18097 0.00000 -0.00033 -0.00010 -0.00043 -1.18140 D28 2.93732 -0.00000 -0.00040 -0.00008 -0.00048 2.93684 D29 -1.16573 -0.00000 -0.00056 0.00005 -0.00051 -1.16623 D30 0.87233 0.00000 -0.00038 0.00004 -0.00033 0.87200 D31 0.99263 0.00001 0.00009 0.00013 0.00022 0.99286 D32 -3.13563 -0.00000 0.00011 0.00004 0.00015 -3.13548 D33 -1.09863 0.00000 -0.00002 0.00017 0.00016 -1.09848 D34 0.91538 0.00001 0.00069 0.00009 0.00078 0.91616 D35 -1.23360 0.00001 0.00076 -0.00004 0.00072 -1.23288 D36 2.99408 0.00001 0.00078 -0.00005 0.00073 2.99480 D37 -1.01851 -0.00001 0.00004 -0.00013 -0.00009 -1.01861 D38 1.08231 -0.00001 0.00005 -0.00017 -0.00011 1.08219 D39 -3.09380 -0.00001 0.00011 -0.00015 -0.00004 -3.09384 D40 1.06818 -0.00001 -0.00017 -0.00001 -0.00018 1.06800 D41 3.11933 -0.00001 -0.00028 -0.00001 -0.00027 3.11905 D42 -0.99114 -0.00000 -0.00023 -0.00000 -0.00024 -0.99138 D43 -1.07115 -0.00001 -0.00027 0.00002 -0.00025 -1.07140 D44 0.97999 -0.00001 -0.00038 0.00003 -0.00035 0.97965 D45 -3.13047 -0.00000 -0.00034 0.00003 -0.00031 -3.13078 D46 3.03975 -0.00001 -0.00014 -0.00007 -0.00021 3.03954 D47 -1.19229 -0.00001 -0.00025 -0.00007 -0.00031 -1.19259 D48 0.98043 -0.00000 -0.00020 -0.00007 -0.00027 0.98016 D49 1.22125 0.00000 -0.00028 0.00001 -0.00027 1.22097 D50 -3.00727 -0.00001 -0.00021 -0.00006 -0.00028 -3.00755 D51 -0.81691 -0.00000 -0.00039 0.00004 -0.00035 -0.81725 D52 -1.14043 0.00000 0.00001 -0.00002 -0.00001 -1.14044 D53 2.95440 -0.00000 -0.00023 -0.00003 -0.00027 2.95413 D54 0.94320 0.00000 -0.00013 -0.00005 -0.00018 0.94301 D55 2.92198 -0.00001 0.00000 -0.00004 -0.00004 2.92195 D56 0.73363 -0.00001 -0.00025 -0.00005 -0.00029 0.73333 D57 -1.27757 -0.00001 -0.00015 -0.00006 -0.00021 -1.27779 D58 0.88112 -0.00000 0.00004 -0.00012 -0.00008 0.88104 D59 -1.30723 -0.00001 -0.00021 -0.00014 -0.00034 -1.30757 D60 2.96475 -0.00000 -0.00011 -0.00015 -0.00026 2.96450 D61 -2.58902 0.00001 -0.00017 0.00011 -0.00007 -2.58909 D62 -0.46962 0.00001 -0.00027 0.00008 -0.00020 -0.46982 D63 1.55945 0.00001 -0.00024 0.00017 -0.00007 1.55939 D64 -2.78917 0.00000 0.00046 -0.00009 0.00035 -2.78881 D65 -0.70943 0.00001 0.00072 -0.00006 0.00064 -0.70879 D66 1.29769 -0.00000 0.00052 -0.00006 0.00045 1.29814 D67 0.43874 0.00000 -0.00092 0.00012 -0.00079 0.43795 D68 2.57859 -0.00001 -0.00080 -0.00018 -0.00097 2.57762 D69 -1.55968 -0.00001 -0.00088 -0.00012 -0.00100 -1.56068 D70 0.04223 -0.00001 0.00074 -0.00011 0.00064 0.04287 D71 -2.08422 0.00001 0.00044 0.00033 0.00077 -2.08345 D72 2.09178 -0.00000 0.00049 0.00021 0.00071 2.09249 D73 -0.59446 0.00001 0.00354 0.00010 0.00363 -0.59083 D74 2.58519 0.00000 0.00327 0.00026 0.00352 2.58871 D75 1.49224 -0.00000 0.00381 -0.00026 0.00356 1.49581 D76 -1.61129 -0.00000 0.00354 -0.00010 0.00345 -1.60784 D77 -2.73414 0.00001 0.00378 -0.00008 0.00370 -2.73044 D78 0.44551 0.00000 0.00351 0.00008 0.00359 0.44910 D79 -3.09859 -0.00000 -0.00029 0.00018 -0.00011 -3.09869 D80 0.06667 -0.00000 -0.00028 0.00019 -0.00010 0.06657 D81 0.00533 -0.00000 -0.00003 0.00003 -0.00000 0.00533 D82 -3.11261 0.00000 -0.00002 0.00003 0.00001 -3.11260 D83 3.09494 0.00000 0.00034 -0.00028 0.00006 3.09500 D84 -0.04324 -0.00000 0.00019 -0.00014 0.00005 -0.04320 D85 -0.00976 -0.00000 0.00007 -0.00012 -0.00005 -0.00981 D86 3.13524 -0.00000 -0.00008 0.00002 -0.00006 3.13518 D87 0.00292 0.00000 -0.00001 0.00007 0.00006 0.00298 D88 -3.13324 0.00000 0.00007 0.00000 0.00007 -3.13317 D89 3.12073 -0.00000 -0.00002 0.00007 0.00005 3.12078 D90 -0.01544 -0.00000 0.00006 0.00000 0.00006 -0.01537 D91 -0.00693 -0.00000 0.00001 -0.00007 -0.00007 -0.00699 D92 3.14090 -0.00000 -0.00002 -0.00008 -0.00009 3.14081 D93 3.12939 -0.00000 -0.00007 -0.00001 -0.00008 3.12931 D94 -0.00596 -0.00000 -0.00009 -0.00001 -0.00011 -0.00607 D95 0.00260 0.00000 0.00003 -0.00002 0.00001 0.00262 D96 -3.13286 0.00000 -0.00008 0.00008 -0.00000 -3.13286 D97 3.13736 0.00000 0.00006 -0.00002 0.00004 3.13740 D98 0.00189 0.00000 -0.00005 0.00008 0.00003 0.00192 D99 3.14071 -0.00001 -0.00058 -0.00037 -0.00094 3.13977 D100 0.00571 -0.00001 -0.00060 -0.00037 -0.00097 0.00474 D101 0.00583 -0.00000 -0.00007 0.00012 0.00005 0.00587 D102 -3.13915 0.00000 0.00008 -0.00002 0.00006 -3.13909 D103 3.14139 -0.00000 0.00004 0.00002 0.00006 3.14145 D104 -0.00358 0.00000 0.00019 -0.00012 0.00007 -0.00352 D105 -1.07284 0.00000 0.00078 0.00011 0.00088 -1.07195 D106 1.06335 0.00001 0.00079 0.00012 0.00091 1.06427 D107 3.13702 0.00000 0.00076 0.00011 0.00087 3.13789 D108 -1.08257 -0.00000 -0.00021 -0.00010 -0.00031 -1.08288 D109 1.04029 -0.00000 -0.00024 -0.00008 -0.00032 1.03996 D110 3.11265 -0.00000 -0.00024 -0.00008 -0.00032 3.11233 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013136 0.001800 NO RMS Displacement 0.002294 0.001200 NO Predicted change in Energy=-1.073672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023994 0.032962 0.061778 2 8 0 -0.131214 0.121514 1.484615 3 1 0 0.518856 0.774119 1.795528 4 6 0 1.318414 -0.642171 -0.357483 5 6 0 1.432814 -2.082042 0.157737 6 8 0 1.556095 -2.136113 1.566041 7 1 0 0.815774 -1.614147 1.924903 8 1 0 0.570702 -2.664604 -0.208271 9 1 0 2.336210 -2.532530 -0.264325 10 1 0 2.139538 -0.054501 0.080699 11 8 0 1.481295 -0.708350 -1.784828 12 6 0 1.418694 0.536396 -2.491213 13 6 0 0.051587 1.120920 -2.160093 14 6 0 -0.063724 1.359894 -0.663473 15 8 0 -1.261425 2.123958 -0.605292 16 6 0 -1.171964 3.012179 -1.717403 17 8 0 -0.298201 2.380489 -2.697676 18 6 0 -2.535820 3.307335 -2.280294 19 6 0 -3.557135 2.345405 -2.280866 20 6 0 -4.790828 2.622655 -2.850619 21 6 0 -5.032108 3.874471 -3.439696 22 6 0 -4.023811 4.844919 -3.441779 23 6 0 -2.788775 4.550388 -2.858722 24 1 0 -2.010093 5.310042 -2.861646 25 1 0 -4.186769 5.821615 -3.882525 26 8 0 -6.276113 4.045842 -3.972157 27 6 0 -6.581994 5.290832 -4.580023 28 1 0 -6.513767 6.118535 -3.861680 29 1 0 -5.920595 5.497590 -5.431781 30 1 0 -7.610698 5.205729 -4.934823 31 1 0 -5.590914 1.888945 -2.850028 32 1 0 -3.382372 1.383689 -1.809952 33 1 0 -0.664901 3.941870 -1.420156 34 1 0 0.784688 1.980109 -0.329608 35 1 0 -0.682612 0.359378 -2.464886 36 8 0 2.422017 1.432510 -2.124031 37 6 0 3.724207 1.046978 -2.552320 38 1 0 4.029885 0.094398 -2.103956 39 1 0 3.765653 0.956023 -3.647239 40 1 0 4.404805 1.838436 -2.231756 41 1 0 1.514269 0.250516 -3.546659 42 1 0 -0.867917 -0.593324 -0.246458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429616 0.000000 3 H 1.962113 0.972188 0.000000 4 C 1.560015 2.465353 2.698264 0.000000 5 C 2.569969 3.010390 3.416919 1.533547 0.000000 6 O 3.076422 2.819667 3.098060 2.447100 1.414723 7 H 2.624769 2.025626 2.410127 2.531140 1.929388 8 H 2.775509 3.334816 3.980290 2.161382 1.102986 9 H 3.501236 4.023794 4.298802 2.148963 1.094166 10 H 2.165382 2.675495 2.500771 1.100729 2.148562 11 O 2.495074 3.738732 3.992863 1.438131 2.379693 12 C 2.975326 4.287372 4.386613 2.439648 3.724695 13 C 2.475091 3.783666 3.998193 2.821833 4.187970 14 C 1.512719 2.480408 2.594074 2.451979 3.841997 15 O 2.519619 3.107228 3.279543 3.790573 5.052878 16 C 3.655005 4.437570 4.495384 4.626623 6.020973 17 O 3.633271 4.756302 4.841166 4.150472 5.573507 18 C 4.745112 5.486905 5.688634 5.843879 7.123162 19 C 4.828919 5.555310 5.974917 6.032909 7.102722 20 C 6.157213 6.838272 7.293594 7.361906 8.361705 21 C 7.217944 7.896347 8.236076 8.380288 9.498252 22 C 7.171358 7.856986 8.039690 8.255932 9.524393 23 C 6.048179 6.748491 6.845632 7.077278 8.420806 24 H 6.351266 7.024315 6.975633 7.264891 8.695585 25 H 8.148296 8.817305 8.936465 9.193122 10.505771 26 O 8.453687 9.106948 9.494312 9.629132 10.678696 27 C 9.602024 10.252524 10.557955 10.744618 11.876144 28 H 9.723419 10.260805 10.489260 10.923809 12.105921 29 H 9.737107 10.500269 10.770873 10.763290 11.948479 30 H 10.453785 11.090587 11.446678 11.613743 12.681912 31 H 6.550869 7.191750 7.755856 7.769050 8.610932 32 H 4.075112 4.797634 5.347022 5.320824 6.250529 33 H 4.229238 4.828834 4.666536 5.106491 6.570972 34 H 2.144419 2.754026 2.457902 2.676190 4.142299 35 H 2.631417 3.994894 4.445971 3.073817 4.160975 36 O 3.566437 4.610860 4.406637 2.939887 4.305469 37 C 4.680893 5.658410 5.408560 3.668566 4.731349 38 H 4.596533 5.494845 5.291060 3.308289 4.073932 39 H 5.382404 6.497530 6.340228 4.400647 5.399057 40 H 5.304177 6.110213 5.696700 4.380881 5.469237 41 H 3.928664 5.295089 5.459301 3.317543 4.378357 42 H 1.095194 2.012545 2.821834 2.189694 2.770022 6 7 8 9 10 6 O 0.000000 7 H 0.974322 0.000000 8 H 2.097257 2.390387 0.000000 9 H 2.028784 2.819196 1.771328 0.000000 10 H 2.622929 2.754257 3.058985 2.509652 0.000000 11 O 3.643134 3.876272 2.672384 2.523974 2.083505 12 C 4.860298 4.948781 4.022103 3.901176 2.735600 13 C 5.172609 4.975115 4.290603 4.707562 3.280594 14 C 4.451585 4.039570 4.099547 4.590204 2.721886 15 O 5.549892 4.968910 5.142435 5.894244 4.096683 16 C 6.687916 6.214531 6.127008 6.720307 4.858368 17 O 6.482082 6.210176 5.692546 6.082686 4.426184 18 C 7.821073 7.289571 7.043281 7.867963 6.223761 19 C 7.812030 7.244921 6.814314 7.911523 6.617296 20 C 9.079438 8.496475 7.980170 9.168398 7.986849 21 C 10.226873 9.648916 9.197450 10.267656 8.902949 22 C 10.244433 9.692388 9.378595 10.245625 8.625487 23 C 9.119524 8.595193 8.388509 9.119435 7.357544 24 H 9.368422 8.879244 8.791808 9.335008 7.392912 25 H 11.224651 10.679055 10.399499 11.199659 9.500423 26 O 11.411910 10.821537 10.299310 11.454043 10.201060 27 C 12.615946 12.029953 11.556912 12.623970 11.240997 28 H 12.756255 12.124401 11.860886 12.888133 11.337037 29 H 12.772776 12.250562 11.663764 12.623797 11.232937 30 H 13.423635 12.828561 12.297062 13.440059 12.161109 31 H 9.315712 8.724521 8.104270 9.437934 8.492704 32 H 6.940806 6.368720 5.880548 7.101262 6.011193 33 H 7.126856 6.652154 6.829413 7.229141 5.107683 34 H 4.596937 4.242931 4.651222 4.772357 2.478629 35 H 5.242867 5.040854 3.975874 4.724287 3.823065 36 O 5.205913 5.315638 4.887110 4.380344 2.674291 37 C 5.638589 5.965408 5.405091 4.469267 3.264541 38 H 4.956177 5.429671 4.813695 3.626779 2.892801 39 H 6.451491 6.808548 5.928166 5.065316 4.190815 40 H 6.191563 6.486854 6.250776 5.220653 3.749946 41 H 5.642468 5.822615 4.531343 4.381170 3.693470 42 H 3.397232 2.931161 2.522158 3.745300 3.072808 11 12 13 14 15 11 O 0.000000 12 C 1.432582 0.000000 13 C 2.351833 1.523250 0.000000 14 C 2.814632 2.493261 1.519960 0.000000 15 O 4.115311 3.641441 2.268809 1.421853 0.000000 16 C 4.570193 3.666033 2.295629 2.251447 1.426090 17 O 3.679786 2.528049 1.413457 2.287919 2.317689 18 C 5.701616 4.833299 3.389622 3.538064 2.414559 19 C 5.912465 5.298645 3.812719 3.973803 2.850767 20 C 7.181297 6.560474 5.116739 5.359449 4.212705 21 C 8.134203 7.324972 5.921434 6.222166 5.031520 22 C 7.993152 7.006269 5.667429 5.962103 4.804172 23 C 6.858650 5.826662 4.507437 4.735427 3.646685 24 H 7.040623 5.889100 4.721382 4.921787 3.975270 25 H 8.897625 7.828825 6.559495 6.875227 5.742000 26 O 9.357570 8.586004 7.202675 7.533624 6.338495 27 C 10.431679 9.538281 8.200526 8.560343 7.357719 28 H 10.716375 9.796040 8.424692 8.629962 7.358520 29 H 10.324821 9.334107 8.094822 8.611633 7.508945 30 H 11.294385 10.454847 9.115668 9.486395 8.279820 31 H 7.608990 7.147919 5.736174 5.967474 4.882473 32 H 5.294574 4.922628 3.461751 3.511183 2.549044 33 H 5.134559 4.133496 3.003102 2.756915 2.079579 34 H 3.135400 2.675595 2.150887 1.102694 2.069607 35 H 2.506993 2.108914 1.100860 2.151545 2.628090 36 O 2.362901 1.394454 2.391093 2.883992 4.043812 37 C 2.949726 2.362164 3.694245 4.244300 5.459609 38 H 2.691015 2.676499 4.108984 4.520410 5.862002 39 H 3.384820 2.649660 4.004133 4.871355 5.990745 40 H 3.902919 3.267947 4.412535 4.759859 5.901954 41 H 2.006131 1.097646 2.195360 3.468940 4.457118 42 H 2.810447 3.397615 2.728758 2.153066 2.768976 16 17 18 19 20 16 C 0.000000 17 O 1.457199 0.000000 18 C 1.504681 2.457680 0.000000 19 C 2.539905 3.285668 1.402995 0.000000 20 C 3.812097 4.501748 2.424689 1.386898 0.000000 21 C 4.313995 5.019209 2.810215 2.420016 1.404376 22 C 3.803345 4.528496 2.434611 2.795188 2.424096 23 C 2.506546 3.307168 1.394183 2.405462 2.779288 24 H 2.700357 3.397020 2.150627 3.394072 3.867126 25 H 4.655075 5.325991 3.407988 3.878890 3.415123 26 O 5.674919 6.335072 4.171041 3.625575 2.342943 27 C 6.531100 7.176307 5.059104 4.807435 3.649422 28 H 6.540812 7.345826 5.121297 5.047490 4.026405 29 H 6.520994 6.985912 5.117205 5.044847 4.025422 30 H 7.524676 8.152265 6.033640 5.626395 4.355209 31 H 4.698043 5.317672 3.416142 2.160684 1.085572 32 H 2.747080 3.360621 2.153668 1.084988 2.145174 33 H 1.099906 2.050473 2.154718 3.413875 4.561779 34 H 2.611443 2.634520 4.073387 4.774126 6.152621 35 H 2.799205 2.070471 3.486962 3.498721 4.706235 36 O 3.946822 2.937230 5.302786 6.050474 7.346395 37 C 5.341497 4.240182 6.661168 7.401185 8.664731 38 H 5.976797 4.930623 7.311809 7.915883 9.206224 39 H 5.686133 4.409726 6.863364 7.577637 8.753607 40 H 5.722113 4.757012 7.094526 7.978215 9.249738 41 H 4.264834 2.922773 5.229823 5.631157 6.772426 42 H 3.905865 3.895717 4.704628 4.472900 5.702053 21 22 23 24 25 21 C 0.000000 22 C 1.399441 0.000000 23 C 2.413905 1.397146 0.000000 24 H 3.395229 2.146615 1.087855 0.000000 25 H 2.168425 1.083858 2.149087 2.458011 0.000000 26 O 1.363976 2.447997 3.695380 4.585888 2.743495 27 C 2.389261 2.835267 4.230797 4.884206 2.550557 28 H 2.721986 2.828126 4.164202 4.683675 2.345958 29 H 2.718883 2.825576 4.162466 4.683246 2.347624 30 H 3.264472 3.901939 5.290615 5.972916 3.634548 31 H 2.145294 3.397611 3.864627 4.952406 4.301578 32 H 3.403188 3.880002 3.388253 4.290159 4.963648 33 H 4.812024 4.023025 2.636400 2.399860 4.690443 34 H 6.862680 6.404249 5.076652 5.030952 7.217740 35 H 5.676640 5.677852 4.706973 5.140885 6.642654 36 O 7.953498 7.411457 6.116640 5.934891 8.126044 37 C 9.244199 8.674519 7.401804 7.152034 9.335424 38 H 9.909232 9.445594 8.180443 8.016132 10.172400 39 H 9.271516 8.708701 7.516764 7.275567 9.325790 40 H 9.729331 9.030208 7.713323 7.321183 9.612798 41 H 7.483284 7.196518 6.121956 6.203965 7.978207 42 H 6.891912 7.052959 6.080411 6.556944 8.086235 26 27 28 29 30 26 O 0.000000 27 C 1.418825 0.000000 28 H 2.089196 1.098072 0.000000 29 H 2.089130 1.098039 1.789592 0.000000 30 H 2.013251 1.091493 1.785527 1.785665 0.000000 31 H 2.526040 3.943090 4.445731 4.449321 4.407602 32 H 4.487307 5.759916 6.036057 6.040232 6.500119 33 H 6.165162 6.842254 6.701354 6.792328 7.886337 34 H 8.209161 9.126605 9.103271 9.130480 10.104214 35 H 6.866523 7.974694 8.313921 7.914553 8.808296 36 O 9.268362 10.099048 10.238481 9.852170 11.081205 37 C 10.536391 11.328710 11.500053 11.005519 12.306568 38 H 11.194538 12.072523 12.269817 11.801735 13.024695 39 H 10.511404 11.257640 11.504955 10.845913 12.212258 40 H 11.044620 11.753431 11.840232 11.412425 12.767832 41 H 8.676151 9.592815 9.948982 9.293152 10.475980 42 H 8.040602 9.276516 9.486543 9.461308 10.053600 31 32 33 34 35 31 H 0.000000 32 H 2.492929 0.000000 33 H 5.524910 3.752450 0.000000 34 H 6.856320 4.462233 2.671912 0.000000 35 H 5.155515 2.960887 3.731759 3.056002 0.000000 36 O 8.058689 5.813086 4.039974 2.490113 3.302502 37 C 9.357832 7.153178 5.378333 3.801573 4.460997 38 H 9.815131 7.529294 6.108326 4.151568 4.733721 39 H 9.436696 7.392752 5.788349 4.576196 4.641229 40 H 10.014949 7.811839 5.548427 4.091880 5.303185 41 H 7.324846 5.317643 4.785070 3.724674 2.451198 42 H 5.936912 3.560278 4.689005 3.059506 2.421446 36 37 38 39 40 36 O 0.000000 37 C 1.423996 0.000000 38 H 2.091934 1.096303 0.000000 39 H 2.086279 1.099471 1.787160 0.000000 40 H 2.026777 1.091961 1.788454 1.786269 0.000000 41 H 2.060337 2.550861 2.904151 2.361480 3.550445 42 H 4.295690 5.393997 5.283155 5.952795 6.136486 41 42 41 H 0.000000 42 H 4.156706 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315271 -1.288247 -0.220142 2 8 0 -2.693094 -2.255018 -1.203201 3 1 0 -2.945389 -1.778867 -2.012384 4 6 0 -3.553314 -0.476016 0.270955 5 6 0 -4.603961 -1.365848 0.946313 6 8 0 -5.229313 -2.242570 0.028852 7 1 0 -4.511025 -2.710274 -0.434418 8 1 0 -4.132665 -1.906005 1.784578 9 1 0 -5.385140 -0.725257 1.366553 10 1 0 -4.016378 -0.006518 -0.610378 11 8 0 -3.204138 0.537633 1.229503 12 6 0 -2.230430 1.501444 0.810871 13 6 0 -0.991226 0.693140 0.448507 14 6 0 -1.307734 -0.262502 -0.690286 15 8 0 -0.002919 -0.709068 -1.036268 16 6 0 0.806628 0.462503 -0.960195 17 8 0 0.148934 1.375150 -0.033942 18 6 0 2.205454 0.121492 -0.523085 19 6 0 2.462159 -0.921243 0.379799 20 6 0 3.754648 -1.185310 0.807849 21 6 0 4.826371 -0.405860 0.342942 22 6 0 4.585135 0.634283 -0.561683 23 6 0 3.277521 0.882953 -0.986331 24 1 0 3.097216 1.691492 -1.691443 25 1 0 5.395336 1.245550 -0.942045 26 8 0 6.056067 -0.746494 0.824862 27 6 0 7.179971 0.002644 0.390471 28 1 0 7.320142 -0.072821 -0.696000 29 1 0 7.092208 1.060940 0.669750 30 1 0 8.043509 -0.433168 0.896167 31 1 0 3.966130 -1.994309 1.500137 32 1 0 1.640327 -1.538697 0.726990 33 1 0 0.818139 0.979000 -1.931221 34 1 0 -1.736745 0.306652 -1.531682 35 1 0 -0.736069 0.114230 1.349424 36 8 0 -2.639823 2.262830 -0.283291 37 6 0 -3.687184 3.181014 0.012915 38 1 0 -4.595686 2.662968 0.341749 39 1 0 -3.377533 3.889870 0.794245 40 1 0 -3.890959 3.729405 -0.909105 41 1 0 -2.081631 2.133605 1.695777 42 1 0 -1.902105 -1.874165 0.607773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6377426 0.1178890 0.1070106 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1903.4720211793 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000156 -0.000008 -0.000008 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1110.12503503 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012361 0.000008310 0.000027543 2 8 0.000000303 -0.000004996 -0.000009866 3 1 -0.000001123 0.000004196 0.000000487 4 6 0.000015106 -0.000008139 -0.000027228 5 6 -0.000002946 -0.000000843 -0.000010604 6 8 0.000005552 0.000007552 0.000012331 7 1 -0.000004990 -0.000003306 -0.000001137 8 1 0.000000837 0.000003144 0.000003910 9 1 -0.000002305 -0.000002687 0.000001602 10 1 -0.000001128 -0.000002673 0.000001977 11 8 -0.000010423 -0.000002302 0.000019542 12 6 0.000022063 0.000024453 -0.000006123 13 6 -0.000016378 0.000012226 -0.000007765 14 6 -0.000008248 0.000002481 0.000004015 15 8 0.000006319 0.000000124 0.000000555 16 6 -0.000001104 -0.000015454 0.000003309 17 8 0.000009159 -0.000006112 0.000002323 18 6 -0.000002717 0.000012461 0.000004151 19 6 0.000001372 -0.000004873 -0.000002121 20 6 -0.000002616 -0.000004305 0.000001988 21 6 -0.000004991 0.000005794 0.000003072 22 6 -0.000000789 0.000000937 -0.000005912 23 6 -0.000000673 0.000001260 -0.000003423 24 1 -0.000001360 -0.000001319 0.000000367 25 1 -0.000002623 0.000002407 -0.000000770 26 8 0.000004631 -0.000003088 -0.000007768 27 6 0.000002389 0.000000131 0.000002975 28 1 0.000002535 -0.000000902 -0.000001127 29 1 -0.000000376 -0.000000011 -0.000000040 30 1 0.000000763 -0.000000032 0.000000114 31 1 0.000000595 0.000001195 0.000000774 32 1 -0.000002245 0.000002528 0.000001418 33 1 0.000003890 -0.000004996 -0.000004490 34 1 0.000001796 -0.000003766 -0.000002383 35 1 0.000003313 -0.000000258 0.000001996 36 8 -0.000010807 -0.000012583 -0.000003867 37 6 0.000010409 0.000000403 -0.000000631 38 1 -0.000001603 0.000001126 -0.000000266 39 1 -0.000001984 -0.000001399 0.000002003 40 1 -0.000000297 -0.000001266 -0.000001016 41 1 -0.000000699 -0.000004827 0.000001229 42 1 0.000003754 -0.000000592 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027543 RMS 0.000007057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013141 RMS 0.000003349 Search for a local minimum. Step number 21 out of a maximum of 243 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 17 18 19 20 21 DE= -2.21D-07 DEPred=-1.07D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.01D-02 DXMaxT set to 1.59D+00 ITU= 0 0 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00042 0.00302 0.00348 0.00482 0.00599 Eigenvalues --- 0.01102 0.01162 0.01378 0.01412 0.01479 Eigenvalues --- 0.01869 0.01893 0.02030 0.02489 0.02672 Eigenvalues --- 0.02783 0.02813 0.02827 0.02829 0.02842 Eigenvalues --- 0.02850 0.02985 0.03282 0.04284 0.04573 Eigenvalues --- 0.04715 0.04794 0.05055 0.05325 0.05673 Eigenvalues --- 0.05963 0.06181 0.06416 0.06481 0.06868 Eigenvalues --- 0.07079 0.07751 0.07912 0.07948 0.08927 Eigenvalues --- 0.09789 0.10060 0.10128 0.10608 0.10659 Eigenvalues --- 0.11106 0.11646 0.13975 0.14738 0.15617 Eigenvalues --- 0.15821 0.15900 0.15966 0.15989 0.15998 Eigenvalues --- 0.16002 0.16003 0.16010 0.16026 0.16059 Eigenvalues --- 0.16100 0.16320 0.17187 0.18533 0.18955 Eigenvalues --- 0.19446 0.20660 0.21386 0.22023 0.22863 Eigenvalues --- 0.23351 0.23901 0.24096 0.24909 0.25167 Eigenvalues --- 0.25263 0.26792 0.27294 0.27568 0.28921 Eigenvalues --- 0.30727 0.30964 0.31291 0.31464 0.31530 Eigenvalues --- 0.31630 0.31817 0.31870 0.31937 0.31964 Eigenvalues --- 0.31992 0.32021 0.32041 0.32055 0.32141 Eigenvalues --- 0.32481 0.33239 0.33308 0.33505 0.33885 Eigenvalues --- 0.36025 0.36624 0.37825 0.39700 0.41011 Eigenvalues --- 0.42024 0.42774 0.43046 0.43168 0.43992 Eigenvalues --- 0.46701 0.49957 0.50268 0.50439 0.55071 Eigenvalues --- 0.55191 0.56018 0.56655 0.59082 0.59309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.49934463D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17440 -0.17216 0.03014 -0.03238 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084671 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70158 -0.00001 -0.00002 -0.00003 -0.00005 2.70154 R2 2.94800 0.00001 -0.00001 0.00008 0.00007 2.94807 R3 2.85862 0.00000 -0.00001 -0.00000 -0.00001 2.85861 R4 2.06962 -0.00000 0.00001 -0.00001 -0.00000 2.06961 R5 1.83717 0.00000 -0.00001 0.00001 0.00001 1.83717 R6 2.89798 -0.00000 -0.00001 0.00000 -0.00001 2.89798 R7 2.08008 -0.00000 -0.00001 -0.00000 -0.00001 2.08007 R8 2.71767 -0.00001 0.00004 -0.00011 -0.00007 2.71761 R9 2.67344 0.00001 0.00002 0.00003 0.00005 2.67349 R10 2.08434 -0.00000 -0.00000 -0.00001 -0.00002 2.08433 R11 2.06767 -0.00000 -0.00000 -0.00000 -0.00000 2.06767 R12 1.84120 0.00000 -0.00001 0.00001 0.00001 1.84121 R13 2.70719 0.00001 -0.00006 0.00007 0.00001 2.70720 R14 2.87853 0.00001 0.00002 0.00007 0.00008 2.87861 R15 2.63514 -0.00001 0.00004 -0.00008 -0.00004 2.63510 R16 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 R17 2.87231 0.00000 0.00000 0.00004 0.00005 2.87235 R18 2.67105 -0.00001 0.00002 -0.00007 -0.00004 2.67100 R19 2.08032 -0.00000 -0.00000 -0.00001 -0.00001 2.08031 R20 2.68691 -0.00001 -0.00001 -0.00002 -0.00004 2.68688 R21 2.08379 -0.00000 0.00001 -0.00001 0.00001 2.08380 R22 2.69492 -0.00000 0.00000 -0.00004 -0.00004 2.69488 R23 2.75371 0.00000 -0.00005 0.00004 -0.00000 2.75371 R24 2.84344 0.00001 -0.00003 0.00004 0.00001 2.84345 R25 2.07852 -0.00000 0.00002 -0.00002 0.00000 2.07852 R26 2.65128 0.00000 -0.00003 0.00003 0.00000 2.65128 R27 2.63462 0.00000 0.00002 -0.00000 0.00001 2.63464 R28 2.62086 0.00000 0.00001 -0.00001 0.00000 2.62086 R29 2.05033 -0.00000 0.00000 -0.00001 -0.00000 2.05033 R30 2.65389 0.00000 -0.00002 0.00002 0.00000 2.65389 R31 2.05143 -0.00000 0.00000 -0.00001 -0.00000 2.05143 R32 2.64456 -0.00000 0.00002 -0.00002 0.00000 2.64457 R33 2.57754 -0.00001 0.00001 -0.00002 -0.00002 2.57753 R34 2.64022 0.00000 -0.00002 0.00002 -0.00000 2.64022 R35 2.04819 0.00000 -0.00000 0.00001 0.00001 2.04820 R36 2.05575 -0.00000 0.00000 -0.00001 -0.00001 2.05574 R37 2.68119 -0.00000 -0.00000 -0.00001 -0.00001 2.68118 R38 2.07506 -0.00000 0.00000 -0.00001 -0.00000 2.07505 R39 2.07499 -0.00000 0.00000 -0.00001 -0.00000 2.07499 R40 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R41 2.69096 0.00001 -0.00002 0.00003 0.00001 2.69098 R42 2.07171 -0.00000 0.00000 -0.00001 -0.00001 2.07170 R43 2.07770 -0.00000 0.00001 -0.00001 -0.00001 2.07769 R44 2.06351 -0.00000 0.00000 -0.00001 -0.00000 2.06350 A1 1.93780 0.00000 0.00001 0.00005 0.00006 1.93787 A2 2.00519 0.00000 0.00001 0.00002 0.00004 2.00522 A3 1.83148 -0.00000 0.00002 0.00000 0.00002 1.83149 A4 1.84769 -0.00000 -0.00002 -0.00003 -0.00006 1.84764 A5 1.91767 -0.00000 -0.00002 -0.00006 -0.00008 1.91760 A6 1.92457 0.00000 -0.00000 0.00002 0.00001 1.92459 A7 1.88570 0.00000 0.00002 -0.00001 0.00001 1.88571 A8 1.96085 -0.00001 0.00001 -0.00006 -0.00005 1.96080 A9 1.87956 0.00000 0.00003 -0.00002 0.00001 1.87957 A10 1.96504 0.00000 -0.00003 0.00001 -0.00001 1.96503 A11 1.88798 -0.00000 -0.00002 -0.00004 -0.00006 1.88792 A12 1.85646 0.00001 0.00002 0.00007 0.00008 1.85654 A13 1.91259 -0.00000 -0.00001 0.00004 0.00003 1.91262 A14 1.95717 -0.00001 -0.00003 -0.00004 -0.00007 1.95709 A15 1.90298 0.00000 0.00003 -0.00000 0.00003 1.90302 A16 1.89501 0.00000 0.00002 0.00003 0.00005 1.89506 A17 1.95870 0.00000 -0.00001 -0.00001 -0.00002 1.95868 A18 1.87162 0.00000 -0.00002 0.00002 0.00000 1.87162 A19 1.87537 -0.00000 0.00001 0.00000 0.00001 1.87538 A20 1.85455 -0.00000 -0.00001 -0.00003 -0.00004 1.85451 A21 2.03136 0.00000 -0.00000 0.00004 0.00004 2.03140 A22 1.83947 -0.00001 0.00004 -0.00010 -0.00006 1.83941 A23 1.97914 0.00000 0.00001 0.00002 0.00003 1.97917 A24 1.81731 0.00000 0.00003 -0.00008 -0.00004 1.81727 A25 1.91975 0.00001 -0.00003 0.00007 0.00004 1.91980 A26 1.96829 -0.00000 -0.00001 0.00001 -0.00000 1.96829 A27 1.93683 -0.00000 -0.00003 0.00006 0.00003 1.93686 A28 1.92033 -0.00000 -0.00005 -0.00001 -0.00006 1.92027 A29 2.07303 -0.00000 0.00005 -0.00002 0.00003 2.07306 A30 1.84723 0.00000 -0.00001 -0.00003 -0.00005 1.84718 A31 1.78811 0.00000 0.00003 0.00001 0.00004 1.78816 A32 1.90793 -0.00000 0.00004 -0.00001 0.00003 1.90795 A33 1.92421 0.00000 -0.00005 0.00006 0.00001 1.92422 A34 1.90940 0.00000 -0.00002 0.00007 0.00005 1.90945 A35 2.06449 -0.00000 0.00005 0.00001 0.00006 2.06455 A36 1.90499 -0.00000 -0.00001 -0.00004 -0.00005 1.90494 A37 1.76062 0.00000 0.00000 0.00002 0.00002 1.76063 A38 1.90518 -0.00000 -0.00000 -0.00008 -0.00008 1.90510 A39 1.91078 0.00000 -0.00003 0.00002 -0.00001 1.91077 A40 1.82342 -0.00000 -0.00013 0.00003 -0.00011 1.82331 A41 1.86734 0.00000 -0.00002 0.00002 -0.00000 1.86734 A42 1.93590 0.00000 0.00001 0.00005 0.00006 1.93596 A43 1.92263 -0.00000 -0.00005 0.00001 -0.00003 1.92260 A44 1.95722 0.00000 -0.00003 0.00005 0.00002 1.95724 A45 1.84604 -0.00001 0.00011 -0.00014 -0.00003 1.84601 A46 1.93174 -0.00000 -0.00001 -0.00000 -0.00002 1.93172 A47 1.85338 -0.00000 0.00007 -0.00001 0.00005 1.85342 A48 2.12408 -0.00000 -0.00001 -0.00004 -0.00004 2.12404 A49 2.08812 0.00001 -0.00001 0.00004 0.00004 2.08816 A50 2.07038 -0.00000 0.00001 -0.00001 0.00000 2.07038 A51 2.10673 0.00000 -0.00001 0.00001 0.00000 2.10673 A52 2.08323 0.00000 -0.00001 0.00001 0.00000 2.08323 A53 2.09298 -0.00000 0.00001 -0.00001 -0.00000 2.09298 A54 2.09825 -0.00000 -0.00000 -0.00001 -0.00001 2.09824 A55 2.11796 0.00000 -0.00001 0.00002 0.00001 2.11797 A56 2.06696 0.00000 0.00001 -0.00001 0.00000 2.06696 A57 2.08859 0.00000 0.00000 0.00002 0.00002 2.08861 A58 2.01798 0.00000 0.00000 0.00001 0.00002 2.01800 A59 2.17660 -0.00001 -0.00001 -0.00003 -0.00003 2.17656 A60 2.08299 -0.00000 -0.00000 -0.00001 -0.00001 2.08298 A61 2.11434 -0.00000 -0.00001 -0.00001 -0.00002 2.11432 A62 2.08584 0.00000 0.00001 0.00002 0.00003 2.08587 A63 2.11938 0.00000 -0.00001 0.00001 0.00000 2.11938 A64 2.08731 -0.00000 -0.00001 -0.00001 -0.00001 2.08730 A65 2.07649 -0.00000 0.00001 -0.00000 0.00001 2.07650 A66 2.06476 -0.00001 0.00002 -0.00007 -0.00005 2.06471 A67 1.94739 -0.00000 0.00000 -0.00002 -0.00001 1.94738 A68 1.94734 0.00000 0.00000 0.00000 0.00001 1.94734 A69 1.84838 0.00000 -0.00000 0.00001 0.00000 1.84839 A70 1.90508 -0.00000 0.00000 -0.00001 -0.00001 1.90508 A71 1.90708 0.00000 0.00000 0.00001 0.00001 1.90709 A72 1.90734 0.00000 -0.00001 0.00001 -0.00000 1.90734 A73 1.98754 0.00001 -0.00001 0.00005 0.00004 1.98758 A74 1.94681 -0.00000 0.00001 -0.00002 -0.00001 1.94680 A75 1.93520 -0.00000 0.00001 -0.00003 -0.00002 1.93518 A76 1.86026 0.00000 0.00000 0.00001 0.00001 1.86027 A77 1.90170 0.00000 -0.00001 0.00001 -0.00000 1.90169 A78 1.91339 0.00000 -0.00001 0.00002 0.00001 1.91340 A79 1.90585 0.00000 -0.00001 0.00002 0.00001 1.90586 D1 1.21390 0.00000 0.00031 0.00002 0.00033 1.21423 D2 -0.88190 0.00000 0.00032 0.00001 0.00034 -0.88157 D3 -2.99841 0.00000 0.00031 -0.00002 0.00028 -2.99813 D4 1.07978 -0.00000 -0.00007 -0.00003 -0.00010 1.07968 D5 -0.99748 0.00000 -0.00007 0.00006 -0.00001 -0.99748 D6 -3.10782 0.00000 -0.00006 0.00002 -0.00004 -3.10786 D7 -3.01634 -0.00000 -0.00007 0.00001 -0.00006 -3.01640 D8 1.18959 0.00000 -0.00006 0.00010 0.00004 1.18963 D9 -0.92076 0.00000 -0.00005 0.00006 0.00001 -0.92075 D10 -0.93837 -0.00000 -0.00009 -0.00003 -0.00011 -0.93848 D11 -3.01563 0.00000 -0.00009 0.00007 -0.00002 -3.01564 D12 1.15722 0.00000 -0.00008 0.00003 -0.00005 1.15717 D13 -3.13639 -0.00000 0.00011 -0.00003 0.00008 -3.13631 D14 -1.13580 0.00000 0.00013 0.00005 0.00018 -1.13562 D15 1.06323 0.00000 0.00013 0.00005 0.00017 1.06340 D16 1.00190 -0.00000 0.00010 -0.00008 0.00002 1.00192 D17 3.00249 -0.00000 0.00012 -0.00000 0.00012 3.00261 D18 -1.08166 -0.00000 0.00012 -0.00001 0.00011 -1.08155 D19 -1.07150 0.00000 0.00014 -0.00000 0.00013 -1.07137 D20 0.92908 0.00000 0.00016 0.00008 0.00023 0.92932 D21 3.12811 0.00000 0.00015 0.00008 0.00023 3.12834 D22 -1.18888 0.00000 -0.00016 0.00003 -0.00013 -1.18901 D23 0.99124 -0.00000 -0.00018 -0.00000 -0.00018 0.99106 D24 3.02947 0.00000 -0.00014 0.00002 -0.00012 3.02935 D25 0.88344 -0.00000 -0.00014 -0.00005 -0.00019 0.88326 D26 3.06356 -0.00000 -0.00015 -0.00009 -0.00024 3.06332 D27 -1.18140 -0.00000 -0.00011 -0.00007 -0.00018 -1.18157 D28 2.93684 0.00000 -0.00015 0.00001 -0.00014 2.93670 D29 -1.16623 -0.00000 -0.00016 -0.00003 -0.00019 -1.16642 D30 0.87200 0.00000 -0.00012 -0.00001 -0.00013 0.87187 D31 0.99286 0.00000 -0.00001 0.00009 0.00009 0.99294 D32 -3.13548 -0.00000 0.00000 0.00007 0.00008 -3.13540 D33 -1.09848 0.00000 -0.00002 0.00008 0.00007 -1.09841 D34 0.91616 0.00000 0.00028 0.00003 0.00031 0.91647 D35 -1.23288 0.00000 0.00027 0.00006 0.00034 -1.23254 D36 2.99480 0.00000 0.00028 0.00006 0.00034 2.99514 D37 -1.01861 -0.00000 0.00002 -0.00011 -0.00009 -1.01870 D38 1.08219 -0.00000 0.00001 -0.00008 -0.00006 1.08213 D39 -3.09384 -0.00000 -0.00000 -0.00004 -0.00004 -3.09388 D40 1.06800 -0.00000 -0.00000 0.00001 0.00000 1.06801 D41 3.11905 -0.00000 0.00003 0.00001 0.00004 3.11909 D42 -0.99138 0.00000 -0.00001 0.00004 0.00003 -0.99135 D43 -1.07140 -0.00000 -0.00002 -0.00000 -0.00002 -1.07142 D44 0.97965 0.00000 0.00002 -0.00000 0.00002 0.97966 D45 -3.13078 0.00000 -0.00003 0.00004 0.00001 -3.13077 D46 3.03954 -0.00000 0.00005 -0.00014 -0.00008 3.03946 D47 -1.19259 -0.00000 0.00009 -0.00014 -0.00005 -1.19264 D48 0.98016 -0.00000 0.00004 -0.00010 -0.00005 0.98011 D49 1.22097 0.00000 -0.00006 0.00001 -0.00005 1.22092 D50 -3.00755 -0.00000 -0.00003 -0.00005 -0.00008 -3.00763 D51 -0.81725 0.00000 -0.00008 0.00005 -0.00004 -0.81729 D52 -1.14044 -0.00000 -0.00005 0.00000 -0.00004 -1.14048 D53 2.95413 -0.00000 -0.00009 -0.00006 -0.00015 2.95398 D54 0.94301 -0.00000 -0.00006 -0.00006 -0.00012 0.94289 D55 2.92195 0.00000 -0.00010 0.00002 -0.00008 2.92187 D56 0.73333 0.00000 -0.00014 -0.00004 -0.00018 0.73315 D57 -1.27779 -0.00000 -0.00011 -0.00004 -0.00015 -1.27794 D58 0.88104 -0.00000 -0.00007 -0.00005 -0.00012 0.88092 D59 -1.30757 -0.00000 -0.00012 -0.00011 -0.00023 -1.30780 D60 2.96450 -0.00000 -0.00009 -0.00011 -0.00020 2.96430 D61 -2.58909 0.00000 0.00061 -0.00003 0.00058 -2.58851 D62 -0.46982 -0.00000 0.00060 -0.00004 0.00056 -0.46926 D63 1.55939 -0.00000 0.00064 -0.00002 0.00062 1.56001 D64 -2.78881 0.00000 -0.00038 0.00002 -0.00036 -2.78917 D65 -0.70879 0.00000 -0.00037 0.00012 -0.00025 -0.70904 D66 1.29814 0.00000 -0.00039 0.00005 -0.00034 1.29780 D67 0.43795 -0.00000 0.00075 -0.00014 0.00061 0.43856 D68 2.57762 0.00000 0.00070 -0.00004 0.00066 2.57828 D69 -1.56068 0.00000 0.00066 0.00000 0.00066 -1.56002 D70 0.04287 0.00000 -0.00085 0.00012 -0.00073 0.04213 D71 -2.08345 -0.00000 -0.00083 0.00001 -0.00081 -2.08426 D72 2.09249 -0.00000 -0.00086 0.00008 -0.00079 2.09170 D73 -0.59083 -0.00000 -0.00055 -0.00012 -0.00067 -0.59150 D74 2.58871 -0.00000 -0.00052 -0.00006 -0.00057 2.58814 D75 1.49581 0.00000 -0.00060 -0.00002 -0.00062 1.49519 D76 -1.60784 0.00000 -0.00056 0.00004 -0.00053 -1.60836 D77 -2.73044 -0.00000 -0.00049 -0.00017 -0.00066 -2.73110 D78 0.44910 -0.00000 -0.00046 -0.00011 -0.00056 0.44853 D79 -3.09869 