Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556754/Gau-30671.inp" -scrdir="/scratch/webmo-13362/556754/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30672. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-Jan-2021 ****************************************** %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; ------------------- Galacto-Eq C14H18O7 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 O 9 B9 8 A8 6 D7 0 C 5 B10 6 A9 1 D8 0 H 11 B11 5 A10 6 D9 0 H 11 B12 5 A11 6 D10 0 C 9 B13 10 A12 11 D11 0 C 14 B14 9 A13 10 D12 0 C 15 B15 14 A14 9 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 18 B20 19 A19 14 D18 0 O 17 B21 18 A20 19 D19 0 C 22 B22 17 A21 18 D20 0 H 23 B23 22 A22 17 D21 0 H 23 B24 22 A23 17 D22 0 H 23 B25 22 A24 17 D23 0 H 16 B26 17 A25 18 D24 0 H 15 B27 14 A26 19 D25 0 H 9 B28 10 A27 11 D26 0 H 5 B29 6 A28 1 D27 0 O 3 B30 2 A29 1 D28 0 H 31 B31 3 A30 2 D29 0 H 3 B32 2 A31 1 D30 0 H 2 B33 1 A32 6 D31 0 O 2 B34 1 A33 6 D32 0 H 35 B35 2 A34 1 D33 0 H 1 B36 2 A35 3 D34 0 O 1 B37 2 A36 3 D35 0 H 38 B38 1 A37 2 D36 0 Variables: B1 1.54187 B2 1.53689 B3 1.40887 B4 1.43072 B5 1.53406 B6 1.1029 B7 1.43374 B8 1.42356 B9 1.40971 B10 1.52677 B11 1.10294 B12 1.09246 B13 1.50585 B14 1.39612 B15 1.39653 B16 1.39503 B17 1.39806 B18 1.39985 B19 1.08532 B20 1.08675 B21 1.5 B22 1.5 B23 1.09 B24 1.09 B25 1.09 B26 1.08663 B27 1.08767 B28 1.10625 B29 1.09963 B30 1.42196 B31 0.97012 B32 1.0959 B33 1.09425 B34 1.41372 B35 0.97232 B36 1.09603 B37 1.41309 B38 0.97286 A1 110.30238 A2 113.1058 A3 114.88578 A4 109.91348 A5 109.36959 A6 105.97605 A7 112.72238 A8 110.89177 A9 109.11846 A10 108.95478 A11 110.49371 A12 109.04504 A13 120.58524 A14 120.28253 A15 119.90723 A16 119.92638 A17 119.70166 A18 119.13245 A19 119.8303 A20 120.03173 A21 120. A22 109.47122 A23 109.47122 A24 109.47122 A25 120.20678 A26 119.7492 A27 109.28109 A28 109.16933 A29 105.93629 A30 107.96396 A31 110.20686 A32 108.57161 A33 113.15988 A34 106.06102 A35 108.53678 A36 112.87655 A37 