0.00000 -0.00000 0.00010 0.00009 -3.09860 D80 0.06657 0.00000 -0.00001 0.00014 0.00013 0.06670 D81 0.00533 0.00000 -0.00003 0.00004 0.00000 0.00533 D82 -3.11260 0.00000 -0.00004 0.00008 0.00004 -3.11256 D83 3.09500 -0.00000 -0.00002 -0.00008 -0.00010 3.09490 D84 -0.04320 -0.00000 -0.00003 -0.00009 -0.00012 -0.04332 D85 -0.00981 -0.00000 0.00001 -0.00002 -0.00001 -0.00982 D86 3.13518 -0.00000 0.00000 -0.00003 -0.00003 3.13515 D87 0.00298 0.00000 0.00002 -0.00000 0.00002 0.00301 D88 -3.13317 -0.00000 0.00003 -0.00001 0.00001 -3.13315 D89 3.12078 -0.00000 0.00003 -0.00004 -0.00001 3.12076 D90 -0.01537 -0.00000 0.00003 -0.00005 -0.00002 -0.01540 D91 -0.00699 -0.00000 0.00001 -0.00005 -0.00004 -0.00703 D92 3.14081 -0.00000 0.00000 -0.00010 -0.00010 3.14071 D93 3.12931 -0.00000 0.00001 -0.00004 -0.00003 3.12928 D94 -0.00607 -0.00000 -0.00000 -0.00009 -0.00009 -0.00616 D95 0.00262 0.00000 -0.00004 0.00007 0.00003 0.00265 D96 -3.13286 0.00000 -0.00005 0.00009 0.00003 -3.13283 D97 3.13740 0.00000 -0.00003 0.00012 0.00010 3.13750 D98 0.00192 0.00000 -0.00004 0.00014 0.00009 0.00202 D99 3.13977 -0.00000 -0.00020 -0.00013 -0.00034 3.13944 D100 0.00474 -0.00000 -0.00022 -0.00018 -0.00040 0.00435 D101 0.00587 0.00000 0.00003 -0.00004 -0.00001 0.00586 D102 -3.13909 -0.00000 0.00003 -0.00002 0.00001 -3.13908 D103 3.14145 -0.00000 0.00004 -0.00005 -0.00001 3.14144 D104 -0.00352 -0.00000 0.00005 -0.00004 0.00001 -0.00350 D105 -1.07195 0.00000 0.00022 0.00010 0.00032 -1.07163 D106 1.06427 0.00000 0.00023 0.00008 0.00031 1.06457 D107 3.13789 0.00000 0.00022 0.00009 0.00031 3.13820 D108 -1.08288 0.00000 -0.00007 -0.00005 -0.00012 -1.08301 D109 1.03996 -0.00000 -0.00007 -0.00008 -0.00015 1.03982 D110 3.11233 -0.00000 -0.00007 -0.00007 -0.00014 3.11219 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003336 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-1.732234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023911 0.032626 0.061845 2 8 0 -0.131309 0.121528 1.484622 3 1 0 0.518264 0.774692 1.795405 4 6 0 1.318810 -0.642114 -0.357193 5 6 0 1.433734 -2.081754 0.158546 6 8 0 1.557171 -2.135165 1.566887 7 1 0 0.816530 -1.613521 1.925563 8 1 0 0.571767 -2.664744 -0.207097 9 1 0 2.337227 -2.532146 -0.263405 10 1 0 2.139690 -0.054023 0.080872 11 8 0 1.481741 -0.708620 -1.784480 12 6 0 1.418782 0.535892 -2.491254 13 6 0 0.051376 1.119983 -2.160399 14 6 0 -0.064069 1.359312 -0.663821 15 8 0 -1.261942 2.123089 -0.605871 16 6 0 -1.172363 3.011221 -1.718017 17 8 0 -0.298922 2.379218 -2.698374 18 6 0 -2.536181 3.306881 -2.280750 19 6 0 -3.557586 2.345048 -2.281852 20 6 0 -4.791222 2.622692 -2.851541 21 6 0 -5.032327 3.874816 -3.440040 22 6 0 -4.023951 4.845186 -3.441575 23 6 0 -2.788981 4.550250 -2.858584 24 1 0 -2.010229 5.309828 -2.861062 25 1 0 -4.186823 5.822112 -3.881852 26 8 0 -6.276231 4.046556 -3.972599 27 6 0 -6.581983 5.292038 -4.579507 28 1 0 -6.513587 6.119181 -3.860540 29 1 0 -5.920610 5.499355 -5.431149 30 1 0 -7.610719 5.207343 -4.934309 31 1 0 -5.591386 1.889070 -2.851350 32 1 0 -3.382956 1.383097 -1.811372 33 1 0 -0.664924 3.940737 -1.420860 34 1 0 0.784192 1.979848 -0.330159 35 1 0 -0.682451 0.358024 -2.465022 36 8 0 2.421744 1.432470 -2.124293 37 6 0 3.724142 1.047277 -2.552282 38 1 0 4.030164 0.095036 -2.103439 39 1 0 3.765702 0.955808 -3.647150 40 1 0 4.404387 1.839167 -2.232045 41 1 0 1.514524 0.249675 -3.546594 42 1 0 -0.867523 -0.594111 -0.246317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429591 0.000000 3 H 1.962103 0.972191 0.000000 4 C 1.560053 2.465416 2.698498 0.000000 5 C 2.569957 3.010363 3.417115 1.533544 0.000000 6 O 3.076408 2.819644 3.098196 2.447060 1.414749 7 H 2.624802 2.025641 2.410283 2.531185 1.929387 8 H 2.775421 3.334597 3.980276 2.161396 1.102977 9 H 3.501259 4.023835 4.299128 2.148998 1.094164 10 H 2.165419 2.675587 2.501083 1.100725 2.148511 11 O 2.495065 3.738730 3.993005 1.438095 2.379737 12 C 2.975392 4.287432 4.386731 2.439653 3.724746 13 C 2.475154 3.783711 3.998200 2.821866 4.188023 14 C 1.512713 2.480411 2.593971 2.451954 3.841957 15 O 2.519644 3.107208 3.279243 3.790576 5.052891 16 C 3.654981 4.437456 4.494933 4.626515 6.020932 17 O 3.633310 4.756334 4.841110 4.150498 5.573541 18 C 4.745524 5.487067 5.688291 5.844278 7.123747 19 C 4.829811 5.556055 5.975165 6.033795 7.103900 20 C 6.158208 6.839073 7.293823 7.362962 8.363164 21 C 7.218716 7.896800 8.235880 8.381142 9.499499 22 C 7.171821 7.857037 8.039067 8.256450 9.525214 23 C 6.048426 6.748351 6.844876 7.077538 8.421275 24 H 6.351197 7.023799 6.974483 7.264810 8.695653 25 H 8.148665 8.817194 8.935634 9.193554 10.506502 26 O 8.454577 9.107533 9.494215 9.630131 10.680173 27 C 9.602702 10.252757 10.557435 10.745447 11.877444 28 H 9.723537 10.260413 10.488098 10.924055 12.106539 29 H 9.738028 10.500710 10.770544 10.764379 11.950074 30 H 10.454613 11.090977 11.446302 11.614759 12.683463 31 H 6.552089 7.192864 7.756416 7.770361 8.612736 32 H 4.076260 4.798785 5.347758 5.321909 6.251901 33 H 4.228788 4.828346 4.665633 5.105791 6.570333 34 H 2.144382 2.754074 2.457873 2.676048 4.142143 35 H 2.631467 3.994918 4.445961 3.073802 4.160993 36 O 3.566510 4.610956 4.406807 2.939899 4.305495 37 C 4.680927 5.658454 5.408728 3.668525 4.731320 38 H 4.596507 5.494792 5.291159 3.308203 4.073873 39 H 5.382386 6.497523 6.340352 4.400506 5.398905 40 H 5.304276 6.110355 5.696965 4.380937 5.469307 41 H 3.928705 5.295122 5.459408 3.317509 4.378372 42 H 1.095191 2.012535 2.821818 2.189669 2.769979 6 7 8 9 10 6 O 0.000000 7 H 0.974325 0.000000 8 H 2.097258 2.390234 0.000000 9 H 2.028805 2.819215 1.771327 0.000000 10 H 2.622732 2.754210 3.058950 2.509710 0.000000 11 O 3.643128 3.876309 2.672566 2.524039 2.083491 12 C 4.860268 4.948834 4.022298 3.901245 2.735606 13 C 5.172627 4.975198 4.290729 4.707627 3.280646 14 C 4.451500 4.039567 4.099501 4.590207 2.721881 15 O 5.549865 4.968950 5.142456 5.894278 4.096649 16 C 6.687768 6.214468 6.127108 6.720271 4.858129 17 O 6.482067 6.210233 5.692636 6.082751 4.426251 18 C 7.821490 7.290000 7.044124 7.868546 6.223881 19 C 7.813184 7.246068 6.815730 7.912646 6.617927 20 C 9.080848 8.497830 7.981962 9.169819 7.987577 21 C 10.227936 9.649905 9.199111 10.268909 8.903394 22 C 10.244946 9.692849 9.379847 10.246481 8.625564 23 C 9.119683 8.595339 8.389348 9.119940 7.357413 24 H 9.368083 8.878913 8.792270 9.335135 7.392407 25 H 11.224994 10.679338 10.400708 11.200447 9.500364 26 O 11.413227 10.822756 10.301244 11.455527 10.201622 27 C 12.616946 12.030822 11.558741 12.625328 11.241311 28 H 12.756501 12.124533 11.862008 12.888823 11.336771 29 H 12.774021 12.251664 11.665942 12.625469 11.233468 30 H 13.424909 12.829675 12.299162 13.441677 12.161599 31 H 9.317572 8.726307 8.106402 9.439678 8.493708 32 H 6.942309 6.370250 5.882053 7.102522 6.012114 33 H 7.126073 6.651544 6.828982 7.228473 5.106776 34 H 4.596696 4.242833 4.651075 4.772260 2.478498 35 H 5.242918 5.040949 3.975979 4.724262 3.823066 36 O 5.205797 5.315648 4.887251 4.380438 2.674317 37 C 5.638374 5.965329 5.405225 4.469313 3.264483 38 H 4.955884 5.429500 4.813835 3.626824 2.892633 39 H 6.451194 6.808392 5.928202 5.065185 4.190683 40 H 6.191433 6.486869 6.250968 5.220830 3.750014 41 H 5.642426 5.822645 4.531541 4.381176 3.693450 42 H 3.397307 2.931262 2.522026 3.745223 3.072797 11 12 13 14 15 11 O 0.000000 12 C 1.432587 0.000000 13 C 2.351818 1.523295 0.000000 14 C 2.814560 2.493267 1.519984 0.000000 15 O 4.115276 3.641448 2.268829 1.421834 0.000000 16 C 4.570110 3.665949 2.295652 2.251321 1.426069 17 O 3.679770 2.528093 1.413435 2.287962 2.317667 18 C 5.702125 4.833676 3.390053 3.538194 2.414594 19 C 5.913298 5.299164 3.813154 3.974212 2.850993 20 C 7.182362 6.561150 5.117281 5.359871 4.212891 21 C 8.135223 7.325668 5.922045 6.222438 5.031586 22 C 7.993959 7.006887 5.668054 5.962206 4.804136 23 C 6.859190 5.827116 4.507974 4.735422 3.646598 24 H 7.040923 5.889425 4.721857 4.921583 3.975062 25 H 8.898430 7.829476 6.560164 6.875275 5.741930 26 O 9.358723 8.586755 7.203298 7.533939 6.338586 27 C 10.432820 9.539076 8.201194 8.560498 7.357639 28 H 10.717004 9.796455 8.425034 8.629695 7.358084 29 H 10.326275 9.335182 8.095759 8.611994 7.509039 30 H 11.295702 10.455758 9.116402 9.486640 8.279793 31 H 7.610212 7.148652 5.736695 5.968011 4.882727 32 H 5.295402 4.923077 3.462035 3.511758 2.549415 33 H 5.133898 4.132861 3.002775 2.756427 2.079539 34 H 3.135202 2.675452 2.150852 1.102698 2.069589 35 H 2.506909 2.108911 1.100854 2.151580 2.628252 36 O 2.362911 1.394433 2.391149 2.884025 4.043774 37 C 2.949755 2.362185 3.694329 4.244313 5.459571 38 H 2.691107 2.676578 4.109077 4.520358 5.861919 39 H 3.384721 2.649615 4.004198 4.871367 5.990754 40 H 3.902998 3.267958 4.412603 4.759904 5.901893 41 H 2.006103 1.097647 2.195398 3.468952 4.457162 42 H 2.810356 3.397623 2.728774 2.153069 2.769119 16 17 18 19 20 16 C 0.000000 17 O 1.457198 0.000000 18 C 1.504687 2.457701 0.000000 19 C 2.539880 3.285354 1.402995 0.000000 20 C 3.812083 4.501499 2.424691 1.386899 0.000000 21 C 4.313987 5.019163 2.810205 2.420010 1.404378 22 C 3.803371 4.528707 2.434617 2.795201 2.424114 23 C 2.506583 3.307483 1.394191 2.405471 2.779298 24 H 2.700400 3.397574 2.150624 3.394071 3.867132 25 H 4.655133 5.326342 3.408011 3.878907 3.415133 26 O 5.674903 6.334973 4.171024 3.625573 2.342949 27 C 6.531021 7.176352 5.059017 4.807385 3.649398 28 H 6.540527 7.345748 5.120989 5.047205 4.026172 29 H 6.521044 6.986178 5.117257 5.044958 4.025554 30 H 7.524621 8.152305 6.033579 5.626380 4.355216 31 H 4.698024 5.317313 3.416146 2.160691 1.085570 32 H 2.747039 3.360103 2.153668 1.084987 2.145172 33 H 1.099907 2.050449 2.154713 3.413946 4.561845 34 H 2.611127 2.634592 4.073168 4.774255 6.152711 35 H 2.799551 2.070452 3.487984 3.499746 4.707454 36 O 3.946532 2.937333 5.302727 6.050621 7.346591 37 C 5.341239 4.240337 6.661169 7.401412 8.665039 38 H 5.976535 4.930763 7.311926 7.916333 9.206821 39 H 5.686015 4.409926 6.863550 7.577901 8.753996 40 H 5.721720 4.757125 7.094226 7.978184 9.249698 41 H 4.264878 2.922844 5.230399 5.631737 6.773237 42 H 3.906053 3.895713 4.705430 4.474203 5.703545 21 22 23 24 25 21 C 0.000000 22 C 1.399444 0.000000 23 C 2.413898 1.397145 0.000000 24 H 3.395225 2.146617 1.087851 0.000000 25 H 2.168418 1.083862 2.149110 2.458051 0.000000 26 O 1.363968 2.447970 3.695354 4.585863 2.743439 27 C 2.389213 2.835153 4.230684 4.884087 2.550390 28 H 2.721787 2.827876 4.163910 4.683401 2.345748 29 H 2.718950 2.825537 4.162450 4.683199 2.347447 30 H 3.264441 3.901835 5.290516 5.972801 3.634373 31 H 2.145295 3.397623 3.864635 4.952410 4.301576 32 H 3.403182 3.880013 3.388262 4.290156 4.963663 33 H 4.812031 4.022982 2.636319 2.399674 4.690398 34 H 6.862518 6.403851 5.076167 5.030210 7.217237 35 H 5.678020 5.679252 4.708198 5.142004 6.644118 36 O 7.953579 7.411400 6.116485 5.934569 8.125954 37 C 9.244395 8.674555 7.401717 7.151761 9.335426 38 H 9.909691 9.445808 8.180459 8.015883 10.172562 39 H 9.271937 8.709088 7.517029 7.275768 9.326235 40 H 9.729064 9.029729 7.712787 7.320413 9.612212 41 H 7.484267 7.197531 6.122782 6.204755 7.979336 42 H 6.893241 7.053982 6.081151 6.557374 8.087199 26 27 28 29 30 26 O 0.000000 27 C 1.418819 0.000000 28 H 2.089179 1.098069 0.000000 29 H 2.089129 1.098039 1.789586 0.000000 30 H 2.013250 1.091492 1.785533 1.785662 0.000000 31 H 2.526056 3.943095 4.445532 4.449484 4.407648 32 H 4.487310 5.759876 6.035763 6.040369 6.500122 33 H 6.165171 6.842124 6.701083 6.792197 7.886234 34 H 8.209032 9.126231 9.102485 9.130246 10.103933 35 H 6.867928 7.976216 8.315080 7.916408 8.809891 36 O 9.268465 10.099081 10.238161 9.852397 11.081343 37 C 10.536623 11.328894 11.499863 11.005913 12.306879 38 H 11.195090 12.073003 12.269817 11.802466 13.025347 39 H 10.511853 11.258187 11.505205 10.846710 12.212915 40 H 11.044351 11.753009 11.839454 11.412134 12.767522 41 H 8.677191 9.594048 9.949886 9.294724 10.477322 42 H 8.042082 9.277841 9.487304 9.462901 10.055090 31 32 33 34 35 31 H 0.000000 32 H 2.492935 0.000000 33 H 5.525004 3.752561 0.000000 34 H 6.856576 4.462647 2.671076 0.000000 35 H 5.156646 2.961547 3.731811 3.055977 0.000000 36 O 8.058992 5.813338 4.039027 2.490004 3.302508 37 C 9.358264 7.153500 5.377372 3.801425 4.461025 38 H 9.815913 7.529857 6.107305 4.151310 4.733777 39 H 9.437128 7.392968 5.787626 4.576079 4.641211 40 H 10.015064 7.812021 5.547300 4.091794 5.303205 41 H 7.325635 5.317983 4.784629 3.724559 2.451170 42 H 5.938625 3.561762 4.688863 3.059486 2.421459 36 37 38 39 40 36 O 0.000000 37 C 1.424004 0.000000 38 H 2.091932 1.096299 0.000000 39 H 2.086270 1.099468 1.787151 0.000000 40 H 2.026792 1.091959 1.788455 1.786270 0.000000 41 H 2.060338 2.550929 2.904316 2.361470 3.550470 42 H 4.295708 5.393980 5.283102 5.952705 6.136529 41 42 41 H 0.000000 42 H 4.156675 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315590 -1.288388 -0.219751 2 8 0 -2.693098 -2.255308 -1.202748 3 1 0 -2.944668 -1.779325 -2.012260 4 6 0 -3.553715 -0.475801 0.270673 5 6 0 -4.604829 -1.365370 0.945643 6 8 0 -5.229985 -2.241946 0.027870 7 1 0 -4.511577 -2.709988 -0.434879 8 1 0 -4.134005 -1.905671 1.784069 9 1 0 -5.386051 -0.724636 1.365578 10 1 0 -4.016328 -0.006398 -0.610943 11 8 0 -3.204744 0.537924 1.229160 12 6 0 -2.230738 1.501551 0.810781 13 6 0 -0.991467 0.692941 0.449143 14 6 0 -1.307699 -0.262872 -0.689615 15 8 0 -0.002840 -0.709622 -1.035114 16 6 0 0.806605 0.462010 -0.959270 17 8 0 0.149047 1.374614 -0.032880 18 6 0 2.205618 0.121213 -0.522575 19 6 0 2.462627 -0.920974 0.380855 20 6 0 3.755263 -1.184799 0.808612 21 6 0 4.826822 -0.405623 0.342862 22 6 0 4.585296 0.633961 -0.562331 23 6 0 3.277535 0.882381 -0.986670 24 1 0 3.096980 1.690469 -1.692229 25 1 0 5.395395 1.244963 -0.943345 26 8 0 6.056676 -0.745879 0.824624 27 6 0 7.180416 0.002793 0.389023 28 1 0 7.319914 -0.073485 -0.697475 29 1 0 7.092957 1.061306 0.667574 30 1 0 8.044198 -0.432757 0.894525 31 1 0 3.966990 -1.993382 1.501308 32 1 0 1.640916 -1.538225 0.728689 33 1 0 0.817762 0.978488 -1.930312 34 1 0 -1.736349 0.306268 -1.531210 35 1 0 -0.736879 0.114180 1.350310 36 8 0 -2.639527 2.262805 -0.283673 37 6 0 -3.686948 3.181156 0.011843 38 1 0 -4.595704 2.663249 0.340182 39 1 0 -3.377656 3.890009 0.793312 40 1 0 -3.890106 3.729514 -0.910331 41 1 0 -2.082262 2.133809 1.695673 42 1 0 -1.902931 -1.874167 0.608512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6379037 0.1178724 0.1069969 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1903.4462291764 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000091 0.000005 0.000008 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) = -1110.12503502 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003515 -0.000001882 0.000002773 2 8 0.000002657 0.000002129 -0.000002440 3 1 -0.000001790 -0.000000079 0.000000041 4 6 0.000005372 0.000000299 -0.000004404 5 6 -0.000002135 0.000001003 0.000003165 6 8 0.000000237 0.000003607 -0.000000052 7 1 0.000000480 -0.000002548 -0.000000511 8 1 -0.000001027 -0.000000046 0.000001010 9 1 -0.000000630 -0.000000390 0.000001230 10 1 -0.000000034 0.000001049 0.000001562 11 8 -0.000001342 -0.000013562 0.000008755 12 6 -0.000001459 0.000017663 -0.000005088 13 6 0.000003632 -0.000005420 -0.000000602 14 6 0.000005796 0.000001351 0.000000046 15 8 -0.000003466 0.000000601 -0.000003372 16 6 -0.000005232 0.000008013 0.000003589 17 8 0.000003393 -0.000002499 -0.000003901 18 6 0.000006094 0.000007652 -0.000001799 19 6 -0.000003802 -0.000002534 -0.000000678 20 6 0.000001982 -0.000001991 0.000003307 21 6 0.000001659 0.000005330 -0.000000897 22 6 -0.000003392 -0.000002227 -0.000002309 23 6 0.000003764 -0.000005859 0.000003407 24 1 0.000000814 0.000000301 -0.000001527 25 1 0.000002453 -0.000000985 0.000001047 26 8 0.000000934 -0.000001615 -0.000002629 27 6 -0.000003332 0.000001075 -0.000000986 28 1 0.000000354 0.000000557 -0.000001060 29 1 -0.000000194 -0.000000383 -0.000000872 30 1 0.000000375 0.000000268 -0.000000361 31 1 0.000000228 -0.000000228 0.000000413 32 1 -0.000000174 -0.000000783 -0.000000107 33 1 -0.000000209 0.000000502 0.000000140 34 1 -0.000000537 0.000000731 0.000001764 35 1 -0.000000751 -0.000000663 0.000001336 36 8 -0.000005954 -0.000004048 0.000001701 37 6 0.000001460 -0.000002178 -0.000002671 38 1 -0.000000289 -0.000000503 0.000000802 39 1 -0.000000342 -0.000001178 0.000000117 40 1 -0.000001284 -0.000000342 -0.000000051 41 1 0.000000228 -0.000000659 0.000000435 42 1 -0.000001023 0.000000472 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017663 RMS 0.000003275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012220 RMS 0.000001815 Search for a local minimum. Step number 22 out of a maximum of 243 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 17 18 19 20 21 22 DE= 5.26D-09 DEPred=-1.73D-08 R=-3.04D-01 Trust test=-3.04D-01 RLast= 2.98D-03 DXMaxT set to 7.95D-01 ITU= -1 0 0 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00044 0.00288 0.00327 0.00476 0.00575 Eigenvalues --- 0.01101 0.01171 0.01347 0.01396 0.01479 Eigenvalues --- 0.01844 0.01888 0.02020 0.02502 0.02673 Eigenvalues --- 0.02776 0.02813 0.02828 0.02830 0.02842 Eigenvalues --- 0.02849 0.02993 0.03302 0.04273 0.04597 Eigenvalues --- 0.04697 0.04791 0.05059 0.05322 0.05674 Eigenvalues --- 0.06004 0.06195 0.06396 0.06494 0.06873 Eigenvalues --- 0.07101 0.07748 0.07945 0.08134 0.08936 Eigenvalues --- 0.09788 0.10061 0.10140 0.10608 0.10659 Eigenvalues --- 0.11161 0.11642 0.13978 0.14739 0.15617 Eigenvalues --- 0.15809 0.15902 0.15940 0.15987 0.15999 Eigenvalues --- 0.16001 0.16003 0.16010 0.16052 0.16059 Eigenvalues --- 0.16123 0.16318 0.17149 0.18539 0.18801 Eigenvalues --- 0.19462 0.20639 0.21426 0.22025 0.22864 Eigenvalues --- 0.23378 0.23881 0.24022 0.24891 0.25159 Eigenvalues --- 0.26161 0.26321 0.27249 0.27653 0.29122 Eigenvalues --- 0.30858 0.31197 0.31308 0.31470 0.31563 Eigenvalues --- 0.31623 0.31822 0.31905 0.31936 0.31959 Eigenvalues --- 0.31973 0.32016 0.32032 0.32064 0.32075 Eigenvalues --- 0.32551 0.33248 0.33336 0.33548 0.33901 Eigenvalues --- 0.36420 0.36615 0.37819 0.39903 0.41125 Eigenvalues --- 0.42069 0.42924 0.43066 0.43256 0.43969 Eigenvalues --- 0.46703 0.50118 0.50292 0.50567 0.54951 Eigenvalues --- 0.55352 0.56132 0.56643 0.59125 0.59395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.36043314D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04722 0.01955 -0.10758 0.04081 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032701 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70154 -0.00000 -0.00001 -0.00000 -0.00001 2.70153 R2 2.94807 0.00000 0.00001 0.00000 0.00001 2.94808 R3 2.85861 0.00000 0.00000 0.00000 0.00001 2.85862 R4 2.06961 0.00000 -0.00000 0.00000 0.00000 2.06961 R5 1.83717 -0.00000 0.00000 -0.00000 -0.00000 1.83717 R6 2.89798 0.00000 -0.00000 0.00000 -0.00000 2.89798 R7 2.08007 0.00000 -0.00000 0.00000 0.00000 2.08007 R8 2.71761 -0.00000 -0.00002 -0.00000 -0.00002 2.71759 R9 2.67349 -0.00000 0.00001 -0.00001 0.00000 2.67349 R10 2.08433 0.00000 -0.00000 0.00000 -0.00000 2.08432 R11 2.06767 -0.00000 -0.00000 0.00000 -0.00000 2.06767 R12 1.84121 -0.00000 0.00000 -0.00001 -0.00000 1.84121 R13 2.70720 0.00001 -0.00000 0.00003 0.00003 2.70723 R14 2.87861 -0.00001 0.00001 -0.00002 -0.00001 2.87860 R15 2.63510 -0.00001 -0.00001 -0.00001 -0.00002 2.63507 R16 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 R17 2.87235 0.00000 0.00001 -0.00000 0.00000 2.87235 R18 2.67100 0.00000 -0.00001 0.00001 -0.00000 2.67100 R19 2.08031 0.00000 -0.00000 0.00000 -0.00000 2.08031 R20 2.68688 0.00000 -0.00000 0.00001 0.00000 2.68688 R21 2.08380 0.00000 0.00000 -0.00000 -0.00000 2.08380 R22 2.69488 -0.00000 0.00001 -0.00000 0.00001 2.69488 R23 2.75371 0.00001 -0.00001 0.00002 0.00000 2.75371 R24 2.84345 -0.00001 0.00001 -0.00001 0.00000 2.84345 R25 2.07852 0.00000 -0.00000 0.00000 -0.00000 2.07852 R26 2.65128 0.00000 -0.00000 0.00001 0.00000 2.65128 R27 2.63464 -0.00001 0.00001 -0.00001 -0.00000 2.63464 R28 2.62086 -0.00000 0.00001 -0.00001 0.00000 2.62086 R29 2.05033 0.00000 -0.00000 0.00000 -0.00000 2.05033 R30 2.65389 0.00000 -0.00000 0.00001 0.00000 2.65389 R31 2.05143 0.00000 -0.00000 0.00000 -0.00000 2.05143 R32 2.64457 -0.00000 0.00001 -0.00000 0.00000 2.64457 R33 2.57753 0.00000 0.00000 0.00001 0.00001 2.57753 R34 2.64022 0.00000 -0.00000 0.00001 0.00000 2.64022 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.05574 0.00000 -0.00000 0.00000 0.00000 2.05574 R37 2.68118 0.00000 -0.00000 0.00000 0.00000 2.68118 R38 2.07505 0.00000 -0.00000 0.00000 -0.00000 2.07505 R39 2.07499 -0.00000 -0.00000 -0.00000 -0.00000 2.07499 R40 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 R41 2.69098 0.00000 0.00000 0.00000 0.00000 2.69098 R42 2.07170 0.00000 -0.00000 0.00000 -0.00000 2.07170 R43 2.07769 -0.00000 -0.00000 -0.00000 -0.00000 2.07769 R44 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 A1 1.93787 0.00000 0.00001 -0.00000 0.00001 1.93787 A2 2.00522 -0.00000 0.00000 -0.00001 -0.00000 2.00522 A3 1.83149 0.00000 0.00000 0.00000 0.00001 1.83150 A4 1.84764 0.00000 -0.00001 0.00000 -0.00001 1.84763 A5 1.91760 -0.00000 -0.00001 0.00001 -0.00001 1.91759 A6 1.92459 0.00000 0.00000 -0.00000 0.00000 1.92459 A7 1.88571 0.00000 -0.00000 0.00001 0.00000 1.88571 A8 1.96080 0.00000 -0.00001 0.00000 -0.00001 1.96079 A9 1.87957 -0.00000 0.00000 -0.00000 0.00000 1.87957 A10 1.96503 -0.00000 -0.00001 -0.00000 -0.00001 1.96502 A11 1.88792 -0.00000 -0.00000 0.00000 -0.00000 1.88791 A12 1.85654 -0.00000 0.00001 -0.00000 0.00001 1.85655 A13 1.91262 0.00000 0.00001 0.00001 0.00001 1.91263 A14 1.95709 0.00000 -0.00001 0.00001 -0.00001 1.95709 A15 1.90302 0.00000 0.00001 -0.00000 0.00001 1.90303 A16 1.89506 -0.00000 0.00001 -0.00001 -0.00000 1.89506 A17 1.95868 -0.00000 0.00000 0.00000 0.00000 1.95869 A18 1.87162 -0.00000 -0.00000 -0.00000 -0.00001 1.87161 A19 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A20 1.85451 -0.00000 -0.00001 -0.00000 -0.00001 1.85450 A21 2.03140 -0.00000 0.00001 -0.00002 -0.00002 2.03139 A22 1.83941 0.00000 -0.00001 0.00000 -0.00000 1.83941 A23 1.97917 -0.00000 0.00001 -0.00001 -0.00000 1.97917 A24 1.81727 -0.00000 -0.00001 0.00000 -0.00000 1.81726 A25 1.91980 -0.00000 0.00000 -0.00000 -0.00000 1.91979 A26 1.96829 0.00000 -0.00000 0.00001 0.00001 1.96829 A27 1.93686 0.00000 0.00001 0.00000 0.00001 1.93686 A28 1.92027 0.00000 -0.00000 0.00002 0.00001 1.92029 A29 2.07306 -0.00000 -0.00000 -0.00001 -0.00001 2.07305 A30 1.84718 0.00000 -0.00000 0.00001 0.00000 1.84719 A31 1.78816 0.00000 -0.00001 -0.00000 -0.00002 1.78814 A32 1.90795 -0.00000 0.00001 -0.00002 -0.00001 1.90795 A33 1.92422 0.00000 0.00001 0.00001 0.00002 1.92424 A34 1.90945 -0.00000 0.00001 -0.00001 -0.00001 1.90944 A35 2.06455 0.00000 -0.00000 -0.00001 -0.00001 2.06453 A36 1.90494 -0.00000 -0.00001 0.00001 0.00000 1.90494 A37 1.76063 -0.00000 0.00001 -0.00001 -0.00000 1.76063 A38 1.90510 0.00000 -0.00001 0.00003 0.00002 1.90511 A39 1.91077 -0.00000 0.00000 0.00001 0.00001 1.91078 A40 1.82331 0.00000 0.00005 -0.00000 0.00004 1.82335 A41 1.86734 -0.00000 0.00001 -0.00001 0.00000 1.86734 A42 1.93596 -0.00000 -0.00002 -0.00000 -0.00002 1.93594 A43 1.92260 0.00000 0.00001 0.00000 0.00001 1.92261 A44 1.95724 -0.00000 -0.00000 -0.00000 -0.00001 1.95723 A45 1.84601 0.00000 -0.00000 0.00000 -0.00000 1.84601 A46 1.93172 0.00000 0.00000 0.00001 0.00002 1.93174 A47 1.85342 -0.00000 -0.00000 -0.00001 -0.00001 1.85341 A48 2.12404 -0.00000 0.00001 -0.00001 0.00000 2.12404 A49 2.08816 0.00000 -0.00002 0.00001 -0.00000 2.08815 A50 2.07038 0.00000 0.00000 -0.00000 -0.00000 2.07038 A51 2.10673 0.00000 -0.00000 0.00000 0.00000 2.10673 A52 2.08323 0.00000 -0.00000 0.00000 0.00000 2.08323 A53 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A54 2.09824 0.00000 -0.00000 0.00000 0.00000 2.09824 A55 2.11797 -0.00000 0.00000 -0.00001 -0.00001 2.11797 A56 2.06696 0.00000 0.00000 0.00000 0.00000 2.06697 A57 2.08861 -0.00000 0.00000 -0.00001 -0.00001 2.08860 A58 2.01800 -0.00000 0.00000 -0.00001 -0.00001 2.01799 A59 2.17656 0.00001 -0.00000 0.00002 0.00002 2.17658 A60 2.08298 0.00000 0.00000 0.00001 0.00001 2.08299 A61 2.11432 0.00000 -0.00000 0.00001 0.00001 2.11432 A62 2.08587 -0.00000 0.00000 -0.00001 -0.00001 2.08586 A63 2.11938 -0.00000 -0.00000 0.00000 -0.00000 2.11938 A64 2.08730 0.00000 -0.00000 0.00000 0.00000 2.08730 A65 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A66 2.06471 0.00001 0.00000 0.00003 0.00003 2.06474 A67 1.94738 0.00000 0.00000 0.00000 0.00000 1.94738 A68 1.94734 0.00000 -0.00000 0.00000 0.00000 1.94734 A69 1.84839 -0.00000 0.00000 -0.00000 -0.00000 1.84839 A70 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A71 1.90709 -0.00000 -0.00000 -0.00000 -0.00000 1.90709 A72 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90733 A73 1.98758 -0.00000 0.00000 -0.00001 -0.00000 1.98757 A74 1.94680 -0.00000 -0.00000 -0.00000 -0.00000 1.94680 A75 1.93518 0.00000 -0.00000 0.00000 0.00000 1.93518 A76 1.86027 -0.00000 -0.00000 -0.00001 -0.00001 1.86026 A77 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90170 A78 1.91340 0.00000 0.00000 0.00000 0.00000 1.91341 A79 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 D1 1.21423 0.00000 0.00008 -0.00004 0.00005 1.21428 D2 -0.88157 0.00000 0.00009 -0.00003 0.00005 -0.88151 D3 -2.99813 0.00000 0.00007 -0.00002 0.00005 -2.99808 D4 1.07968 0.00000 -0.00002 -0.00003 -0.00005 1.07963 D5 -0.99748 0.00000 -0.00001 -0.00003 -0.00004 -0.99752 D6 -3.10786 -0.00000 -0.00002 -0.00003 -0.00005 -3.10790 D7 -3.01640 -0.00000 -0.00001 -0.00004 -0.00005 -3.01645 D8 1.18963 -0.00000 -0.00001 -0.00004 -0.00004 1.18958 D9 -0.92075 -0.00000 -0.00001 -0.00004 -0.00005 -0.92080 D10 -0.93848 -0.00000 -0.00002 -0.00003 -0.00006 -0.93854 D11 -3.01564 -0.00000 -0.00001 -0.00004 -0.00005 -3.01569 D12 1.15717 -0.00000 -0.00002 -0.00004 -0.00006 1.15711 D13 -3.13631 0.00000 0.00001 -0.00000 0.00001 -3.13630 D14 -1.13562 -0.00000 0.00003 -0.00004 -0.00001 -1.13563 D15 1.06340 -0.00000 0.00002 -0.00003 -0.00001 1.06340 D16 1.00192 0.00000 0.00000 0.00001 0.00001 1.00193 D17 3.00261 -0.00000 0.00002 -0.00003 -0.00001 3.00260 D18 -1.08155 -0.00000 0.00002 -0.00002 -0.00001 -1.08156 D19 -1.07137 0.00000 0.00002 -0.00000 0.00002 -1.07135 D20 0.92932 -0.00000 0.00004 -0.00004 0.00000 0.92932 D21 3.12834 -0.00000 0.00004 -0.00003 0.00000 3.12835 D22 -1.18901 -0.00000 -0.00003 -0.00002 -0.00005 -1.18906 D23 0.99106 -0.00000 -0.00003 -0.00001 -0.00005 0.99101 D24 3.02935 -0.00000 -0.00002 -0.00002 -0.00004 3.02931 D25 0.88326 -0.00000 -0.00004 -0.00002 -0.00006 0.88320 D26 3.06332 -0.00000 -0.00004 -0.00002 -0.00005 3.06327 D27 -1.18157 -0.00000 -0.00003 -0.00002 -0.00005 -1.18162 D28 2.93670 0.00000 -0.00002 -0.00001 -0.00004 2.93666 D29 -1.16642 0.00000 -0.00002 -0.00001 -0.00003 -1.16645 D30 0.87187 0.00000 -0.00001 -0.00001 -0.00002 0.87184 D31 0.99294 -0.00000 0.00003 0.00002 0.00005 0.99299 D32 -3.13540 -0.00000 0.00002 0.00002 0.00004 -3.13536 D33 -1.09841 -0.00000 0.00002 0.00003 0.00005 -1.09836 D34 0.91647 0.00000 0.00005 0.00007 0.00012 0.91659 D35 -1.23254 0.00000 0.00005 0.00006 0.00011 -1.23243 D36 2.99514 0.00000 0.00005 0.00006 0.00011 2.99525 D37 -1.01870 -0.00000 -0.00002 -0.00000 -0.00002 -1.01872 D38 1.08213 -0.00000 -0.00001 -0.00001 -0.00003 1.08210 D39 -3.09388 -0.00000 -0.00001 -0.00001 -0.00002 -3.09391 D40 1.06801 -0.00000 -0.00001 0.00000 -0.00001 1.06799 D41 3.11909 0.00000 -0.00003 0.00000 -0.00003 3.11906 D42 -0.99135 0.00000 -0.00002 0.00001 -0.00001 -0.99136 D43 -1.07142 0.00000 -0.00002 0.00001 -0.00000 -1.07142 D44 0.97966 0.00000 -0.00003 0.00001 -0.00002 0.97964 D45 -3.13077 0.00000 -0.00003 0.00002 -0.00000 -3.13078 D46 3.03946 0.00000 -0.00003 0.00001 -0.00001 3.03944 D47 -1.19264 0.00000 -0.00004 0.00001 -0.00003 -1.19267 D48 0.98011 0.00000 -0.00003 0.00002 -0.00002 0.98009 D49 1.22092 0.00000 -0.00001 0.00003 0.00002 1.22093 D50 -3.00763 0.00000 -0.00002 0.00002 0.00001 -3.00762 D51 -0.81729 0.00000 -0.00001 0.00003 0.00002 -0.81727 D52 -1.14048 -0.00000 0.00001 0.00001 0.00001 -1.14047 D53 2.95398 -0.00000 0.00000 0.00003 0.00003 2.95402 D54 0.94289 -0.00000 -0.00000 0.00002 0.00002 0.94291 D55 2.92187 -0.00000 0.00002 0.00001 0.00003 2.92190 D56 0.73315 0.00000 0.00001 0.00004 0.00005 0.73320 D57 -1.27794 0.00000 0.00001 0.00003 0.00004 -1.27790 D58 0.88092 -0.00000 0.00001 0.00001 0.00002 0.88094 D59 -1.30780 0.00000 0.00000 0.00004 0.00004 -1.30776 D60 2.96430 -0.00000 -0.00000 0.00003 0.00003 2.96433 D61 -2.58851 -0.00000 -0.00015 -0.00004 -0.00019 -2.58869 D62 -0.46926 -0.00000 -0.00016 -0.00003 -0.00019 -0.46944 D63 1.56001 -0.00000 -0.00015 -0.00005 -0.00020 1.55981 D64 -2.78917 -0.00000 0.00012 -0.00000 0.00012 -2.78906 D65 -0.70904 -0.00000 0.00014 -0.00004 0.00010 -0.70894 D66 1.29780 -0.00000 0.00013 -0.00001 0.00012 1.29792 D67 0.43856 0.00000 -0.00024 0.00002 -0.00022 0.43834 D68 2.57828 -0.00000 -0.00025 0.00000 -0.00024 2.57804 D69 -1.56002 -0.00000 -0.00024 0.00002 -0.00022 -1.56024 D70 0.04213 -0.00000 0.00025 0.00001 0.00026 0.04239 D71 -2.08426 0.00000 0.00027 0.00002 0.00029 -2.08397 D72 2.09170 0.00000 0.00027 0.00001 0.00027 2.09198 D73 -0.59150 0.00000 0.00034 0.00000 0.00035 -0.59115 D74 2.58814 0.00000 0.00035 0.00000 0.00036 2.58849 D75 1.49519 -0.00000 0.00034 -0.00002 0.00033 1.49551 D76 -1.60836 -0.00000 0.00035 -0.00001 0.00034 -1.60803 D77 -2.73110 0.00000 0.00033 -0.00001 0.00033 -2.73077 D78 0.44853 0.00000 0.00034 -0.00000 0.00034 0.44887 D79 -3.09860 -0.00000 0.00002 -0.00001 0.00001 -3.09859 D80 0.06670 -0.00000 0.00003 -0.00001 0.00001 0.06671 D81 0.00533 -0.00000 0.00001 -0.00001 0.00000 0.00533 D82 -3.11256 -0.00000 0.00002 -0.00001 0.00000 -3.11256 D83 3.09490 -0.00000 -0.00002 0.00001 -0.00002 3.09489 D84 -0.04332 0.00000 -0.00002 0.00001 -0.00001 -0.04332 D85 -0.00982 0.00000 -0.00001 0.00001 -0.00001 -0.00982 D86 3.13515 0.00000 -0.00001 0.00001 0.00000 3.13516 D87 0.00301 0.00000 0.00000 0.00000 0.00001 0.00301 D88 -3.13315 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D89 3.12076 0.00000 -0.00000 0.00001 0.00001 3.12077 D90 -0.01540 0.00000 -0.00001 0.00000 -0.00000 -0.01540 D91 -0.00703 -0.00000 -0.00001 -0.00000 -0.00001 -0.00705 D92 3.14071 -0.00000 -0.00001 -0.00000 -0.00002 3.14070 D93 3.12928 0.00000 -0.00001 0.00000 -0.00000 3.12928 D94 -0.00616 -0.00000 -0.00001 0.00000 -0.00001 -0.00616 D95 0.00265 0.00000 0.00001 0.00000 0.00001 0.00266 D96 -3.13283 0.00000 0.00001 0.00000 0.00002 -3.13281 D97 3.13750 0.00000 0.00001 0.00000 0.00001 3.13751 D98 0.00202 0.00000 0.00001 0.00001 0.00002 0.00204 D99 3.13944 -0.00000 -0.00002 -0.00003 -0.00005 3.13938 D100 0.00435 -0.00000 -0.00002 -0.00003 -0.00005 0.00429 D101 0.00586 -0.00000 0.00001 -0.00001 0.00000 0.00586 D102 -3.13908 -0.00000 -0.00000 -0.00001 -0.00001 -3.13909 D103 3.14144 -0.00000 -0.00000 -0.00001 -0.00001 3.14143 D104 -0.00350 -0.00000 -0.00001 -0.00001 -0.00002 -0.00352 D105 -1.07163 0.00000 0.00001 0.00002 0.00003 -1.07161 D106 1.06457 0.00000 0.00001 0.00003 0.00003 1.06460 D107 3.13820 0.00000 0.00000 0.00002 0.00003 3.13823 D108 -1.08301 -0.00000 -0.00001 -0.00004 -0.00005 -1.08305 D109 1.03982 -0.00000 -0.00001 -0.00003 -0.00004 1.03978 D110 3.11219 -0.00000 -0.00001 -0.00003 -0.00004 3.11215 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.215113D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4296 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5601 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5127 -DE/DX = 0.0 ! ! R4 R(1,42) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9722 -DE/DX = 0.0 ! ! R6 R(4,5) 1.5335 -DE/DX = 0.0 ! ! R7 R(4,10) 1.1007 -DE/DX = 0.0 ! ! R8 R(4,11) 1.4381 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4147 -DE/DX = 0.0 ! ! R10 R(5,8) 1.103 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0942 -DE/DX = 0.0 ! ! R12 R(6,7) 0.9743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4326 -DE/DX = 0.0 ! ! R14 R(12,13) 1.5233 -DE/DX = 0.0 ! ! R15 R(12,36) 1.3944 -DE/DX = 0.0 ! ! R16 R(12,41) 1.0976 -DE/DX = 0.0 ! ! R17 R(13,14) 1.52 -DE/DX = 0.0 ! ! R18 R(13,17) 1.4134 -DE/DX = 0.0 ! ! R19 R(13,35) 1.1009 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4218 -DE/DX = 0.0 ! ! R21 R(14,34) 1.1027 -DE/DX = 0.0 ! ! R22 R(15,16) 1.4261 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4572 -DE/DX = 0.0 ! ! R24 R(16,18) 1.5047 -DE/DX = 0.0 ! ! R25 R(16,33) 1.0999 -DE/DX = 0.0 ! ! R26 R(18,19) 1.403 -DE/DX = 0.0 ! ! R27 R(18,23) 1.3942 -DE/DX = 0.0 ! ! R28 R(19,20) 1.3869 -DE/DX = 0.0 ! ! R29 R(19,32) 1.085 -DE/DX = 0.0 ! ! R30 R(20,21) 1.4044 -DE/DX = 0.0 ! ! R31 R(20,31) 1.0856 -DE/DX = 0.0 ! ! R32 R(21,22) 1.3994 -DE/DX = 0.0 ! ! R33 R(21,26) 1.364 -DE/DX = 0.0 ! ! R34 R(22,23) 1.3971 -DE/DX = 0.0 ! ! R35 R(22,25) 1.0839 -DE/DX = 0.0 ! ! R36 R(23,24) 1.0879 -DE/DX = 0.0 ! ! R37 R(26,27) 1.4188 -DE/DX = 0.0 ! ! R38 R(27,28) 1.0981 -DE/DX = 0.0 ! ! R39 R(27,29) 1.098 -DE/DX = 0.0 ! ! R40 R(27,30) 1.0915 -DE/DX = 0.0 ! ! R41 R(36,37) 1.424 -DE/DX = 0.0 ! ! R42 R(37,38) 1.0963 -DE/DX = 0.0 ! ! R43 R(37,39) 1.0995 -DE/DX = 0.0 ! ! R44 R(37,40) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.0315 -DE/DX = 0.0 ! ! A2 A(2,1,14) 114.8909 -DE/DX = 0.0 ! ! A3 A(2,1,42) 104.9369 -DE/DX = 0.0 ! ! A4 A(4,1,14) 105.8618 -DE/DX = 0.0 ! ! A5 A(4,1,42) 109.8702 -DE/DX = 0.0 ! ! A6 A(14,1,42) 110.2708 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0432 -DE/DX = 0.0 ! ! A8 A(1,4,5) 112.3457 -DE/DX = 0.0 ! ! A9 A(1,4,10) 107.6914 -DE/DX = 0.0 ! ! A10 A(1,4,11) 112.588 -DE/DX = 0.0 ! ! A11 A(5,4,10) 108.1696 -DE/DX = 0.0 ! ! A12 A(5,4,11) 106.372 -DE/DX = 0.0 ! ! A13 A(10,4,11) 109.5849 -DE/DX = 0.0 ! ! A14 A(4,5,6) 112.1333 -DE/DX = 0.0 ! ! A15 A(4,5,8) 109.0348 -DE/DX = 0.0 ! ! A16 A(4,5,9) 108.5792 -DE/DX = 0.0 ! ! A17 A(6,5,8) 112.2243 -DE/DX = 0.0 ! ! A18 A(6,5,9) 107.2358 -DE/DX = 0.0 ! ! A19 A(8,5,9) 107.4512 -DE/DX = 0.0 ! ! A20 A(5,6,7) 106.2557 -DE/DX = 0.0 ! ! A21 A(4,11,12) 116.3909 -DE/DX = 0.0 ! ! A22 A(11,12,13) 105.3905 -DE/DX = 0.0 ! ! A23 A(11,12,36) 113.3981 -DE/DX = 0.0 ! ! A24 A(11,12,41) 104.1217 -DE/DX = 0.0 ! ! A25 A(13,12,36) 109.9962 -DE/DX = 0.0 ! ! A26 A(13,12,41) 112.7746 -DE/DX = 0.0 ! ! A27 A(36,12,41) 110.9737 -DE/DX = 0.0 ! ! A28 A(12,13,14) 110.0235 -DE/DX = 0.0 ! ! A29 A(12,13,17) 118.7776 -DE/DX = 0.0 ! ! A30 A(12,13,35) 105.8357 -DE/DX = 0.0 ! ! A31 A(14,13,17) 102.4539 -DE/DX = 0.0 ! ! A32 A(14,13,35) 109.3178 -DE/DX = 0.0 ! ! A33 A(17,13,35) 110.2498 -DE/DX = 0.0 ! ! A34 A(1,14,13) 109.4034 -DE/DX = 0.0 ! ! A35 A(1,14,15) 118.2898 -DE/DX = 0.0 ! ! A36 A(1,14,34) 109.1452 -DE/DX = 0.0 ! ! A37 A(13,14,15) 100.8769 -DE/DX = 0.0 ! ! A38 A(13,14,34) 109.154 -DE/DX = 0.0 ! ! A39 A(15,14,34) 109.4791 -DE/DX = 0.0 ! ! A40 A(14,15,16) 104.468 -DE/DX = 0.0 ! ! A41 A(15,16,17) 106.9906 -DE/DX = 0.0 ! ! A42 A(15,16,18) 110.9221 -DE/DX = 0.0 ! ! A43 A(15,16,33) 110.1568 -DE/DX = 0.0 ! ! A44 A(17,16,18) 112.1416 -DE/DX = 0.0 ! ! A45 A(17,16,33) 105.7686 -DE/DX = 0.0 ! ! A46 A(18,16,33) 110.6796 -DE/DX = 0.0 ! ! A47 A(13,17,16) 106.1934 -DE/DX = 0.0 ! ! A48 A(16,18,19) 121.6984 -DE/DX = 0.0 ! ! A49 A(16,18,23) 119.6425 -DE/DX = 0.0 ! ! A50 A(19,18,23) 118.6241 -DE/DX = 0.0 ! ! A51 A(18,19,20) 120.7069 -DE/DX = 0.0 ! ! A52 A(18,19,32) 119.3603 -DE/DX = 0.0 ! ! A53 A(20,19,32) 119.9189 -DE/DX = 0.0 ! ! A54 A(19,20,21) 120.2202 -DE/DX = 0.0 ! ! A55 A(19,20,31) 121.3508 -DE/DX = 0.0 ! ! A56 A(21,20,31) 118.4282 -DE/DX = 0.0 ! ! A57 A(20,21,22) 119.6683 -DE/DX = 0.0 ! ! A58 A(20,21,26) 115.6229 -DE/DX = 0.0 ! ! A59 A(22,21,26) 124.7078 -DE/DX = 0.0 ! ! A60 A(21,22,23) 119.346 -DE/DX = 0.0 ! ! A61 A(21,22,25) 121.1415 -DE/DX = 0.0 ! ! A62 A(23,22,25) 119.5116 -DE/DX = 0.0 ! ! A63 A(18,23,22) 121.4317 -DE/DX = 0.0 ! ! A64 A(18,23,24) 119.5935 -DE/DX = 0.0 ! ! A65 A(22,23,24) 118.9746 -DE/DX = 0.0 ! ! A66 A(21,26,27) 118.2991 -DE/DX = 0.0 ! ! A67 A(26,27,28) 111.5766 -DE/DX = 0.0 ! ! A68 A(26,27,29) 111.5744 -DE/DX = 0.0 ! ! A69 A(26,27,30) 105.9047 -DE/DX = 0.0 ! ! A70 A(28,27,29) 109.1529 -DE/DX = 0.0 ! ! A71 A(28,27,30) 109.2683 -DE/DX = 0.0 ! ! A72 A(29,27,30) 109.2823 -DE/DX = 0.0 ! ! A73 A(12,36,37) 113.8799 -DE/DX = 0.0 ! ! A74 A(36,37,38) 111.5435 -DE/DX = 0.0 ! ! A75 A(36,37,39) 110.8776 -DE/DX = 0.0 ! ! A76 A(36,37,40) 106.5857 -DE/DX = 0.0 ! ! A77 A(38,37,39) 108.9589 -DE/DX = 0.0 ! ! A78 A(38,37,40) 109.6299 -DE/DX = 0.0 ! ! A79 A(39,37,40) 109.1975 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 69.5703 -DE/DX = 0.0 ! ! D2 D(14,1,2,3) -50.51 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) -171.78 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 61.8612 -DE/DX = 0.0 ! ! D5 D(2,1,4,10) -57.1515 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -178.067 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -172.8268 -DE/DX = 0.0 ! ! D8 D(14,1,4,10) 68.1606 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -52.755 -DE/DX = 0.0 ! ! D10 D(42,1,4,5) -53.771 -DE/DX = 0.0 ! ! D11 D(42,1,4,10) -172.7836 -DE/DX = 0.0 ! ! D12 D(42,1,4,11) 66.3008 -DE/DX = 0.0 ! ! D13 D(2,1,14,13) -179.6972 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) -65.0664 -DE/DX = 0.0 ! ! D15 D(2,1,14,34) 60.9286 -DE/DX = 0.0 ! ! D16 D(4,1,14,13) 57.4059 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 172.0367 -DE/DX = 0.0 ! ! D18 D(4,1,14,34) -61.9683 -DE/DX = 0.0 ! ! D19 D(42,1,14,13) -61.3849 -DE/DX = 0.0 ! ! D20 D(42,1,14,15) 53.2459 -DE/DX = 0.0 ! ! D21 D(42,1,14,34) 179.2409 -DE/DX = 0.0 ! ! D22 D(1,4,5,6) -68.1252 -DE/DX = 0.0 ! ! D23 D(1,4,5,8) 56.7833 -DE/DX = 0.0 ! ! D24 D(1,4,5,9) 173.5688 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 50.6069 -DE/DX = 0.0 ! ! D26 D(10,4,5,8) 175.5154 -DE/DX = 0.0 ! ! D27 D(10,4,5,9) -67.6992 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 168.2604 -DE/DX = 0.0 ! ! D29 D(11,4,5,8) -66.8311 -DE/DX = 0.0 ! ! D30 D(11,4,5,9) 49.9543 -DE/DX = 0.0 ! ! D31 D(1,4,11,12) 56.8914 -DE/DX = 0.0 ! ! D32 D(5,4,11,12) -179.6454 -DE/DX = 0.0 ! ! D33 D(10,4,11,12) -62.9343 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 52.51 -DE/DX = 0.0 ! ! D35 D(8,5,6,7) -70.6193 -DE/DX = 0.0 ! ! D36 D(9,5,6,7) 171.6089 -DE/DX = 0.0 ! ! D37 D(4,11,12,13) -58.3673 -DE/DX = 0.0 ! ! D38 D(4,11,12,36) 62.0014 -DE/DX = 0.0 ! ! D39 D(4,11,12,41) -177.2665 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 61.1922 -DE/DX = 0.0 ! ! D41 D(11,12,13,17) 178.7107 -DE/DX = 0.0 ! ! D42 D(11,12,13,35) -56.7999 -DE/DX = 0.0 ! ! D43 D(36,12,13,14) -61.3879 -DE/DX = 0.0 ! ! D44 D(36,12,13,17) 56.1306 -DE/DX = 0.0 ! ! D45 D(36,12,13,35) -179.38 -DE/DX = 0.0 ! ! D46 D(41,12,13,14) 174.1482 -DE/DX = 0.0 ! ! D47 D(41,12,13,17) -68.3333 -DE/DX = 0.0 ! ! D48 D(41,12,13,35) 56.1561 -DE/DX = 0.0 ! ! D49 D(11,12,36,37) 69.9535 -DE/DX = 0.0 ! ! D50 D(13,12,36,37) -172.3245 -DE/DX = 0.0 ! ! D51 D(41,12,36,37) -46.8272 -DE/DX = 0.0 ! ! D52 D(12,13,14,1) -65.3449 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) 169.2508 -DE/DX = 0.0 ! ! D54 D(12,13,14,34) 54.0239 -DE/DX = 0.0 ! ! D55 D(17,13,14,1) 167.4106 -DE/DX = 0.0 ! ! D56 D(17,13,14,15) 42.0063 -DE/DX = 0.0 ! ! D57 D(17,13,14,34) -73.2206 -DE/DX = 0.0 ! ! D58 D(35,13,14,1) 50.4731 -DE/DX = 0.0 ! ! D59 D(35,13,14,15) -74.9312 -DE/DX = 0.0 ! ! D60 D(35,13,14,34) 169.8419 -DE/DX = 0.0 ! ! D61 D(12,13,17,16) -148.3104 -DE/DX = 0.0 ! ! D62 D(14,13,17,16) -26.8864 -DE/DX = 0.0 ! ! D63 D(35,13,17,16) 89.3817 -DE/DX = 0.0 ! ! D64 D(1,14,15,16) -159.8079 -DE/DX = 0.0 ! ! D65 D(13,14,15,16) -40.6251 -DE/DX = 0.0 ! ! D66 D(34,14,15,16) 74.3586 -DE/DX = 0.0 ! ! D67 D(14,15,16,17) 25.1277 -DE/DX = 0.0 ! ! D68 D(14,15,16,18) 147.7248 -DE/DX = 0.0 ! ! D69 D(14,15,16,33) -89.3824 -DE/DX = 0.0 ! ! D70 D(15,16,17,13) 2.4141 -DE/DX = 0.0 ! ! D71 D(18,16,17,13) -119.4194 -DE/DX = 0.0 ! ! D72 D(33,16,17,13) 119.8457 -DE/DX = 0.0 ! ! D73 D(15,16,18,19) -33.8904 -DE/DX = 0.0 ! ! D74 D(15,16,18,23) 148.2893 -DE/DX = 0.0 ! ! D75 D(17,16,18,19) 85.6679 -DE/DX = 0.0 ! ! D76 D(17,16,18,23) -92.1524 -DE/DX = 0.0 ! ! D77 D(33,16,18,19) -156.4805 -DE/DX = 0.0 ! ! D78 D(33,16,18,23) 25.6992 -DE/DX = 0.0 ! ! D79 D(16,18,19,20) -177.5366 -DE/DX = 0.0 ! ! D80 D(16,18,19,32) 3.8215 -DE/DX = 0.0 ! ! D81 D(23,18,19,20) 0.3052 -DE/DX = 0.0 ! ! D82 D(23,18,19,32) -178.3367 -DE/DX = 0.0 ! ! D83 D(16,18,23,22) 177.3249 -DE/DX = 0.0 ! ! D84 D(16,18,23,24) -2.4818 -DE/DX = 0.0 ! ! D85 D(19,18,23,22) -0.5624 -DE/DX = 0.0 ! ! D86 D(19,18,23,24) 179.6309 -DE/DX = 0.0 ! ! D87 D(18,19,20,21) 0.1722 -DE/DX = 0.0 ! ! D88 D(18,19,20,31) -179.5165 -DE/DX = 0.0 ! ! D89 D(32,19,20,21) 178.8065 -DE/DX = 0.0 ! ! D90 D(32,19,20,31) -0.8822 -DE/DX = 0.0 ! ! D91 D(19,20,21,22) -0.403 -DE/DX = 0.0 ! ! D92 D(19,20,21,26) 179.9495 -DE/DX = 0.0 ! ! D93 D(31,20,21,22) 179.2947 -DE/DX = 0.0 ! ! D94 D(31,20,21,26) -0.3528 -DE/DX = 0.0 ! ! D95 D(20,21,22,23) 0.1519 -DE/DX = 0.0 ! ! D96 D(20,21,22,25) -179.4977 -DE/DX = 0.0 ! ! D97 D(26,21,22,23) 179.7653 -DE/DX = 0.0 ! ! D98 D(26,21,22,25) 0.1156 -DE/DX = 0.0 ! ! D99 D(20,21,26,27) 179.8764 -DE/DX = 0.0 ! ! D100 D(22,21,26,27) 0.249 -DE/DX = 0.0 ! ! D101 D(21,22,23,18) 0.3359 -DE/DX = 0.0 ! ! D102 D(21,22,23,24) -179.8563 -DE/DX = 0.0 ! ! D103 D(25,22,23,18) 179.9913 -DE/DX = 0.0 ! ! D104 D(25,22,23,24) -0.2008 -DE/DX = 0.0 ! ! D105 D(21,26,27,28) -61.4001 -DE/DX = 0.0 ! ! D106 D(21,26,27,29) 60.9954 -DE/DX = 0.0 ! ! D107 D(21,26,27,30) 179.8055 -DE/DX = 0.0 ! ! D108 D(12,36,37,38) -62.0517 -DE/DX = 0.0 ! ! D109 D(12,36,37,39) 59.5771 -DE/DX = 0.0 ! ! D110 D(12,36,37,40) 178.3155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023911 0.032626 0.061845 2 8 0 -0.131309 0.121528 1.484622 3 1 0 0.518264 0.774692 1.795405 4 6 0 1.318810 -0.642114 -0.357193 5 6 0 1.433734 -2.081754 0.158546 6 8 0 1.557171 -2.135165 1.566887 7 1 0 0.816530 -1.613521 1.925563 8 1 0 0.571767 -2.664744 -0.207097 9 1 0 2.337227 -2.532146 -0.263405 10 1 0 2.139690 -0.054023 0.080872 11 8 0 1.481741 -0.708620 -1.784480 12 6 0 1.418782 0.535892 -2.491254 13 6 0 0.051376 1.119983 -2.160399 14 6 0 -0.064069 1.359312 -0.663821 15 8 0 -1.261942 2.123089 -0.605871 16 6 0 -1.172363 3.011221 -1.718017 17 8 0 -0.298922 2.379218 -2.698374 18 6 0 -2.536181 3.306881 -2.280750 19 6 0 -3.557586 2.345048 -2.281852 20 6 0 -4.791222 2.622692 -2.851541 21 6 0 -5.032327 3.874816 -3.440040 22 6 0 -4.023951 4.845186 -3.441575 23 6 0 -2.788981 4.550250 -2.858584 24 1 0 -2.010229 5.309828 -2.861062 25 1 0 -4.186823 5.822112 -3.881852 26 8 0 -6.276231 4.046556 -3.972599 27 6 0 -6.581983 5.292038 -4.579507 28 1 0 -6.513587 6.119181 -3.860540 29 1 0 -5.920610 5.499355 -5.431149 30 1 0 -7.610719 5.207343 -4.934309 31 1 0 -5.591386 1.889070 -2.851350 32 1 0 -3.382956 1.383097 -1.811372 33 1 0 -0.664924 3.940737 -1.420860 34 1 0 0.784192 1.979848 -0.330159 35 1 0 -0.682451 0.358024 -2.465022 36 8 0 2.421744 1.432470 -2.124293 37 6 0 3.724142 1.047277 -2.552282 38 1 0 4.030164 0.095036 -2.103439 39 1 0 3.765702 0.955808 -3.647150 40 1 0 4.404387 1.839167 -2.232045 41 1 0 1.514524 0.249675 -3.546594 42 1 0 -0.867523 -0.594111 -0.246317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429591 0.000000 3 H 1.962103 0.972191 0.000000 4 C 1.560053 2.465416 2.698498 0.000000 5 C 2.569957 3.010363 3.417115 1.533544 0.000000 6 O 3.076408 2.819644 3.098196 2.447060 1.414749 7 H 2.624802 2.025641 2.410283 2.531185 1.929387 8 H 2.775421 3.334597 3.980276 2.161396 1.102977 9 H 3.501259 4.023835 4.299128 2.148998 1.094164 10 H 2.165419 2.675587 2.501083 1.100725 2.148511 11 O 2.495065 3.738730 3.993005 1.438095 2.379737 12 C 2.975392 4.287432 4.386731 2.439653 3.724746 13 C 2.475154 3.783711 3.998200 2.821866 4.188023 14 C 1.512713 2.480411 2.593971 2.451954 3.841957 15 O 2.519644 3.107208 3.279243 3.790576 5.052891 16 C 3.654981 4.437456 4.494933 4.626515 6.020932 17 O 3.633310 4.756334 4.841110 4.150498 5.573541 18 C 4.745524 5.487067 5.688291 5.844278 7.123747 19 C 4.829811 5.556055 5.975165 6.033795 7.103900 20 C 6.158208 6.839073 7.293823 7.362962 8.363164 21 C 7.218716 7.896800 8.235880 8.381142 9.499499 22 C 7.171821 7.857037 8.039067 8.256450 9.525214 23 C 6.048426 6.748351 6.844876 7.077538 8.421275 24 H 6.351197 7.023799 6.974483 7.264810 8.695653 25 H 8.148665 8.817194 8.935634 9.193554 10.506502 26 O 8.454577 9.107533 9.494215 9.630131 10.680173 27 C 9.602702 10.252757 10.557435 10.745447 11.877444 28 H 9.723537 10.260413 10.488098 10.924055 12.106539 29 H 9.738028 10.500710 10.770544 10.764379 11.950074 30 H 10.454613 11.090977 11.446302 11.614759 12.683463 31 H 6.552089 7.192864 7.756416 7.770361 8.612736 32 H 4.076260 4.798785 5.347758 5.321909 6.251901 33 H 4.228788 4.828346 4.665633 5.105791 6.570333 34 H 2.144382 2.754074 2.457873 2.676048 4.142143 35 H 2.631467 3.994918 4.445961 3.073802 4.160993 36 O 3.566510 4.610956 4.406807 2.939899 4.305495 37 C 4.680927 5.658454 5.408728 3.668525 4.731320 38 H 4.596507 5.494792 5.291159 3.308203 4.073873 39 H 5.382386 6.497523 6.340352 4.400506 5.398905 40 H 5.304276 6.110355 5.696965 4.380937 5.469307 41 H 3.928705 5.295122 5.459408 3.317509 4.378372 42 H 1.095191 2.012535 2.821818 2.189669 2.769979 6 7 8 9 10 6 O 0.000000 7 H 0.974325 0.000000 8 H 2.097258 2.390234 0.000000 9 H 2.028805 2.819215 1.771327 0.000000 10 H 2.622732 2.754210 3.058950 2.509710 0.000000 11 O 3.643128 3.876309 2.672566 2.524039 2.083491 12 C 4.860268 4.948834 4.022298 3.901245 2.735606 13 C 5.172627 4.975198 4.290729 4.707627 3.280646 14 C 4.451500 4.039567 4.099501 4.590207 2.721881 15 O 5.549865 4.968950 5.142456 5.894278 4.096649 16 C 6.687768 6.214468 6.127108 6.720271 4.858129 17 O 6.482067 6.210233 5.692636 6.082751 4.426251 18 C 7.821490 7.290000 7.044124 7.868546 6.223881 19 C 7.813184 7.246068 6.815730 7.912646 6.617927 20 C 9.080848 8.497830 7.981962 9.169819 7.987577 21 C 10.227936 9.649905 9.199111 10.268909 8.903394 22 C 10.244946 9.692849 9.379847 10.246481 8.625564 23 C 9.119683 8.595339 8.389348 9.119940 7.357413 24 H 9.368083 8.878913 8.792270 9.335135 7.392407 25 H 11.224994 10.679338 10.400708 11.200447 9.500364 26 O 11.413227 10.822756 10.301244 11.455527 10.201622 27 C 12.616946 12.030822 11.558741 12.625328 11.241311 28 H 12.756501 12.124533 11.862008 12.888823 11.336771 29 H 12.774021 12.251664 11.665942 12.625469 11.233468 30 H 13.424909 12.829675 12.299162 13.441677 12.161599 31 H 9.317572 8.726307 8.106402 9.439678 8.493708 32 H 6.942309 6.370250 5.882053 7.102522 6.012114 33 H 7.126073 6.651544 6.828982 7.228473 5.106776 34 H 4.596696 4.242833 4.651075 4.772260 2.478498 35 H 5.242918 5.040949 3.975979 4.724262 3.823066 36 O 5.205797 5.315648 4.887251 4.380438 2.674317 37 C 5.638374 5.965329 5.405225 4.469313 3.264483 38 H 4.955884 5.429500 4.813835 3.626824 2.892633 39 H 6.451194 6.808392 5.928202 5.065185 4.190683 40 H 6.191433 6.486869 6.250968 5.220830 3.750014 41 H 5.642426 5.822645 4.531541 4.381176 3.693450 42 H 3.397307 2.931262 2.522026 3.745223 3.072797 11 12 13 14 15 11 O 0.000000 12 C 1.432587 0.000000 13 C 2.351818 1.523295 0.000000 14 C 2.814560 2.493267 1.519984 0.000000 15 O 4.115276 3.641448 2.268829 1.421834 0.000000 16 C 4.570110 3.665949 2.295652 2.251321 1.426069 17 O 3.679770 2.528093 1.413435 2.287962 2.317667 18 C 5.702125 4.833676 3.390053 3.538194 2.414594 19 C 5.913298 5.299164 3.813154 3.974212 2.850993 20 C 7.182362 6.561150 5.117281 5.359871 4.212891 21 C 8.135223 7.325668 5.922045 6.222438 5.031586 22 C 7.993959 7.006887 5.668054 5.962206 4.804136 23 C 6.859190 5.827116 4.507974 4.735422 3.646598 24 H 7.040923 5.889425 4.721857 4.921583 3.975062 25 H 8.898430 7.829476 6.560164 6.875275 5.741930 26 O 9.358723 8.586755 7.203298 7.533939 6.338586 27 C 10.432820 9.539076 8.201194 8.560498 7.357639 28 H 10.717004 9.796455 8.425034 8.629695 7.358084 29 H 10.326275 9.335182 8.095759 8.611994 7.509039 30 H 11.295702 10.455758 9.116402 9.486640 8.279793 31 H 7.610212 7.148652 5.736695 5.968011 4.882727 32 H 5.295402 4.923077 3.462035 3.511758 2.549415 33 H 5.133898 4.132861 3.002775 2.756427 2.079539 34 H 3.135202 2.675452 2.150852 1.102698 2.069589 35 H 2.506909 2.108911 1.100854 2.151580 2.628252 36 O 2.362911 1.394433 2.391149 2.884025 4.043774 37 C 2.949755 2.362185 3.694329 4.244313 5.459571 38 H 2.691107 2.676578 4.109077 4.520358 5.861919 39 H 3.384721 2.649615 4.004198 4.871367 5.990754 40 H 3.902998 3.267958 4.412603 4.759904 5.901893 41 H 2.006103 1.097647 2.195398 3.468952 4.457162 42 H 2.810356 3.397623 2.728774 2.153069 2.769119 16 17 18 19 20 16 C 0.000000 17 O 1.457198 0.000000 18 C 1.504687 2.457701 0.000000 19 C 2.539880 3.285354 1.402995 0.000000 20 C 3.812083 4.501499 2.424691 1.386899 0.000000 21 C 4.313987 5.019163 2.810205 2.420010 1.404378 22 C 3.803371 4.528707 2.434617 2.795201 2.424114 23 C 2.506583 3.307483 1.394191 2.405471 2.779298 24 H 2.700400 3.397574 2.150624 3.394071 3.867132 25 H 4.655133 5.326342 3.408011 3.878907 3.415133 26 O 5.674903 6.334973 4.171024 3.625573 2.342949 27 C 6.531021 7.176352 5.059017 4.807385 3.649398 28 H 6.540527 7.345748 5.120989 5.047205 4.026172 29 H 6.521044 6.986178 5.117257 5.044958 4.025554 30 H 7.524621 8.152305 6.033579 5.626380 4.355216 31 H 4.698024 5.317313 3.416146 2.160691 1.085570 32 H 2.747039 3.360103 2.153668 1.084987 2.145172 33 H 1.099907 2.050449 2.154713 3.413946 4.561845 34 H 2.611127 2.634592 4.073168 4.774255 6.152711 35 H 2.799551 2.070452 3.487984 3.499746 4.707454 36 O 3.946532 2.937333 5.302727 6.050621 7.346591 37 C 5.341239 4.240337 6.661169 7.401412 8.665039 38 H 5.976535 4.930763 7.311926 7.916333 9.206821 39 H 5.686015 4.409926 6.863550 7.577901 8.753996 40 H 5.721720 4.757125 7.094226 7.978184 9.249698 41 H 4.264878 2.922844 5.230399 5.631737 6.773237 42 H 3.906053 3.895713 4.705430 4.474203 5.703545 21 22 23 24 25 21 C 0.000000 22 C 1.399444 0.000000 23 C 2.413898 1.397145 0.000000 24 H 3.395225 2.146617 1.087851 0.000000 25 H 2.168418 1.083862 2.149110 2.458051 0.000000 26 O 1.363968 2.447970 3.695354 4.585863 2.743439 27 C 2.389213 2.835153 4.230684 4.884087 2.550390 28 H 2.721787 2.827876 4.163910 4.683401 2.345748 29 H 2.718950 2.825537 4.162450 4.683199 2.347447 30 H 3.264441 3.901835 5.290516 5.972801 3.634373 31 H 2.145295 3.397623 3.864635 4.952410 4.301576 32 H 3.403182 3.880013 3.388262 4.290156 4.963663 33 H 4.812031 4.022982 2.636319 2.399674 4.690398 34 H 6.862518 6.403851 5.076167 5.030210 7.217237 35 H 5.678020 5.679252 4.708198 5.142004 6.644118 36 O 7.953579 7.411400 6.116485 5.934569 8.125954 37 C 9.244395 8.674555 7.401717 7.151761 9.335426 38 H 9.909691 9.445808 8.180459 8.015883 10.172562 39 H 9.271937 8.709088 7.517029 7.275768 9.326235 40 H 9.729064 9.029729 7.712787 7.320413 9.612212 41 H 7.484267 7.197531 6.122782 6.204755 7.979336 42 H 6.893241 7.053982 6.081151 6.557374 8.087199 26 27 28 29 30 26 O 0.000000 27 C 1.418819 0.000000 28 H 2.089179 1.098069 0.000000 29 H 2.089129 1.098039 1.789586 0.000000 30 H 2.013250 1.091492 1.785533 1.785662 0.000000 31 H 2.526056 3.943095 4.445532 4.449484 4.407648 32 H 4.487310 5.759876 6.035763 6.040369 6.500122 33 H 6.165171 6.842124 6.701083 6.792197 7.886234 34 H 8.209032 9.126231 9.102485 9.130246 10.103933 35 H 6.867928 7.976216 8.315080 7.916408 8.809891 36 O 9.268465 10.099081 10.238161 9.852397 11.081343 37 C 10.536623 11.328894 11.499863 11.005913 12.306879 38 H 11.195090 12.073003 12.269817 11.802466 13.025347 39 H 10.511853 11.258187 11.505205 10.846710 12.212915 40 H 11.044351 11.753009 11.839454 11.412134 12.767522 41 H 8.677191 9.594048 9.949886 9.294724 10.477322 42 H 8.042082 9.277841 9.487304 9.462901 10.055090 31 32 33 34 35 31 H 0.000000 32 H 2.492935 0.000000 33 H 5.525004 3.752561 0.000000 34 H 6.856576 4.462647 2.671076 0.000000 35 H 5.156646 2.961547 3.731811 3.055977 0.000000 36 O 8.058992 5.813338 4.039027 2.490004 3.302508 37 C 9.358264 7.153500 5.377372 3.801425 4.461025 38 H 9.815913 7.529857 6.107305 4.151310 4.733777 39 H 9.437128 7.392968 5.787626 4.576079 4.641211 40 H 10.015064 7.812021 5.547300 4.091794 5.303205 41 H 7.325635 5.317983 4.784629 3.724559 2.451170 42 H 5.938625 3.561762 4.688863 3.059486 2.421459 36 37 38 39 40 36 O 0.000000 37 C 1.424004 0.000000 38 H 2.091932 1.096299 0.000000 39 H 2.086270 1.099468 1.787151 0.000000 40 H 2.026792 1.091959 1.788455 1.786270 0.000000 41 H 2.060338 2.550929 2.904316 2.361470 3.550470 42 H 4.295708 5.393980 5.283102 5.952705 6.136529 41 42 41 H 0.000000 42 H 4.156675 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315590 -1.288388 -0.219751 2 8 0 -2.693098 -2.255308 -1.202748 3 1 0 -2.944668 -1.779325 -2.012260 4 6 0 -3.553715 -0.475801 0.270673 5 6 0 -4.604829 -1.365370 0.945643 6 8 0 -5.229985 -2.241946 0.027870 7 1 0 -4.511577 -2.709988 -0.434879 8 1 0 -4.134005 -1.905671 1.784069 9 1 0 -5.386051 -0.724636 1.365578 10 1 0 -4.016328 -0.006398 -0.610943 11 8 0 -3.204744 0.537924 1.229160 12 6 0 -2.230738 1.501551 0.810781 13 6 0 -0.991467 0.692941 0.449143 14 6 0 -1.307699 -0.262872 -0.689615 15 8 0 -0.002840 -0.709622 -1.035114 16 6 0 0.806605 0.462010 -0.959270 17 8 0 0.149047 1.374614 -0.032880 18 6 0 2.205618 0.121213 -0.522575 19 6 0 2.462627 -0.920974 0.380855 20 6 0 3.755263 -1.184799 0.808612 21 6 0 4.826822 -0.405623 0.342862 22 6 0 4.585296 0.633961 -0.562331 23 6 0 3.277535 0.882381 -0.986670 24 1 0 3.096980 1.690469 -1.692229 25 1 0 5.395395 1.244963 -0.943345 26 8 0 6.056676 -0.745879 0.824624 27 6 0 7.180416 0.002793 0.389023 28 1 0 7.319914 -0.073485 -0.697475 29 1 0 7.092957 1.061306 0.667574 30 1 0 8.044198 -0.432757 0.894525 31 1 0 3.966990 -1.993382 1.501308 32 1 0 1.640916 -1.538225 0.728689 33 1 0 0.817762 0.978488 -1.930312 34 1 0 -1.736349 0.306268 -1.531210 35 1 0 -0.736879 0.114180 1.350310 36 8 0 -2.639527 2.262805 -0.283673 37 6 0 -3.686948 3.181156 0.011843 38 1 0 -4.595704 2.663249 0.340182 39 1 0 -3.377656 3.890009 0.793312 40 1 0 -3.890106 3.729514 -0.910331 41 1 0 -2.082262 2.133809 1.695673 42 1 0 -1.902931 -1.874167 0.608512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6379037 0.1178724 0.1069969 ********************************************************************** 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) 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) The electronic state is 1-A. 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-0.35912 -0.35045 Alpha occ. eigenvalues -- -0.34569 -0.33778 -0.32753 -0.32175 -0.31211 Alpha occ. eigenvalues -- -0.29662 -0.28457 -0.28134 -0.27327 -0.26011 Alpha occ. eigenvalues -- -0.25664 -0.25188 -0.22010 Alpha virt. eigenvalues -- -0.00256 0.00164 0.04865 0.07958 0.08430 Alpha virt. eigenvalues -- 0.09303 0.10290 0.10610 0.10991 0.11216 Alpha virt. eigenvalues -- 0.12594 0.12774 0.13495 0.14422 0.14660 Alpha virt. eigenvalues -- 0.14964 0.15291 0.15328 0.15923 0.16489 Alpha virt. eigenvalues -- 0.16716 0.17167 0.17312 0.18164 0.18912 Alpha virt. eigenvalues -- 0.19523 0.19941 0.20158 0.21453 0.22109 Alpha virt. eigenvalues -- 0.22676 0.24148 0.24614 0.25607 0.26569 Alpha virt. eigenvalues -- 0.26897 0.28506 0.29183 0.29815 0.30910 Alpha virt. eigenvalues -- 0.32401 0.34483 0.35084 0.36208 0.37349 Alpha virt. eigenvalues -- 0.47549 0.49708 0.50092 0.50455 0.51662 Alpha virt. eigenvalues -- 0.52030 0.52951 0.53185 0.53863 0.54059 Alpha virt. eigenvalues -- 0.54515 0.55738 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0.362851 -0.040497 14 C -0.000000 -0.001022 -0.005262 0.346474 -0.056796 -0.012165 15 O -0.000000 0.013543 -0.041988 -0.044670 -0.000853 0.000033 16 C -0.000131 -0.011733 0.373017 -0.001258 0.001029 0.000130 17 O 0.000001 -0.000166 -0.056362 -0.002645 -0.046891 0.003303 18 C 0.003701 -0.042129 -0.070579 -0.000085 0.003045 0.000007 19 C -0.040682 0.350933 0.007706 0.000056 -0.000192 -0.000000 20 C 0.345956 -0.041901 -0.000069 0.000001 -0.000000 -0.000000 21 C -0.036537 0.004115 -0.000032 0.000000 0.000001 0.000000 22 C 0.007436 0.000157 0.000115 -0.000000 -0.000004 -0.000000 23 C 0.000204 0.007022 -0.005540 0.000016 0.000083 -0.000000 24 H 0.000017 -0.000174 0.007723 0.000005 -0.000000 0.000000 25 H -0.000162 0.000016 0.000000 0.000000 -0.000000 -0.000000 26 O 0.000013 -0.000055 -0.000000 0.000000 0.000000 0.000000 27 C -0.000216 0.000003 0.000000 -0.000000 0.000000 -0.000000 28 H 0.000030 -0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000028 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000029 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H 0.585750 -0.005745 0.000003 -0.000000 -0.000002 -0.000000 32 H -0.005745 0.583623 0.000346 0.000082 0.001135 -0.000000 33 H 0.000003 0.000346 0.652570 0.005239 -0.000585 -0.000032 34 H -0.000000 0.000082 0.005239 0.633872 0.006518 0.012394 35 H -0.000002 0.001135 -0.000585 0.006518 0.643578 0.003871 36 O -0.000000 -0.000000 -0.000032 0.012394 0.003871 8.245111 37 C 0.000000 0.000000 0.000001 -0.000264 -0.000195 0.239540 38 H 0.000000 0.000000 0.000000 0.000008 0.000003 -0.036370 39 H 0.000000 -0.000000 -0.000000 0.000032 0.000005 -0.035707 40 H -0.000000 0.000000 -0.000000 -0.000009 0.000004 -0.032220 41 H 0.000000 -0.000001 0.000008 0.000264 -0.004161 -0.045390 42 H -0.000000 0.000451 0.000016 0.006399 0.006912 0.000005 37 38 39 40 41 42 1 C 0.000033 0.000121 -0.000011 0.000003 -0.000374 0.361642 2 O -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.041234 3 H 0.000001 -0.000000 -0.000000 0.000000 -0.000001 0.007742 4 C -0.000183 0.000451 0.000139 -0.000034 0.005796 -0.045655 5 C -0.000079 -0.000146 0.000003 -0.000000 -0.000094 -0.006747 6 O 0.000001 -0.000002 0.000000 0.000000 0.000001 -0.000047 7 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000467 8 H 0.000002 -0.000003 -0.000000 -0.000000 0.000008 0.006061 9 H -0.000005 0.000265 -0.000001 0.000000 -0.000012 -0.000066 10 H 0.000541 -0.001528 0.000083 -0.000033 0.000153 0.006295 11 O -0.001299 0.010062 -0.001069 0.000013 -0.053054 0.002819 12 C -0.032050 -0.006846 -0.008878 0.005034 0.378290 0.000578 13 C 0.006006 0.000022 -0.000078 -0.000179 -0.047277 -0.007591 14 C 0.000283 -0.000063 0.000019 0.000000 0.005495 -0.043189 15 O 0.000000 -0.000000 0.000000 -0.000000 -0.000065 0.000235 16 C 0.000010 0.000000 -0.000001 -0.000000 -0.000363 -0.000120 17 O -0.000115 -0.000005 -0.000002 0.000003 0.000594 -0.000034 18 C -0.000000 0.000000 0.000000 0.000000 0.000004 -0.000013 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000061 20 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000002 21 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 C 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 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000451 33 H 0.000001 0.000000 -0.000000 -0.000000 0.000008 0.000016 34 H -0.000264 0.000008 0.000032 -0.000009 0.000264 0.006399 35 H -0.000195 0.000003 0.000005 0.000004 -0.004161 0.006912 36 O 0.239540 -0.036370 -0.035707 -0.032220 -0.045390 0.000005 37 C 4.887956 0.368458 0.364627 0.384836 -0.007676 0.000002 38 H 0.368458 0.586749 -0.044833 -0.033396 -0.001526 -0.000001 39 H 0.364627 -0.044833 0.600682 -0.031126 0.012446 -0.000000 40 H 0.384836 -0.033396 -0.031126 0.542063 -0.000109 0.000000 41 H -0.007676 -0.001526 0.012446 -0.000109 0.616543 -0.000044 42 H 0.000002 -0.000001 -0.000000 0.000000 -0.000044 0.590934 Mulliken charges: 1 1 C 0.097057 2 O -0.627121 3 H 0.400995 4 C 0.096581 5 C -0.034622 6 O -0.639284 7 H 0.408841 8 H 0.124784 9 H 0.154578 10 H 0.130355 11 O -0.514870 12 C 0.330726 13 C 0.135650 14 C 0.096676 15 O -0.522768 16 C 0.285556 17 O -0.522023 18 C 0.156403 19 C -0.171499 20 C -0.175269 21 C 0.380217 22 C -0.198379 23 C -0.188751 24 H 0.132471 25 H 0.132903 26 O -0.504926 27 C -0.215951 28 H 0.153111 29 H 0.153451 30 H 0.171278 31 H 0.140366 32 H 0.140836 33 H 0.128373 34 H 0.139715 35 H 0.138115 36 O -0.466267 37 C -0.210430 38 H 0.158579 39 H 0.143671 40 H 0.165151 41 H 0.140541 42 H 0.155179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252236 2 O -0.226126 4 C 0.226936 5 C 0.244741 6 O -0.230443 11 O -0.514870 12 C 0.471267 13 C 0.273766 14 C 0.236391 15 O -0.522768 16 C 0.413930 17 O -0.522023 18 C 0.156403 19 C -0.030663 20 C -0.034902 21 C 0.380217 22 C -0.065476 23 C -0.056281 26 O -0.504926 27 C 0.261889 36 O -0.466267 37 C 0.256970 Electronic spatial extent (au): = 9878.6127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1648 Y= 2.8014 Z= -0.8398 Tot= 3.6386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.7272 YY= -129.6518 ZZ= -124.0961 XY= -6.9460 XZ= 0.3452 YZ= -2.3666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0978 YY= -5.8268 ZZ= -0.2710 XY= -6.9460 XZ= 0.3452 YZ= -2.3666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 244.9810 YYY= 24.6310 ZZZ= -16.5210 XYY= -16.5067 XXY= 109.1618 XXZ= -27.9134 XZZ= -27.9630 YZZ= -2.2075 YYZ= 7.7186 XYZ= -12.1494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9522.6103 YYYY= -1586.9152 ZZZZ= -558.8586 XXXY= -207.2339 XXXZ= 6.9408 YYYX= -118.0586 YYYZ= 4.9468 ZZZX= 61.7335 ZZZY= 18.9509 XXYY= -2051.7998 XXZZ= -1811.6787 YYZZ= -345.1476 XXYZ= 9.9562 YYXZ= 6.7061 ZZXY= 35.8584 N-N= 1.903446229176D+03 E-N=-6.399871769424D+03 KE= 1.100342467757D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\23-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\3,4-Sugar C15H20 O7\\0,1\C,-0.023910675,0.0326255623,0.0618452655\O,-0.1313090162,0.121 5276869,1.4846217689\H,0.5182639837,0.774692164,1.7954052218\C,1.31880 9995,-0.6421136326,-0.3571933808\C,1.4337343601,-2.0817536604,0.158545 6413\O,1.5571706358,-2.1351654365,1.5668868816\H,0.8165302706,-1.61352 09241,1.9255633221\H,0.571767446,-2.6647437471,-0.2070971859\H,2.33722 68064,-2.5321461115,-0.2634048452\H,2.1396900168,-0.0540225918,0.08087 18828\O,1.4817412205,-0.7086202839,-1.784480401\C,1.4187823815,0.53589 24668,-2.4912539429\C,0.0513763055,1.1199833651,-2.1603994152\C,-0.064 0694816,1.3593117928,-0.6638213139\O,-1.261942276,2.1230887946,-0.6058 713036\C,-1.1723627495,3.0112211098,-1.7180174073\O,-0.2989223737,2.37 92177275,-2.6983743542\C,-2.5361807436,3.3068808293,-2.2807498464\C,-3 .5575864062,2.3450476024,-2.2818522488\C,-4.7912220678,2.6226917024,-2 .8515411242\C,-5.0323269494,3.8748159098,-3.4400401053\C,-4.0239508503 ,4.8451862045,-3.4415752196\C,-2.7889813644,4.5502503014,-2.8585843085 \H,-2.0102287986,5.3098275764,-2.8610615287\H,-4.1868230554,5.82211224 75,-3.8818524608\O,-6.276230524,4.046556217,-3.9725985875\C,-6.5819830 055,5.2920383057,-4.5795070628\H,-6.5135868397,6.1191810684,-3.8605403 455\H,-5.9206099715,5.4993550552,-5.4311490395\H,-7.6107190453,5.20734 32814,-4.9343093627\H,-5.5913859136,1.8890701206,-2.8513500277\H,-3.38 29557908,1.3830971428,-1.811371649\H,-0.6649239377,3.9407368542,-1.420 859784\H,0.7841915858,1.97984813,-0.3301587695\H,-0.6824507976,0.35802 35921,-2.4650218896\O,2.4217440999,1.4324704549,-2.1242932426\C,3.7241 417464,1.0472768425,-2.5522822446\H,4.0301638571,0.0950364623,-2.10343 93709\H,3.7657023768,0.9558081135,-3.6471498755\H,4.404387136,1.839166 5433,-2.2320450219\H,1.514523578,0.2496749032,-3.5465939103\H,-0.86752 32315,-0.5941107333,-0.2463166827\\Version=ES64L-G16RevC.01\State=1-A\ HF=-1110.125035\RMSD=3.686e-09\RMSF=3.275e-06\Dipole=0.0974904,1.17439 29,-0.8127684\Quadrupole=6.3384539,-1.0937918,-5.2446622,-2.0267907,2. 1299012,2.535085\PG=C01 [X(C15H20O7)]\\@ The archive entry for this job was punched. IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 5 hours 23 minutes 4.6 seconds. Elapsed time: 0 days 0 hours 27 minutes 2.1 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 08:48:21 2020. 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-13362/513770/Gau-27228.chk" ------------------ 3,4-Sugar C15H20O7 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.023910675,0.0326255623,0.0618452655 O,0,-0.1313090162,0.1215276869,1.4846217689 H,0,0.5182639837,0.774692164,1.7954052218 C,0,1.318809995,-0.6421136326,-0.3571933808 C,0,1.4337343601,-2.0817536604,0.1585456413 O,0,1.5571706358,-2.1351654365,1.5668868816 H,0,0.8165302706,-1.6135209241,1.9255633221 H,0,0.571767446,-2.6647437471,-0.2070971859 H,0,2.3372268064,-2.5321461115,-0.2634048452 H,0,2.1396900168,-0.0540225918,0.0808718828 O,0,1.4817412205,-0.7086202839,-1.784480401 C,0,1.4187823815,0.5358924668,-2.4912539429 C,0,0.0513763055,1.1199833651,-2.1603994152 C,0,-0.0640694816,1.3593117928,-0.6638213139 O,0,-1.261942276,2.1230887946,-0.6058713036 C,0,-1.1723627495,3.0112211098,-1.7180174073 O,0,-0.2989223737,2.3792177275,-2.6983743542 C,0,-2.5361807436,3.3068808293,-2.2807498464 C,0,-3.5575864062,2.3450476024,-2.2818522488 C,0,-4.7912220678,2.6226917024,-2.8515411242 C,0,-5.0323269494,3.8748159098,-3.4400401053 C,0,-4.0239508503,4.8451862045,-3.4415752196 C,0,-2.7889813644,4.5502503014,-2.8585843085 H,0,-2.0102287986,5.3098275764,-2.8610615287 H,0,-4.1868230554,5.8221122475,-3.8818524608 O,0,-6.276230524,4.046556217,-3.9725985875 C,0,-6.5819830055,5.2920383057,-4.5795070628 H,0,-6.5135868397,6.1191810684,-3.8605403455 H,0,-5.9206099715,5.4993550552,-5.4311490395 H,0,-7.6107190453,5.2073432814,-4.9343093627 H,0,-5.5913859136,1.8890701206,-2.8513500277 H,0,-3.3829557908,1.3830971428,-1.811371649 H,0,-0.6649239377,3.9407368542,-1.420859784 H,0,0.7841915858,1.97984813,-0.3301587695 H,0,-0.6824507976,0.3580235921,-2.4650218896 O,0,2.4217440999,1.4324704549,-2.1242932426 C,0,3.7241417464,1.0472768425,-2.5522822446 H,0,4.0301638571,0.0950364623,-2.1034393709 H,0,3.7657023768,0.9558081135,-3.6471498755 H,0,4.404387136,1.8391665433,-2.2320450219 H,0,1.514523578,0.2496749032,-3.5465939103 H,0,-0.8675232315,-0.5941107333,-0.2463166827 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4296 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5601 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5127 calculate D2E/DX2 analytically ! ! R4 R(1,42) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9722 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.5335 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.1007 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.4381 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4147 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.103 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0942 calculate D2E/DX2 analytically ! ! R12 R(6,7) 0.9743 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4326 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.5233 calculate D2E/DX2 analytically ! ! R15 R(12,36) 1.3944 calculate D2E/DX2 analytically ! ! R16 R(12,41) 1.0976 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.52 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.4134 calculate D2E/DX2 analytically ! ! R19 R(13,35) 1.1009 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4218 calculate D2E/DX2 analytically ! ! R21 R(14,34) 1.1027 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.4261 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4572 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.5047 calculate D2E/DX2 analytically ! ! R25 R(16,33) 1.0999 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.403 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.3942 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.3869 calculate D2E/DX2 analytically ! ! R29 R(19,32) 1.085 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.4044 calculate D2E/DX2 analytically ! ! R31 R(20,31) 1.0856 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.3994 calculate D2E/DX2 analytically ! ! R33 R(21,26) 1.364 calculate D2E/DX2 analytically ! ! R34 R(22,23) 1.3971 calculate D2E/DX2 analytically ! ! R35 R(22,25) 1.0839 calculate D2E/DX2 analytically ! ! R36 R(23,24) 1.0879 calculate D2E/DX2 analytically ! ! R37 R(26,27) 1.4188 calculate D2E/DX2 analytically ! ! R38 R(27,28) 1.0981 calculate D2E/DX2 analytically ! ! R39 R(27,29) 1.098 calculate D2E/DX2 analytically ! ! R40 R(27,30) 1.0915 calculate D2E/DX2 analytically ! ! R41 R(36,37) 1.424 calculate D2E/DX2 analytically ! ! R42 R(37,38) 1.0963 calculate D2E/DX2 analytically ! ! R43 R(37,39) 1.0995 calculate D2E/DX2 analytically ! ! R44 R(37,40) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.0315 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 114.8909 calculate D2E/DX2 analytically ! ! A3 A(2,1,42) 104.9369 calculate D2E/DX2 analytically ! ! A4 A(4,1,14) 105.8618 calculate D2E/DX2 analytically ! ! A5 A(4,1,42) 109.8702 calculate D2E/DX2 analytically ! ! A6 A(14,1,42) 110.2708 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.0432 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 112.3457 calculate D2E/DX2 analytically ! ! A9 A(1,4,10) 107.6914 calculate D2E/DX2 analytically ! ! A10 A(1,4,11) 112.588 calculate D2E/DX2 analytically ! ! A11 A(5,4,10) 108.1696 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 106.372 calculate D2E/DX2 analytically ! ! A13 A(10,4,11) 109.5849 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 112.1333 calculate D2E/DX2 analytically ! ! A15 A(4,5,8) 109.0348 calculate D2E/DX2 analytically ! ! A16 A(4,5,9) 108.5792 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 112.2243 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 107.2358 calculate D2E/DX2 analytically ! ! A19 A(8,5,9) 107.4512 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 106.2557 calculate D2E/DX2 analytically ! ! A21 A(4,11,12) 116.3909 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 105.3905 calculate D2E/DX2 analytically ! ! A23 A(11,12,36) 113.3981 calculate D2E/DX2 analytically ! ! A24 A(11,12,41) 104.1217 calculate D2E/DX2 analytically ! ! A25 A(13,12,36) 109.9962 calculate D2E/DX2 analytically ! ! A26 A(13,12,41) 112.7746 calculate D2E/DX2 analytically ! ! A27 A(36,12,41) 110.9737 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 110.0235 calculate D2E/DX2 analytically ! ! A29 A(12,13,17) 118.7776 calculate D2E/DX2 analytically ! ! A30 A(12,13,35) 105.8357 calculate D2E/DX2 analytically ! ! A31 A(14,13,17) 102.4539 calculate D2E/DX2 analytically ! ! A32 A(14,13,35) 109.3178 calculate D2E/DX2 analytically ! ! A33 A(17,13,35) 110.2498 calculate D2E/DX2 analytically ! ! A34 A(1,14,13) 109.4034 calculate D2E/DX2 analytically ! ! A35 A(1,14,15) 118.2898 calculate D2E/DX2 analytically ! ! A36 A(1,14,34) 109.1452 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 100.8769 calculate D2E/DX2 analytically ! ! A38 A(13,14,34) 109.154 calculate D2E/DX2 analytically ! ! A39 A(15,14,34) 109.4791 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 104.468 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 106.9906 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 110.9221 calculate D2E/DX2 analytically ! ! A43 A(15,16,33) 110.1568 calculate D2E/DX2 analytically ! ! A44 A(17,16,18) 112.1416 calculate D2E/DX2 analytically ! ! A45 A(17,16,33) 105.7686 calculate D2E/DX2 analytically ! ! A46 A(18,16,33) 110.6796 calculate D2E/DX2 analytically ! ! A47 A(13,17,16) 106.1934 calculate D2E/DX2 analytically ! ! A48 A(16,18,19) 121.6984 calculate D2E/DX2 analytically ! ! A49 A(16,18,23) 119.6425 calculate D2E/DX2 analytically ! ! A50 A(19,18,23) 118.6241 calculate D2E/DX2 analytically ! ! A51 A(18,19,20) 120.7069 calculate D2E/DX2 analytically ! ! A52 A(18,19,32) 119.3603 calculate D2E/DX2 analytically ! ! A53 A(20,19,32) 119.9189 calculate D2E/DX2 analytically ! ! A54 A(19,20,21) 120.2202 calculate D2E/DX2 analytically ! ! A55 A(19,20,31) 121.3508 calculate D2E/DX2 analytically ! ! A56 A(21,20,31) 118.4282 calculate D2E/DX2 analytically ! ! A57 A(20,21,22) 119.6683 calculate D2E/DX2 analytically ! ! A58 A(20,21,26) 115.6229 calculate D2E/DX2 analytically ! ! A59 A(22,21,26) 124.7078 calculate D2E/DX2 analytically ! ! A60 A(21,22,23) 119.346 calculate D2E/DX2 analytically ! ! A61 A(21,22,25) 121.1415 calculate D2E/DX2 analytically ! ! A62 A(23,22,25) 119.5116 calculate D2E/DX2 analytically ! ! A63 A(18,23,22) 121.4317 calculate D2E/DX2 analytically ! ! A64 A(18,23,24) 119.5935 calculate D2E/DX2 analytically ! ! A65 A(22,23,24) 118.9746 calculate D2E/DX2 analytically ! ! A66 A(21,26,27) 118.2991 calculate D2E/DX2 analytically ! ! A67 A(26,27,28) 111.5766 calculate D2E/DX2 analytically ! ! A68 A(26,27,29) 111.5744 calculate D2E/DX2 analytically ! ! A69 A(26,27,30) 105.9047 calculate D2E/DX2 analytically ! ! A70 A(28,27,29) 109.1529 calculate D2E/DX2 analytically ! ! A71 A(28,27,30) 109.2683 calculate D2E/DX2 analytically ! ! A72 A(29,27,30) 109.2823 calculate D2E/DX2 analytically ! ! A73 A(12,36,37) 113.8799 calculate D2E/DX2 analytically ! ! A74 A(36,37,38) 111.5435 calculate D2E/DX2 analytically ! ! A75 A(36,37,39) 110.8776 calculate D2E/DX2 analytically ! ! A76 A(36,37,40) 106.5857 calculate D2E/DX2 analytically ! ! A77 A(38,37,39) 108.9589 calculate D2E/DX2 analytically ! ! A78 A(38,37,40) 109.6299 calculate D2E/DX2 analytically ! ! A79 A(39,37,40) 109.1975 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 69.5703 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,3) -50.51 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,3) -171.78 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 61.8612 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,10) -57.1515 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -178.067 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -172.8268 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,10) 68.1606 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -52.755 calculate D2E/DX2 analytically ! ! D10 D(42,1,4,5) -53.771 calculate D2E/DX2 analytically ! ! D11 D(42,1,4,10) -172.7836 calculate D2E/DX2 analytically ! ! D12 D(42,1,4,11) 66.3008 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,13) -179.6972 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,15) -65.0664 calculate D2E/DX2 analytically ! ! D15 D(2,1,14,34) 60.9286 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,13) 57.4059 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 172.0367 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,34) -61.9683 calculate D2E/DX2 analytically ! ! D19 D(42,1,14,13) -61.3849 calculate D2E/DX2 analytically ! ! D20 D(42,1,14,15) 53.2459 calculate D2E/DX2 analytically ! ! D21 D(42,1,14,34) 179.2409 calculate D2E/DX2 analytically ! ! D22 D(1,4,5,6) -68.1252 calculate D2E/DX2 analytically ! ! D23 D(1,4,5,8) 56.7833 calculate D2E/DX2 analytically ! ! D24 D(1,4,5,9) 173.5688 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 50.6069 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,8) 175.5154 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,9) -67.6992 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 168.2604 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,8) -66.8311 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,9) 49.9543 calculate D2E/DX2 analytically ! ! D31 D(1,4,11,12) 56.8914 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,12) -179.6454 calculate D2E/DX2 analytically ! ! D33 D(10,4,11,12) -62.9343 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) 52.51 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,7) -70.6193 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,7) 171.6089 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,13) -58.3673 calculate D2E/DX2 analytically ! ! D38 D(4,11,12,36) 62.0014 calculate D2E/DX2 analytically ! ! D39 D(4,11,12,41) -177.2665 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,14) 61.1922 calculate D2E/DX2 analytically ! ! D41 D(11,12,13,17) 178.7107 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,35) -56.7999 calculate D2E/DX2 analytically ! ! D43 D(36,12,13,14) -61.3879 calculate D2E/DX2 analytically ! ! D44 D(36,12,13,17) 56.1306 calculate D2E/DX2 analytically ! ! D45 D(36,12,13,35) -179.38 calculate D2E/DX2 analytically ! ! D46 D(41,12,13,14) 174.1482 calculate D2E/DX2 analytically ! ! D47 D(41,12,13,17) -68.3333 calculate D2E/DX2 analytically ! ! D48 D(41,12,13,35) 56.1561 calculate D2E/DX2 analytically ! ! D49 D(11,12,36,37) 69.9535 calculate D2E/DX2 analytically ! ! D50 D(13,12,36,37) -172.3245 calculate D2E/DX2 analytically ! ! D51 D(41,12,36,37) -46.8272 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,1) -65.3449 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) 169.2508 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,34) 54.0239 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,1) 167.4106 calculate D2E/DX2 analytically ! ! D56 D(17,13,14,15) 42.0063 calculate D2E/DX2 analytically ! ! D57 D(17,13,14,34) -73.2206 calculate D2E/DX2 analytically ! ! D58 D(35,13,14,1) 50.4731 calculate D2E/DX2 analytically ! ! D59 D(35,13,14,15) -74.9312 calculate D2E/DX2 analytically ! ! D60 D(35,13,14,34) 169.8419 calculate D2E/DX2 analytically ! ! D61 D(12,13,17,16) -148.3104 calculate D2E/DX2 analytically ! ! D62 D(14,13,17,16) -26.8864 calculate D2E/DX2 analytically ! ! D63 D(35,13,17,16) 89.3817 calculate D2E/DX2 analytically ! ! D64 D(1,14,15,16) -159.8079 calculate D2E/DX2 analytically ! ! D65 D(13,14,15,16) -40.6251 calculate D2E/DX2 analytically ! ! D66 D(34,14,15,16) 74.3586 calculate D2E/DX2 analytically ! ! D67 D(14,15,16,17) 25.1277 calculate D2E/DX2 analytically ! ! D68 D(14,15,16,18) 147.7248 calculate D2E/DX2 analytically ! ! D69 D(14,15,16,33) -89.3824 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,13) 2.4141 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,13) -119.4194 calculate D2E/DX2 analytically ! ! D72 D(33,16,17,13) 119.8457 calculate D2E/DX2 analytically ! ! D73 D(15,16,18,19) -33.8904 calculate D2E/DX2 analytically ! ! D74 D(15,16,18,23) 148.2893 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,19) 85.6679 calculate D2E/DX2 analytically ! ! D76 D(17,16,18,23) -92.1524 calculate D2E/DX2 analytically ! ! D77 D(33,16,18,19) -156.4805 calculate D2E/DX2 analytically ! ! D78 D(33,16,18,23) 25.6992 calculate D2E/DX2 analytically ! ! D79 D(16,18,19,20) -177.5366 calculate D2E/DX2 analytically ! ! D80 D(16,18,19,32) 3.8215 calculate D2E/DX2 analytically ! ! D81 D(23,18,19,20) 0.3052 calculate D2E/DX2 analytically ! ! D82 D(23,18,19,32) -178.3367 calculate D2E/DX2 analytically ! ! D83 D(16,18,23,22) 177.3249 calculate D2E/DX2 analytically ! ! D84 D(16,18,23,24) -2.4818 calculate D2E/DX2 analytically ! ! D85 D(19,18,23,22) -0.5624 calculate D2E/DX2 analytically ! ! D86 D(19,18,23,24) 179.6309 calculate D2E/DX2 analytically ! ! D87 D(18,19,20,21) 0.1722 calculate D2E/DX2 analytically ! ! D88 D(18,19,20,31) -179.5165 calculate D2E/DX2 analytically ! ! D89 D(32,19,20,21) 178.8065 calculate D2E/DX2 analytically ! ! D90 D(32,19,20,31) -0.8822 calculate D2E/DX2 analytically ! ! D91 D(19,20,21,22) -0.403 calculate D2E/DX2 analytically ! ! D92 D(19,20,21,26) 179.9495 calculate D2E/DX2 analytically ! ! D93 D(31,20,21,22) 179.2947 calculate D2E/DX2 analytically ! ! D94 D(31,20,21,26) -0.3528 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,23) 0.1519 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,25) -179.4977 calculate D2E/DX2 analytically ! ! D97 D(26,21,22,23) 179.7653 calculate D2E/DX2 analytically ! ! D98 D(26,21,22,25) 0.1156 calculate D2E/DX2 analytically ! ! D99 D(20,21,26,27) 179.8764 calculate D2E/DX2 analytically ! ! D100 D(22,21,26,27) 0.249 calculate D2E/DX2 analytically ! ! D101 D(21,22,23,18) 0.3359 calculate D2E/DX2 analytically ! ! D102 D(21,22,23,24) -179.8563 calculate D2E/DX2 analytically ! ! D103 D(25,22,23,18) 179.9913 calculate D2E/DX2 analytically ! ! D104 D(25,22,23,24) -0.2008 calculate D2E/DX2 analytically ! ! D105 D(21,26,27,28) -61.4001 calculate D2E/DX2 analytically ! ! D106 D(21,26,27,29) 60.9954 calculate D2E/DX2 analytically ! ! D107 D(21,26,27,30) 179.8055 calculate D2E/DX2 analytically ! ! D108 D(12,36,37,38) -62.0517 calculate D2E/DX2 analytically ! ! D109 D(12,36,37,39) 59.5771 calculate D2E/DX2 analytically ! ! D110 D(12,36,37,40) 178.3155 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 -0.023911 0.032626 0.061845 2 8 0 -0.131309 0.121528 1.484622 3 1 0 0.518264 0.774692 1.795405 4 6 0 1.318810 -0.642114 -0.357193 5 6 0 1.433734 -2.081754 0.158546 6 8 0 1.557171 -2.135165 1.566887 7 1 0 0.816530 -1.613521 1.925563 8 1 0 0.571767 -2.664744 -0.207097 9 1 0 2.337227 -2.532146 -0.263405 10 1 0 2.139690 -0.054023 0.080872 11 8 0 1.481741 -0.708620 -1.784480 12 6 0 1.418782 0.535892 -2.491254 13 6 0 0.051376 1.119983 -2.160399 14 6 0 -0.064069 1.359312 -0.663821 15 8 0 -1.261942 2.123089 -0.605871 16 6 0 -1.172363 3.011221 -1.718017 17 8 0 -0.298922 2.379218 -2.698374 18 6 0 -2.536181 3.306881 -2.280750 19 6 0 -3.557586 2.345048 -2.281852 20 6 0 -4.791222 2.622692 -2.851541 21 6 0 -5.032327 3.874816 -3.440040 22 6 0 -4.023951 4.845186 -3.441575 23 6 0 -2.788981 4.550250 -2.858584 24 1 0 -2.010229 5.309828 -2.861062 25 1 0 -4.186823 5.822112 -3.881852 26 8 0 -6.276231 4.046556 -3.972599 27 6 0 -6.581983 5.292038 -4.579507 28 1 0 -6.513587 6.119181 -3.860540 29 1 0 -5.920610 5.499355 -5.431149 30 1 0 -7.610719 5.207343 -4.934309 31 1 0 -5.591386 1.889070 -2.851350 32 1 0 -3.382956 1.383097 -1.811372 33 1 0 -0.664924 3.940737 -1.420860 34 1 0 0.784192 1.979848 -0.330159 35 1 0 -0.682451 0.358024 -2.465022 36 8 0 2.421744 1.432470 -2.124293 37 6 0 3.724142 1.047277 -2.552282 38 1 0 4.030164 0.095036 -2.103439 39 1 0 3.765702 0.955808 -3.647150 40 1 0 4.404387 1.839167 -2.232045 41 1 0 1.514524 0.249675 -3.546594 42 1 0 -0.867523 -0.594111 -0.246317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429591 0.000000 3 H 1.962103 0.972191 0.000000 4 C 1.560053 2.465416 2.698498 0.000000 5 C 2.569957 3.010363 3.417115 1.533544 0.000000 6 O 3.076408 2.819644 3.098196 2.447060 1.414749 7 H 2.624802 2.025641 2.410283 2.531185 1.929387 8 H 2.775421 3.334597 3.980276 2.161396 1.102977 9 H 3.501259 4.023835 4.299128 2.148998 1.094164 10 H 2.165419 2.675587 2.501083 1.100725 2.148511 11 O 2.495065 3.738730 3.993005 1.438095 2.379737 12 C 2.975392 4.287432 4.386731 2.439653 3.724746 13 C 2.475154 3.783711 3.998200 2.821866 4.188023 14 C 1.512713 2.480411 2.593971 2.451954 3.841957 15 O 2.519644 3.107208 3.279243 3.790576 5.052891 16 C 3.654981 4.437456 4.494933 4.626515 6.020932 17 O 3.633310 4.756334 4.841110 4.150498 5.573541 18 C 4.745524 5.487067 5.688291 5.844278 7.123747 19 C 4.829811 5.556055 5.975165 6.033795 7.103900 20 C 6.158208 6.839073 7.293823 7.362962 8.363164 21 C 7.218716 7.896800 8.235880 8.381142 9.499499 22 C 7.171821 7.857037 8.039067 8.256450 9.525214 23 C 6.048426 6.748351 6.844876 7.077538 8.421275 24 H 6.351197 7.023799 6.974483 7.264810 8.695653 25 H 8.148665 8.817194 8.935634 9.193554 10.506502 26 O 8.454577 9.107533 9.494215 9.630131 10.680173 27 C 9.602702 10.252757 10.557435 10.745447 11.877444 28 H 9.723537 10.260413 10.488098 10.924055 12.106539 29 H 9.738028 10.500710 10.770544 10.764379 11.950074 30 H 10.454613 11.090977 11.446302 11.614759 12.683463 31 H 6.552089 7.192864 7.756416 7.770361 8.612736 32 H 4.076260 4.798785 5.347758 5.321909 6.251901 33 H 4.228788 4.828346 4.665633 5.105791 6.570333 34 H 2.144382 2.754074 2.457873 2.676048 4.142143 35 H 2.631467 3.994918 4.445961 3.073802 4.160993 36 O 3.566510 4.610956 4.406807 2.939899 4.305495 37 C 4.680927 5.658454 5.408728 3.668525 4.731320 38 H 4.596507 5.494792 5.291159 3.308203 4.073873 39 H 5.382386 6.497523 6.340352 4.400506 5.398905 40 H 5.304276 6.110355 5.696965 4.380937 5.469307 41 H 3.928705 5.295122 5.459408 3.317509 4.378372 42 H 1.095191 2.012535 2.821818 2.189669 2.769979 6 7 8 9 10 6 O 0.000000 7 H 0.974325 0.000000 8 H 2.097258 2.390234 0.000000 9 H 2.028805 2.819215 1.771327 0.000000 10 H 2.622732 2.754210 3.058950 2.509710 0.000000 11 O 3.643128 3.876309 2.672566 2.524039 2.083491 12 C 4.860268 4.948834 4.022298 3.901245 2.735606 13 C 5.172627 4.975198 4.290729 4.707627 3.280646 14 C 4.451500 4.039567 4.099501 4.590207 2.721881 15 O 5.549865 4.968950 5.142456 5.894278 4.096649 16 C 6.687768 6.214468 6.127108 6.720271 4.858129 17 O 6.482067 6.210233 5.692636 6.082751 4.426251 18 C 7.821490 7.290000 7.044124 7.868546 6.223881 19 C 7.813184 7.246068 6.815730 7.912646 6.617927 20 C 9.080848 8.497830 7.981962 9.169819 7.987577 21 C 10.227936 9.649905 9.199111 10.268909 8.903394 22 C 10.244946 9.692849 9.379847 10.246481 8.625564 23 C 9.119683 8.595339 8.389348 9.119940 7.357413 24 H 9.368083 8.878913 8.792270 9.335135 7.392407 25 H 11.224994 10.679338 10.400708 11.200447 9.500364 26 O 11.413227 10.822756 10.301244 11.455527 10.201622 27 C 12.616946 12.030822 11.558741 12.625328 11.241311 28 H 12.756501 12.124533 11.862008 12.888823 11.336771 29 H 12.774021 12.251664 11.665942 12.625469 11.233468 30 H 13.424909 12.829675 12.299162 13.441677 12.161599 31 H 9.317572 8.726307 8.106402 9.439678 8.493708 32 H 6.942309 6.370250 5.882053 7.102522 6.012114 33 H 7.126073 6.651544 6.828982 7.228473 5.106776 34 H 4.596696 4.242833 4.651075 4.772260 2.478498 35 H 5.242918 5.040949 3.975979 4.724262 3.823066 36 O 5.205797 5.315648 4.887251 4.380438 2.674317 37 C 5.638374 5.965329 5.405225 4.469313 3.264483 38 H 4.955884 5.429500 4.813835 3.626824 2.892633 39 H 6.451194 6.808392 5.928202 5.065185 4.190683 40 H 6.191433 6.486869 6.250968 5.220830 3.750014 41 H 5.642426 5.822645 4.531541 4.381176 3.693450 42 H 3.397307 2.931262 2.522026 3.745223 3.072797 11 12 13 14 15 11 O 0.000000 12 C 1.432587 0.000000 13 C 2.351818 1.523295 0.000000 14 C 2.814560 2.493267 1.519984 0.000000 15 O 4.115276 3.641448 2.268829 1.421834 0.000000 16 C 4.570110 3.665949 2.295652 2.251321 1.426069 17 O 3.679770 2.528093 1.413435 2.287962 2.317667 18 C 5.702125 4.833676 3.390053 3.538194 2.414594 19 C 5.913298 5.299164 3.813154 3.974212 2.850993 20 C 7.182362 6.561150 5.117281 5.359871 4.212891 21 C 8.135223 7.325668 5.922045 6.222438 5.031586 22 C 7.993959 7.006887 5.668054 5.962206 4.804136 23 C 6.859190 5.827116 4.507974 4.735422 3.646598 24 H 7.040923 5.889425 4.721857 4.921583 3.975062 25 H 8.898430 7.829476 6.560164 6.875275 5.741930 26 O 9.358723 8.586755 7.203298 7.533939 6.338586 27 C 10.432820 9.539076 8.201194 8.560498 7.357639 28 H 10.717004 9.796455 8.425034 8.629695 7.358084 29 H 10.326275 9.335182 8.095759 8.611994 7.509039 30 H 11.295702 10.455758 9.116402 9.486640 8.279793 31 H 7.610212 7.148652 5.736695 5.968011 4.882727 32 H 5.295402 4.923077 3.462035 3.511758 2.549415 33 H 5.133898 4.132861 3.002775 2.756427 2.079539 34 H 3.135202 2.675452 2.150852 1.102698 2.069589 35 H 2.506909 2.108911 1.100854 2.151580 2.628252 36 O 2.362911 1.394433 2.391149 2.884025 4.043774 37 C 2.949755 2.362185 3.694329 4.244313 5.459571 38 H 2.691107 2.676578 4.109077 4.520358 5.861919 39 H 3.384721 2.649615 4.004198 4.871367 5.990754 40 H 3.902998 3.267958 4.412603 4.759904 5.901893 41 H 2.006103 1.097647 2.195398 3.468952 4.457162 42 H 2.810356 3.397623 2.728774 2.153069 2.769119 16 17 18 19 20 16 C 0.000000 17 O 1.457198 0.000000 18 C 1.504687 2.457701 0.000000 19 C 2.539880 3.285354 1.402995 0.000000 20 C 3.812083 4.501499 2.424691 1.386899 0.000000 21 C 4.313987 5.019163 2.810205 2.420010 1.404378 22 C 3.803371 4.528707 2.434617 2.795201 2.424114 23 C 2.506583 3.307483 1.394191 2.405471 2.779298 24 H 2.700400 3.397574 2.150624 3.394071 3.867132 25 H 4.655133 5.326342 3.408011 3.878907 3.415133 26 O 5.674903 6.334973 4.171024 3.625573 2.342949 27 C 6.531021 7.176352 5.059017 4.807385 3.649398 28 H 6.540527 7.345748 5.120989 5.047205 4.026172 29 H 6.521044 6.986178 5.117257 5.044958 4.025554 30 H 7.524621 8.152305 6.033579 5.626380 4.355216 31 H 4.698024 5.317313 3.416146 2.160691 1.085570 32 H 2.747039 3.360103 2.153668 1.084987 2.145172 33 H 1.099907 2.050449 2.154713 3.413946 4.561845 34 H 2.611127 2.634592 4.073168 4.774255 6.152711 35 H 2.799551 2.070452 3.487984 3.499746 4.707454 36 O 3.946532 2.937333 5.302727 6.050621 7.346591 37 C 5.341239 4.240337 6.661169 7.401412 8.665039 38 H 5.976535 4.930763 7.311926 7.916333 9.206821 39 H 5.686015 4.409926 6.863550 7.577901 8.753996 40 H 5.721720 4.757125 7.094226 7.978184 9.249698 41 H 4.264878 2.922844 5.230399 5.631737 6.773237 42 H 3.906053 3.895713 4.705430 4.474203 5.703545 21 22 23 24 25 21 C 0.000000 22 C 1.399444 0.000000 23 C 2.413898 1.397145 0.000000 24 H 3.395225 2.146617 1.087851 0.000000 25 H 2.168418 1.083862 2.149110 2.458051 0.000000 26 O 1.363968 2.447970 3.695354 4.585863 2.743439 27 C 2.389213 2.835153 4.230684 4.884087 2.550390 28 H 2.721787 2.827876 4.163910 4.683401 2.345748 29 H 2.718950 2.825537 4.162450 4.683199 2.347447 30 H 3.264441 3.901835 5.290516 5.972801 3.634373 31 H 2.145295 3.397623 3.864635 4.952410 4.301576 32 H 3.403182 3.880013 3.388262 4.290156 4.963663 33 H 4.812031 4.022982 2.636319 2.399674 4.690398 34 H 6.862518 6.403851 5.076167 5.030210 7.217237 35 H 5.678020 5.679252 4.708198 5.142004 6.644118 36 O 7.953579 7.411400 6.116485 5.934569 8.125954 37 C 9.244395 8.674555 7.401717 7.151761 9.335426 38 H 9.909691 9.445808 8.180459 8.015883 10.172562 39 H 9.271937 8.709088 7.517029 7.275768 9.326235 40 H 9.729064 9.029729 7.712787 7.320413 9.612212 41 H 7.484267 7.197531 6.122782 6.204755 7.979336 42 H 6.893241 7.053982 6.081151 6.557374 8.087199 26 27 28 29 30 26 O 0.000000 27 C 1.418819 0.000000 28 H 2.089179 1.098069 0.000000 29 H 2.089129 1.098039 1.789586 0.000000 30 H 2.013250 1.091492 1.785533 1.785662 0.000000 31 H 2.526056 3.943095 4.445532 4.449484 4.407648 32 H 4.487310 5.759876 6.035763 6.040369 6.500122 33 H 6.165171 6.842124 6.701083 6.792197 7.886234 34 H 8.209032 9.126231 9.102485 9.130246 10.103933 35 H 6.867928 7.976216 8.315080 7.916408 8.809891 36 O 9.268465 10.099081 10.238161 9.852397 11.081343 37 C 10.536623 11.328894 11.499863 11.005913 12.306879 38 H 11.195090 12.073003 12.269817 11.802466 13.025347 39 H 10.511853 11.258187 11.505205 10.846710 12.212915 40 H 11.044351 11.753009 11.839454 11.412134 12.767522 41 H 8.677191 9.594048 9.949886 9.294724 10.477322 42 H 8.042082 9.277841 9.487304 9.462901 10.055090 31 32 33 34 35 31 H 0.000000 32 H 2.492935 0.000000 33 H 5.525004 3.752561 0.000000 34 H 6.856576 4.462647 2.671076 0.000000 35 H 5.156646 2.961547 3.731811 3.055977 0.000000 36 O 8.058992 5.813338 4.039027 2.490004 3.302508 37 C 9.358264 7.153500 5.377372 3.801425 4.461025 38 H 9.815913 7.529857 6.107305 4.151310 4.733777 39 H 9.437128 7.392968 5.787626 4.576079 4.641211 40 H 10.015064 7.812021 5.547300 4.091794 5.303205 41 H 7.325635 5.317983 4.784629 3.724559 2.451170 42 H 5.938625 3.561762 4.688863 3.059486 2.421459 36 37 38 39 40 36 O 0.000000 37 C 1.424004 0.000000 38 H 2.091932 1.096299 0.000000 39 H 2.086270 1.099468 1.787151 0.000000 40 H 2.026792 1.091959 1.788455 1.786270 0.000000 41 H 2.060338 2.550929 2.904316 2.361470 3.550470 42 H 4.295708 5.393980 5.283102 5.952705 6.136529 41 42 41 H 0.000000 42 H 4.156675 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315590 -1.288388 -0.219751 2 8 0 -2.693098 -2.255308 -1.202748 3 1 0 -2.944668 -1.779325 -2.012260 4 6 0 -3.553715 -0.475801 0.270673 5 6 0 -4.604829 -1.365370 0.945643 6 8 0 -5.229985 -2.241946 0.027870 7 1 0 -4.511577 -2.709988 -0.434879 8 1 0 -4.134005 -1.905671 1.784069 9 1 0 -5.386051 -0.724636 1.365578 10 1 0 -4.016328 -0.006398 -0.610943 11 8 0 -3.204744 0.537924 1.229160 12 6 0 -2.230738 1.501551 0.810781 13 6 0 -0.991467 0.692941 0.449143 14 6 0 -1.307699 -0.262872 -0.689615 15 8 0 -0.002840 -0.709622 -1.035114 16 6 0 0.806605 0.462010 -0.959270 17 8 0 0.149047 1.374614 -0.032880 18 6 0 2.205618 0.121213 -0.522575 19 6 0 2.462627 -0.920974 0.380855 20 6 0 3.755263 -1.184799 0.808612 21 6 0 4.826822 -0.405623 0.342862 22 6 0 4.585296 0.633961 -0.562331 23 6 0 3.277535 0.882381 -0.986670 24 1 0 3.096980 1.690469 -1.692229 25 1 0 5.395395 1.244963 -0.943345 26 8 0 6.056676 -0.745879 0.824624 27 6 0 7.180416 0.002793 0.389023 28 1 0 7.319914 -0.073485 -0.697475 29 1 0 7.092957 1.061306 0.667574 30 1 0 8.044198 -0.432757 0.894525 31 1 0 3.966990 -1.993382 1.501308 32 1 0 1.640916 -1.538225 0.728689 33 1 0 0.817762 0.978488 -1.930312 34 1 0 -1.736349 0.306268 -1.531210 35 1 0 -0.736879 0.114180 1.350310 36 8 0 -2.639527 2.262805 -0.283673 37 6 0 -3.686948 3.181156 0.011843 38 1 0 -4.595704 2.663249 0.340182 39 1 0 -3.377656 3.890009 0.793312 40 1 0 -3.890106 3.729514 -0.910331 41 1 0 -2.082262 2.133809 1.695673 42 1 0 -1.902931 -1.874167 0.608512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6379037 0.1178724 0.1069969 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1903.4462291764 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513770/Gau-27228.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) = -1110.12503502 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 370 NBasis= 370 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 370 NOA= 83 NOB= 83 NVA= 287 NVB= 287 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 1.89D+02 7.46D+00. AX will form 36 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 3.51D+01 1.20D+00. 126 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 3.27D-01 6.97D-02. 126 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 1.09D-03 3.84D-03. 126 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.36D-06 7.83D-05. 97 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 1.14D-09 2.62D-06. 5 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 8.32D-13 9.26D-08. 3 vectors produced by pass 7 Test12= 2.38D-14 1.00D-09 XBig12= 6.99D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 741 with 129 vectors. Isotropic polarizability for W= 0.000000 179.38 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18074 -19.17561 -19.16869 -19.16730 -19.16667 Alpha occ. eigenvalues -- -19.15488 -19.13127 -10.29600 -10.29039 -10.25596 Alpha occ. eigenvalues -- -10.25018 -10.24674 -10.24656 -10.24426 -10.24373 Alpha occ. eigenvalues -- -10.23789 -10.22862 -10.19474 -10.19067 -10.19013 Alpha occ. eigenvalues -- -10.18852 -10.18552 -1.09649 -1.07811 -1.06667 Alpha occ. eigenvalues -- -1.04770 -1.02009 -1.00532 -0.99797 -0.85587 Alpha occ. eigenvalues -- -0.81169 -0.78371 -0.76282 -0.74790 -0.71594 Alpha occ. eigenvalues -- -0.70659 -0.67921 -0.65614 -0.63335 -0.62515 Alpha occ. eigenvalues -- -0.61144 -0.59222 -0.57844 -0.53955 -0.53364 Alpha occ. eigenvalues -- -0.52455 -0.52159 -0.51628 -0.50489 -0.49816 Alpha occ. eigenvalues -- -0.48404 -0.48096 -0.47081 -0.46290 -0.45097 Alpha occ. eigenvalues -- -0.44618 -0.44063 -0.42905 -0.42774 -0.42403 Alpha occ. eigenvalues -- -0.41679 -0.40912 -0.40617 -0.40071 -0.38305 Alpha occ. eigenvalues -- -0.37835 -0.37327 -0.36695 -0.35912 -0.35045 Alpha occ. eigenvalues -- -0.34569 -0.33778 -0.32753 -0.32175 -0.31211 Alpha occ. eigenvalues -- -0.29662 -0.28457 -0.28134 -0.27327 -0.26011 Alpha occ. eigenvalues -- -0.25664 -0.25188 -0.22010 Alpha virt. eigenvalues -- -0.00256 0.00164 0.04865 0.07958 0.08430 Alpha virt. eigenvalues -- 0.09303 0.10290 0.10610 0.10991 0.11216 Alpha virt. eigenvalues -- 0.12594 0.12774 0.13495 0.14422 0.14660 Alpha virt. eigenvalues -- 0.14964 0.15291 0.15328 0.15923 0.16489 Alpha virt. eigenvalues -- 0.16716 0.17167 0.17312 0.18164 0.18912 Alpha virt. eigenvalues -- 0.19523 0.19941 0.20158 0.21453 0.22109 Alpha virt. eigenvalues -- 0.22676 0.24148 0.24614 0.25607 0.26569 Alpha virt. eigenvalues -- 0.26897 0.28506 0.29183 0.29815 0.30910 Alpha virt. eigenvalues -- 0.32401 0.34483 0.35084 0.36208 0.37349 Alpha virt. eigenvalues -- 0.47549 0.49708 0.50092 0.50455 0.51662 Alpha virt. eigenvalues -- 0.52030 0.52951 0.53185 0.53863 0.54059 Alpha virt. eigenvalues -- 0.54515 0.55738 0.56007 0.56305 0.56539 Alpha virt. eigenvalues -- 0.57667 0.59053 0.59264 0.59767 0.59994 Alpha virt. eigenvalues -- 0.60413 0.60923 0.61449 0.62245 0.63933 Alpha virt. eigenvalues -- 0.64531 0.65756 0.66046 0.67308 0.69137 Alpha virt. eigenvalues -- 0.70244 0.72874 0.73318 0.73850 0.74662 Alpha virt. eigenvalues -- 0.75994 0.76865 0.77656 0.78434 0.79610 Alpha virt. eigenvalues -- 0.80630 0.82003 0.82518 0.83241 0.84275 Alpha virt. eigenvalues -- 0.84358 0.84898 0.85341 0.85568 0.86123 Alpha virt. eigenvalues -- 0.86631 0.87122 0.87966 0.88401 0.89024 Alpha virt. eigenvalues -- 0.90026 0.90393 0.90967 0.91776 0.92273 Alpha virt. eigenvalues -- 0.93210 0.94356 0.95143 0.96096 0.97970 Alpha virt. eigenvalues -- 0.99186 0.99686 0.99714 1.01431 1.02011 Alpha virt. eigenvalues -- 1.03489 1.04251 1.04683 1.05107 1.08081 Alpha virt. eigenvalues -- 1.08949 1.10753 1.11706 1.14231 1.14727 Alpha virt. eigenvalues -- 1.15216 1.15822 1.17214 1.18171 1.19721 Alpha virt. eigenvalues -- 1.21681 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-0.000000 0.000000 30 H -0.000029 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H 0.585750 -0.005745 0.000003 -0.000000 -0.000002 -0.000000 32 H -0.005745 0.583623 0.000346 0.000082 0.001135 -0.000000 33 H 0.000003 0.000346 0.652570 0.005239 -0.000585 -0.000032 34 H -0.000000 0.000082 0.005239 0.633872 0.006518 0.012394 35 H -0.000002 0.001135 -0.000585 0.006518 0.643578 0.003871 36 O -0.000000 -0.000000 -0.000032 0.012394 0.003871 8.245111 37 C 0.000000 0.000000 0.000001 -0.000264 -0.000195 0.239540 38 H 0.000000 0.000000 0.000000 0.000008 0.000003 -0.036370 39 H 0.000000 -0.000000 -0.000000 0.000032 0.000005 -0.035707 40 H -0.000000 0.000000 -0.000000 -0.000009 0.000004 -0.032220 41 H 0.000000 -0.000001 0.000008 0.000264 -0.004161 -0.045390 42 H -0.000000 0.000451 0.000016 0.006399 0.006912 0.000005 37 38 39 40 41 42 1 C 0.000033 0.000121 -0.000011 0.000003 -0.000374 0.361642 2 O -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.041234 3 H 0.000001 -0.000000 -0.000000 0.000000 -0.000001 0.007742 4 C -0.000183 0.000451 0.000139 -0.000034 0.005796 -0.045655 5 C -0.000079 -0.000146 0.000003 -0.000000 -0.000094 -0.006747 6 O 0.000001 -0.000002 0.000000 0.000000 0.000001 -0.000047 7 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000467 8 H 0.000002 -0.000003 -0.000000 -0.000000 0.000008 0.006061 9 H -0.000005 0.000265 -0.000001 0.000000 -0.000012 -0.000066 10 H 0.000541 -0.001528 0.000083 -0.000033 0.000153 0.006295 11 O -0.001299 0.010062 -0.001069 0.000013 -0.053054 0.002819 12 C -0.032050 -0.006846 -0.008878 0.005034 0.378290 0.000578 13 C 0.006006 0.000022 -0.000078 -0.000179 -0.047277 -0.007591 14 C 0.000283 -0.000063 0.000019 0.000000 0.005495 -0.043189 15 O 0.000000 -0.000000 0.000000 -0.000000 -0.000065 0.000235 16 C 0.000010 0.000000 -0.000001 -0.000000 -0.000363 -0.000120 17 O -0.000115 -0.000005 -0.000002 0.000003 0.000594 -0.000034 18 C -0.000000 0.000000 0.000000 0.000000 0.000004 -0.000013 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000061 20 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000002 21 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 C 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 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000451 33 H 0.000001 0.000000 -0.000000 -0.000000 0.000008 0.000016 34 H -0.000264 0.000008 0.000032 -0.000009 0.000264 0.006399 35 H -0.000195 0.000003 0.000005 0.000004 -0.004161 0.006912 36 O 0.239540 -0.036370 -0.035707 -0.032220 -0.045390 0.000005 37 C 4.887956 0.368458 0.364627 0.384836 -0.007676 0.000002 38 H 0.368458 0.586749 -0.044833 -0.033396 -0.001526 -0.000001 39 H 0.364627 -0.044833 0.600682 -0.031126 0.012446 -0.000000 40 H 0.384836 -0.033396 -0.031126 0.542063 -0.000109 0.000000 41 H -0.007676 -0.001526 0.012446 -0.000109 0.616543 -0.000044 42 H 0.000002 -0.000001 -0.000000 0.000000 -0.000044 0.590934 Mulliken charges: 1 1 C 0.097056 2 O -0.627121 3 H 0.400995 4 C 0.096581 5 C -0.034622 6 O -0.639284 7 H 0.408840 8 H 0.124784 9 H 0.154578 10 H 0.130355 11 O -0.514870 12 C 0.330726 13 C 0.135650 14 C 0.096676 15 O -0.522768 16 C 0.285556 17 O -0.522023 18 C 0.156403 19 C -0.171498 20 C -0.175267 21 C 0.380217 22 C -0.198380 23 C -0.188752 24 H 0.132471 25 H 0.132903 26 O -0.504926 27 C -0.215951 28 H 0.153111 29 H 0.153451 30 H 0.171278 31 H 0.140366 32 H 0.140836 33 H 0.128373 34 H 0.139715 35 H 0.138115 36 O -0.466267 37 C -0.210430 38 H 0.158579 39 H 0.143671 40 H 0.165151 41 H 0.140541 42 H 0.155179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252236 2 O -0.226126 4 C 0.226936 5 C 0.244741 6 O -0.230443 11 O -0.514870 12 C 0.471267 13 C 0.273766 14 C 0.236391 15 O -0.522768 16 C 0.413930 17 O -0.522023 18 C 0.156403 19 C -0.030663 20 C -0.034901 21 C 0.380217 22 C -0.065477 23 C -0.056281 26 O -0.504926 27 C 0.261889 36 O -0.466267 37 C 0.256970 APT charges: 1 1 C 0.426588 2 O -0.626900 3 H 0.257875 4 C 0.381990 5 C 0.512546 6 O -0.647495 7 H 0.340842 8 H -0.082720 9 H -0.038256 10 H -0.064981 11 O -0.819993 12 C 0.954682 13 C 0.404266 14 C 0.413883 15 O -0.824909 16 C 1.122133 17 O -0.838077 18 C -0.238511 19 C 0.054917 20 C -0.160019 21 C 0.675966 22 C -0.192833 23 C 0.090749 24 H 0.025160 25 H 0.030599 26 O -0.956454 27 C 0.577217 28 H -0.047777 29 H -0.046842 30 H -0.015751 31 H 0.035806 32 H 0.047340 33 H -0.112156 34 H -0.066060 35 H -0.070241 36 O -0.825191 37 C 0.545938 38 H -0.040608 39 H -0.056877 40 H -0.019641 41 H -0.081102 42 H -0.025104 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401484 2 O -0.369025 4 C 0.317009 5 C 0.391570 6 O -0.306654 11 O -0.819993 12 C 0.873580 13 C 0.334026 14 C 0.347823 15 O -0.824909 16 C 1.009977 17 O -0.838077 18 C -0.238511 19 C 0.102257 20 C -0.124214 21 C 0.675966 22 C -0.162234 23 C 0.115909 26 O -0.956454 27 C 0.466847 36 O -0.825191 37 C 0.428812 Electronic spatial extent (au): = 9878.6127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1648 Y= 2.8014 Z= -0.8398 Tot= 3.6386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.7272 YY= -129.6518 ZZ= -124.0961 XY= -6.9460 XZ= 0.3452 YZ= -2.3666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0978 YY= -5.8268 ZZ= -0.2711 XY= -6.9460 XZ= 0.3452 YZ= -2.3666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 244.9811 YYY= 24.6310 ZZZ= -16.5210 XYY= -16.5066 XXY= 109.1617 XXZ= -27.9133 XZZ= -27.9630 YZZ= -2.2075 YYZ= 7.7186 XYZ= -12.1494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9522.6093 YYYY= -1586.9152 ZZZZ= -558.8586 XXXY= -207.2341 XXXZ= 6.9414 YYYX= -118.0586 YYYZ= 4.9468 ZZZX= 61.7335 ZZZY= 18.9509 XXYY= -2051.7998 XXZZ= -1811.6787 YYZZ= -345.1476 XXYZ= 9.9562 YYXZ= 6.7061 ZZXY= 35.8584 N-N= 1.903446229176D+03 E-N=-6.399871769172D+03 KE= 1.100342466482D+03 Exact polarizability: 249.278 2.747 154.609 5.434 -18.048 134.247 Approx polarizability: 301.015 5.041 236.551 12.568 -39.635 220.484 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 --- -3.3144 -2.2611 -0.6938 -0.0008 -0.0003 0.0008 Low frequencies --- 11.5229 25.8600 39.2221 Diagonal vibrational polarizability: 97.1915237 82.8647161 107.3592532 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 -- 11.5028 25.8589 39.2213 Red. masses -- 4.5261 4.5061 5.0554 Frc consts -- 0.0004 0.0018 0.0046 IR Inten -- 0.4623 0.1621 0.3707 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.04 -0.02 0.05 -0.04 -0.03 -0.03 2 8 -0.01 -0.00 0.02 -0.03 -0.03 0.06 -0.10 0.01 -0.04 3 1 -0.06 -0.01 0.03 0.01 -0.04 0.04 -0.08 0.03 -0.03 4 6 0.04 -0.00 0.05 -0.04 0.03 -0.02 0.00 0.01 0.01 5 6 0.08 -0.01 0.11 -0.10 0.07 -0.05 -0.04 0.04 -0.01 6 8 0.05 -0.02 0.14 -0.09 0.08 -0.06 -0.10 0.12 -0.05 7 1 0.03 -0.02 0.11 -0.08 0.04 -0.02 -0.13 0.09 -0.06 8 1 0.13 0.00 0.09 -0.15 0.07 -0.02 -0.06 -0.02 -0.04 9 1 0.09 -0.01 0.14 -0.09 0.10 -0.09 0.00 0.07 0.02 10 1 -0.01 -0.01 0.07 0.01 0.02 -0.05 0.02 0.07 0.03 11 8 0.08 0.01 0.03 -0.05 0.04 -0.02 0.06 -0.04 0.04 12 6 0.05 0.02 -0.03 -0.01 0.00 -0.01 0.08 -0.05 0.04 13 6 0.04 0.03 -0.08 -0.02 -0.04 0.05 0.04 -0.08 -0.03 14 6 -0.01 0.01 -0.06 -0.00 -0.05 0.06 -0.01 -0.06 -0.03 15 8 -0.02 0.02 -0.11 -0.00 -0.08 0.10 -0.02 -0.09 -0.05 16 6 0.00 0.01 -0.11 -0.01 -0.08 0.07 -0.00 -0.10 -0.08 17 8 0.00 0.04 -0.15 0.02 -0.07 0.08 0.03 -0.08 -0.07 18 6 -0.01 -0.01 -0.07 0.01 -0.05 0.03 -0.00 -0.09 -0.09 19 6 -0.03 -0.11 -0.18 0.08 -0.14 -0.10 0.00 -0.00 0.01 20 6 -0.05 -0.11 -0.13 0.10 -0.12 -0.14 0.00 0.07 0.06 21 6 -0.05 -0.03 0.02 0.05 0.01 -0.05 -0.01 0.06 0.02 22 6 -0.03 0.07 0.12 -0.02 0.11 0.08 -0.01 -0.04 -0.10 23 6 -0.01 0.07 0.07 -0.04 0.07 0.11 -0.01 -0.12 -0.14 24 1 0.01 0.15 0.15 -0.09 0.15 0.21 -0.01 -0.18 -0.22 25 1 -0.02 0.13 0.24 -0.06 0.20 0.15 -0.02 -0.06 -0.14 26 8 -0.06 -0.04 0.05 0.07 0.03 -0.10 -0.01 0.15 0.10 27 6 -0.06 0.05 0.21 0.02 0.17 0.00 -0.03 0.19 0.11 28 1 0.01 0.18 0.21 0.03 0.32 -0.01 0.05 0.11 0.13 29 1 -0.12 0.01 0.32 -0.06 0.13 0.14 -0.12 0.21 0.02 30 1 -0.08 0.02 0.21 0.05 0.17 -0.05 -0.04 0.29 0.21 31 1 -0.06 -0.19 -0.21 0.15 -0.19 -0.24 0.01 0.14 0.15 32 1 -0.03 -0.17 -0.29 0.12 -0.23 -0.17 0.01 0.02 0.06 33 1 0.03 -0.01 -0.12 -0.04 -0.09 0.06 -0.02 -0.11 -0.08 34 1 -0.05 0.00 -0.04 0.03 -0.06 0.04 -0.01 -0.03 -0.01 35 1 0.09 0.04 -0.09 -0.06 -0.02 0.07 0.07 -0.09 -0.05 36 8 -0.02 0.00 -0.01 0.05 -0.01 -0.04 0.07 -0.00 0.08 37 6 -0.01 -0.01 0.04 0.07 0.03 -0.10 0.12 0.04 0.16 38 1 0.01 -0.01 0.08 0.04 0.06 -0.12 0.11 0.07 0.19 39 1 0.02 0.00 0.02 0.06 0.04 -0.10 0.20 0.00 0.17 40 1 -0.06 -0.01 0.04 0.12 0.02 -0.11 0.11 0.08 0.19 41 1 0.08 0.02 -0.04 -0.03 0.02 -0.01 0.13 -0.09 0.06 42 1 0.07 0.02 -0.02 -0.09 -0.01 0.08 -0.05 -0.06 -0.04 4 5 6 A A A Frequencies -- 69.4598 76.6527 87.2441 Red. masses -- 5.0510 3.8033 3.7783 Frc consts -- 0.0144 0.0132 0.0169 IR Inten -- 2.8457 0.6608 1.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.09 0.04 -0.05 0.07 0.03 0.01 0.06 2 8 0.07 -0.09 0.16 0.11 -0.16 0.15 0.11 -0.05 0.09 3 1 0.19 -0.15 0.08 0.15 -0.25 0.08 0.14 -0.11 0.05 4 6 0.06 0.01 0.04 0.01 -0.04 -0.03 0.00 0.00 -0.01 5 6 -0.05 0.07 -0.07 -0.04 -0.01 -0.07 -0.02 -0.00 -0.05 6 8 -0.11 0.22 -0.18 0.03 -0.05 -0.08 0.06 -0.04 -0.06 7 1 -0.13 0.12 -0.11 0.06 -0.09 0.02 0.10 -0.05 0.01 8 1 -0.15 -0.06 -0.10 -0.10 0.02 -0.01 -0.06 0.04 -0.00 9 1 -0.00 0.11 -0.05 -0.07 0.00 -0.15 -0.06 -0.01 -0.11 10 1 0.13 0.06 0.02 0.06 -0.05 -0.07 0.03 -0.02 -0.04 11 8 0.08 -0.03 0.07 -0.03 -0.01 -0.04 -0.04 0.02 -0.01 12 6 0.03 0.00 0.02 -0.01 -0.01 -0.01 -0.03 0.02 0.02 13 6 0.04 0.04 -0.03 -0.01 -0.00 -0.03 -0.01 0.03 0.05 14 6 0.03 -0.02 0.03 -0.01 -0.04 0.00 0.00 0.03 0.04 15 8 0.02 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.05 0.02 16 6 0.02 0.00 -0.05 -0.02 0.01 -0.04 -0.01 0.06 0.02 17 8 -0.01 0.06 -0.13 -0.05 0.02 -0.07 0.01 0.02 0.07 18 6 0.01 0.02 -0.01 -0.03 0.03 -0.00 -0.00 0.02 -0.04 19 6 0.00 0.01 -0.02 -0.04 0.02 -0.01 -0.03 0.03 -0.02 20 6 -0.00 0.01 -0.01 -0.04 0.02 -0.00 -0.03 -0.02 -0.05 21 6 0.00 0.00 0.01 -0.04 0.02 0.02 -0.01 -0.08 -0.10 22 6 0.01 0.02 0.03 -0.03 0.04 0.04 0.02 -0.12 -0.15 23 6 0.02 0.03 0.01 -0.03 0.05 0.03 0.02 -0.07 -0.12 24 1 0.03 0.04 0.02 -0.02 0.06 0.04 0.04 -0.09 -0.15 25 1 0.02 0.02 0.04 -0.03 0.05 0.06 0.04 -0.18 -0.21 26 8 -0.00 -0.02 0.01 -0.04 0.00 0.01 -0.02 -0.10 -0.09 27 6 0.02 -0.06 -0.03 -0.02 -0.07 -0.06 -0.05 0.12 0.22 28 1 -0.02 -0.07 -0.03 -0.09 -0.10 -0.07 0.20 0.26 0.24 29 1 0.07 -0.06 -0.03 0.06 -0.06 -0.08 -0.28 0.08 0.31 30 1 0.01 -0.10 -0.05 -0.02 -0.11 -0.10 -0.08 0.21 0.35 31 1 -0.01 -0.01 -0.02 -0.05 0.01 -0.01 -0.05 -0.00 -0.02 32 1 -0.00 0.01 -0.04 -0.04 0.01 -0.04 -0.05 0.09 0.04 33 1 0.03 -0.06 -0.08 -0.01 -0.01 -0.05 -0.04 0.09 0.04 34 1 -0.01 -0.07 0.01 -0.05 -0.07 -0.00 -0.02 0.03 0.05 35 1 0.12 0.09 -0.02 0.03 0.02 -0.02 -0.03 0.03 0.05 36 8 -0.06 -0.03 0.03 0.01 0.04 0.02 0.00 0.04 0.02 37 6 -0.21 -0.20 0.05 0.19 0.21 0.11 -0.03 0.01 -0.01 38 1 -0.15 -0.35 -0.02 0.16 0.37 0.27 -0.04 -0.02 -0.08 39 1 -0.35 -0.20 0.11 0.41 0.21 0.03 -0.09 -0.02 0.04 40 1 -0.25 -0.17 0.07 0.14 0.19 0.11 0.02 0.04 0.00 41 1 0.05 0.02 0.01 -0.00 -0.05 0.02 -0.06 0.01 0.03 42 1 0.05 0.05 0.14 0.04 0.05 0.13 0.03 0.07 0.10 7 8 9 A A A Frequencies -- 115.0211 120.5601 142.1558 Red. masses -- 1.9899 4.4153 2.2690 Frc consts -- 0.0155 0.0378 0.0270 IR Inten -- 1.4701 1.0504 0.6503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.03 0.02 -0.04 -0.01 0.04 0.02 2 8 0.02 -0.02 0.02 -0.02 0.01 -0.03 0.04 0.04 0.00 3 1 -0.01 -0.06 0.01 -0.09 0.01 -0.01 0.00 0.04 0.02 4 6 -0.02 0.03 -0.05 -0.02 0.03 -0.04 -0.01 0.04 0.00 5 6 -0.03 0.05 -0.03 -0.02 0.03 -0.02 -0.03 0.04 -0.04 6 8 0.07 -0.08 0.03 0.04 -0.06 0.03 0.12 -0.05 -0.05 7 1 0.11 -0.06 0.08 0.06 -0.04 0.05 0.19 -0.00 0.01 8 1 -0.05 0.17 0.06 -0.02 0.11 0.03 -0.08 0.12 0.04 9 1 -0.08 0.06 -0.14 -0.05 0.03 -0.09 -0.11 0.02 -0.16 10 1 0.00 0.02 -0.07 -0.02 0.03 -0.04 0.02 0.07 0.00 11 8 -0.03 0.04 -0.06 -0.00 0.01 -0.04 0.01 0.02 0.03 12 6 0.02 0.02 0.01 -0.05 0.05 -0.07 -0.00 0.03 0.02 13 6 0.00 -0.00 -0.01 -0.04 0.07 -0.11 0.01 0.03 0.03 14 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.05 -0.00 0.03 0.04 15 8 -0.02 -0.02 -0.00 0.01 -0.07 0.08 -0.02 -0.00 0.03 16 6 -0.00 -0.03 -0.01 0.03 -0.08 0.01 -0.01 -0.02 0.00 17 8 0.02 -0.02 -0.01 -0.04 0.04 -0.15 0.04 -0.02 0.04 18 6 -0.00 -0.04 -0.02 0.02 -0.05 0.10 -0.00 -0.06 -0.05 19 6 0.00 -0.04 -0.02 0.06 -0.03 0.11 0.00 -0.08 -0.08 20 6 0.00 -0.01 -0.00 0.09 -0.03 0.06 -0.00 -0.05 -0.05 21 6 -0.01 0.01 0.02 0.07 -0.05 -0.00 -0.01 0.01 0.01 22 6 -0.01 0.01 0.01 0.03 -0.04 0.01 -0.01 -0.02 -0.02 23 6 -0.01 -0.02 -0.00 0.01 -0.05 0.06 -0.01 -0.04 -0.04 24 1 -0.02 -0.02 0.00 -0.01 -0.07 0.05 -0.01 -0.04 -0.04 25 1 -0.02 0.02 0.03 0.01 -0.05 -0.03 -0.02 0.00 0.00 26 8 -0.01 0.05 0.04 0.11 -0.06 -0.09 -0.03 0.09 0.11 27 6 -0.00 -0.01 -0.04 0.05 0.09 0.01 -0.01 -0.02 -0.04 28 1 -0.05 -0.07 -0.05 0.09 0.21 0.00 -0.05 -0.19 -0.03 29 1 0.04 0.01 -0.10 -0.06 0.05 0.11 0.04 0.03 -0.20 30 1 0.01 -0.00 -0.05 0.08 0.12 -0.01 -0.01 0.02 0.00 31 1 0.01 -0.01 -0.00 0.11 -0.03 0.05 0.00 -0.05 -0.05 32 1 0.01 -0.06 -0.03 0.08 -0.03 0.15 0.01 -0.10 -0.11 33 1 -0.00 -0.04 -0.01 0.11 -0.18 -0.04 -0.04 -0.01 0.01 34 1 -0.00 0.01 -0.01 0.05 -0.07 -0.12 0.00 0.04 0.04 35 1 -0.01 -0.01 -0.01 -0.02 0.10 -0.09 -0.02 0.03 0.04 36 8 0.07 0.11 0.06 -0.16 0.08 -0.00 -0.04 -0.01 -0.00 37 6 -0.06 -0.04 0.05 -0.12 0.07 0.20 -0.05 -0.02 0.01 38 1 -0.15 -0.20 -0.42 -0.02 0.07 0.47 0.11 -0.02 0.45 39 1 -0.35 -0.31 0.41 0.07 0.14 0.06 0.11 0.26 -0.31 40 1 0.21 0.28 0.18 -0.37 0.00 0.21 -0.38 -0.35 -0.11 41 1 0.02 -0.04 0.05 -0.01 0.02 -0.06 -0.01 0.05 0.00 42 1 -0.03 0.04 0.02 -0.03 0.02 -0.03 -0.02 0.04 0.03 10 11 12 A A A Frequencies -- 163.2523 170.6382 182.3951 Red. masses -- 4.8545 2.5891 3.3422 Frc consts -- 0.0762 0.0444 0.0655 IR Inten -- 4.9774 1.3456 2.0281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.03 -0.03 -0.02 -0.03 -0.02 0.03 2 8 0.00 0.10 -0.07 -0.06 -0.04 -0.00 -0.06 0.07 -0.05 3 1 -0.04 0.19 -0.00 -0.16 -0.04 0.03 -0.16 0.15 0.03 4 6 0.03 0.04 0.06 -0.02 0.03 -0.06 -0.02 -0.00 0.04 5 6 -0.02 0.04 -0.04 -0.10 0.14 -0.04 -0.07 0.02 -0.01 6 8 0.19 -0.04 -0.10 -0.01 -0.05 0.08 0.03 -0.05 -0.03 7 1 0.30 0.07 -0.06 0.03 -0.08 0.17 0.08 -0.01 0.01 8 1 -0.11 0.11 0.06 -0.19 0.32 0.12 -0.15 0.07 0.06 9 1 -0.13 0.01 -0.19 -0.14 0.23 -0.25 -0.13 0.03 -0.13 10 1 0.08 0.12 0.07 0.05 0.05 -0.08 0.02 0.04 0.04 11 8 0.09 -0.02 0.10 -0.00 -0.00 -0.04 0.01 -0.04 0.06 12 6 0.07 -0.01 0.06 0.04 -0.04 0.01 -0.04 -0.01 -0.00 13 6 0.06 0.01 0.03 0.02 -0.06 0.01 -0.01 0.02 0.01 14 6 0.01 -0.02 0.07 0.01 -0.04 -0.01 0.02 -0.05 0.08 15 8 -0.02 -0.06 0.05 0.03 -0.01 -0.03 0.04 -0.07 0.16 16 6 -0.02 -0.06 -0.03 -0.00 0.02 -0.02 -0.02 -0.02 -0.02 17 8 -0.03 0.05 -0.15 0.00 -0.04 0.02 -0.03 0.04 -0.07 18 6 -0.06 -0.02 0.06 0.01 0.07 -0.02 0.03 0.07 -0.06 19 6 -0.07 0.02 0.10 -0.01 0.09 0.01 0.03 0.05 -0.09 20 6 -0.07 0.02 0.09 -0.02 0.08 0.01 0.02 0.03 -0.08 21 6 -0.08 -0.02 0.01 0.00 0.03 -0.01 0.03 0.04 -0.04 22 6 -0.09 0.01 0.05 0.02 0.06 0.01 0.05 0.04 -0.05 23 6 -0.09 -0.00 0.06 0.02 0.07 -0.00 0.05 0.05 -0.06 24 1 -0.11 -0.01 0.05 0.04 0.08 -0.00 0.06 0.06 -0.06 25 1 -0.10 0.01 0.03 0.03 0.05 0.02 0.07 0.03 -0.04 26 8 -0.04 -0.07 -0.13 -0.01 -0.07 -0.06 -0.01 0.01 0.05 27 6 -0.12 0.09 -0.06 0.03 -0.05 0.06 0.09 -0.12 0.11 28 1 -0.17 0.30 -0.08 0.05 0.09 0.06 0.18 -0.20 0.12 29 1 -0.19 0.03 0.13 0.06 -0.09 0.21 0.16 -0.09 0.03 30 1 -0.05 0.06 -0.19 0.00 -0.15 0.02 0.00 -0.16 0.22 31 1 -0.05 0.03 0.10 -0.03 0.08 0.02 0.01 0.03 -0.09 32 1 -0.08 0.03 0.12 -0.02 0.11 0.02 0.03 0.05 -0.10 33 1 0.01 -0.15 -0.08 -0.04 0.04 -0.01 -0.10 -0.11 -0.07 34 1 0.01 -0.01 0.08 0.01 -0.03 -0.00 0.07 -0.09 0.03 35 1 0.18 0.06 0.02 0.02 -0.08 -0.01 0.04 0.09 0.04 36 8 0.09 -0.07 0.02 0.08 -0.01 0.02 -0.10 -0.07 -0.02 37 6 0.08 -0.04 -0.10 0.00 -0.10 0.03 0.02 0.06 -0.00 38 1 0.03 -0.01 -0.19 0.15 -0.17 0.31 -0.14 0.17 -0.28 39 1 0.01 -0.05 -0.06 0.05 0.11 -0.17 0.01 -0.17 0.21 40 1 0.20 -0.04 -0.12 -0.26 -0.32 -0.04 0.29 0.30 0.08 41 1 0.07 0.03 0.03 0.05 -0.07 0.03 -0.04 0.03 -0.03 42 1 -0.04 -0.06 -0.00 -0.06 -0.03 -0.00 -0.08 -0.10 0.00 13 14 15 A A A Frequencies -- 209.2852 227.4892 232.9095 Red. masses -- 3.7559 2.4978 4.1647 Frc consts -- 0.0969 0.0762 0.1331 IR Inten -- 4.9601 0.1310 3.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.02 0.03 0.02 -0.07 0.03 0.04 2 8 0.07 0.04 -0.08 -0.06 -0.00 0.07 -0.11 0.01 0.07 3 1 0.35 0.08 -0.14 -0.13 -0.04 0.07 -0.09 -0.01 0.06 4 6 0.01 -0.04 -0.04 -0.01 0.03 0.05 -0.08 -0.00 0.04 5 6 0.10 -0.09 0.03 0.06 -0.07 0.02 -0.01 -0.14 0.01 6 8 -0.06 0.03 0.03 0.09 0.02 -0.09 0.01 -0.06 -0.09 7 1 -0.14 0.08 -0.15 0.12 0.04 -0.08 0.03 -0.00 -0.11 8 1 0.23 -0.20 -0.11 0.11 -0.15 -0.07 0.06 -0.22 -0.09 9 1 0.18 -0.13 0.24 0.04 -0.16 0.12 -0.03 -0.24 0.12 10 1 -0.04 -0.13 -0.07 -0.05 0.01 0.06 -0.12 -0.04 0.05 11 8 -0.04 0.05 -0.11 -0.01 0.06 0.02 -0.09 0.04 0.01 12 6 0.02 0.04 -0.01 -0.00 0.03 -0.03 0.01 -0.00 0.09 13 6 0.02 0.02 0.03 -0.02 -0.02 -0.02 -0.01 0.00 0.00 14 6 0.05 -0.05 0.09 -0.02 0.00 -0.04 -0.07 0.02 0.00 15 8 0.05 -0.11 0.21 -0.03 -0.04 -0.03 -0.08 0.02 -0.06 16 6 -0.02 -0.07 -0.00 -0.01 -0.06 -0.02 -0.03 0.00 -0.03 17 8 0.01 0.00 -0.04 0.07 -0.10 0.08 -0.10 0.07 -0.15 18 6 -0.01 0.02 -0.04 0.01 -0.04 -0.07 -0.01 -0.00 0.04 19 6 -0.04 0.03 -0.03 0.01 0.02 -0.00 0.05 -0.01 0.02 20 6 -0.05 0.03 -0.02 -0.00 0.07 0.04 0.08 0.01 -0.02 21 6 -0.06 0.03 -0.02 -0.00 0.06 0.01 0.08 0.01 -0.02 22 6 -0.03 0.04 -0.02 -0.01 0.06 0.02 0.03 0.00 -0.02 23 6 -0.03 0.04 -0.04 -0.01 -0.00 -0.04 0.00 -0.01 0.02 24 1 -0.03 0.03 -0.04 -0.01 -0.01 -0.05 -0.00 -0.01 0.02 25 1 -0.02 0.03 0.00 -0.02 0.10 0.06 0.01 0.01 -0.06 26 8 -0.07 -0.02 -0.02 -0.00 -0.03 -0.04 0.07 0.01 0.01 27 6 -0.05 -0.04 0.02 0.04 -0.04 0.05 0.14 -0.05 0.06 28 1 -0.05 0.01 0.02 -0.15 0.35 -0.00 0.29 -0.19 0.09 29 1 -0.01 -0.05 0.08 0.25 -0.14 0.47 0.12 -0.01 -0.09 30 1 -0.06 -0.10 0.00 0.06 -0.38 -0.27 0.06 0.01 0.24 31 1 -0.05 0.03 -0.02 0.01 0.10 0.07 0.09 0.00 -0.03 32 1 -0.05 0.04 -0.04 0.01 0.03 0.02 0.09 -0.04 0.04 33 1 -0.13 -0.18 -0.06 -0.06 -0.02 -0.00 0.06 -0.03 -0.05 34 1 0.12 -0.07 0.03 -0.01 0.00 -0.04 -0.11 0.05 0.04 35 1 0.04 0.08 0.07 -0.11 -0.04 -0.01 0.11 -0.01 -0.04 36 8 0.11 0.14 0.03 -0.04 0.03 -0.03 0.16 0.09 0.10 37 6 -0.03 -0.02 0.04 -0.03 0.02 0.02 0.02 -0.03 -0.09 38 1 0.12 -0.16 0.23 -0.03 0.01 0.01 0.11 -0.11 0.03 39 1 -0.06 0.14 -0.09 -0.02 -0.01 0.04 -0.10 0.21 -0.26 40 1 -0.26 -0.18 -0.00 -0.04 0.06 0.04 -0.09 -0.28 -0.22 41 1 -0.02 -0.03 0.04 0.04 0.05 -0.05 0.00 -0.08 0.14 42 1 -0.04 -0.07 0.00 0.01 0.06 0.02 -0.05 0.04 0.04 16 17 18 A A A Frequencies -- 251.2048 272.6834 304.7557 Red. masses -- 1.7900 1.9205 1.9487 Frc consts -- 0.0666 0.0841 0.1066 IR Inten -- 4.0326 29.1729 90.2824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.02 0.03 -0.01 -0.05 0.03 0.03 2 8 0.09 0.02 -0.04 0.09 0.01 -0.03 -0.10 0.02 0.05 3 1 0.35 0.02 -0.12 0.63 -0.05 -0.22 0.73 -0.05 -0.24 4 6 -0.03 -0.02 -0.02 -0.03 0.03 -0.01 -0.06 0.05 -0.00 5 6 -0.06 0.02 -0.00 -0.00 0.03 0.02 -0.01 -0.02 -0.00 6 8 -0.07 -0.03 0.05 0.02 0.01 0.03 0.03 -0.04 0.00 7 1 -0.09 0.01 -0.01 0.02 0.17 -0.12 0.05 0.27 -0.27 8 1 -0.08 0.06 0.04 0.02 0.06 0.02 0.06 -0.00 -0.03 9 1 -0.05 0.05 -0.05 -0.01 0.02 0.02 -0.03 -0.07 0.05 10 1 -0.01 -0.00 -0.02 -0.03 0.05 0.01 -0.06 0.04 -0.00 11 8 -0.01 -0.04 0.01 0.02 -0.00 0.02 -0.05 0.05 -0.00 12 6 -0.02 -0.01 0.04 -0.00 0.00 0.00 0.00 -0.02 -0.02 13 6 0.02 0.03 0.03 -0.00 -0.01 0.01 0.00 -0.03 0.00 14 6 -0.02 0.04 0.04 -0.04 0.02 -0.00 0.01 -0.02 0.01 15 8 -0.04 0.03 -0.02 -0.07 -0.02 -0.05 0.03 -0.00 -0.00 16 6 -0.01 0.00 -0.02 -0.02 -0.05 -0.02 0.01 0.03 -0.01 17 8 -0.01 0.04 -0.05 0.02 -0.05 0.01 -0.01 0.00 -0.01 18 6 0.00 -0.04 -0.02 -0.03 -0.05 -0.00 0.03 0.05 -0.02 19 6 0.02 -0.03 -0.01 0.01 -0.01 0.03 0.00 0.04 -0.03 20 6 0.02 -0.00 0.01 0.02 0.05 0.03 -0.02 -0.02 -0.00 21 6 0.02 0.01 0.02 0.00 0.05 -0.02 0.01 -0.04 0.03 22 6 0.01 -0.02 -0.01 -0.04 0.07 0.01 0.05 -0.04 0.03 23 6 0.01 -0.06 -0.04 -0.06 0.01 0.03 0.07 0.02 -0.00 24 1 0.01 -0.07 -0.06 -0.10 0.01 0.03 0.13 0.03 -0.00 25 1 -0.00 0.01 0.02 -0.05 0.08 -0.01 0.07 -0.06 0.04 26 8 0.03 0.02 0.03 0.00 -0.02 -0.07 0.02 -0.02 0.03 27 6 0.04 0.00 0.01 0.07 -0.06 0.05 -0.04 0.04 -0.04 28 1 -0.24 0.38 -0.05 0.34 -0.28 0.10 -0.12 0.06 -0.05 29 1 0.27 -0.09 0.43 -0.04 -0.01 -0.19 -0.09 0.04 -0.03 30 1 0.10 -0.33 -0.37 -0.04 0.08 0.36 0.02 0.09 -0.11 31 1 0.02 0.01 0.02 0.06 0.08 0.04 -0.07 -0.03 -0.00 32 1 0.03 -0.03 0.00 0.03 -0.04 0.05 -0.02 0.06 -0.05 33 1 0.02 0.00 -0.02 -0.01 -0.03 -0.00 -0.01 0.02 -0.02 34 1 -0.04 0.06 0.07 -0.05 0.05 0.02 0.02 -0.01 0.01 35 1 0.07 0.05 0.02 -0.03 -0.02 0.00 0.02 -0.02 0.00 36 8 -0.01 -0.02 0.03 -0.03 -0.03 -0.01 0.00 -0.06 -0.04 37 6 0.01 0.01 -0.03 -0.00 0.00 0.00 0.03 -0.05 0.05 38 1 -0.02 0.05 -0.04 -0.02 0.03 -0.02 0.04 -0.06 0.06 39 1 -0.00 0.04 -0.05 0.02 -0.03 0.02 0.09 -0.12 0.10 40 1 0.05 -0.02 -0.06 0.03 0.03 0.02 0.00 0.02 0.11 41 1 -0.06 -0.02 0.05 0.00 0.02 -0.02 0.02 0.01 -0.05 42 1 -0.02 0.01 0.02 -0.03 0.05 0.02 -0.10 0.05 0.06 19 20 21 A A A Frequencies -- 307.6242 326.1353 330.9462 Red. masses -- 3.8816 3.2048 3.8609 Frc consts -- 0.2164 0.2008 0.2491 IR Inten -- 16.4727 29.9891 12.2834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 -0.01 -0.05 -0.07 -0.08 0.20 -0.12 2 8 -0.04 -0.06 -0.01 -0.07 -0.10 -0.02 0.03 -0.05 0.10 3 1 0.24 -0.12 -0.13 0.41 -0.19 -0.22 -0.18 -0.27 0.04 4 6 0.04 0.04 -0.02 0.03 0.01 -0.01 -0.09 0.13 -0.12 5 6 0.09 0.08 0.02 0.03 0.05 -0.01 0.05 -0.04 -0.07 6 8 0.11 0.09 0.01 0.05 0.02 0.02 -0.07 -0.06 0.03 7 1 0.12 0.19 -0.08 0.06 0.16 -0.12 -0.12 -0.22 0.11 8 1 0.12 0.09 0.01 0.04 0.08 0.02 0.27 -0.04 -0.20 9 1 0.09 0.07 0.04 0.03 0.06 -0.03 0.07 -0.15 0.13 10 1 0.03 0.04 -0.02 0.05 0.10 0.03 -0.17 0.27 -0.00 11 8 0.02 0.02 -0.01 0.08 -0.08 0.08 0.05 -0.07 0.04 12 6 0.02 -0.02 -0.02 -0.02 0.02 0.09 0.03 -0.04 0.06 13 6 -0.06 -0.05 -0.03 -0.05 -0.02 -0.04 0.03 0.04 -0.04 14 6 -0.01 -0.04 -0.06 -0.01 -0.04 -0.07 0.00 0.13 -0.11 15 8 0.02 0.01 0.02 0.03 -0.04 0.03 0.02 -0.03 0.14 16 6 -0.02 0.04 0.10 0.00 -0.01 0.01 0.02 -0.03 0.02 17 8 -0.13 0.04 0.01 -0.01 -0.05 0.02 0.05 0.05 -0.01 18 6 -0.07 0.04 0.17 0.02 0.04 -0.02 0.01 -0.01 0.00 19 6 -0.01 -0.03 0.08 0.00 0.03 -0.02 -0.00 -0.01 0.01 20 6 0.04 -0.07 -0.11 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 21 6 -0.01 0.01 -0.11 0.01 -0.02 0.01 -0.03 0.02 -0.02 22 6 -0.05 -0.03 -0.14 0.03 -0.01 0.01 -0.01 0.02 -0.01 23 6 -0.10 -0.02 0.02 0.04 0.02 -0.01 -0.01 0.01 -0.01 24 1 -0.18 -0.04 0.01 0.08 0.03 -0.01 -0.04 0.00 -0.01 25 1 -0.08 -0.03 -0.19 0.04 -0.03 0.03 -0.01 0.02 -0.01 26 8 -0.05 0.11 0.06 0.00 -0.02 0.02 -0.04 0.00 -0.01 27 6 0.05 -0.05 0.07 -0.03 0.02 -0.02 -0.03 -0.02 0.01 28 1 -0.08 0.13 0.04 -0.08 0.02 -0.03 -0.01 -0.02 0.01 29 1 0.32 -0.09 0.29 -0.06 0.02 -0.02 -0.02 -0.01 0.01 30 1 0.01 -0.35 -0.12 0.00 0.05 -0.05 -0.04 -0.03 0.02 31 1 0.13 -0.09 -0.17 -0.05 -0.02 -0.01 0.02 0.01 -0.01 32 1 0.02 -0.05 0.11 -0.02 0.05 -0.03 -0.01 0.00 0.01 33 1 0.06 0.04 0.10 -0.04 -0.02 0.00 -0.02 -0.10 -0.02 34 1 0.01 -0.05 -0.07 0.04 -0.06 -0.11 0.20 0.17 -0.17 35 1 -0.04 -0.08 -0.05 -0.08 -0.07 -0.07 0.05 -0.07 -0.12 36 8 0.03 -0.04 -0.03 -0.04 0.10 0.15 0.00 -0.10 0.04 37 6 0.04 -0.06 0.03 -0.10 0.14 -0.14 0.05 -0.05 -0.01 38 1 0.05 -0.07 0.04 -0.14 0.20 -0.17 0.01 0.02 -0.04 39 1 0.07 -0.09 0.06 -0.23 0.32 -0.26 0.07 -0.05 -0.02 40 1 0.01 -0.01 0.07 0.03 -0.07 -0.30 0.12 -0.05 -0.03 41 1 0.07 -0.00 -0.04 0.04 -0.07 0.14 0.02 -0.03 0.06 42 1 0.00 -0.01 -0.04 -0.00 -0.03 -0.06 -0.09 0.38 0.01 22 23 24 A A A Frequencies -- 366.0713 400.7360 414.1603 Red. masses -- 5.5739 5.2096 6.8087 Frc consts -- 0.4401 0.4929 0.6881 IR Inten -- 34.0710 8.2411 3.3611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.07 0.05 -0.04 0.00 -0.13 -0.09 -0.09 2 8 0.25 -0.06 -0.11 -0.14 -0.02 0.04 -0.09 -0.20 -0.07 3 1 -0.45 -0.08 0.09 -0.11 -0.01 0.04 0.04 -0.30 -0.17 4 6 -0.10 0.06 0.02 0.10 0.03 -0.17 -0.04 -0.06 0.02 5 6 0.05 0.07 0.13 0.20 0.09 -0.09 -0.06 -0.03 0.06 6 8 0.12 0.18 -0.01 0.08 0.08 0.05 0.02 -0.00 -0.04 7 1 0.14 -0.05 0.25 0.02 0.06 -0.03 0.07 0.07 -0.05 8 1 0.11 0.01 0.05 0.34 0.14 -0.14 -0.09 -0.06 0.06 9 1 0.02 -0.01 0.21 0.28 0.12 0.02 -0.09 -0.06 0.04 10 1 -0.21 0.03 0.07 0.17 -0.01 -0.23 -0.13 0.01 0.11 11 8 -0.11 0.06 0.01 -0.09 -0.03 -0.11 0.27 -0.12 -0.02 12 6 -0.04 -0.05 0.04 -0.08 -0.05 0.08 0.08 0.10 -0.11 13 6 -0.10 -0.08 -0.01 0.01 0.01 0.13 -0.01 0.12 0.04 14 6 -0.09 -0.00 -0.04 0.04 -0.02 0.10 -0.13 0.07 0.06 15 8 -0.07 -0.06 0.05 0.00 0.06 0.02 -0.12 0.11 0.15 16 6 -0.09 -0.02 -0.03 -0.03 0.04 -0.02 -0.09 0.08 0.04 17 8 -0.14 -0.04 -0.03 -0.07 0.09 -0.02 0.00 0.11 0.07 18 6 0.00 0.08 -0.07 -0.03 -0.10 -0.10 -0.04 -0.02 -0.08 19 6 0.01 0.08 -0.07 0.00 -0.12 -0.11 -0.01 -0.03 -0.09 20 6 -0.01 0.00 0.00 -0.02 0.07 0.11 -0.03 0.04 0.06 21 6 0.06 -0.06 0.06 -0.00 0.06 0.10 0.02 -0.00 0.08 22 6 0.07 -0.06 0.06 -0.03 0.01 0.05 -0.01 -0.04 0.05 23 6 0.09 0.03 -0.01 -0.02 -0.08 -0.04 -0.00 -0.03 -0.01 24 1 0.21 0.06 -0.01 -0.01 -0.08 -0.05 0.06 -0.00 0.00 25 1 0.09 -0.07 0.07 -0.04 -0.01 0.02 -0.01 -0.05 0.03 26 8 0.09 -0.04 0.05 0.05 -0.03 -0.07 0.08 -0.02 -0.02 27 6 0.02 0.05 -0.04 0.07 0.00 -0.00 0.08 0.02 -0.01 28 1 -0.06 0.04 -0.05 0.16 -0.01 0.01 0.11 0.02 -0.01 29 1 -0.06 0.04 -0.05 0.02 0.00 -0.03 0.05 0.02 -0.02 30 1 0.09 0.13 -0.09 0.03 0.03 0.08 0.08 0.04 0.02 31 1 -0.14 -0.02 0.02 -0.04 0.11 0.16 -0.11 0.05 0.10 32 1 -0.01 0.10 -0.10 0.03 -0.19 -0.18 -0.00 -0.06 -0.13 33 1 -0.17 -0.05 -0.05 -0.04 0.08 0.00 -0.16 0.06 0.03 34 1 -0.02 0.02 -0.05 0.00 0.05 0.17 -0.11 0.08 0.05 35 1 -0.07 -0.14 -0.05 0.11 0.08 0.14 -0.05 0.14 0.06 36 8 0.01 -0.07 0.02 -0.07 -0.10 0.06 0.10 0.08 -0.15 37 6 0.04 -0.05 0.01 0.00 -0.01 -0.00 0.05 -0.05 0.05 38 1 0.03 -0.03 0.01 -0.06 0.09 -0.02 0.15 -0.19 0.09 39 1 0.05 -0.06 0.01 0.04 -0.01 -0.02 0.07 -0.14 0.12 40 1 0.05 -0.05 0.01 0.09 -0.02 -0.03 -0.12 0.07 0.16 41 1 0.01 -0.04 0.03 -0.17 -0.05 0.10 -0.07 0.15 -0.12 42 1 -0.08 0.07 -0.04 -0.05 -0.07 0.03 -0.11 -0.09 -0.10 25 26 27 A A A Frequencies -- 426.4443 443.2496 463.6830 Red. masses -- 3.2018 4.4255 4.3802 Frc consts -- 0.3431 0.5123 0.5549 IR Inten -- 0.2035 12.4518 6.0152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.07 -0.00 0.04 0.11 0.05 0.03 2 8 -0.02 -0.02 0.00 -0.01 0.00 0.02 0.02 0.11 0.05 3 1 -0.04 -0.02 0.00 -0.17 0.02 0.07 0.15 0.15 0.04 4 6 0.01 0.00 -0.03 -0.00 0.06 -0.12 0.12 0.00 0.02 5 6 0.03 0.01 -0.01 0.10 0.00 -0.08 0.02 -0.01 -0.09 6 8 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.07 -0.07 0.02 7 1 0.00 0.00 -0.00 -0.07 -0.13 0.05 -0.12 -0.12 -0.01 8 1 0.06 0.01 -0.03 0.29 -0.00 -0.19 -0.04 0.02 -0.04 9 1 0.04 0.01 0.01 0.13 -0.08 0.10 0.05 0.06 -0.15 10 1 0.01 0.00 -0.03 0.03 0.13 -0.10 0.21 0.04 -0.01 11 8 0.01 -0.02 -0.02 0.10 -0.05 -0.05 0.02 0.02 0.07 12 6 -0.00 0.00 0.00 0.02 0.04 -0.01 0.02 0.00 -0.01 13 6 0.01 0.01 0.03 0.08 0.01 0.13 -0.08 -0.04 -0.09 14 6 -0.01 0.00 0.04 -0.02 -0.02 0.16 0.01 -0.00 -0.10 15 8 -0.03 0.01 -0.00 -0.11 -0.05 -0.10 0.01 -0.04 0.07 16 6 -0.01 0.00 -0.01 -0.06 -0.07 -0.08 -0.09 0.02 -0.03 17 8 0.01 0.00 -0.00 0.06 -0.09 -0.02 -0.06 -0.04 0.05 18 6 -0.01 -0.00 -0.02 -0.04 0.09 0.03 -0.10 0.04 -0.06 19 6 -0.03 0.15 0.16 -0.03 0.12 0.05 -0.11 0.05 -0.05 20 6 0.02 -0.14 -0.16 -0.02 -0.03 -0.04 -0.12 -0.05 0.02 21 6 0.01 -0.01 0.01 0.04 -0.12 -0.09 -0.01 -0.09 0.06 22 6 -0.03 0.13 0.18 0.01 -0.11 -0.07 -0.10 -0.11 0.08 23 6 0.03 -0.13 -0.16 -0.02 0.13 0.13 -0.05 -0.01 0.00 24 1 0.07 -0.28 -0.34 0.02 0.24 0.25 0.06 0.02 0.01 25 1 -0.06 0.27 0.34 0.02 -0.10 -0.05 -0.07 -0.12 0.11 26 8 0.02 -0.00 -0.00 0.04 0.05 0.07 0.12 0.08 -0.04 27 6 0.02 0.00 -0.01 0.05 0.03 0.00 0.22 0.05 -0.01 28 1 0.05 -0.06 0.00 -0.03 0.04 -0.01 0.30 0.05 0.01 29 1 -0.01 0.02 -0.07 0.11 0.02 0.03 0.31 0.05 0.01 30 1 0.01 0.05 0.05 0.07 -0.02 -0.08 0.13 -0.05 0.06 31 1 0.02 -0.26 -0.30 -0.10 -0.00 0.01 -0.28 -0.09 0.03 32 1 -0.06 0.29 0.35 -0.05 0.17 0.10 -0.14 0.08 -0.06 33 1 -0.01 -0.00 -0.02 -0.07 -0.08 -0.08 -0.20 0.01 -0.03 34 1 -0.03 0.03 0.06 -0.09 0.08 0.26 0.04 -0.09 -0.18 35 1 0.02 0.04 0.05 0.07 0.14 0.21 -0.13 -0.13 -0.12 36 8 -0.01 -0.01 -0.00 -0.05 0.00 -0.01 0.03 0.01 -0.01 37 6 0.00 -0.00 0.00 -0.04 0.04 -0.00 0.02 -0.01 -0.00 38 1 -0.00 0.01 0.00 -0.06 0.07 -0.01 0.03 -0.04 0.00 39 1 0.01 -0.01 0.01 -0.02 0.02 -0.00 0.00 -0.01 0.00 40 1 0.00 0.01 0.01 -0.02 0.05 -0.00 -0.01 -0.01 0.01 41 1 -0.04 0.01 0.01 -0.07 0.06 -0.01 0.12 0.01 -0.03 42 1 -0.03 -0.02 0.01 -0.23 -0.01 0.11 0.21 0.07 -0.01 28 29 30 A A A Frequencies -- 495.9363 504.4829 543.1450 Red. masses -- 4.7456 3.6693 4.1147 Frc consts -- 0.6877 0.5502 0.7152 IR Inten -- 1.2417 10.6998 4.9592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.05 -0.08 -0.03 0.01 0.05 -0.08 -0.10 2 8 -0.00 -0.10 -0.05 0.07 -0.03 -0.05 -0.04 -0.15 -0.10 3 1 -0.10 -0.15 -0.05 -0.08 -0.01 0.01 0.08 -0.22 -0.17 4 6 -0.15 0.01 0.03 -0.06 0.17 -0.01 0.08 0.05 0.05 5 6 -0.09 -0.02 0.13 0.02 -0.03 -0.07 0.02 -0.01 -0.07 6 8 0.06 0.05 -0.02 -0.06 -0.07 0.00 -0.06 -0.06 -0.01 7 1 0.14 0.17 -0.02 -0.12 -0.25 0.10 -0.11 -0.24 0.10 8 1 -0.08 -0.05 0.10 0.23 -0.07 -0.21 -0.01 -0.02 -0.06 9 1 -0.15 -0.09 0.15 -0.00 -0.20 0.14 0.01 -0.02 -0.08 10 1 -0.28 -0.06 0.06 -0.01 0.32 0.05 0.15 0.10 0.05 11 8 -0.08 0.02 -0.04 0.07 0.08 0.12 -0.09 0.21 0.13 12 6 -0.00 -0.04 0.02 0.06 0.06 -0.03 0.02 0.10 0.07 13 6 0.12 0.02 0.01 -0.01 -0.08 0.04 -0.00 0.03 0.05 14 6 0.11 -0.04 0.03 0.06 -0.14 0.08 0.01 0.01 -0.00 15 8 0.15 0.01 -0.03 0.09 0.00 -0.09 0.01 0.04 0.03 16 6 0.09 0.05 -0.06 0.01 0.07 0.04 0.00 -0.00 -0.04 17 8 0.15 0.05 -0.01 -0.10 -0.02 -0.00 0.00 0.03 -0.02 18 6 0.00 -0.00 -0.01 -0.00 0.04 0.06 0.01 -0.11 -0.12 19 6 -0.11 -0.01 0.02 0.00 -0.06 -0.04 0.00 0.01 0.04 20 6 -0.11 -0.08 0.04 -0.01 0.00 0.01 0.02 0.02 0.01 21 6 -0.09 -0.07 -0.00 -0.03 0.09 0.10 0.04 -0.10 -0.14 22 6 -0.08 -0.07 0.03 -0.01 0.02 0.02 -0.00 0.02 0.01 23 6 -0.03 0.01 0.02 0.01 -0.06 -0.06 -0.02 0.01 0.04 24 1 -0.03 0.03 0.05 0.02 -0.18 -0.20 -0.06 0.19 0.25 25 1 -0.02 -0.10 0.10 0.02 -0.09 -0.10 -0.06 0.23 0.22 26 8 0.01 0.14 -0.09 -0.00 -0.02 -0.05 -0.01 0.01 0.04 27 6 0.16 0.03 0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 28 1 0.30 0.03 0.02 0.05 0.01 0.00 -0.06 -0.02 0.00 29 1 0.32 0.03 0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.01 30 1 0.01 -0.14 0.11 -0.01 -0.01 0.03 0.00 0.01 -0.01 31 1 -0.16 -0.08 0.06 0.03 -0.10 -0.12 -0.00 0.21 0.24 32 1 -0.17 0.06 -0.01 0.02 -0.16 -0.18 -0.01 0.17 0.28 33 1 0.09 0.06 -0.05 0.07 0.13 0.07 -0.02 0.01 -0.03 34 1 0.15 0.00 0.04 0.02 -0.12 0.11 0.03 0.06 0.02 35 1 0.16 0.07 0.04 -0.01 0.03 0.12 0.03 0.04 0.05 36 8 -0.05 -0.02 0.05 -0.01 0.04 -0.04 -0.02 -0.05 -0.01 37 6 -0.03 0.03 -0.01 -0.04 0.04 -0.00 0.02 -0.03 0.01 38 1 -0.07 0.09 -0.03 -0.02 0.01 -0.00 0.01 -0.01 0.02 39 1 -0.04 0.06 -0.04 -0.04 0.03 0.01 0.05 -0.06 0.03 40 1 0.04 -0.01 -0.05 -0.06 0.05 0.01 0.02 0.01 0.03 41 1 -0.01 -0.07 0.05 0.17 0.12 -0.09 0.08 0.20 -0.01 42 1 -0.19 -0.03 -0.01 -0.31 -0.06 0.11 0.11 -0.14 -0.17 31 32 33 A A A Frequencies -- 567.7569 598.4092 608.1266 Red. masses -- 3.0485 4.7518 1.1845 Frc consts -- 0.5790 1.0025 0.2581 IR Inten -- 12.5627 27.6459 114.2388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.07 -0.01 -0.00 0.01 0.02 -0.01 0.02 2 8 -0.05 -0.08 -0.03 -0.01 0.02 0.01 0.04 -0.03 -0.01 3 1 0.07 -0.15 -0.11 0.11 0.02 -0.02 -0.36 0.02 0.14 4 6 0.07 -0.04 0.03 0.03 -0.01 -0.01 0.01 0.02 -0.01 5 6 0.00 -0.01 -0.01 0.04 0.01 -0.03 -0.01 0.01 -0.02 6 8 -0.02 -0.01 -0.01 0.01 0.02 -0.00 -0.03 -0.05 0.04 7 1 -0.03 -0.11 0.06 -0.03 -0.24 0.21 0.01 0.65 -0.63 8 1 -0.10 -0.00 0.05 0.04 0.02 -0.02 0.05 0.03 -0.04 9 1 0.01 0.06 -0.11 0.05 0.03 -0.03 0.01 0.00 0.02 10 1 0.08 -0.08 0.01 0.05 0.02 -0.00 0.06 0.05 -0.02 11 8 -0.06 0.10 0.01 0.01 -0.05 0.03 0.00 0.02 0.01 12 6 0.01 0.06 0.06 -0.05 0.02 -0.00 0.01 0.02 0.01 13 6 0.04 0.05 0.05 -0.07 -0.01 0.03 -0.01 0.01 -0.01 14 6 -0.03 0.09 -0.00 -0.07 0.03 0.02 -0.02 0.00 -0.01 15 8 -0.08 -0.04 0.00 -0.08 0.02 -0.01 -0.02 0.01 0.01 16 6 0.00 -0.08 -0.02 0.08 -0.06 0.08 0.00 -0.01 0.01 17 8 0.08 -0.04 -0.03 -0.09 -0.04 -0.04 -0.00 -0.00 -0.00 18 6 -0.00 0.14 0.13 0.20 -0.01 -0.02 0.02 0.00 0.00 19 6 -0.00 0.02 -0.02 0.08 -0.03 0.02 0.01 0.00 0.00 20 6 -0.02 -0.04 -0.02 -0.01 -0.16 0.15 0.00 -0.02 0.01 21 6 -0.04 0.10 0.15 -0.15 -0.07 -0.04 -0.01 -0.00 0.00 22 6 0.01 -0.04 -0.03 0.06 -0.00 0.03 0.01 -0.00 0.00 23 6 0.02 0.03 -0.02 0.16 0.10 -0.07 0.01 0.01 -0.01 24 1 0.08 -0.17 -0.26 0.16 0.16 -0.00 0.02 0.01 -0.01 25 1 0.08 -0.31 -0.29 0.24 -0.08 0.29 0.02 -0.02 0.01 26 8 0.00 -0.01 -0.04 -0.14 0.17 -0.15 -0.01 0.01 -0.01 27 6 0.02 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 28 1 0.05 0.03 -0.00 0.20 -0.01 0.03 0.02 -0.00 0.00 29 1 0.02 -0.00 0.02 0.21 0.01 0.03 0.02 -0.00 0.00 30 1 -0.00 -0.02 0.01 -0.20 -0.22 0.16 -0.02 -0.02 0.01 31 1 0.00 -0.28 -0.31 0.02 -0.07 0.24 0.00 -0.02 0.01 32 1 0.01 -0.15 -0.30 -0.08 0.15 -0.04 -0.00 0.01 -0.01 33 1 0.02 -0.16 -0.06 0.14 -0.05 0.09 0.01 -0.01 0.01 34 1 0.00 0.18 0.04 -0.10 0.06 0.05 -0.04 -0.02 -0.01 35 1 0.05 0.04 0.04 -0.08 0.01 0.04 -0.01 -0.01 -0.02 36 8 -0.02 -0.05 0.01 0.03 0.03 -0.04 -0.00 -0.01 0.01 37 6 0.01 -0.02 0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 38 1 -0.01 0.02 0.01 0.05 -0.06 0.02 -0.00 0.00 -0.00 39 1 0.04 -0.04 0.01 0.02 -0.04 0.03 0.01 -0.01 -0.00 40 1 0.04 -0.00 0.01 -0.05 0.02 0.04 0.01 -0.01 -0.00 41 1 -0.03 0.10 0.04 -0.10 0.04 -0.02 0.02 0.02 0.01 42 1 0.20 -0.03 -0.16 0.02 0.01 0.00 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 635.5967 649.1302 663.3348 Red. masses -- 3.5961 6.9608 5.0721 Frc consts -- 0.8560 1.7281 1.3149 IR Inten -- 5.9014 1.1286 14.0372 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 -0.14 -0.00 -0.01 0.01 -0.03 -0.08 0.06 2 8 -0.01 -0.02 0.04 0.00 -0.00 -0.00 0.00 -0.03 -0.04 3 1 -0.13 -0.21 -0.03 -0.03 0.01 0.01 -0.02 0.07 0.02 4 6 0.01 -0.03 0.03 0.01 -0.00 -0.00 -0.03 0.03 -0.02 5 6 -0.03 -0.00 0.03 0.03 0.02 -0.03 0.07 0.05 -0.07 6 8 0.00 0.01 0.01 0.01 0.01 0.01 0.03 0.04 0.04 7 1 0.05 0.24 -0.16 -0.01 0.02 -0.03 -0.02 -0.04 0.03 8 1 -0.14 0.02 0.11 0.05 0.03 -0.03 0.22 0.10 -0.13 9 1 -0.01 0.10 -0.09 0.04 0.02 -0.01 0.10 0.00 0.05 10 1 -0.06 0.04 0.11 0.04 0.05 0.00 0.10 0.20 0.01 11 8 -0.02 -0.09 0.09 -0.03 -0.05 0.06 -0.15 -0.14 0.21 12 6 -0.11 -0.01 -0.03 -0.06 0.01 0.00 -0.21 0.01 0.01 13 6 0.01 -0.05 0.19 -0.05 0.02 -0.00 -0.08 0.18 -0.11 14 6 0.13 0.08 0.02 -0.03 0.01 0.01 0.00 -0.07 -0.01 15 8 0.08 -0.07 -0.06 -0.02 0.01 0.03 0.02 -0.02 -0.05 16 6 -0.00 -0.05 -0.03 0.03 -0.00 -0.04 0.02 -0.02 -0.06 17 8 -0.12 -0.05 -0.04 0.01 -0.05 -0.02 0.17 0.06 0.03 18 6 -0.02 -0.00 -0.01 0.00 -0.08 0.07 -0.01 0.01 -0.01 19 6 0.00 0.01 -0.01 -0.34 -0.11 0.05 0.04 0.04 0.02 20 6 0.00 0.01 -0.01 -0.20 0.15 -0.17 0.03 -0.03 -0.00 21 6 0.02 -0.01 -0.01 0.01 0.09 -0.06 -0.00 0.02 0.05 22 6 -0.03 -0.00 0.00 0.34 0.09 -0.02 -0.06 -0.03 -0.02 23 6 -0.03 -0.00 -0.01 0.22 -0.19 0.21 -0.06 0.05 -0.00 24 1 -0.03 0.00 -0.00 0.13 -0.23 0.20 -0.04 0.01 -0.05 25 1 -0.05 0.03 0.01 0.28 0.11 -0.09 -0.05 -0.10 -0.12 26 8 0.02 -0.02 0.02 -0.02 0.06 -0.05 0.01 -0.02 0.01 27 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.00 -0.01 0.00 28 1 -0.02 -0.00 -0.00 0.09 0.04 -0.02 -0.02 0.00 0.00 29 1 -0.02 -0.00 -0.00 0.09 0.04 -0.01 -0.03 -0.01 0.01 30 1 0.03 0.03 -0.02 -0.02 -0.03 0.02 0.02 0.02 -0.02 31 1 -0.02 0.03 0.02 -0.07 0.17 -0.19 0.03 -0.11 -0.09 32 1 0.01 0.00 0.01 -0.30 -0.16 0.07 0.05 0.00 -0.02 33 1 -0.01 -0.00 -0.01 0.05 -0.03 -0.05 0.01 -0.04 -0.07 34 1 0.32 0.41 0.15 -0.03 -0.02 -0.01 -0.09 -0.32 -0.13 35 1 0.02 0.07 0.26 -0.07 0.03 0.01 -0.09 0.21 -0.09 36 8 0.05 0.09 -0.11 0.03 0.02 -0.03 0.11 0.07 -0.08 37 6 -0.02 0.03 0.01 0.02 -0.01 0.00 0.07 -0.05 0.01 38 1 0.06 -0.09 0.05 0.06 -0.06 0.02 0.18 -0.21 0.06 39 1 -0.01 -0.02 0.06 0.02 -0.04 0.02 0.07 -0.12 0.07 40 1 -0.16 0.10 0.08 -0.04 0.02 0.04 -0.10 0.02 0.10 41 1 -0.24 0.06 -0.06 -0.11 0.02 -0.00 -0.34 0.02 0.01 42 1 0.17 0.17 -0.16 -0.00 -0.01 0.01 -0.16 -0.12 0.10 37 38 39 A A A Frequencies -- 723.8556 738.6934 782.5724 Red. masses -- 5.9434 6.3187 4.8538 Frc consts -- 1.8348 2.0314 1.7514 IR Inten -- 4.7663 22.7061 25.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.03 -0.02 0.01 -0.01 0.00 2 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 3 1 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 0.04 0.03 4 6 -0.01 0.01 -0.00 0.02 0.00 0.01 -0.01 0.01 -0.04 5 6 0.00 0.01 -0.01 -0.02 -0.01 0.02 -0.05 -0.02 0.06 6 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.01 0.04 8 1 0.03 0.01 -0.02 -0.06 -0.03 0.04 -0.03 -0.05 0.03 9 1 0.00 -0.01 0.02 -0.02 -0.00 -0.01 -0.07 -0.06 0.08 10 1 0.00 0.03 0.00 -0.02 -0.03 0.02 -0.08 -0.06 -0.04 11 8 -0.02 -0.02 0.02 0.05 0.04 -0.04 0.10 0.00 -0.09 12 6 0.01 -0.04 -0.03 0.02 -0.00 0.00 -0.08 0.22 0.09 13 6 -0.03 -0.13 0.01 0.02 0.06 0.02 -0.16 0.16 0.01 14 6 -0.03 0.04 0.03 0.06 -0.05 -0.04 0.02 -0.01 -0.00 15 8 0.06 0.24 0.17 -0.03 -0.22 -0.13 0.11 0.02 -0.06 16 6 0.01 0.10 -0.17 -0.07 -0.07 0.05 0.10 -0.05 0.08 17 8 -0.00 -0.19 -0.10 -0.10 0.27 0.15 -0.08 -0.14 -0.05 18 6 0.01 -0.15 -0.18 0.01 -0.17 -0.21 0.08 -0.06 -0.04 19 6 0.03 0.07 0.14 0.00 0.08 0.10 -0.09 -0.02 0.02 20 6 0.07 -0.11 -0.06 0.03 -0.08 -0.09 -0.07 -0.03 -0.03 21 6 -0.03 0.15 0.18 -0.03 0.15 0.18 -0.02 0.05 0.05 22 6 -0.01 -0.09 -0.09 0.09 -0.08 -0.07 -0.03 0.03 -0.08 23 6 -0.04 0.07 0.13 0.05 0.05 0.12 -0.04 0.09 -0.07 24 1 -0.04 0.12 0.19 0.07 0.20 0.28 -0.19 0.18 0.06 25 1 0.02 -0.29 -0.34 0.13 -0.24 -0.22 -0.03 0.08 -0.02 26 8 -0.02 0.00 -0.04 -0.04 0.02 -0.06 0.07 -0.08 0.06 27 6 -0.03 -0.02 0.01 -0.02 -0.01 -0.00 0.06 0.02 -0.01 28 1 0.01 0.01 0.01 0.04 0.01 0.00 -0.02 0.02 -0.02 29 1 -0.02 -0.02 0.02 0.01 -0.01 0.02 -0.03 0.02 -0.02 30 1 -0.04 -0.04 0.01 -0.07 -0.06 0.03 0.15 0.12 -0.07 31 1 0.16 -0.28 -0.29 0.07 -0.19 -0.23 -0.08 -0.01 -0.00 32 1 0.06 0.08 0.23 -0.00 0.18 0.27 -0.19 0.13 0.05 33 1 0.02 0.13 -0.18 -0.28 0.03 0.12 0.23 0.03 0.13 34 1 -0.04 0.06 0.06 0.11 -0.03 -0.05 0.04 -0.13 -0.09 35 1 -0.04 -0.14 0.00 0.04 0.05 0.02 -0.30 0.25 0.11 36 8 0.00 0.02 -0.03 -0.01 -0.01 0.02 -0.01 -0.06 0.09 37 6 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.10 -0.10 0.00 38 1 -0.01 0.01 -0.00 -0.02 0.02 -0.01 0.07 -0.05 0.01 39 1 -0.03 0.02 0.00 -0.00 0.01 -0.01 0.12 -0.11 0.00 40 1 -0.04 0.03 0.00 0.03 -0.02 -0.02 0.13 -0.10 -0.00 41 1 0.05 -0.04 -0.04 0.05 0.00 0.00 -0.26 0.22 0.14 42 1 -0.01 -0.00 0.01 0.02 0.03 -0.02 -0.05 0.01 0.04 40 41 42 A A A Frequencies -- 786.4252 824.7313 846.5417 Red. masses -- 4.7282 1.3625 1.8370 Frc consts -- 1.7229 0.5460 0.7756 IR Inten -- 6.9789 20.2659 50.6733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 4 6 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 5 6 0.04 0.02 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.05 0.04 -0.04 -0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.05 0.03 -0.03 0.00 0.01 -0.01 0.01 0.01 -0.01 10 1 0.07 0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 11 8 -0.07 -0.00 0.06 -0.00 -0.00 0.00 -0.01 -0.00 0.01 12 6 0.05 -0.14 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.10 -0.12 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 14 6 -0.05 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 -0.09 0.03 0.02 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 16 6 0.13 -0.08 0.20 -0.01 0.02 0.01 0.02 0.01 0.08 17 8 0.01 0.08 -0.03 0.02 -0.01 -0.01 0.03 -0.03 -0.04 18 6 0.11 -0.07 -0.02 -0.01 0.03 0.03 -0.02 0.04 0.04 19 6 -0.14 -0.02 0.02 0.01 0.03 0.01 0.04 0.00 -0.11 20 6 -0.12 -0.04 -0.03 0.00 0.04 0.02 0.02 -0.02 -0.14 21 6 -0.04 0.04 0.05 -0.00 0.04 0.05 -0.00 0.06 0.09 22 6 -0.02 0.06 -0.12 0.01 -0.09 -0.08 -0.03 -0.06 0.02 23 6 -0.04 0.14 -0.12 0.01 -0.07 -0.04 -0.00 -0.05 0.03 24 1 -0.24 0.25 0.05 -0.04 0.31 0.40 0.04 0.03 0.11 25 1 -0.01 0.12 0.00 -0.11 0.48 0.59 -0.06 0.00 0.06 26 8 0.10 -0.11 0.09 -0.01 0.00 -0.02 -0.01 0.01 -0.04 27 6 0.10 0.04 -0.02 -0.01 -0.00 0.00 -0.02 -0.01 0.00 28 1 -0.02 0.03 -0.03 0.01 -0.02 0.00 0.02 -0.01 0.00 29 1 -0.03 0.03 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.00 30 1 0.21 0.17 -0.10 -0.03 0.01 0.04 -0.05 -0.04 0.03 31 1 -0.14 -0.02 -0.01 0.03 -0.17 -0.23 -0.17 0.50 0.52 32 1 -0.28 0.15 -0.00 0.05 -0.11 -0.14 -0.01 0.39 0.43 33 1 0.27 -0.11 0.19 0.01 -0.01 -0.00 0.10 -0.03 0.06 34 1 -0.11 0.12 0.10 0.00 0.00 0.00 -0.01 0.01 0.01 35 1 0.19 -0.17 -0.07 0.01 0.01 -0.00 0.03 0.02 -0.00 36 8 0.01 0.04 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 6 -0.07 0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.05 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.09 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.18 -0.14 -0.09 -0.01 0.00 0.00 -0.01 0.00 0.00 42 1 0.01 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 870.2198 896.7293 924.3721 Red. masses -- 3.4406 2.0314 3.6039 Frc consts -- 1.5351 0.9624 1.8144 IR Inten -- 21.4532 12.2795 49.7580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.15 -0.08 0.02 0.05 -0.02 -0.02 2 8 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.03 0.02 3 1 0.01 0.04 0.01 0.06 0.12 0.04 0.01 0.06 0.04 4 6 -0.01 0.01 -0.01 -0.04 0.12 -0.01 -0.02 -0.01 -0.07 5 6 -0.01 0.01 0.00 -0.14 0.04 0.04 -0.06 -0.00 0.04 6 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 7 1 0.02 -0.01 0.03 0.16 0.02 0.19 0.08 0.04 0.07 8 1 0.05 -0.00 -0.04 0.30 -0.08 -0.28 0.07 -0.03 -0.06 9 1 -0.02 -0.04 0.06 -0.20 -0.34 0.50 -0.06 -0.09 0.17 10 1 0.03 0.02 -0.02 0.24 0.19 -0.12 0.04 0.00 -0.09 11 8 -0.00 -0.01 0.00 0.02 -0.01 -0.03 -0.01 -0.02 0.01 12 6 -0.00 0.00 -0.00 -0.03 -0.05 0.01 0.00 0.08 0.15 13 6 0.00 -0.00 -0.01 0.01 -0.00 0.02 0.05 -0.05 0.06 14 6 -0.01 0.02 -0.00 0.01 0.04 -0.03 0.00 -0.08 -0.11 15 8 0.00 0.04 -0.01 -0.01 0.02 0.01 -0.06 -0.09 0.00 16 6 0.12 -0.09 0.20 0.00 -0.08 -0.05 -0.09 0.23 0.15 17 8 -0.01 -0.01 -0.05 -0.02 0.02 0.03 0.09 -0.05 -0.11 18 6 0.02 -0.08 -0.08 -0.00 0.02 0.02 -0.02 -0.01 -0.04 19 6 0.05 0.18 -0.06 0.00 -0.00 -0.01 -0.01 -0.02 0.02 20 6 -0.03 0.20 -0.06 -0.00 -0.01 -0.01 0.01 -0.02 0.05 21 6 0.04 -0.07 -0.04 -0.00 0.01 0.01 -0.00 -0.01 -0.02 22 6 -0.09 -0.08 0.12 0.01 -0.01 -0.01 0.02 0.07 0.04 23 6 -0.02 -0.08 0.09 0.00 0.00 0.00 0.01 -0.03 -0.06 24 1 0.09 -0.09 0.05 0.01 -0.03 -0.04 -0.05 0.28 0.31 25 1 -0.11 -0.27 -0.19 -0.01 0.07 0.08 0.10 -0.24 -0.31 26 8 -0.03 0.05 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 27 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 29 1 0.03 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 1 -0.09 -0.08 0.04 -0.00 0.00 0.00 0.01 -0.00 -0.02 31 1 -0.16 -0.23 -0.53 -0.02 0.06 0.07 0.08 -0.13 -0.10 32 1 0.13 -0.05 -0.30 -0.00 0.01 0.01 -0.01 0.00 0.06 33 1 0.31 -0.05 0.22 -0.02 -0.07 -0.04 -0.10 0.08 0.07 34 1 -0.03 0.02 0.02 -0.02 0.04 -0.02 -0.02 -0.10 -0.12 35 1 0.02 0.00 -0.01 0.01 -0.07 -0.02 0.28 -0.13 -0.07 36 8 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 -0.01 -0.08 37 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.04 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.05 39 1 0.00 -0.00 0.00 -0.01 0.00 0.01 0.03 -0.05 0.04 40 1 -0.00 0.00 0.00 -0.03 0.02 0.01 -0.14 0.14 0.08 41 1 -0.00 -0.00 0.00 -0.07 -0.05 0.02 -0.24 0.18 0.12 42 1 0.02 -0.02 0.01 0.29 -0.09 -0.05 0.12 0.02 -0.03 46 47 48 A A A Frequencies -- 933.4561 947.6502 971.0409 Red. masses -- 3.1003 1.6271 3.5832 Frc consts -- 1.5916 0.8609 1.9907 IR Inten -- 3.5435 6.1802 52.4812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.05 -0.03 -0.01 0.03 0.07 -0.03 0.00 2 8 0.02 0.02 0.01 0.00 -0.00 -0.01 -0.02 0.01 0.01 3 1 0.04 0.14 0.07 0.01 0.03 0.01 0.02 0.08 0.04 4 6 -0.02 -0.07 -0.06 -0.00 -0.01 0.01 -0.12 -0.13 -0.17 5 6 0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.05 -0.01 -0.01 6 8 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.04 0.02 7 1 -0.03 -0.01 -0.04 -0.02 -0.01 -0.02 0.09 0.06 0.09 8 1 -0.03 0.03 0.05 -0.00 0.01 0.01 0.13 0.04 -0.08 9 1 0.04 0.07 -0.08 0.02 0.02 -0.03 0.01 -0.01 0.12 10 1 -0.05 -0.13 -0.07 -0.00 -0.02 0.00 -0.07 -0.20 -0.24 11 8 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.12 -0.08 0.13 12 6 0.06 0.12 0.20 0.01 0.00 0.01 0.23 0.16 -0.09 13 6 0.06 -0.06 0.08 0.01 -0.00 0.01 0.01 0.03 -0.03 14 6 -0.11 0.01 -0.11 -0.03 0.03 -0.00 0.03 0.04 0.03 15 8 0.09 0.00 0.01 0.04 0.02 0.00 0.01 0.01 -0.01 16 6 0.08 -0.08 -0.09 0.03 -0.08 -0.09 -0.03 -0.04 -0.01 17 8 -0.04 0.06 0.04 -0.03 0.02 0.04 -0.05 -0.01 0.02 18 6 0.02 -0.00 0.01 0.00 0.03 0.04 -0.02 0.01 0.01 19 6 0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.05 -0.05 20 6 -0.00 0.01 -0.03 0.00 -0.01 -0.02 -0.01 0.02 0.05 21 6 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.02 -0.05 -0.03 -0.02 0.05 0.07 0.02 0.01 -0.00 23 6 -0.01 0.03 0.05 0.01 -0.09 -0.10 0.00 0.00 -0.01 24 1 0.04 -0.26 -0.29 -0.11 0.52 0.63 0.00 0.02 0.02 25 1 -0.08 0.19 0.23 0.05 -0.31 -0.37 0.03 -0.01 -0.01 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 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 0.01 0.01 -0.00 -0.00 0.00 -0.00 29 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 30 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 31 1 -0.04 0.09 0.07 -0.02 0.07 0.07 0.04 -0.20 -0.23 32 1 0.01 -0.03 -0.06 0.01 -0.05 -0.06 -0.04 0.24 0.34 33 1 0.09 0.01 -0.04 0.03 -0.03 -0.06 -0.08 0.00 0.02 34 1 -0.08 -0.10 -0.18 -0.02 0.01 -0.02 0.05 0.08 0.04 35 1 0.12 -0.40 -0.15 -0.04 -0.08 -0.03 -0.13 0.13 0.07 36 8 0.02 -0.02 -0.11 0.00 -0.00 -0.01 -0.01 -0.02 0.03 37 6 -0.06 0.06 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.01 38 1 -0.00 0.00 0.06 -0.00 0.00 0.00 -0.01 -0.00 -0.02 39 1 0.03 -0.05 0.05 -0.00 -0.00 0.00 -0.02 0.03 -0.01 40 1 -0.18 0.19 0.10 -0.01 0.01 0.01 0.08 -0.05 -0.04 41 1 -0.19 0.24 0.15 0.00 0.01 0.01 0.48 0.13 -0.11 42 1 -0.09 0.02 0.10 -0.03 -0.01 0.03 0.11 0.01 0.01 49 50 51 A A A Frequencies -- 973.0430 1022.2749 1025.9366 Red. masses -- 1.4217 4.6268 3.9047 Frc consts -- 0.7931 2.8488 2.4215 IR Inten -- 5.8400 126.1147 16.3997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.11 0.05 0.24 -0.02 -0.02 -0.05 2 8 0.00 -0.01 -0.01 -0.02 -0.11 -0.12 0.01 0.04 0.04 3 1 0.00 -0.00 -0.00 0.07 0.23 0.04 -0.02 -0.07 -0.01 4 6 0.02 0.02 0.04 0.00 -0.02 0.18 0.01 -0.04 -0.02 5 6 0.01 0.00 -0.00 0.00 0.07 -0.14 -0.03 0.03 -0.00 6 8 -0.01 -0.01 -0.00 0.02 0.01 0.04 0.00 -0.01 -0.00 7 1 -0.03 -0.02 -0.02 -0.03 -0.08 0.05 0.07 0.04 0.04 8 1 -0.02 -0.00 0.01 0.24 0.01 -0.30 0.10 -0.03 -0.11 9 1 0.00 0.00 -0.03 0.03 -0.10 0.15 0.00 -0.03 0.14 10 1 0.02 0.04 0.05 0.29 -0.08 -0.02 0.09 -0.03 -0.05 11 8 0.02 0.02 -0.03 -0.04 -0.06 -0.05 0.01 0.01 0.01 12 6 -0.04 -0.04 0.02 0.04 0.05 -0.09 -0.02 0.05 -0.04 13 6 0.00 -0.00 0.01 0.08 0.03 0.01 -0.09 -0.10 0.03 14 6 -0.02 0.01 -0.01 -0.09 0.20 -0.05 -0.04 0.00 0.02 15 8 0.01 0.00 0.00 0.11 -0.15 -0.02 -0.06 -0.10 0.02 16 6 0.01 -0.02 -0.03 0.00 0.14 0.03 0.14 0.14 -0.10 17 8 0.00 0.01 0.01 -0.05 -0.07 -0.03 0.03 0.06 0.01 18 6 -0.00 0.02 0.02 -0.01 -0.00 -0.04 0.09 0.00 0.02 19 6 0.01 -0.08 -0.10 -0.01 -0.01 0.02 -0.08 -0.12 0.09 20 6 -0.01 0.06 0.07 0.01 -0.02 0.02 0.04 0.15 -0.12 21 6 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.13 -0.15 0.10 23 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.02 0.11 -0.08 24 1 -0.01 0.02 0.02 0.01 -0.05 -0.04 0.26 0.15 -0.09 25 1 0.00 -0.02 -0.02 -0.03 0.04 -0.02 0.01 -0.27 0.23 26 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 28 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 29 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 30 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.01 0.01 31 1 0.07 -0.35 -0.43 0.04 -0.00 0.03 0.39 0.24 -0.12 32 1 -0.09 0.47 0.63 0.00 -0.05 -0.04 0.05 -0.23 0.20 33 1 0.02 -0.01 -0.03 -0.05 0.25 0.09 0.14 0.04 -0.14 34 1 -0.02 -0.00 -0.01 0.11 0.37 -0.02 -0.03 0.13 0.10 35 1 0.01 -0.05 -0.02 0.01 -0.01 0.00 -0.12 -0.05 0.06 36 8 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.03 0.02 0.03 37 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.04 -0.04 -0.00 38 1 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.02 39 1 0.00 -0.01 0.00 0.00 0.02 -0.02 0.01 -0.01 -0.02 40 1 -0.02 0.02 0.01 0.09 -0.07 -0.04 0.07 -0.07 -0.03 41 1 -0.10 -0.03 0.03 -0.16 -0.02 -0.01 0.05 0.07 -0.07 42 1 -0.03 -0.01 0.01 0.25 0.08 0.07 0.09 -0.03 -0.11 52 53 54 A A A Frequencies -- 1037.2162 1042.7028 1069.2949 Red. masses -- 3.2206 5.9867 2.7807 Frc consts -- 2.0414 3.8350 1.8732 IR Inten -- 10.4053 62.8732 43.9826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.08 -0.02 -0.04 -0.12 0.14 0.02 0.12 2 8 0.03 0.06 0.06 0.04 0.07 0.07 -0.04 -0.08 -0.08 3 1 -0.02 -0.11 -0.02 0.03 -0.15 -0.05 0.08 0.42 0.17 4 6 0.02 -0.04 0.01 0.05 0.19 0.24 -0.10 0.09 -0.05 5 6 -0.02 0.04 -0.01 0.04 0.03 -0.03 0.05 -0.10 0.01 6 8 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 0.01 0.04 0.02 7 1 0.06 0.05 0.03 -0.07 -0.03 -0.05 -0.18 -0.12 -0.10 8 1 0.11 -0.03 -0.13 -0.04 0.00 -0.00 -0.20 0.11 0.29 9 1 0.01 -0.03 0.16 -0.03 -0.04 -0.05 -0.08 0.00 -0.37 10 1 0.11 -0.03 -0.04 -0.03 0.07 0.18 -0.32 0.04 0.04 11 8 0.01 -0.00 0.01 -0.15 -0.20 -0.09 0.03 -0.01 0.01 12 6 -0.02 0.06 -0.05 0.11 0.21 -0.17 -0.04 0.05 -0.05 13 6 -0.08 -0.12 0.05 0.12 -0.04 0.13 0.00 -0.09 0.07 14 6 -0.06 -0.01 0.01 -0.06 -0.18 -0.14 0.07 -0.01 -0.09 15 8 -0.03 -0.08 0.02 -0.00 0.10 0.02 -0.09 -0.01 0.03 16 6 0.14 0.09 -0.08 -0.06 -0.10 0.03 0.05 0.03 -0.04 17 8 0.04 0.08 0.01 0.01 0.04 -0.01 0.01 0.03 0.00 18 6 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 19 6 0.07 0.10 -0.08 -0.01 -0.01 0.01 0.02 0.01 -0.01 20 6 -0.03 -0.09 0.07 0.00 0.02 -0.02 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 22 6 0.01 0.09 -0.07 0.01 -0.01 0.01 -0.01 0.00 -0.00 23 6 -0.04 -0.12 0.10 0.01 0.03 -0.03 0.00 -0.01 0.01 24 1 -0.27 -0.17 0.11 0.05 0.06 -0.01 -0.02 -0.01 0.02 25 1 -0.19 0.25 -0.25 0.08 -0.07 0.07 -0.03 0.02 -0.02 26 8 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.01 27 6 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 28 1 -0.02 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 29 1 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 -0.00 30 1 0.05 0.03 -0.02 -0.01 -0.01 0.01 0.02 0.01 -0.01 31 1 -0.31 -0.16 0.07 0.03 0.03 -0.02 -0.02 -0.00 -0.00 32 1 -0.10 0.28 -0.20 0.03 -0.04 0.06 0.00 0.03 -0.01 33 1 0.23 -0.00 -0.12 -0.05 -0.08 0.03 0.06 -0.08 -0.09 34 1 -0.04 0.12 0.09 -0.09 -0.25 -0.18 -0.01 0.01 -0.04 35 1 -0.11 -0.07 0.07 0.06 0.05 0.20 -0.01 -0.13 0.04 36 8 -0.04 0.03 0.04 -0.01 -0.02 0.07 -0.05 0.05 0.04 37 6 0.05 -0.05 -0.00 0.01 -0.01 0.03 0.06 -0.06 -0.00 38 1 0.03 -0.02 -0.03 -0.02 0.01 -0.05 0.03 -0.02 -0.03 39 1 0.01 -0.00 -0.02 -0.01 0.05 -0.03 0.01 -0.01 -0.02 40 1 0.09 -0.09 -0.03 0.19 -0.15 -0.09 0.09 -0.09 -0.03 41 1 0.01 0.09 -0.08 -0.41 0.11 -0.02 -0.12 0.11 -0.07 42 1 0.09 -0.07 -0.15 0.13 -0.07 -0.20 0.05 0.18 0.27 55 56 57 A A A Frequencies -- 1077.7165 1080.3559 1099.4431 Red. masses -- 6.5918 5.4989 3.4611 Frc consts -- 4.5109 3.7815 2.4649 IR Inten -- 190.5565 70.0230 54.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.02 0.06 0.12 0.04 0.10 -0.14 -0.04 2 8 -0.02 -0.04 -0.05 -0.02 -0.06 -0.06 -0.01 0.02 0.03 3 1 -0.04 -0.15 -0.11 -0.03 -0.09 -0.08 0.05 0.20 0.13 4 6 0.10 0.10 0.03 0.10 0.14 0.03 -0.18 0.05 0.04 5 6 -0.03 -0.03 0.04 -0.02 -0.06 0.05 0.18 0.16 0.08 6 8 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.08 -0.10 -0.12 7 1 0.06 0.02 0.07 0.02 -0.00 0.05 -0.08 -0.11 -0.13 8 1 -0.11 -0.08 0.06 -0.16 -0.06 0.14 0.14 0.30 0.18 9 1 -0.03 -0.01 0.02 -0.06 -0.02 -0.06 0.10 0.17 -0.10 10 1 0.14 0.07 -0.01 0.09 0.09 -0.01 -0.53 -0.11 0.15 11 8 -0.07 -0.09 -0.05 -0.07 -0.11 -0.06 0.02 0.00 -0.00 12 6 0.10 0.03 0.05 0.10 0.06 0.04 0.02 -0.04 -0.01 13 6 -0.07 0.05 -0.07 -0.11 0.01 -0.06 -0.04 0.06 0.01 14 6 0.05 -0.02 0.09 0.06 -0.02 0.09 -0.06 0.05 0.01 15 8 -0.07 -0.04 0.01 -0.10 -0.05 0.01 0.03 -0.06 -0.01 16 6 0.07 0.07 -0.07 0.13 0.07 -0.07 0.02 0.05 -0.00 17 8 -0.03 -0.02 0.03 -0.02 0.01 0.03 0.00 -0.01 -0.01 18 6 0.04 -0.00 0.01 0.05 0.00 0.01 0.01 0.00 -0.01 19 6 0.12 0.04 -0.01 -0.07 -0.01 -0.01 -0.00 -0.00 0.00 20 6 0.01 0.04 -0.03 -0.01 -0.03 0.02 0.00 -0.00 0.00 21 6 -0.18 0.02 -0.05 0.14 -0.01 0.03 -0.00 0.01 -0.01 22 6 -0.04 -0.02 0.01 -0.03 0.01 -0.02 -0.01 -0.00 0.00 23 6 0.03 -0.07 0.06 -0.03 0.01 -0.01 -0.00 -0.01 0.01 24 1 0.05 -0.07 0.07 -0.10 -0.01 -0.00 0.01 -0.01 0.00 25 1 0.00 -0.07 0.06 -0.19 0.15 -0.16 -0.04 0.02 -0.02 26 8 -0.23 -0.18 0.11 0.17 0.12 -0.08 -0.00 -0.00 0.00 27 6 0.27 0.18 -0.10 -0.19 -0.13 0.08 0.00 -0.00 0.00 28 1 0.19 0.12 -0.09 -0.16 -0.09 0.07 -0.01 0.00 -0.00 29 1 0.19 0.14 -0.06 -0.16 -0.11 0.04 -0.01 -0.00 -0.00 30 1 0.21 0.12 -0.07 -0.12 -0.07 0.04 0.01 0.01 -0.00 31 1 0.24 0.11 -0.04 -0.22 -0.09 0.03 0.05 0.01 0.00 32 1 0.18 -0.00 0.02 -0.23 0.14 -0.12 -0.03 0.02 -0.03 33 1 0.09 0.09 -0.06 0.19 0.03 -0.08 0.01 0.07 0.01 34 1 -0.02 -0.15 0.03 -0.03 -0.13 0.06 -0.05 0.11 0.05 35 1 -0.12 0.07 -0.04 -0.18 0.03 -0.03 -0.07 0.16 0.08 36 8 0.10 -0.11 -0.04 0.11 -0.12 -0.04 0.08 -0.07 -0.01 37 6 -0.12 0.10 0.02 -0.13 0.11 0.02 -0.08 0.07 0.02 38 1 -0.06 0.04 0.05 -0.06 0.04 0.05 -0.07 0.05 0.01 39 1 -0.01 0.01 0.04 -0.01 0.01 0.04 -0.04 0.05 0.01 40 1 -0.12 0.14 0.04 -0.12 0.13 0.04 -0.02 0.03 -0.01 41 1 0.11 -0.10 0.14 0.13 -0.09 0.14 0.04 -0.09 0.02 42 1 -0.06 0.05 0.02 -0.07 0.07 0.06 0.31 -0.07 -0.09 58 59 60 A A A Frequencies -- 1102.6809 1126.3888 1135.5997 Red. masses -- 3.9557 3.8524 2.8837 Frc consts -- 2.8338 2.8797 2.1911 IR Inten -- 210.1771 197.4754 87.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.09 0.08 -0.01 -0.07 0.01 -0.05 0.00 2 8 -0.02 -0.05 -0.06 -0.00 0.02 0.02 -0.00 -0.00 0.01 3 1 0.03 0.02 -0.04 -0.06 -0.22 -0.10 -0.01 -0.02 0.00 4 6 0.12 -0.03 -0.06 -0.02 0.08 -0.01 0.02 0.10 0.02 5 6 0.05 0.17 0.23 0.02 -0.03 0.03 0.03 -0.03 0.05 6 8 -0.10 -0.15 -0.17 -0.01 0.01 -0.01 -0.01 0.00 -0.01 7 1 0.32 0.09 0.20 -0.06 -0.02 -0.06 -0.12 -0.06 -0.10 8 1 0.12 -0.00 0.05 -0.06 0.07 0.15 -0.05 0.10 0.18 9 1 0.29 0.34 0.38 -0.08 -0.04 -0.13 -0.12 -0.09 -0.14 10 1 0.11 -0.09 -0.08 -0.06 0.11 0.03 0.05 0.08 -0.01 11 8 -0.05 -0.04 0.03 -0.05 -0.04 -0.00 -0.03 -0.08 -0.05 12 6 -0.01 0.05 -0.02 0.05 -0.03 0.07 0.03 0.07 0.07 13 6 0.06 -0.05 -0.01 0.21 0.11 -0.12 -0.12 -0.12 -0.10 14 6 0.08 -0.01 -0.03 -0.09 -0.00 0.10 -0.02 0.11 0.13 15 8 -0.04 0.04 0.01 -0.02 -0.07 0.02 0.09 -0.02 -0.04 16 6 -0.00 -0.02 0.00 0.07 0.06 -0.03 -0.07 -0.02 0.06 17 8 -0.02 -0.00 0.01 -0.12 -0.09 0.06 0.08 0.05 -0.03 18 6 -0.01 0.00 0.00 0.04 0.01 -0.01 -0.06 -0.01 -0.01 19 6 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.01 20 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 21 6 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 22 6 0.01 0.00 -0.00 -0.05 -0.01 -0.00 0.06 0.01 0.00 23 6 -0.00 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.03 -0.03 24 1 -0.00 0.01 -0.00 0.09 -0.02 0.02 -0.10 0.01 -0.03 25 1 0.02 -0.00 0.01 -0.18 0.10 -0.11 0.21 -0.10 0.12 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 28 1 0.00 -0.00 0.00 -0.04 -0.00 0.00 0.04 0.00 -0.00 29 1 0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.04 0.01 0.00 30 1 -0.01 -0.01 0.00 0.03 0.02 -0.01 -0.03 -0.02 0.01 31 1 -0.05 -0.01 0.00 0.11 0.01 0.00 -0.15 -0.02 0.00 32 1 0.03 -0.02 0.03 -0.13 0.10 -0.09 0.19 -0.16 0.14 33 1 -0.02 -0.03 -0.00 0.03 0.38 0.15 -0.08 -0.14 -0.01 34 1 0.05 -0.04 -0.05 -0.23 -0.19 0.04 0.05 0.35 0.28 35 1 0.07 -0.15 -0.08 0.27 -0.04 -0.21 -0.06 -0.29 -0.24 36 8 -0.06 0.06 0.01 -0.13 0.13 -0.02 -0.06 0.04 -0.02 37 6 0.07 -0.05 -0.02 0.12 -0.09 -0.06 0.05 -0.03 -0.05 38 1 0.06 -0.06 -0.02 0.13 -0.09 0.01 0.11 -0.09 0.04 39 1 0.02 -0.03 -0.01 0.09 -0.13 -0.00 0.10 -0.14 0.02 40 1 0.03 -0.04 -0.01 -0.09 0.07 0.06 -0.13 0.12 0.07 41 1 -0.06 0.09 -0.04 -0.05 -0.06 0.10 0.18 -0.02 0.11 42 1 -0.28 0.13 0.22 0.12 -0.12 -0.16 0.00 -0.12 -0.04 61 62 63 A A A Frequencies -- 1146.2652 1150.8135 1178.3279 Red. masses -- 1.5219 2.5094 2.4217 Frc consts -- 1.1782 1.9581 1.9811 IR Inten -- 76.2635 23.3147 105.0218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.02 0.03 0.01 0.13 0.17 0.03 2 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.05 3 1 0.01 0.06 0.03 -0.01 -0.06 -0.04 -0.09 -0.29 -0.19 4 6 0.05 0.03 -0.04 -0.10 -0.06 0.14 -0.05 -0.01 -0.02 5 6 -0.00 -0.04 0.05 0.01 0.09 -0.13 -0.01 0.00 -0.03 6 8 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.01 0.00 7 1 -0.03 -0.01 -0.03 0.04 0.01 0.05 0.15 0.09 0.13 8 1 -0.05 0.03 0.13 0.12 -0.08 -0.30 -0.04 -0.11 -0.09 9 1 -0.06 -0.04 -0.05 0.14 0.08 0.13 0.17 0.17 0.05 10 1 0.15 0.10 -0.06 -0.33 -0.24 0.16 -0.18 -0.14 -0.02 11 8 -0.01 -0.01 0.01 0.02 -0.02 -0.05 0.03 0.01 0.01 12 6 -0.01 0.00 -0.02 0.03 0.05 0.09 -0.05 0.02 -0.03 13 6 -0.02 -0.02 0.01 -0.04 -0.05 -0.06 -0.01 -0.07 0.00 14 6 -0.03 0.03 -0.01 0.16 -0.03 0.03 -0.16 -0.05 0.12 15 8 0.04 0.01 -0.02 -0.07 0.05 -0.00 0.09 0.00 -0.02 16 6 -0.04 -0.03 0.04 -0.01 -0.04 0.01 -0.04 -0.03 0.02 17 8 0.03 0.02 -0.02 0.00 0.01 0.01 0.05 0.04 -0.01 18 6 0.01 0.03 -0.03 0.01 0.01 -0.01 -0.01 -0.00 -0.00 19 6 -0.06 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.01 -0.01 20 6 0.05 -0.03 0.03 0.03 -0.02 0.02 0.01 -0.00 0.00 21 6 -0.01 0.03 -0.03 -0.00 0.01 -0.01 -0.01 0.00 -0.00 22 6 -0.06 -0.01 0.00 -0.03 -0.01 -0.00 0.01 -0.00 0.00 23 6 0.04 -0.04 0.04 0.03 -0.02 0.02 -0.00 -0.00 0.00 24 1 0.34 0.02 0.04 0.21 0.02 0.02 0.00 0.00 0.00 25 1 -0.25 0.13 -0.16 -0.15 0.09 -0.10 0.03 -0.02 0.03 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 27 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 28 1 -0.05 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 29 1 -0.05 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 30 1 0.07 0.06 -0.03 0.04 0.03 -0.02 0.01 0.01 -0.00 31 1 0.58 0.08 0.02 0.30 0.04 0.01 0.11 0.02 -0.00 32 1 -0.36 0.26 -0.24 -0.21 0.15 -0.14 -0.05 0.04 -0.03 33 1 -0.09 -0.08 0.01 -0.05 -0.17 -0.06 0.01 -0.02 0.02 34 1 0.01 0.12 0.03 0.17 -0.01 0.03 -0.39 -0.41 0.02 35 1 -0.03 -0.00 0.02 -0.01 -0.17 -0.14 0.04 -0.19 -0.09 36 8 0.01 -0.01 0.00 -0.04 0.02 -0.01 0.01 -0.01 0.01 37 6 -0.00 0.00 0.01 0.02 -0.02 -0.05 -0.00 0.01 0.03 38 1 -0.01 -0.00 -0.02 0.07 -0.04 0.07 -0.03 0.00 -0.05 39 1 -0.02 0.02 -0.00 0.12 -0.14 0.02 -0.08 0.09 -0.01 40 1 0.03 -0.03 -0.02 -0.15 0.15 0.09 0.10 -0.11 -0.05 41 1 0.04 0.01 -0.04 0.02 -0.02 0.15 -0.09 0.09 -0.07 42 1 -0.08 0.01 0.05 0.03 -0.08 -0.07 0.32 0.14 -0.09 64 65 66 A A A Frequencies -- 1185.0440 1188.4147 1190.3623 Red. masses -- 1.2706 1.2795 1.8183 Frc consts -- 1.0513 1.0647 1.5180 IR Inten -- 0.7424 2.0168 30.3419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.02 2 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 3 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.13 0.05 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.03 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.02 9 1 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.05 0.03 10 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.02 0.02 0.01 11 8 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.08 -0.08 0.06 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.03 0.09 14 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.08 -0.08 -0.06 15 8 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.03 0.01 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.01 -0.01 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -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 -0.00 -0.01 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 -0.02 0.00 25 1 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.03 -0.03 0.03 26 8 0.01 -0.04 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 27 6 -0.02 0.09 0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 -0.46 -0.48 0.09 0.00 0.00 0.00 0.00 -0.00 0.00 29 1 0.51 0.26 -0.36 -0.00 -0.00 0.00 0.01 0.00 0.00 30 1 0.03 -0.17 -0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 32 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.05 -0.04 33 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.04 34 1 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.07 -0.00 -0.02 35 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.10 0.45 0.36 36 8 0.00 -0.00 0.00 0.04 0.05 0.01 -0.06 0.05 -0.01 37 6 -0.00 0.00 0.00 -0.09 -0.10 -0.02 0.04 -0.02 -0.08 38 1 -0.00 0.00 -0.00 -0.38 0.54 0.21 0.13 -0.10 0.07 39 1 -0.00 0.00 -0.00 0.58 -0.23 -0.17 0.09 -0.17 0.04 40 1 0.00 -0.00 -0.00 0.24 0.13 0.05 -0.25 0.21 0.12 41 1 -0.00 0.00 -0.00 -0.02 -0.03 0.02 0.40 -0.23 0.11 42 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.24 0.23 0.01 67 68 69 A A A Frequencies -- 1207.3636 1218.2567 1219.1395 Red. masses -- 1.1747 1.3973 1.2270 Frc consts -- 1.0089 1.2219 1.0745 IR Inten -- 45.8612 9.4057 24.0102 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 -0.04 0.07 0.05 2 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.07 -0.24 -0.13 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 0.04 6 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 7 1 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.21 -0.14 -0.17 8 1 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.30 0.43 0.17 9 1 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.31 -0.31 -0.11 10 1 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.29 -0.10 -0.19 11 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 12 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 13 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 14 6 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.03 -0.03 0.00 15 8 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 16 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 17 8 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.03 0.02 -0.02 0.02 0.00 0.00 0.01 -0.00 0.01 19 6 0.01 -0.03 0.03 0.03 0.01 -0.00 0.00 -0.00 0.00 20 6 -0.03 -0.02 0.01 -0.03 0.00 -0.01 -0.00 0.00 -0.00 21 6 0.02 0.01 -0.00 -0.06 0.04 -0.04 0.00 -0.00 0.00 22 6 -0.04 0.02 -0.02 -0.00 -0.02 0.02 -0.01 0.00 -0.00 23 6 0.05 0.02 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.00 24 1 0.59 0.13 -0.01 -0.07 -0.04 0.02 0.04 0.01 0.00 25 1 -0.33 0.26 -0.27 0.16 -0.16 0.16 -0.03 0.02 -0.02 26 8 -0.03 0.00 -0.01 0.00 0.05 -0.04 -0.00 -0.00 -0.00 27 6 0.03 -0.01 0.01 0.07 -0.09 0.09 0.00 0.00 -0.00 28 1 -0.08 0.01 -0.00 -0.41 0.03 0.01 -0.00 0.00 -0.00 29 1 -0.08 -0.01 -0.02 -0.39 -0.07 -0.11 -0.00 0.00 -0.00 30 1 0.08 0.05 -0.03 0.53 0.42 -0.26 -0.00 -0.00 0.00 31 1 -0.37 -0.10 0.03 -0.03 0.01 -0.01 -0.03 -0.00 -0.00 32 1 0.26 -0.26 0.24 0.06 -0.02 0.02 0.00 -0.00 0.00 33 1 0.04 -0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.04 -0.02 34 1 -0.04 -0.01 0.01 0.01 0.00 -0.00 0.07 -0.13 -0.08 35 1 -0.02 0.03 0.03 0.01 -0.01 -0.01 -0.01 -0.00 0.02 36 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 39 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 40 1 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 41 1 0.03 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 42 1 0.02 0.03 0.01 -0.00 -0.01 -0.00 0.28 -0.07 -0.21 70 71 72 A A A Frequencies -- 1231.8776 1246.0433 1257.4150 Red. masses -- 2.0490 2.1991 1.5581 Frc consts -- 1.8320 2.0117 1.4515 IR Inten -- 63.8364 36.2800 11.8478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.05 2 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.00 3 1 0.00 0.03 0.02 0.03 0.11 0.06 0.10 0.40 0.21 4 6 0.00 -0.00 -0.03 0.01 -0.00 -0.00 0.02 -0.02 -0.00 5 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 6 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 0.02 0.01 0.01 0.00 0.00 -0.00 -0.03 -0.02 -0.03 8 1 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.05 0.03 -0.01 9 1 0.01 0.01 -0.00 0.01 0.01 0.01 -0.02 -0.02 0.02 10 1 0.02 -0.04 -0.06 0.00 -0.00 -0.00 0.04 0.04 0.01 11 8 0.02 0.03 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.08 0.06 -0.10 -0.02 0.02 0.00 -0.02 0.03 0.04 13 6 0.08 -0.04 -0.05 0.01 -0.01 -0.05 0.02 -0.02 -0.11 14 6 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.12 0.05 15 8 -0.00 0.00 0.01 0.02 0.03 -0.02 -0.01 0.03 0.01 16 6 0.01 -0.01 0.00 -0.12 0.02 -0.01 0.03 -0.02 -0.01 17 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 0.04 18 6 -0.01 0.00 -0.00 0.25 -0.02 0.06 -0.05 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.04 -0.03 0.03 -0.01 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.04 0.05 -0.05 0.01 -0.01 0.01 21 6 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 22 6 0.01 0.00 -0.00 -0.09 -0.03 0.01 0.02 0.01 -0.00 23 6 -0.00 0.00 -0.00 0.04 -0.02 0.02 -0.01 0.01 -0.01 24 1 0.01 0.00 -0.00 -0.27 -0.09 0.03 0.08 0.03 -0.01 25 1 0.02 -0.01 0.01 -0.30 0.14 -0.17 0.06 -0.03 0.03 26 8 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 27 6 -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 0.01 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 0.00 -0.00 -0.03 -0.03 0.02 0.01 0.01 -0.01 31 1 0.03 0.00 0.00 -0.38 -0.03 -0.04 0.08 0.01 0.01 32 1 0.00 -0.00 -0.00 -0.06 0.06 -0.05 0.00 -0.00 0.00 33 1 0.01 0.05 0.03 -0.60 -0.14 -0.10 0.16 0.02 0.02 34 1 -0.03 0.11 0.09 0.04 0.17 0.12 0.16 0.33 0.25 35 1 0.06 0.03 0.01 0.13 0.01 -0.07 0.22 0.18 -0.04 36 8 0.05 -0.07 0.14 0.01 -0.01 0.00 0.01 -0.01 -0.02 37 6 -0.04 0.07 -0.13 -0.00 0.00 0.01 -0.00 -0.00 0.04 38 1 0.26 -0.21 0.24 -0.01 0.00 -0.01 -0.06 0.04 -0.06 39 1 0.26 -0.39 0.16 -0.01 0.02 -0.00 -0.07 0.10 -0.03 40 1 -0.47 0.43 0.19 0.03 -0.03 -0.01 0.11 -0.11 -0.05 41 1 -0.12 -0.01 -0.04 -0.07 0.05 -0.01 -0.11 0.08 0.02 42 1 0.05 0.05 -0.00 0.09 0.10 0.01 0.41 0.41 -0.01 73 74 75 A A A Frequencies -- 1291.2545 1299.2073 1308.0480 Red. masses -- 1.4070 5.0675 1.2474 Frc consts -- 1.3822 5.0396 1.2575 IR Inten -- 4.4393 331.0968 4.3770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.10 0.01 0.01 -0.00 -0.05 -0.02 -0.03 2 8 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 3 1 -0.06 -0.27 -0.14 -0.01 -0.03 -0.01 0.07 0.24 0.13 4 6 -0.06 0.07 -0.04 0.01 -0.00 0.00 -0.03 -0.01 -0.01 5 6 0.02 -0.06 0.01 -0.00 0.00 -0.00 0.00 -0.03 0.01 6 8 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 7 1 0.15 0.10 0.12 -0.01 -0.01 -0.01 0.06 0.03 0.04 8 1 -0.21 -0.19 0.04 0.02 0.02 -0.00 -0.04 -0.02 0.04 9 1 0.30 0.34 -0.06 -0.04 -0.05 -0.00 0.19 0.21 -0.02 10 1 0.13 -0.01 -0.18 -0.03 -0.04 -0.00 0.20 0.36 0.08 11 8 0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 -0.01 0.00 0.02 -0.00 0.00 0.01 0.02 -0.01 -0.02 13 6 0.01 -0.01 -0.03 -0.00 -0.01 -0.01 -0.01 0.02 0.04 14 6 0.03 -0.02 -0.05 -0.01 -0.01 -0.01 0.02 0.03 0.08 15 8 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.02 0.00 -0.02 16 6 0.01 0.00 -0.00 0.06 -0.02 0.03 -0.02 -0.01 -0.01 17 8 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.03 18 6 -0.01 0.00 -0.00 -0.03 0.09 -0.08 0.01 -0.01 0.01 19 6 -0.00 0.00 -0.00 -0.05 -0.09 0.06 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.03 -0.03 0.03 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 0.37 0.02 0.05 0.02 0.00 0.00 22 6 0.00 0.00 0.00 0.13 -0.10 0.10 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.15 0.05 -0.06 -0.00 0.01 -0.01 24 1 0.00 0.00 -0.00 -0.37 0.01 -0.07 -0.00 0.01 -0.00 25 1 0.01 -0.00 0.00 -0.09 0.10 -0.10 -0.01 0.00 -0.01 26 8 -0.00 0.00 -0.00 -0.27 0.01 -0.05 -0.01 0.00 -0.00 27 6 0.00 0.00 -0.00 0.14 0.05 -0.02 0.01 0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.31 -0.01 -0.05 -0.02 0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.31 -0.01 -0.04 -0.02 -0.00 -0.00 30 1 0.00 0.00 -0.00 0.06 -0.02 0.03 0.00 0.00 0.00 31 1 0.01 0.00 0.00 -0.11 -0.08 0.05 -0.04 -0.01 -0.00 32 1 0.00 -0.00 0.00 -0.38 0.18 -0.19 -0.05 0.04 -0.03 33 1 0.01 -0.08 -0.04 -0.09 -0.11 -0.02 0.02 0.17 0.09 34 1 0.10 0.26 0.10 -0.11 0.04 0.07 0.29 -0.34 -0.30 35 1 0.04 0.16 0.07 -0.02 0.06 0.04 -0.18 -0.31 -0.11 36 8 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 37 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 38 1 -0.02 0.01 -0.02 -0.01 0.01 -0.00 0.02 -0.02 0.02 39 1 -0.02 0.03 -0.01 -0.01 0.01 -0.00 0.02 -0.04 0.01 40 1 0.03 -0.03 -0.01 0.00 -0.00 -0.00 -0.04 0.04 0.01 41 1 -0.06 0.01 0.02 -0.02 0.01 0.00 -0.02 -0.03 -0.00 42 1 0.35 -0.34 -0.32 -0.03 0.01 0.02 0.33 0.08 -0.15 76 77 78 A A A Frequencies -- 1333.9194 1338.4530 1352.2307 Red. masses -- 1.3240 1.3449 1.3606 Frc consts -- 1.3880 1.4196 1.4658 IR Inten -- 16.6214 12.6546 4.8597 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.05 0.01 0.00 0.04 0.01 0.02 2 8 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 3 1 -0.00 -0.03 -0.02 -0.02 -0.09 -0.05 -0.03 -0.12 -0.07 4 6 -0.05 -0.07 0.02 -0.04 -0.06 0.02 -0.04 -0.03 0.02 5 6 -0.00 -0.03 0.00 -0.00 -0.03 -0.00 -0.00 -0.02 -0.01 6 8 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 7 1 0.05 0.03 0.05 0.05 0.02 0.04 0.04 0.02 0.04 8 1 0.14 0.18 0.07 0.13 0.16 0.06 0.11 0.14 0.04 9 1 0.12 0.13 -0.01 0.10 0.11 -0.01 0.07 0.07 -0.01 10 1 0.21 0.49 0.20 0.17 0.38 0.16 0.11 0.17 0.06 11 8 -0.01 0.01 -0.02 -0.00 0.01 -0.02 0.01 0.00 -0.02 12 6 0.03 0.01 -0.00 0.02 0.01 0.00 -0.01 0.02 0.02 13 6 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.02 -0.03 -0.02 14 6 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.04 -0.03 15 8 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.03 16 6 0.05 0.01 0.03 -0.04 0.03 -0.01 -0.02 -0.06 -0.03 17 8 -0.02 -0.01 0.01 -0.01 -0.00 0.02 0.04 0.02 -0.03 18 6 0.00 0.07 -0.06 -0.02 -0.08 0.05 0.01 -0.01 0.03 19 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.02 20 6 -0.03 -0.02 0.01 0.04 0.02 -0.01 0.02 0.01 -0.01 21 6 -0.02 -0.02 0.01 0.02 0.04 -0.03 -0.00 -0.05 0.04 22 6 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.00 0.01 -0.01 23 6 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.04 0.02 -0.01 24 1 -0.23 -0.07 0.01 0.36 0.09 -0.02 -0.15 -0.01 -0.00 25 1 -0.11 0.10 -0.10 0.20 -0.16 0.17 -0.09 0.08 -0.08 26 8 0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 27 6 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.01 28 1 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.05 0.01 -0.00 29 1 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.04 -0.00 -0.01 30 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.03 0.01 -0.00 31 1 0.27 0.05 0.00 -0.35 -0.07 0.00 0.08 0.03 -0.01 32 1 0.23 -0.21 0.19 -0.28 0.24 -0.23 0.03 -0.02 0.02 33 1 -0.14 -0.35 -0.16 0.16 -0.16 -0.11 -0.05 0.72 0.38 34 1 -0.19 0.01 0.09 -0.09 0.11 0.10 0.03 0.23 0.14 35 1 0.00 0.06 0.02 0.05 0.07 0.01 -0.10 0.05 0.05 36 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 37 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 38 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 39 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.00 40 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 41 1 -0.14 -0.01 0.04 -0.09 -0.00 0.03 0.01 0.00 0.03 42 1 -0.08 0.02 0.05 -0.17 -0.02 0.09 -0.17 -0.03 0.10 79 80 81 A A A Frequencies -- 1359.7697 1365.5887 1398.5583 Red. masses -- 3.2623 1.2708 1.2801 Frc consts -- 3.5539 1.3963 1.4752 IR Inten -- 14.0421 19.8271 60.3411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 -0.03 -0.02 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 3 1 -0.00 -0.02 -0.01 -0.00 -0.03 -0.01 -0.05 -0.15 -0.09 4 6 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.07 -0.00 0.03 5 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.04 0.02 0.01 6 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 7 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.06 -0.04 -0.05 8 1 0.04 0.04 0.01 0.02 0.02 -0.00 -0.20 -0.17 0.01 9 1 0.02 0.02 -0.00 0.04 0.04 -0.00 0.02 0.00 0.02 10 1 0.02 -0.00 -0.01 0.00 0.18 0.12 0.34 -0.08 -0.23 11 8 0.01 0.01 0.00 -0.01 -0.04 -0.05 0.01 0.01 0.01 12 6 0.00 0.00 0.01 -0.11 0.04 0.03 0.01 0.02 -0.01 13 6 -0.00 -0.02 -0.01 0.01 -0.02 0.01 -0.03 -0.05 -0.01 14 6 0.01 -0.03 -0.01 0.01 0.03 -0.01 -0.03 0.03 0.03 15 8 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 16 6 0.07 -0.07 0.02 0.00 -0.01 -0.00 -0.03 -0.00 -0.01 17 8 0.02 0.02 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.02 18 6 0.04 0.15 -0.10 0.01 0.02 -0.01 0.02 0.02 -0.01 19 6 0.09 -0.08 0.08 0.01 -0.01 0.01 0.02 -0.01 0.01 20 6 -0.12 -0.05 0.02 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 21 6 -0.00 0.20 -0.17 0.00 0.02 -0.01 0.00 0.01 -0.01 22 6 0.03 -0.06 0.06 0.00 -0.01 0.01 0.01 -0.02 0.02 23 6 -0.14 -0.08 0.04 -0.01 -0.01 0.00 -0.01 0.00 -0.00 24 1 0.30 0.01 0.05 0.00 -0.00 0.00 -0.03 -0.00 -0.00 25 1 0.17 -0.19 0.18 -0.00 -0.00 0.00 -0.06 0.04 -0.05 26 8 0.08 -0.03 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.06 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.17 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 29 1 0.17 0.02 0.05 0.01 0.00 0.00 0.00 0.00 -0.00 30 1 -0.11 -0.05 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.01 31 1 -0.13 -0.06 0.03 0.00 -0.00 0.00 0.04 0.01 -0.00 32 1 -0.04 0.04 -0.03 0.00 -0.00 0.01 0.02 -0.01 0.02 33 1 -0.39 0.43 0.29 0.01 0.05 0.03 0.21 0.02 -0.00 34 1 -0.02 0.08 0.08 0.01 -0.14 -0.13 0.33 -0.11 -0.24 35 1 -0.22 -0.01 0.07 0.42 0.16 0.00 0.38 0.24 0.04 36 8 -0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 37 6 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.03 -0.02 39 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.03 -0.01 -0.01 40 1 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.03 -0.02 -0.02 41 1 -0.08 -0.06 0.07 0.69 0.34 -0.31 -0.13 -0.21 0.17 42 1 -0.01 0.01 0.01 0.03 -0.03 -0.02 -0.15 0.24 0.27 82 83 84 A A A Frequencies -- 1404.2278 1406.7449 1419.2550 Red. masses -- 1.4504 1.3785 1.4678 Frc consts -- 1.6851 1.6073 1.7420 IR Inten -- 10.5589 13.0179 44.6007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.02 0.01 0.01 0.02 0.01 -0.07 2 8 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 3 1 0.02 0.07 0.04 -0.04 -0.12 -0.07 0.02 0.11 0.06 4 6 -0.00 0.05 0.05 -0.05 -0.03 -0.00 -0.08 0.03 0.07 5 6 -0.04 -0.08 -0.02 0.05 0.07 0.02 0.02 -0.01 -0.00 6 8 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 7 1 0.19 0.14 0.16 -0.17 -0.13 -0.15 -0.00 -0.01 -0.00 8 1 0.32 0.36 0.08 -0.33 -0.34 -0.05 -0.07 -0.02 0.05 9 1 0.16 0.18 -0.05 -0.10 -0.12 0.04 0.13 0.12 0.01 10 1 0.03 -0.34 -0.19 0.19 0.17 -0.02 0.47 -0.27 -0.39 11 8 0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 12 6 0.03 -0.05 -0.02 0.05 -0.06 0.00 -0.06 0.01 0.02 13 6 -0.06 0.08 0.05 -0.04 0.07 0.03 0.05 0.03 0.01 14 6 -0.02 -0.04 -0.00 -0.00 -0.06 -0.01 -0.01 -0.02 0.00 15 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.04 0.01 -0.01 -0.01 0.00 -0.00 0.07 0.01 0.02 17 8 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 18 6 0.02 0.02 -0.02 0.01 0.01 -0.00 -0.03 -0.01 0.01 19 6 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.03 0.01 -0.01 20 6 -0.04 -0.00 -0.00 -0.01 -0.00 -0.00 0.05 0.00 0.01 21 6 0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 22 6 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.03 0.03 -0.03 23 6 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.01 24 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 25 1 -0.07 0.05 -0.05 -0.02 0.01 -0.01 0.10 -0.08 0.08 26 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 27 6 -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 -0.01 0.00 29 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 30 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 31 1 0.06 0.02 -0.01 0.03 0.01 -0.00 -0.08 -0.03 0.01 32 1 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.02 0.01 33 1 0.31 -0.03 -0.03 0.10 -0.00 -0.01 -0.36 -0.10 -0.03 34 1 0.15 0.16 0.05 -0.00 0.21 0.17 -0.15 0.01 0.08 35 1 0.24 -0.24 -0.25 -0.07 -0.24 -0.17 -0.28 -0.16 -0.00 36 8 -0.00 0.01 0.02 0.00 0.01 0.03 0.01 -0.00 -0.01 37 6 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.01 38 1 0.01 0.01 0.02 -0.00 0.05 0.06 -0.01 -0.01 -0.03 39 1 0.00 -0.02 0.01 -0.05 -0.01 0.02 0.02 0.01 -0.01 40 1 -0.04 0.04 0.02 -0.08 0.08 0.04 0.02 -0.03 -0.01 41 1 -0.00 0.16 -0.17 -0.08 0.46 -0.36 0.30 -0.03 -0.00 42 1 -0.15 -0.03 0.04 0.02 0.09 0.08 -0.15 0.15 0.11 85 86 87 A A A Frequencies -- 1423.8229 1432.1575 1442.2353 Red. masses -- 1.4457 1.3989 1.3738 Frc consts -- 1.7268 1.6905 1.6836 IR Inten -- 66.8686 26.1182 22.0281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.02 0.04 -0.01 -0.00 -0.08 0.05 2 8 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.05 -0.03 3 1 -0.01 -0.02 -0.01 0.05 0.14 0.09 -0.12 -0.38 -0.23 4 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.03 0.00 -0.02 5 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.01 6 8 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 0.00 7 1 0.06 0.05 0.05 -0.06 -0.05 -0.05 0.11 0.10 0.10 8 1 0.10 0.10 0.02 -0.09 -0.09 -0.02 0.06 0.07 0.01 9 1 0.04 0.05 -0.02 -0.02 -0.02 0.02 -0.07 -0.07 -0.05 10 1 -0.03 -0.12 -0.05 0.07 0.05 -0.02 -0.21 0.07 0.16 11 8 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.08 -0.07 0.02 0.03 0.01 -0.06 -0.02 0.01 -0.02 13 6 -0.06 -0.05 -0.03 -0.11 0.04 0.06 -0.01 0.05 0.04 14 6 0.01 0.06 0.02 0.04 -0.01 -0.02 -0.02 -0.04 0.00 15 8 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.01 16 6 0.07 -0.01 0.01 0.05 -0.03 -0.01 0.06 0.01 0.01 17 8 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 18 6 -0.03 -0.00 0.01 -0.02 0.00 0.00 -0.02 0.01 -0.01 19 6 -0.04 0.01 -0.01 -0.03 0.01 -0.01 -0.04 0.00 -0.01 20 6 0.06 -0.00 0.01 0.04 -0.00 0.01 0.05 -0.01 0.01 21 6 0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 22 6 -0.03 0.02 -0.03 -0.02 0.01 -0.02 -0.03 0.02 -0.02 23 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 24 1 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.02 -0.02 0.01 25 1 0.10 -0.08 0.09 0.07 -0.06 0.07 0.08 -0.08 0.08 26 8 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 29 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 30 1 0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 31 1 -0.09 -0.04 0.01 -0.06 -0.03 0.01 -0.07 -0.04 0.02 32 1 -0.01 -0.02 0.02 -0.01 -0.01 0.01 0.01 -0.04 0.04 33 1 -0.39 0.06 0.05 -0.23 0.13 0.08 -0.21 -0.06 -0.02 34 1 0.04 -0.18 -0.15 -0.30 -0.01 0.14 0.30 0.15 -0.02 35 1 0.17 0.31 0.13 0.66 -0.09 -0.27 0.07 -0.23 -0.16 36 8 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 37 6 0.01 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.01 0.00 38 1 -0.03 0.10 0.05 0.06 -0.09 0.00 0.02 -0.04 -0.00 39 1 -0.11 0.04 0.00 0.08 -0.06 0.02 0.05 -0.03 0.01 40 1 -0.12 0.11 0.08 0.06 -0.05 -0.05 0.04 -0.04 -0.03 41 1 -0.39 0.45 -0.28 -0.04 -0.26 0.15 0.14 -0.16 0.08 42 1 0.02 0.10 0.07 0.01 -0.17 -0.18 0.21 0.39 0.30 88 89 90 A A A Frequencies -- 1467.0445 1477.3157 1481.5359 Red. masses -- 1.6885 1.3137 1.8151 Frc consts -- 2.1411 1.6892 2.3474 IR Inten -- 13.1189 123.1804 1.6044 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.01 0.00 0.02 -0.01 -0.04 -0.03 -0.02 2 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 3 1 0.05 0.15 0.09 0.04 0.11 0.06 0.01 0.01 -0.00 4 6 -0.00 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 -0.00 0.01 5 6 0.01 0.02 0.00 0.10 0.01 -0.03 0.05 -0.00 -0.01 6 8 0.00 -0.00 0.00 -0.07 0.01 0.01 -0.03 0.00 0.00 7 1 -0.02 -0.02 -0.01 0.47 0.38 0.41 0.24 0.20 0.21 8 1 -0.04 -0.03 -0.01 -0.14 -0.08 0.05 -0.05 -0.03 0.02 9 1 -0.05 -0.06 0.02 -0.31 -0.38 -0.22 -0.13 -0.16 -0.13 10 1 -0.04 0.07 0.06 0.08 0.05 -0.00 0.08 -0.01 -0.05 11 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 13 6 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 14 6 -0.11 -0.05 0.02 -0.02 -0.01 0.00 0.08 0.04 -0.01 15 8 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.02 16 6 0.01 -0.00 0.02 0.03 0.01 -0.00 -0.09 -0.03 0.00 17 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 18 6 0.01 0.05 -0.04 -0.01 -0.03 0.02 0.04 0.06 -0.05 19 6 -0.08 0.00 -0.01 0.03 0.00 0.00 -0.08 -0.00 -0.01 20 6 0.07 -0.02 0.03 -0.03 0.01 -0.01 0.07 -0.03 0.03 21 6 0.03 0.04 -0.03 -0.02 -0.03 0.02 0.04 0.07 -0.05 22 6 -0.07 0.01 -0.02 0.03 0.00 0.00 -0.08 -0.01 -0.00 23 6 0.06 -0.02 0.03 -0.03 0.01 -0.01 0.09 -0.02 0.03 24 1 -0.16 -0.08 0.04 0.10 0.04 -0.02 -0.27 -0.10 0.04 25 1 0.09 -0.13 0.12 -0.02 0.05 -0.04 0.03 -0.11 0.10 26 8 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.02 0.01 27 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 28 1 0.03 -0.03 0.00 -0.03 0.01 -0.00 0.08 -0.02 0.01 29 1 0.03 -0.00 0.04 -0.03 -0.00 -0.01 0.07 0.00 0.03 30 1 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.03 0.05 -0.04 31 1 -0.15 -0.08 0.04 0.08 0.04 -0.02 -0.18 -0.09 0.05 32 1 0.05 -0.12 0.10 -0.02 0.05 -0.04 0.05 -0.13 0.10 33 1 0.07 -0.08 -0.03 -0.16 -0.01 -0.01 0.50 0.06 0.04 34 1 0.58 0.15 -0.18 0.08 0.01 -0.04 -0.41 -0.10 0.13 35 1 -0.03 0.03 0.02 0.02 0.02 0.00 -0.07 0.02 0.04 36 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 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 0.01 -0.01 0.01 -0.01 0.01 -0.00 39 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.01 40 1 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.01 0.01 41 1 0.02 0.00 -0.00 0.01 0.02 -0.02 -0.02 0.03 -0.01 42 1 -0.29 -0.46 -0.20 -0.06 -0.10 -0.07 0.13 0.19 0.05 91 92 93 A A A Frequencies -- 1499.9373 1502.4816 1515.0511 Red. masses -- 1.2010 1.1771 1.0486 Frc consts -- 1.5920 1.5656 1.4181 IR Inten -- 10.4692 2.7268 3.8101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.01 9 1 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 10 1 -0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 11 8 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.02 -0.04 0.04 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.04 -0.02 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.07 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 -0.12 0.10 -0.11 0.00 -0.00 0.00 0.00 0.00 -0.00 26 8 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.08 -0.05 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.46 0.25 0.06 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 29 1 0.50 0.07 -0.16 -0.02 -0.00 0.01 0.00 0.00 -0.00 30 1 0.34 0.41 -0.28 -0.02 -0.02 0.01 0.00 0.00 0.00 31 1 -0.08 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.07 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.02 0.00 -0.01 0.01 -0.02 -0.02 0.00 0.00 -0.00 35 1 0.01 -0.00 -0.00 -0.09 0.06 0.06 -0.00 -0.00 -0.00 36 8 -0.00 0.00 -0.00 -0.02 0.03 -0.01 -0.01 -0.01 0.00 37 6 -0.00 0.00 -0.00 -0.07 0.07 -0.01 -0.04 -0.04 -0.00 38 1 0.01 -0.02 0.01 0.27 -0.41 0.16 0.22 -0.32 0.18 39 1 0.02 -0.02 0.01 0.34 -0.32 0.17 -0.04 0.40 -0.38 40 1 0.02 -0.01 -0.02 0.46 -0.30 -0.32 0.44 0.51 0.22 41 1 -0.00 0.01 -0.00 -0.06 0.17 -0.09 0.00 -0.00 -0.01 42 1 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1521.1836 1534.6790 1538.4195 Red. masses -- 1.0481 1.0609 1.0547 Frc consts -- 1.4289 1.4722 1.4706 IR Inten -- 5.5030 39.3316 5.1937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.04 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -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 0.01 -0.00 0.00 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 25 1 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 26 8 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 27 6 0.01 -0.04 -0.05 0.02 -0.04 0.03 0.00 -0.00 0.00 28 1 -0.46 0.13 -0.09 -0.13 0.64 -0.05 -0.00 0.01 -0.00 29 1 0.44 -0.04 0.20 -0.03 0.16 -0.64 0.00 0.00 -0.01 30 1 -0.09 0.46 0.55 -0.19 -0.24 0.17 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 -0.05 -0.02 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 36 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 37 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.06 38 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.08 0.29 0.64 39 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.54 -0.12 0.30 40 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.26 0.00 -0.08 41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.08 0.05 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 97 98 99 A A A Frequencies -- 1542.3616 1568.5490 1638.1760 Red. masses -- 1.0887 2.5333 6.3932 Frc consts -- 1.5259 3.6722 10.1085 IR Inten -- 0.6812 70.9176 13.3161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.42 0.35 0.43 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.19 -0.23 0.64 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.04 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.04 0.01 -0.02 0.04 0.03 -0.02 17 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 0.14 -0.05 0.06 -0.11 -0.26 0.20 19 6 -0.00 0.00 -0.00 -0.05 0.10 -0.09 -0.07 0.19 -0.16 20 6 -0.00 -0.00 0.00 -0.12 -0.07 0.03 -0.08 -0.14 0.10 21 6 0.00 0.00 -0.00 0.18 -0.01 0.04 0.06 0.28 -0.22 22 6 -0.00 -0.00 0.00 -0.06 0.07 -0.07 0.06 -0.20 0.18 23 6 0.00 -0.00 0.00 -0.11 -0.04 0.02 0.14 0.14 -0.10 24 1 -0.00 -0.00 0.00 0.40 0.05 0.02 -0.29 0.06 -0.10 25 1 -0.00 -0.00 0.00 0.31 -0.21 0.22 -0.37 0.12 -0.16 26 8 0.00 -0.00 0.00 -0.06 -0.00 -0.01 0.02 -0.03 0.03 27 6 0.00 -0.00 0.00 -0.03 -0.02 0.01 -0.01 0.01 -0.01 28 1 -0.00 0.00 -0.00 0.15 0.20 0.01 -0.02 -0.01 -0.01 29 1 0.00 0.00 -0.00 0.18 0.05 -0.16 -0.03 0.00 0.01 30 1 -0.00 -0.00 0.00 0.08 0.11 -0.08 -0.08 -0.06 0.04 31 1 0.00 -0.00 0.00 0.41 0.05 0.03 0.13 -0.10 0.10 32 1 0.00 -0.00 -0.00 0.32 -0.21 0.21 0.28 -0.10 0.12 33 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.29 -0.01 -0.03 34 1 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.01 35 1 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 36 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 37 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.04 0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 -0.05 -0.02 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.03 0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.00 100 101 102 A A A Frequencies -- 1675.6702 2990.3698 2993.5548 Red. masses -- 5.7619 1.0732 1.0805 Frc consts -- 9.5321 5.6543 5.7049 IR Inten -- 101.5963 41.6497 15.3440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.02 0.03 -0.06 0.01 -0.01 0.02 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.38 -0.45 0.66 -0.15 0.18 -0.26 9 1 0.00 0.00 0.00 -0.11 0.10 0.04 0.05 -0.04 -0.02 10 1 0.00 -0.00 -0.00 -0.11 0.11 -0.21 -0.01 0.02 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 14 6 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.02 0.04 -0.06 15 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 17 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.22 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 0.25 -0.09 0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.31 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 0.19 0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.22 0.07 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 0.32 0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.41 -0.11 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.11 -0.20 0.19 0.00 0.00 -0.00 0.00 0.00 -0.00 26 8 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 0.08 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.09 0.02 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.02 0.05 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 0.33 0.14 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.14 0.25 -0.22 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.04 -0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.05 34 1 0.00 0.00 -0.00 0.12 -0.16 0.25 0.33 -0.45 0.67 35 1 0.01 -0.00 -0.00 -0.03 0.06 -0.09 -0.08 0.17 -0.27 36 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 39 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 40 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 42 1 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.02 103 104 105 A A A Frequencies -- 3011.4020 3017.7308 3019.1572 Red. masses -- 1.0836 1.0850 1.0837 Frc consts -- 5.7898 5.8218 5.8201 IR Inten -- 11.6942 18.8414 111.5581 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 -0.01 0.01 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 4 6 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.03 0.03 -0.05 5 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 6 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.03 0.04 -0.05 -0.05 0.06 -0.09 0.07 -0.09 0.12 9 1 0.02 -0.02 -0.01 0.04 -0.03 -0.02 -0.05 0.05 0.03 10 1 -0.10 0.11 -0.20 -0.21 0.23 -0.40 0.32 -0.34 0.61 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.04 -0.06 -0.00 -0.00 0.00 -0.01 0.01 -0.01 14 6 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.01 -0.00 0.03 -0.06 -0.00 0.02 -0.04 17 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 25 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 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 -0.02 0.00 -0.00 -0.02 29 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 30 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 31 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.05 -0.11 0.00 -0.40 0.74 0.00 -0.24 0.45 34 1 0.11 -0.15 0.23 -0.00 0.01 -0.02 0.08 -0.11 0.17 35 1 0.22 -0.47 0.73 -0.01 0.01 -0.02 0.05 -0.11 0.18 36 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 39 1 -0.01 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.03 40 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 41 1 -0.02 -0.06 -0.09 0.00 0.00 0.00 -0.01 -0.02 -0.02 42 1 -0.03 0.03 -0.04 0.02 -0.03 0.04 -0.04 0.06 -0.09 106 107 108 A A A Frequencies -- 3025.1980 3026.0730 3058.6227 Red. masses -- 1.0390 1.0348 1.0866 Frc consts -- 5.6024 5.5830 5.9893 IR Inten -- 52.2840 59.1204 53.3204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.02 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.07 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.02 0.04 -0.03 -0.00 -0.00 0.00 28 1 -0.01 0.01 0.05 -0.08 0.06 0.67 0.00 -0.00 -0.00 29 1 0.01 -0.05 -0.02 0.06 -0.64 -0.18 -0.00 0.00 0.00 30 1 -0.02 0.01 -0.01 -0.23 0.12 -0.14 0.00 -0.00 0.00 31 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 -0.00 0.00 34 1 0.01 -0.02 0.03 0.00 -0.00 0.00 0.01 -0.01 0.01 35 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.03 -0.06 0.09 36 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 6 0.01 -0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.00 38 1 -0.39 -0.23 0.13 0.03 0.02 -0.01 -0.01 -0.00 0.00 39 1 0.25 0.52 0.58 -0.02 -0.04 -0.05 0.02 0.07 0.07 40 1 -0.06 0.14 -0.26 0.00 -0.01 0.02 -0.01 0.02 -0.02 41 1 -0.01 -0.06 -0.07 0.00 0.01 0.01 0.13 0.57 0.79 42 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.02 109 110 111 A A A Frequencies -- 3085.3680 3093.2237 3093.3402 Red. masses -- 1.1068 1.0900 1.0966 Frc consts -- 6.2076 6.1449 6.1821 IR Inten -- 42.6829 18.3451 42.5098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.03 0.04 -0.05 -0.02 0.02 -0.03 2 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 9 1 0.00 -0.00 -0.00 -0.03 0.03 0.02 -0.03 0.03 0.02 10 1 0.00 -0.00 0.00 0.03 -0.03 0.05 0.02 -0.02 0.04 11 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.01 -0.06 -0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 -0.07 0.05 0.70 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 -0.07 0.68 0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.02 -0.04 0.05 0.01 -0.02 0.03 35 1 0.00 -0.00 0.00 0.02 -0.03 0.05 0.01 -0.01 0.02 36 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 0.00 0.00 0.00 0.04 0.03 0.01 -0.06 -0.05 -0.02 38 1 -0.00 -0.00 0.00 -0.35 -0.21 0.13 0.58 0.35 -0.22 39 1 -0.00 -0.00 -0.00 -0.08 -0.16 -0.19 0.13 0.28 0.32 40 1 -0.00 0.00 -0.00 -0.01 0.05 -0.08 0.01 -0.09 0.13 41 1 0.00 0.00 0.00 0.00 0.02 0.03 -0.00 -0.02 -0.02 42 1 -0.00 0.00 -0.00 0.32 -0.46 0.64 0.19 -0.27 0.38 112 113 114 A A A Frequencies -- 3109.3165 3155.2064 3158.2087 Red. masses -- 1.0930 1.1018 1.0998 Frc consts -- 6.2259 6.4624 6.4631 IR Inten -- 35.9515 22.8487 27.8452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.07 0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.06 -0.08 0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.71 -0.57 -0.37 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.02 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.01 26 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.05 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 0.19 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.18 -0.07 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.75 -0.39 0.45 31 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 0.04 -0.08 0.00 -0.00 0.00 38 1 0.01 0.01 -0.00 -0.24 -0.14 0.07 0.00 0.00 -0.00 39 1 0.00 0.00 0.01 0.05 0.11 0.10 -0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.17 -0.46 0.80 -0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 42 1 0.02 -0.03 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3180.3794 3207.9911 3223.7929 Red. masses -- 1.0893 1.0877 1.0940 Frc consts -- 6.4914 6.5952 6.6989 IR Inten -- 12.5419 6.0195 9.5229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.03 0.03 -0.02 -0.06 -0.04 0.02 20 6 0.00 -0.00 0.00 0.01 -0.05 0.05 0.01 -0.04 0.03 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 23 6 0.01 -0.06 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.16 0.73 -0.64 0.01 -0.03 0.02 -0.00 0.01 -0.01 25 1 -0.13 -0.10 0.06 -0.02 -0.01 0.01 0.12 0.09 -0.05 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 -0.01 0.02 -0.02 -0.15 0.62 -0.53 -0.11 0.41 -0.35 32 1 -0.01 -0.01 0.00 -0.42 -0.32 0.18 0.62 0.46 -0.26 33 1 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3226.9075 3670.1528 3716.0661 Red. masses -- 1.0913 1.0657 1.0658 Frc consts -- 6.6954 8.4577 8.6715 IR Inten -- 11.1002 99.8730 17.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.05 3 1 0.00 0.00 -0.00 -0.01 0.03 -0.04 0.26 -0.47 0.84 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 8 -0.00 -0.00 -0.00 -0.04 0.03 0.03 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 0.71 -0.50 -0.48 0.04 -0.02 -0.03 8 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.01 0.01 -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 -0.06 -0.05 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.03 0.12 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.73 0.54 -0.34 0.00 0.00 -0.00 0.00 0.00 -0.00 26 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 30 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 0.01 -0.05 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.11 -0.08 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 36 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Molecular mass: 312.12090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2829.174881 15310.975629 16867.221338 X 0.999997 -0.001807 -0.001498 Y 0.001785 0.999889 -0.014785 Z 0.001525 0.014782 0.999890 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03061 0.00566 0.00514 Rotational constants (GHZ): 0.63790 0.11787 0.10700 Zero-point vibrational energy 912185.2 (Joules/Mol) 218.01750 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.55 37.21 56.43 99.94 110.29 (Kelvin) 125.52 165.49 173.46 204.53 234.88 245.51 262.43 301.11 327.31 335.10 361.43 392.33 438.48 442.60 469.24 476.16 526.69 576.57 595.88 613.56 637.74 667.14 713.54 725.84 781.46 816.88 860.98 874.96 914.48 933.95 954.39 1041.47 1062.82 1125.95 1131.49 1186.60 1217.98 1252.05 1290.19 1329.97 1343.04 1363.46 1397.11 1399.99 1470.83 1476.09 1492.32 1500.22 1538.48 1550.59 1554.39 1581.85 1586.51 1620.62 1633.87 1649.22 1655.76 1695.35 1705.01 1709.86 1712.67 1737.13 1752.80 1754.07 1772.40 1792.78 1809.14 1857.83 1869.27 1881.99 1919.21 1925.74 1945.56 1956.41 1964.78 2012.21 2020.37 2023.99 2041.99 2048.56 2060.56 2075.05 2110.75 2125.53 2131.60 2158.08 2161.74 2179.82 2188.64 2208.06 2213.44 2219.11 2256.79 2356.97 2410.92 4302.48 4307.06 4332.74 4341.84 4343.89 4352.59 4353.84 4400.68 4439.16 4450.46 4450.63 4473.61 4539.64 4543.96 4575.86 4615.58 4638.32 4642.80 5280.53 5346.59 Zero-point correction= 0.347433 (Hartree/Particle) Thermal correction to Energy= 0.368085 Thermal correction to Enthalpy= 0.369029 Thermal correction to Gibbs Free Energy= 0.296095 Sum of electronic and zero-point Energies= -1109.777602 Sum of electronic and thermal Energies= -1109.756950 Sum of electronic and thermal Enthalpies= -1109.756006 Sum of electronic and thermal Free Energies= -1109.828940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 230.977 78.598 153.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.111 Rotational 0.889 2.981 34.945 Vibrational 229.199 72.637 75.445 Vibration 1 0.593 1.987 7.733 Vibration 2 0.593 1.985 6.124 Vibration 3 0.594 1.981 5.298 Vibration 4 0.598 1.969 4.169 Vibration 5 0.599 1.965 3.975 Vibration 6 0.601 1.958 3.721 Vibration 7 0.608 1.937 3.182 Vibration 8 0.609 1.932 3.091 Vibration 9 0.616 1.911 2.775 Vibration 10 0.623 1.888 2.512 Vibration 11 0.626 1.879 2.428 Vibration 12 0.630 1.864 2.304 Vibration 13 0.642 1.827 2.050 Vibration 14 0.651 1.799 1.899 Vibration 15 0.654 1.791 1.856 Vibration 16 0.663 1.761 1.722 Vibration 17 0.676 1.724 1.579 Vibration 18 0.696 1.665 1.391 Vibration 19 0.697 1.659 1.375 Vibration 20 0.710 1.623 1.279 Vibration 21 0.713 1.614 1.255 Vibration 22 0.739 1.542 1.096 Vibration 23 0.767 1.469 0.960 Vibration 24 0.778 1.439 0.912 Vibration 25 0.788 1.413 0.870 Vibration 26 0.803 1.376 0.816 Vibration 27 0.821 1.331 0.755 Vibration 28 0.852 1.259 0.668 Vibration 29 0.860 1.240 0.647 Vibration 30 0.898 1.155 0.559 Vibration 31 0.924 1.101 0.509 Vibration 32 0.956 1.035 0.452 Vibration 33 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.639311-136 -136.194288 -313.598937 Total V=0 0.410829D+24 23.613661 54.372464 Vib (Bot) 0.304842-151 -151.515925 -348.878310 Vib (Bot) 1 0.180128D+02 1.255581 2.891083 Vib (Bot) 2 0.800847D+01 0.903550 2.080500 Vib (Bot) 3 0.527559D+01 0.722271 1.663091 Vib (Bot) 4 0.296945D+01 0.472676 1.088378 Vib (Bot) 5 0.268807D+01 0.429441 0.988824 Vib (Bot) 6 0.235778D+01 0.372503 0.857719 Vib (Bot) 7 0.177870D+01 0.250103 0.575883 Vib (Bot) 8 0.169485D+01 0.229130 0.527591 Vib (Bot) 9 0.142953D+01 0.155194 0.357348 Vib (Bot) 10 0.123711D+01 0.092409 0.212779 Vib (Bot) 11 0.118077D+01 0.072164 0.166163 Vib (Bot) 12 0.110027D+01 0.041499 0.095554 Vib (Bot) 13 0.949292D+00 -0.022600 -0.052039 Vib (Bot) 14 0.866738D+00 -0.062112 -0.143019 Vib (Bot) 15 0.844560D+00 -0.073369 -0.168939 Vib (Bot) 16 0.776497D+00 -0.109860 -0.252962 Vib (Bot) 17 0.707765D+00 -0.150111 -0.345643 Vib (Bot) 18 0.622349D+00 -0.205966 -0.474254 Vib (Bot) 19 0.615532D+00 -0.210749 -0.485268 Vib (Bot) 20 0.574265D+00 -0.240888 -0.554664 Vib (Bot) 21 0.564253D+00 -0.248527 -0.572253 Vib (Bot) 22 0.498660D+00 -0.302195 -0.695830 Vib (Bot) 23 0.444532D+00 -0.352097 -0.810733 Vib (Bot) 24 0.425849D+00 -0.370745 -0.853671 Vib (Bot) 25 0.409715D+00 -0.387518 -0.892293 Vib (Bot) 26 0.388997D+00 -0.410053 -0.944183 Vib (Bot) 27 0.365700D+00 -0.436875 -1.005943 Vib (Bot) 28 0.332592D+00 -0.478088 -1.100838 Vib (Bot) 29 0.324486D+00 -0.488804 -1.125512 Vib (Bot) 30 0.290830D+00 -0.536360 -1.235015 Vib (Bot) 31 0.271676D+00 -0.565949 -1.303145 Vib (Bot) 32 0.249936D+00 -0.602172 -1.386552 Vib (Bot) 33 0.243486D+00 -0.613527 -1.412697 Vib (V=0) 0.195895D+09 8.292024 19.093092 Vib (V=0) 1 0.185197D+02 1.267635 2.918838 Vib (V=0) 2 0.852406D+01 0.930647 2.142893 Vib (V=0) 3 0.579923D+01 0.763370 1.757726 Vib (V=0) 4 0.351125D+01 0.545462 1.255973 Vib (V=0) 5 0.323418D+01 0.509764 1.173775 Vib (V=0) 6 0.291021D+01 0.463924 1.068225 Vib (V=0) 7 0.234764D+01 0.370632 0.853411 Vib (V=0) 8 0.226706D+01 0.355463 0.818484 Vib (V=0) 9 0.201445D+01 0.304157 0.700347 Vib (V=0) 10 0.183433D+01 0.263478 0.606681 Vib (V=0) 11 0.178227D+01 0.250973 0.577886 Vib (V=0) 12 0.170855D+01 0.232627 0.535644 Vib (V=0) 13 0.157292D+01 0.196706 0.452933 Vib (V=0) 14 0.150062D+01 0.176270 0.405876 Vib (V=0) 15 0.148147D+01 0.170693 0.393034 Vib (V=0) 16 0.142355D+01 0.153373 0.353155 Vib (V=0) 17 0.136656D+01 0.135630 0.312299 Vib (V=0) 18 0.129832D+01 0.113383 0.261073 Vib (V=0) 19 0.129302D+01 0.111605 0.256980 Vib (V=0) 20 0.126143D+01 0.100864 0.232249 Vib (V=0) 21 0.125391D+01 0.098267 0.226267 Vib (V=0) 22 0.120616D+01 0.081405 0.187442 Vib (V=0) 23 0.116904D+01 0.067828 0.156179 Vib (V=0) 24 0.115677D+01 0.063247 0.145632 Vib (V=0) 25 0.114643D+01 0.059346 0.136649 Vib (V=0) 26 0.113350D+01 0.054421 0.125308 Vib (V=0) 27 0.111946D+01 0.049010 0.112850 Vib (V=0) 28 0.110051D+01 0.041596 0.095778 Vib (V=0) 29 0.109606D+01 0.039836 0.091725 Vib (V=0) 30 0.107843D+01 0.032792 0.075507 Vib (V=0) 31 0.106904D+01 0.028994 0.066762 Vib (V=0) 32 0.105899D+01 0.024891 0.057314 Vib (V=0) 33 0.105613D+01 0.023719 0.054615 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.216740D+09 8.335938 19.194207 Rotational 0.967606D+07 6.985699 16.085166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003506 -0.000001898 0.000002766 2 8 0.000002650 0.000002131 -0.000002412 3 1 -0.000001792 -0.000000076 0.000000036 4 6 0.000005405 0.000000294 -0.000004448 5 6 -0.000002131 0.000001019 0.000003183 6 8 0.000000245 0.000003603 -0.000000043 7 1 0.000000478 -0.000002552 -0.000000517 8 1 -0.000001034 -0.000000050 0.000001002 9 1 -0.000000638 -0.000000387 0.000001227 10 1 -0.000000045 0.000001047 0.000001570 11 8 -0.000001356 -0.000013547 0.000008754 12 6 -0.000001441 0.000017644 -0.000005066 13 6 0.000003636 -0.000005428 -0.000000611 14 6 0.000005792 0.000001351 0.000000022 15 8 -0.000003486 0.000000615 -0.000003359 16 6 -0.000005147 0.000007936 0.000003599 17 8 0.000003393 -0.000002498 -0.000003904 18 6 0.000006138 0.000007510 -0.000001726 19 6 -0.000004057 -0.000002584 -0.000000751 20 6 0.000002048 -0.000001917 0.000003302 21 6 0.000001610 0.000005110 -0.000000826 22 6 -0.000003528 -0.000002196 -0.000002375 23 6 0.000003806 -0.000005704 0.000003373 24 1 0.000000859 0.000000337 -0.000001519 25 1 0.000002469 -0.000000953 0.000001045 26 8 0.000000998 -0.000001607 -0.000002607 27 6 -0.000003351 0.000001069 -0.000001013 28 1 0.000000356 0.000000564 -0.000001052 29 1 -0.000000197 -0.000000382 -0.000000865 30 1 0.000000390 0.000000273 -0.000000355 31 1 0.000000293 -0.000000178 0.000000415 32 1 -0.000000145 -0.000000750 -0.000000113 33 1 -0.000000205 0.000000547 0.000000149 34 1 -0.000000531 0.000000741 0.000001771 35 1 -0.000000751 -0.000000655 0.000001340 36 8 -0.000005961 -0.000004052 0.000001692 37 6 0.000001437 -0.000002199 -0.000002658 38 1 -0.000000286 -0.000000494 0.000000795 39 1 -0.000000338 -0.000001177 0.000000111 40 1 -0.000001274 -0.000000330 -0.000000048 41 1 0.000000225 -0.000000652 0.000000441 42 1 -0.000001027 0.000000473 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017644 RMS 0.000003269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012203 RMS 0.000001811 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 --- 0.00044 0.00278 0.00304 0.00319 0.00397 Eigenvalues --- 0.00408 0.00532 0.00865 0.00932 0.01076 Eigenvalues --- 0.01419 0.01450 0.01744 0.01789 0.01895 Eigenvalues --- 0.02025 0.02211 0.02252 0.02395 0.02635 Eigenvalues --- 0.02752 0.02776 0.03166 0.04069 0.04354 Eigenvalues --- 0.04555 0.04845 0.05053 0.05151 0.05539 Eigenvalues --- 0.05759 0.05974 0.06117 0.06421 0.06642 Eigenvalues --- 0.07210 0.07303 0.08157 0.08819 0.09031 Eigenvalues --- 0.09048 0.09056 0.09081 0.09140 0.09451 Eigenvalues --- 0.09916 0.10826 0.11062 0.11670 0.11930 Eigenvalues --- 0.12753 0.12863 0.13463 0.13514 0.14003 Eigenvalues --- 0.14197 0.14899 0.15369 0.16900 0.17384 Eigenvalues --- 0.17817 0.18433 0.18476 0.18761 0.18914 Eigenvalues --- 0.18945 0.19224 0.19421 0.19635 0.19880 Eigenvalues --- 0.20078 0.20718 0.22111 0.22162 0.23021 Eigenvalues --- 0.23073 0.24601 0.25041 0.25513 0.26365 Eigenvalues --- 0.27472 0.28157 0.28882 0.30702 0.30912 Eigenvalues --- 0.31057 0.31616 0.32023 0.32544 0.32910 Eigenvalues --- 0.32964 0.32973 0.33055 0.33260 0.33321 Eigenvalues --- 0.33848 0.33931 0.34006 0.34213 0.34822 Eigenvalues --- 0.34856 0.35371 0.35765 0.36299 0.36618 Eigenvalues --- 0.36824 0.37632 0.38035 0.38117 0.38687 Eigenvalues --- 0.40261 0.41191 0.42149 0.42466 0.46203 Eigenvalues --- 0.47520 0.48871 0.49768 0.50507 0.54079 Angle between quadratic step and forces= 79.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036716 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70154 -0.00000 0.00000 -0.00001 -0.00001 2.70152 R2 2.94807 0.00000 0.00000 0.00001 0.00001 2.94808 R3 2.85861 0.00000 0.00000 0.00001 0.00001 2.85862 R4 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 R5 1.83717 -0.00000 0.00000 -0.00000 -0.00000 1.83717 R6 2.89798 0.00000 0.00000 0.00000 0.00000 2.89798 R7 2.08007 0.00000 0.00000 0.00000 0.00000 2.08007 R8 2.71761 -0.00000 0.00000 -0.00002 -0.00002 2.71759 R9 2.67349 -0.00000 0.00000 -0.00000 -0.00000 2.67348 R10 2.08433 0.00000 0.00000 0.00000 0.00000 2.08433 R11 2.06767 -0.00000 0.00000 -0.00000 -0.00000 2.06767 R12 1.84121 -0.00000 0.00000 -0.00001 -0.00001 1.84120 R13 2.70720 0.00001 0.00000 0.00007 0.00007 2.70726 R14 2.87861 -0.00001 0.00000 -0.00003 -0.00003 2.87858 R15 2.63510 -0.00001 0.00000 -0.00003 -0.00003 2.63506 R16 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 R17 2.87235 0.00000 0.00000 -0.00000 -0.00000 2.87235 R18 2.67100 0.00000 0.00000 0.00000 0.00000 2.67101 R19 2.08031 0.00000 0.00000 0.00000 0.00000 2.08031 R20 2.68688 0.00000 0.00000 0.00002 0.00002 2.68689 R21 2.08380 0.00000 0.00000 -0.00000 -0.00000 2.08379 R22 2.69488 -0.00000 0.00000 0.00000 0.00000 2.69488 R23 2.75371 0.00001 0.00000 0.00002 0.00002 2.75373 R24 2.84345 -0.00000 0.00000 -0.00000 -0.00000 2.84344 R25 2.07852 0.00000 0.00000 -0.00001 -0.00001 2.07852 R26 2.65128 0.00000 0.00000 0.00001 0.00001 2.65129 R27 2.63464 -0.00001 0.00000 -0.00001 -0.00001 2.63462 R28 2.62086 -0.00000 0.00000 -0.00001 -0.00001 2.62085 R29 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 R30 2.65389 0.00000 0.00000 0.00001 0.00001 2.65390 R31 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R32 2.64457 -0.00000 0.00000 -0.00001 -0.00001 2.64456 R33 2.57753 0.00000 0.00000 0.00000 0.00000 2.57753 R34 2.64022 0.00000 0.00000 0.00001 0.00001 2.64023 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R37 2.68118 0.00000 0.00000 0.00000 0.00000 2.68118 R38 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 R39 2.07499 -0.00000 0.00000 0.00000 0.00000 2.07499 R40 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R41 2.69098 0.00000 0.00000 0.00001 0.00001 2.69099 R42 2.07170 0.00000 0.00000 -0.00000 -0.00000 2.07170 R43 2.07769 -0.00000 0.00000 -0.00000 -0.00000 2.07769 R44 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 A1 1.93787 0.00000 0.00000 0.00001 0.00001 1.93788 A2 2.00522 -0.00000 0.00000 0.00000 0.00000 2.00522 A3 1.83149 0.00000 0.00000 0.00001 0.00001 1.83151 A4 1.84764 0.00000 0.00000 -0.00001 -0.00001 1.84763 A5 1.91760 -0.00000 0.00000 -0.00001 -0.00001 1.91759 A6 1.92459 0.00000 0.00000 -0.00001 -0.00001 1.92458 A7 1.88571 0.00000 0.00000 0.00001 0.00001 1.88572 A8 1.96080 0.00000 0.00000 -0.00001 -0.00001 1.96079 A9 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A10 1.96503 -0.00000 0.00000 -0.00002 -0.00002 1.96501 A11 1.88792 -0.00000 0.00000 -0.00001 -0.00001 1.88791 A12 1.85654 -0.00000 0.00000 0.00002 0.00002 1.85656 A13 1.91262 0.00000 0.00000 0.00002 0.00002 1.91264 A14 1.95709 0.00000 0.00000 -0.00001 -0.00001 1.95709 A15 1.90302 0.00000 0.00000 0.00001 0.00001 1.90303 A16 1.89506 -0.00000 0.00000 0.00000 0.00000 1.89507 A17 1.95868 -0.00000 0.00000 0.00000 0.00000 1.95868 A18 1.87162 -0.00000 0.00000 -0.00001 -0.00001 1.87161 A19 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A20 1.85451 -0.00000 0.00000 -0.00001 -0.00001 1.85450 A21 2.03140 -0.00000 0.00000 -0.00004 -0.00004 2.03136 A22 1.83941 0.00000 0.00000 -0.00001 -0.00001 1.83940 A23 1.97917 -0.00000 0.00000 -0.00001 -0.00001 1.97916 A24 1.81727 -0.00000 0.00000 -0.00001 -0.00001 1.81726 A25 1.91980 -0.00000 0.00000 0.00001 0.00001 1.91980 A26 1.96829 0.00000 0.00000 0.00001 0.00001 1.96830 A27 1.93686 0.00000 0.00000 0.00001 0.00001 1.93687 A28 1.92027 0.00000 0.00000 0.00003 0.00003 1.92031 A29 2.07306 -0.00000 0.00000 -0.00003 -0.00003 2.07303 A30 1.84718 0.00000 0.00000 0.00001 0.00001 1.84720 A31 1.78816 0.00000 0.00000 -0.00002 -0.00002 1.78814 A32 1.90795 -0.00000 0.00000 -0.00002 -0.00002 1.90793 A33 1.92422 0.00000 0.00000 0.00002 0.00002 1.92424 A34 1.90945 -0.00000 0.00000 -0.00001 -0.00001 1.90944 A35 2.06455 0.00000 0.00000 -0.00002 -0.00002 2.06453 A36 1.90494 -0.00000 0.00000 0.00001 0.00001 1.90495 A37 1.76063 -0.00000 0.00000 -0.00001 -0.00001 1.76062 A38 1.90510 0.00000 0.00000 0.00003 0.00003 1.90513 A39 1.91077 -0.00000 0.00000 0.00001 0.00001 1.91078 A40 1.82331 0.00000 0.00000 0.00006 0.00006 1.82337 A41 1.86734 -0.00000 0.00000 0.00000 0.00000 1.86734 A42 1.93596 -0.00000 0.00000 -0.00002 -0.00002 1.93594 A43 1.92260 0.00000 0.00000 0.00002 0.00002 1.92262 A44 1.95724 -0.00000 0.00000 -0.00001 -0.00001 1.95723 A45 1.84601 0.00000 0.00000 -0.00002 -0.00002 1.84599 A46 1.93172 0.00000 0.00000 0.00002 0.00002 1.93174 A47 1.85342 -0.00000 0.00000 -0.00003 -0.00003 1.85340 A48 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A49 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A50 2.07038 0.00000 0.00000 -0.00000 -0.00000 2.07038 A51 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A53 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A54 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A55 2.11797 -0.00000 0.00000 -0.00001 -0.00001 2.11796 A56 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 A57 2.08861 -0.00000 0.00000 -0.00001 -0.00001 2.08860 A58 2.01800 -0.00000 0.00000 -0.00001 -0.00001 2.01799 A59 2.17656 0.00001 0.00000 0.00002 0.00002 2.17658 A60 2.08298 0.00000 0.00000 0.00001 0.00001 2.08299 A61 2.11432 0.00000 0.00000 0.00001 0.00001 2.11433 A62 2.08587 -0.00000 0.00000 -0.00002 -0.00002 2.08585 A63 2.11938 -0.00000 0.00000 0.00000 0.00000 2.11938 A64 2.08730 0.00000 0.00000 0.00001 0.00001 2.08731 A65 2.07650 -0.00000 0.00000 -0.00001 -0.00001 2.07649 A66 2.06471 0.00001 0.00000 0.00002 0.00002 2.06473 A67 1.94738 0.00000 0.00000 0.00000 0.00000 1.94738 A68 1.94734 0.00000 0.00000 0.00000 0.00000 1.94734 A69 1.84839 -0.00000 0.00000 -0.00000 -0.00000 1.84839 A70 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A71 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A72 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A73 1.98758 -0.00000 0.00000 0.00000 0.00000 1.98758 A74 1.94680 -0.00000 0.00000 -0.00000 -0.00000 1.94680 A75 1.93518 0.00000 0.00000 -0.00000 -0.00000 1.93518 A76 1.86027 -0.00000 0.00000 -0.00001 -0.00001 1.86026 A77 1.90169 0.00000 0.00000 0.00000 0.00000 1.90170 A78 1.91340 0.00000 0.00000 0.00001 0.00001 1.91341 A79 1.90586 0.00000 0.00000 0.00001 0.00001 1.90586 D1 1.21423 0.00000 0.00000 0.00010 0.00010 1.21433 D2 -0.88157 0.00000 0.00000 0.00010 0.00010 -0.88146 D3 -2.99813 0.00000 0.00000 0.00010 0.00010 -2.99802 D4 1.07968 0.00000 0.00000 -0.00010 -0.00010 1.07958 D5 -0.99748 0.00000 0.00000 -0.00009 -0.00009 -0.99757 D6 -3.10786 -0.00000 0.00000 -0.00010 -0.00010 -3.10796 D7 -3.01640 -0.00000 0.00000 -0.00010 -0.00010 -3.01650 D8 1.18963 -0.00000 0.00000 -0.00009 -0.00009 1.18954 D9 -0.92075 -0.00000 0.00000 -0.00010 -0.00010 -0.92085 D10 -0.93848 -0.00000 0.00000 -0.00012 -0.00012 -0.93860 D11 -3.01564 -0.00000 0.00000 -0.00010 -0.00010 -3.01575 D12 1.15717 -0.00000 0.00000 -0.00012 -0.00012 1.15705 D13 -3.13631 0.00000 0.00000 0.00002 0.00002 -3.13629 D14 -1.13562 -0.00000 0.00000 -0.00002 -0.00002 -1.13565 D15 1.06340 -0.00000 0.00000 -0.00002 -0.00002 1.06338 D16 1.00192 0.00000 0.00000 0.00001 0.00001 1.00193 D17 3.00261 -0.00000 0.00000 -0.00003 -0.00003 3.00258 D18 -1.08155 -0.00000 0.00000 -0.00003 -0.00003 -1.08158 D19 -1.07137 0.00000 0.00000 0.00003 0.00003 -1.07134 D20 0.92932 -0.00000 0.00000 -0.00001 -0.00001 0.92930 D21 3.12834 -0.00000 0.00000 -0.00001 -0.00001 3.12833 D22 -1.18901 -0.00000 0.00000 -0.00010 -0.00010 -1.18911 D23 0.99106 -0.00000 0.00000 -0.00010 -0.00010 0.99096 D24 3.02935 -0.00000 0.00000 -0.00009 -0.00009 3.02926 D25 0.88326 -0.00000 0.00000 -0.00011 -0.00011 0.88315 D26 3.06332 -0.00000 0.00000 -0.00011 -0.00011 3.06322 D27 -1.18157 -0.00000 0.00000 -0.00010 -0.00010 -1.18167 D28 2.93670 0.00000 0.00000 -0.00008 -0.00008 2.93662 D29 -1.16642 0.00000 0.00000 -0.00008 -0.00008 -1.16650 D30 0.87187 0.00000 0.00000 -0.00007 -0.00007 0.87180 D31 0.99294 -0.00000 0.00000 0.00010 0.00010 0.99305 D32 -3.13540 -0.00000 0.00000 0.00009 0.00009 -3.13531 D33 -1.09841 -0.00000 0.00000 0.00010 0.00010 -1.09831 D34 0.91647 0.00000 0.00000 0.00024 0.00024 0.91671 D35 -1.23254 0.00000 0.00000 0.00023 0.00023 -1.23231 D36 2.99514 0.00000 0.00000 0.00023 0.00023 2.99537 D37 -1.01870 -0.00000 0.00000 -0.00004 -0.00004 -1.01874 D38 1.08213 -0.00000 0.00000 -0.00004 -0.00004 1.08209 D39 -3.09388 -0.00000 0.00000 -0.00004 -0.00004 -3.09392 D40 1.06801 -0.00000 0.00000 -0.00001 -0.00001 1.06799 D41 3.11909 0.00000 0.00000 -0.00003 -0.00003 3.11906 D42 -0.99135 0.00000 0.00000 -0.00001 -0.00001 -0.99136 D43 -1.07142 0.00000 0.00000 -0.00000 -0.00000 -1.07142 D44 0.97966 0.00000 0.00000 -0.00002 -0.00002 0.97965 D45 -3.13077 0.00000 0.00000 -0.00000 -0.00000 -3.13077 D46 3.03946 0.00000 0.00000 -0.00003 -0.00003 3.03943 D47 -1.19264 0.00000 0.00000 -0.00004 -0.00004 -1.19268 D48 0.98011 0.00000 0.00000 -0.00003 -0.00003 0.98008 D49 1.22092 0.00000 0.00000 0.00002 0.00002 1.22094 D50 -3.00763 0.00000 0.00000 0.00001 0.00001 -3.00762 D51 -0.81729 0.00000 0.00000 0.00003 0.00003 -0.81725 D52 -1.14048 -0.00000 0.00000 0.00003 0.00003 -1.14046 D53 2.95398 -0.00000 0.00000 0.00007 0.00007 2.95405 D54 0.94289 -0.00000 0.00000 0.00005 0.00005 0.94295 D55 2.92187 -0.00000 0.00000 0.00005 0.00005 2.92192 D56 0.73315 0.00000 0.00000 0.00009 0.00009 0.73324 D57 -1.27794 0.00000 0.00000 0.00008 0.00008 -1.27786 D58 0.88092 -0.00000 0.00000 0.00005 0.00005 0.88097 D59 -1.30780 0.00000 0.00000 0.00009 0.00009 -1.30771 D60 2.96430 -0.00000 0.00000 0.00008 0.00008 2.96438 D61 -2.58851 -0.00000 0.00000 -0.00029 -0.00029 -2.58879 D62 -0.46926 -0.00000 0.00000 -0.00027 -0.00027 -0.46953 D63 1.56001 -0.00000 0.00000 -0.00030 -0.00030 1.55970 D64 -2.78917 -0.00000 0.00000 0.00016 0.00016 -2.78902 D65 -0.70904 -0.00000 0.00000 0.00012 0.00012 -0.70892 D66 1.29780 -0.00000 0.00000 0.00015 0.00015 1.29796 D67 0.43856 0.00000 0.00000 -0.00029 -0.00029 0.43827 D68 2.57828 -0.00000 0.00000 -0.00031 -0.00031 2.57797 D69 -1.56002 -0.00000 0.00000 -0.00028 -0.00028 -1.56030 D70 0.04213 -0.00000 0.00000 0.00035 0.00035 0.04249 D71 -2.08426 0.00000 0.00000 0.00038 0.00038 -2.08388 D72 2.09170 0.00000 0.00000 0.00037 0.00037 2.09208 D73 -0.59150 0.00000 0.00000 0.00033 0.00033 -0.59116 D74 2.58814 0.00000 0.00000 0.00035 0.00035 2.58848 D75 1.49519 -0.00000 0.00000 0.00032 0.00032 1.49550 D76 -1.60836 -0.00000 0.00000 0.00033 0.00033 -1.60803 D77 -2.73110 0.00000 0.00000 0.00030 0.00030 -2.73080 D78 0.44853 0.00000 0.00000 0.00032 0.00032 0.44885 D79 -3.09860 -0.00000 0.00000 0.00001 0.00001 -3.09859 D80 0.06670 -0.00000 0.00000 0.00002 0.00002 0.06671 D81 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D82 -3.11256 -0.00000 0.00000 0.00001 0.00001 -3.11256 D83 3.09490 -0.00000 0.00000 -0.00002 -0.00002 3.09488 D84 -0.04332 0.00000 0.00000 -0.00000 -0.00000 -0.04332 D85 -0.00982 0.00000 0.00000 -0.00001 -0.00001 -0.00982 D86 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D87 0.00301 0.00000 0.00000 0.00001 0.00001 0.00301 D88 -3.13315 -0.00000 0.00000 0.00000 0.00000 -3.13315 D89 3.12076 0.00000 0.00000 0.00000 0.00000 3.12077 D90 -0.01540 0.00000 0.00000 -0.00000 -0.00000 -0.01540 D91 -0.00703 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D92 3.14071 -0.00000 0.00000 -0.00002 -0.00002 3.14069 D93 3.12928 0.00000 0.00000 -0.00001 -0.00001 3.12928 D94 -0.00616 -0.00000 0.00000 -0.00002 -0.00002 -0.00617 D95 0.00265 0.00000 0.00000 0.00001 0.00001 0.00266 D96 -3.13283 0.00000 0.00000 0.00001 0.00001 -3.13281 D97 3.13750 0.00000 0.00000 0.00002 0.00002 3.13751 D98 0.00202 0.00000 0.00000 0.00003 0.00003 0.00204 D99 3.13944 -0.00000 0.00000 -0.00018 -0.00018 3.13926 D100 0.00435 -0.00000 0.00000 -0.00019 -0.00019 0.00416 D101 0.00586 -0.00000 0.00000 0.00000 0.00000 0.00587 D102 -3.13908 -0.00000 0.00000 -0.00001 -0.00001 -3.13910 D103 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D104 -0.00350 -0.00000 0.00000 -0.00002 -0.00002 -0.00353 D105 -1.07163 0.00000 0.00000 0.00015 0.00015 -1.07148 D106 1.06457 0.00000 0.00000 0.00015 0.00015 1.06472 D107 3.13820 0.00000 0.00000 0.00015 0.00015 3.13834 D108 -1.08301 -0.00000 0.00000 -0.00019 -0.00019 -1.08319 D109 1.03982 -0.00000 0.00000 -0.00019 -0.00019 1.03963 D110 3.11219 -0.00000 0.00000 -0.00019 -0.00019 3.11201 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-3.864964D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4296 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5601 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5127 -DE/DX = 0.0 ! ! R4 R(1,42) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9722 -DE/DX = 0.0 ! ! R6 R(4,5) 1.5335 -DE/DX = 0.0 ! ! R7 R(4,10) 1.1007 -DE/DX = 0.0 ! ! R8 R(4,11) 1.4381 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4147 -DE/DX = 0.0 ! ! R10 R(5,8) 1.103 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0942 -DE/DX = 0.0 ! ! R12 R(6,7) 0.9743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4326 -DE/DX = 0.0 ! ! R14 R(12,13) 1.5233 -DE/DX = 0.0 ! ! R15 R(12,36) 1.3944 -DE/DX = 0.0 ! ! R16 R(12,41) 1.0976 -DE/DX = 0.0 ! ! R17 R(13,14) 1.52 -DE/DX = 0.0 ! ! R18 R(13,17) 1.4134 -DE/DX = 0.0 ! ! R19 R(13,35) 1.1009 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4218 -DE/DX = 0.0 ! ! R21 R(14,34) 1.1027 -DE/DX = 0.0 ! ! R22 R(15,16) 1.4261 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4572 -DE/DX = 0.0 ! ! R24 R(16,18) 1.5047 -DE/DX = 0.0 ! ! R25 R(16,33) 1.0999 -DE/DX = 0.0 ! ! R26 R(18,19) 1.403 -DE/DX = 0.0 ! ! R27 R(18,23) 1.3942 -DE/DX = 0.0 ! ! R28 R(19,20) 1.3869 -DE/DX = 0.0 ! ! R29 R(19,32) 1.085 -DE/DX = 0.0 ! ! R30 R(20,21) 1.4044 -DE/DX = 0.0 ! ! R31 R(20,31) 1.0856 -DE/DX = 0.0 ! ! R32 R(21,22) 1.3994 -DE/DX = 0.0 ! ! R33 R(21,26) 1.364 -DE/DX = 0.0 ! ! R34 R(22,23) 1.3971 -DE/DX = 0.0 ! ! R35 R(22,25) 1.0839 -DE/DX = 0.0 ! ! R36 R(23,24) 1.0879 -DE/DX = 0.0 ! ! R37 R(26,27) 1.4188 -DE/DX = 0.0 ! ! R38 R(27,28) 1.0981 -DE/DX = 0.0 ! ! R39 R(27,29) 1.098 -DE/DX = 0.0 ! ! R40 R(27,30) 1.0915 -DE/DX = 0.0 ! ! R41 R(36,37) 1.424 -DE/DX = 0.0 ! ! R42 R(37,38) 1.0963 -DE/DX = 0.0 ! ! R43 R(37,39) 1.0995 -DE/DX = 0.0 ! ! R44 R(37,40) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.0315 -DE/DX = 0.0 ! ! A2 A(2,1,14) 114.8909 -DE/DX = 0.0 ! ! A3 A(2,1,42) 104.9369 -DE/DX = 0.0 ! ! A4 A(4,1,14) 105.8618 -DE/DX = 0.0 ! ! A5 A(4,1,42) 109.8702 -DE/DX = 0.0 ! ! A6 A(14,1,42) 110.2708 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0432 -DE/DX = 0.0 ! ! A8 A(1,4,5) 112.3457 -DE/DX = 0.0 ! ! A9 A(1,4,10) 107.6914 -DE/DX = 0.0 ! ! A10 A(1,4,11) 112.588 -DE/DX = 0.0 ! ! A11 A(5,4,10) 108.1696 -DE/DX = 0.0 ! ! A12 A(5,4,11) 106.372 -DE/DX = 0.0 ! ! A13 A(10,4,11) 109.5849 -DE/DX = 0.0 ! ! A14 A(4,5,6) 112.1333 -DE/DX = 0.0 ! ! A15 A(4,5,8) 109.0348 -DE/DX = 0.0 ! ! A16 A(4,5,9) 108.5792 -DE/DX = 0.0 ! ! A17 A(6,5,8) 112.2243 -DE/DX = 0.0 ! ! A18 A(6,5,9) 107.2358 -DE/DX = 0.0 ! ! A19 A(8,5,9) 107.4512 -DE/DX = 0.0 ! ! A20 A(5,6,7) 106.2557 -DE/DX = 0.0 ! ! A21 A(4,11,12) 116.3909 -DE/DX = 0.0 ! ! A22 A(11,12,13) 105.3905 -DE/DX = 0.0 ! ! A23 A(11,12,36) 113.3981 -DE/DX = 0.0 ! ! A24 A(11,12,41) 104.1217 -DE/DX = 0.0 ! ! A25 A(13,12,36) 109.9962 -DE/DX = 0.0 ! ! A26 A(13,12,41) 112.7746 -DE/DX = 0.0 ! ! A27 A(36,12,41) 110.9737 -DE/DX = 0.0 ! ! A28 A(12,13,14) 110.0235 -DE/DX = 0.0 ! ! A29 A(12,13,17) 118.7776 -DE/DX = 0.0 ! ! A30 A(12,13,35) 105.8357 -DE/DX = 0.0 ! ! A31 A(14,13,17) 102.4539 -DE/DX = 0.0 ! ! A32 A(14,13,35) 109.3178 -DE/DX = 0.0 ! ! A33 A(17,13,35) 110.2498 -DE/DX = 0.0 ! ! A34 A(1,14,13) 109.4034 -DE/DX = 0.0 ! ! A35 A(1,14,15) 118.2898 -DE/DX = 0.0 ! ! A36 A(1,14,34) 109.1452 -DE/DX = 0.0 ! ! A37 A(13,14,15) 100.8769 -DE/DX = 0.0 ! ! A38 A(13,14,34) 109.154 -DE/DX = 0.0 ! ! A39 A(15,14,34) 109.4791 -DE/DX = 0.0 ! ! A40 A(14,15,16) 104.468 -DE/DX = 0.0 ! ! A41 A(15,16,17) 106.9906 -DE/DX = 0.0 ! ! A42 A(15,16,18) 110.9221 -DE/DX = 0.0 ! ! A43 A(15,16,33) 110.1568 -DE/DX = 0.0 ! ! A44 A(17,16,18) 112.1416 -DE/DX = 0.0 ! ! A45 A(17,16,33) 105.7686 -DE/DX = 0.0 ! ! A46 A(18,16,33) 110.6796 -DE/DX = 0.0 ! ! A47 A(13,17,16) 106.1934 -DE/DX = 0.0 ! ! A48 A(16,18,19) 121.6984 -DE/DX = 0.0 ! ! A49 A(16,18,23) 119.6425 -DE/DX = 0.0 ! ! A50 A(19,18,23) 118.6241 -DE/DX = 0.0 ! ! A51 A(18,19,20) 120.7069 -DE/DX = 0.0 ! ! A52 A(18,19,32) 119.3603 -DE/DX = 0.0 ! ! A53 A(20,19,32) 119.9189 -DE/DX = 0.0 ! ! A54 A(19,20,21) 120.2202 -DE/DX = 0.0 ! ! A55 A(19,20,31) 121.3508 -DE/DX = 0.0 ! ! A56 A(21,20,31) 118.4282 -DE/DX = 0.0 ! ! A57 A(20,21,22) 119.6683 -DE/DX = 0.0 ! ! A58 A(20,21,26) 115.6229 -DE/DX = 0.0 ! ! A59 A(22,21,26) 124.7078 -DE/DX = 0.0 ! ! A60 A(21,22,23) 119.346 -DE/DX = 0.0 ! ! A61 A(21,22,25) 121.1415 -DE/DX = 0.0 ! ! A62 A(23,22,25) 119.5116 -DE/DX = 0.0 ! ! A63 A(18,23,22) 121.4317 -DE/DX = 0.0 ! ! A64 A(18,23,24) 119.5935 -DE/DX = 0.0 ! ! A65 A(22,23,24) 118.9746 -DE/DX = 0.0 ! ! A66 A(21,26,27) 118.2991 -DE/DX = 0.0 ! ! A67 A(26,27,28) 111.5766 -DE/DX = 0.0 ! ! A68 A(26,27,29) 111.5744 -DE/DX = 0.0 ! ! A69 A(26,27,30) 105.9047 -DE/DX = 0.0 ! ! A70 A(28,27,29) 109.1529 -DE/DX = 0.0 ! ! A71 A(28,27,30) 109.2683 -DE/DX = 0.0 ! ! A72 A(29,27,30) 109.2823 -DE/DX = 0.0 ! ! A73 A(12,36,37) 113.8799 -DE/DX = 0.0 ! ! A74 A(36,37,38) 111.5435 -DE/DX = 0.0 ! ! A75 A(36,37,39) 110.8776 -DE/DX = 0.0 ! ! A76 A(36,37,40) 106.5857 -DE/DX = 0.0 ! ! A77 A(38,37,39) 108.9589 -DE/DX = 0.0 ! ! A78 A(38,37,40) 109.6299 -DE/DX = 0.0 ! ! A79 A(39,37,40) 109.1975 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 69.5703 -DE/DX = 0.0 ! ! D2 D(14,1,2,3) -50.51 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) -171.78 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 61.8612 -DE/DX = 0.0 ! ! D5 D(2,1,4,10) -57.1515 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -178.067 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -172.8268 -DE/DX = 0.0 ! ! D8 D(14,1,4,10) 68.1606 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -52.755 -DE/DX = 0.0 ! ! D10 D(42,1,4,5) -53.771 -DE/DX = 0.0 ! ! D11 D(42,1,4,10) -172.7836 -DE/DX = 0.0 ! ! D12 D(42,1,4,11) 66.3008 -DE/DX = 0.0 ! ! D13 D(2,1,14,13) -179.6972 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) -65.0664 -DE/DX = 0.0 ! ! D15 D(2,1,14,34) 60.9286 -DE/DX = 0.0 ! ! D16 D(4,1,14,13) 57.4059 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 172.0367 -DE/DX = 0.0 ! ! D18 D(4,1,14,34) -61.9683 -DE/DX = 0.0 ! ! D19 D(42,1,14,13) -61.3849 -DE/DX = 0.0 ! ! D20 D(42,1,14,15) 53.2459 -DE/DX = 0.0 ! ! D21 D(42,1,14,34) 179.2409 -DE/DX = 0.0 ! ! D22 D(1,4,5,6) -68.1252 -DE/DX = 0.0 ! ! D23 D(1,4,5,8) 56.7833 -DE/DX = 0.0 ! ! D24 D(1,4,5,9) 173.5688 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 50.6069 -DE/DX = 0.0 ! ! D26 D(10,4,5,8) 175.5154 -DE/DX = 0.0 ! ! D27 D(10,4,5,9) -67.6992 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 168.2604 -DE/DX = 0.0 ! ! D29 D(11,4,5,8) -66.8311 -DE/DX = 0.0 ! ! D30 D(11,4,5,9) 49.9543 -DE/DX = 0.0 ! ! D31 D(1,4,11,12) 56.8914 -DE/DX = 0.0 ! ! D32 D(5,4,11,12) -179.6454 -DE/DX = 0.0 ! ! D33 D(10,4,11,12) -62.9343 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 52.51 -DE/DX = 0.0 ! ! D35 D(8,5,6,7) -70.6193 -DE/DX = 0.0 ! ! D36 D(9,5,6,7) 171.6089 -DE/DX = 0.0 ! ! D37 D(4,11,12,13) -58.3673 -DE/DX = 0.0 ! ! D38 D(4,11,12,36) 62.0014 -DE/DX = 0.0 ! ! D39 D(4,11,12,41) -177.2665 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 61.1922 -DE/DX = 0.0 ! ! D41 D(11,12,13,17) 178.7107 -DE/DX = 0.0 ! ! D42 D(11,12,13,35) -56.7999 -DE/DX = 0.0 ! ! D43 D(36,12,13,14) -61.3879 -DE/DX = 0.0 ! ! D44 D(36,12,13,17) 56.1306 -DE/DX = 0.0 ! ! D45 D(36,12,13,35) -179.38 -DE/DX = 0.0 ! ! D46 D(41,12,13,14) 174.1482 -DE/DX = 0.0 ! ! D47 D(41,12,13,17) -68.3333 -DE/DX = 0.0 ! ! D48 D(41,12,13,35) 56.1561 -DE/DX = 0.0 ! ! D49 D(11,12,36,37) 69.9535 -DE/DX = 0.0 ! ! D50 D(13,12,36,37) -172.3245 -DE/DX = 0.0 ! ! D51 D(41,12,36,37) -46.8272 -DE/DX = 0.0 ! ! D52 D(12,13,14,1) -65.3449 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) 169.2508 -DE/DX = 0.0 ! ! D54 D(12,13,14,34) 54.0239 -DE/DX = 0.0 ! ! D55 D(17,13,14,1) 167.4106 -DE/DX = 0.0 ! ! D56 D(17,13,14,15) 42.0063 -DE/DX = 0.0 ! ! D57 D(17,13,14,34) -73.2206 -DE/DX = 0.0 ! ! D58 D(35,13,14,1) 50.4731 -DE/DX = 0.0 ! ! D59 D(35,13,14,15) -74.9312 -DE/DX = 0.0 ! ! D60 D(35,13,14,34) 169.8419 -DE/DX = 0.0 ! ! D61 D(12,13,17,16) -148.3104 -DE/DX = 0.0 ! ! D62 D(14,13,17,16) -26.8864 -DE/DX = 0.0 ! ! D63 D(35,13,17,16) 89.3817 -DE/DX = 0.0 ! ! D64 D(1,14,15,16) -159.8079 -DE/DX = 0.0 ! ! D65 D(13,14,15,16) -40.6251 -DE/DX = 0.0 ! ! D66 D(34,14,15,16) 74.3586 -DE/DX = 0.0 ! ! D67 D(14,15,16,17) 25.1277 -DE/DX = 0.0 ! ! D68 D(14,15,16,18) 147.7248 -DE/DX = 0.0 ! ! D69 D(14,15,16,33) -89.3824 -DE/DX = 0.0 ! ! D70 D(15,16,17,13) 2.4141 -DE/DX = 0.0 ! ! D71 D(18,16,17,13) -119.4194 -DE/DX = 0.0 ! ! D72 D(33,16,17,13) 119.8457 -DE/DX = 0.0 ! ! D73 D(15,16,18,19) -33.8904 -DE/DX = 0.0 ! ! D74 D(15,16,18,23) 148.2893 -DE/DX = 0.0 ! ! D75 D(17,16,18,19) 85.6679 -DE/DX = 0.0 ! ! D76 D(17,16,18,23) -92.1524 -DE/DX = 0.0 ! ! D77 D(33,16,18,19) -156.4805 -DE/DX = 0.0 ! ! D78 D(33,16,18,23) 25.6992 -DE/DX = 0.0 ! ! D79 D(16,18,19,20) -177.5366 -DE/DX = 0.0 ! ! D80 D(16,18,19,32) 3.8215 -DE/DX = 0.0 ! ! D81 D(23,18,19,20) 0.3052 -DE/DX = 0.0 ! ! D82 D(23,18,19,32) -178.3367 -DE/DX = 0.0 ! ! D83 D(16,18,23,22) 177.3249 -DE/DX = 0.0 ! ! D84 D(16,18,23,24) -2.4818 -DE/DX = 0.0 ! ! D85 D(19,18,23,22) -0.5624 -DE/DX = 0.0 ! ! D86 D(19,18,23,24) 179.6309 -DE/DX = 0.0 ! ! D87 D(18,19,20,21) 0.1722 -DE/DX = 0.0 ! ! D88 D(18,19,20,31) -179.5165 -DE/DX = 0.0 ! ! D89 D(32,19,20,21) 178.8065 -DE/DX = 0.0 ! ! D90 D(32,19,20,31) -0.8822 -DE/DX = 0.0 ! ! D91 D(19,20,21,22) -0.403 -DE/DX = 0.0 ! ! D92 D(19,20,21,26) 179.9495 -DE/DX = 0.0 ! ! D93 D(31,20,21,22) 179.2947 -DE/DX = 0.0 ! ! D94 D(31,20,21,26) -0.3528 -DE/DX = 0.0 ! ! D95 D(20,21,22,23) 0.1519 -DE/DX = 0.0 ! ! D96 D(20,21,22,25) -179.4977 -DE/DX = 0.0 ! ! D97 D(26,21,22,23) 179.7653 -DE/DX = 0.0 ! ! D98 D(26,21,22,25) 0.1156 -DE/DX = 0.0 ! ! D99 D(20,21,26,27) 179.8764 -DE/DX = 0.0 ! ! D100 D(22,21,26,27) 0.249 -DE/DX = 0.0 ! ! D101 D(21,22,23,18) 0.3359 -DE/DX = 0.0 ! ! D102 D(21,22,23,24) -179.8563 -DE/DX = 0.0 ! ! D103 D(25,22,23,18) 179.9913 -DE/DX = 0.0 ! ! D104 D(25,22,23,24) -0.2008 -DE/DX = 0.0 ! ! D105 D(21,26,27,28) -61.4001 -DE/DX = 0.0 ! ! D106 D(21,26,27,29) 60.9954 -DE/DX = 0.0 ! ! D107 D(21,26,27,30) 179.8055 -DE/DX = 0.0 ! ! D108 D(12,36,37,38) -62.0517 -DE/DX = 0.0 ! ! D109 D(12,36,37,39) 59.5771 -DE/DX = 0.0 ! ! D110 D(12,36,37,40) 178.3155 -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 0.143153D+01 0.363859D+01 0.121370D+02 x 0.974871D-01 0.247788D+00 0.826530D+00 y 0.117439D+01 0.298500D+01 0.995688D+01 z -0.812769D+00 -0.206585D+01 -0.689095D+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 0.179378D+03 0.265810D+02 0.295754D+02 aniso 0.111323D+03 0.164964D+02 0.183547D+02 xx 0.212265D+03 0.314544D+02 0.349977D+02 yx -0.300205D+02 -0.444858D+01 -0.494972D+01 yy 0.180016D+03 0.266757D+02 0.296807D+02 zx 0.317797D+02 0.470926D+01 0.523976D+01 zy -0.334181D+02 -0.495205D+01 -0.550990D+01 zz 0.145852D+03 0.216130D+02 0.240477D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03928912 -0.13267426 -0.01885303 8 -0.06453180 -2.44148589 -1.42136772 1 1.15536256 -3.58398431 -0.65863196 6 2.48209051 1.33507989 -0.44249882 6 2.86193996 2.09593765 -3.21289397 8 3.27934691 -0.02146476 -4.79084076 1 1.89490999 -1.18998326 -4.46228903 1 1.23008113 3.23349729 -3.83531355 1 4.54027151 3.29666936 -3.34214022 1 4.04551259 0.07697718 0.10483815 8 2.60987613 3.63047007 1.00672098 6 2.31649250 3.37971367 3.68626575 6 -0.25664191 2.14477157 4.06081874 6 -0.29767931 -0.44123026 2.81128816 8 -2.59861015 -1.43547039 3.77902469 6 -2.63275935 -0.66315728 6.36064094 8 -1.07068158 1.59710365 6.54510198 6 -5.29470598 -0.20147605 7.24724915 6 -7.15454499 0.76879194 5.62587902 6 -9.57089243 1.26945402 6.50877484 6 -10.18521926 0.81513385 9.05029546 6 -8.35084403 -0.16112994 10.68605346 6 -5.92910721 -0.66367476 9.76225026 1 -4.51330034 -1.42659988 11.04268118 1 -8.78016325 -0.54316443 12.65197923 8 -12.60900294 1.37175971 9.72785195 6 -13.34705648 0.94878952 12.27050774 1 -13.18136504 -1.05327903 12.79022098 1 -12.22449824 2.09001593 13.59075672 1 -15.32529135 1.52089994 12.38749121 1 -11.02908313 2.00648810 5.26827984 1 -6.70019291 1.08864345 3.65227715 1 -1.70102824 -2.09214914 7.54812588 1 1.30171192 -1.57062832 3.52446312 1 -1.62716331 3.38938120 3.11196724 8 4.19305723 1.91139986 4.81156420 6 6.61781286 3.07803817 4.84120815 1 7.31628596 3.42980973 2.92278378 1 6.56137977 4.87683468 5.87945327 1 7.88737299 1.77333359 5.81281062 1 2.38034424 5.33091723 4.38715891 1 -1.62622275 0.96419052 -0.76840138 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.143153D+01 0.363859D+01 0.121370D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.143153D+01 0.363859D+01 0.121370D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.179378D+03 0.265810D+02 0.295754D+02 aniso 0.111323D+03 0.164964D+02 0.183547D+02 xx 0.218527D+03 0.323823D+02 0.360302D+02 yx -0.541980D+01 -0.803132D+00 -0.893605D+00 yy 0.125134D+03 0.185430D+02 0.206319D+02 zx -0.413573D+02 -0.612852D+01 -0.681890D+01 zy -0.630199D+01 -0.933859D+00 -0.103906D+01 zz 0.194472D+03 0.288177D+02 0.320641D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\23-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\3,4-Sugar C15H20O7\\0,1\C,-0.023910675,0.0326255623,0.06184526 55\O,-0.1313090162,0.1215276869,1.4846217689\H,0.5182639837,0.77469216 4,1.7954052218\C,1.318809995,-0.6421136326,-0.3571933808\C,1.433734360 1,-2.0817536604,0.1585456413\O,1.5571706358,-2.1351654365,1.5668868816 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A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 3 hours 44 minutes 29.5 seconds. Elapsed time: 0 days 0 hours 18 minutes 44.0 seconds. File lengths (MBytes): RWF= 643 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 09:07:05 2020.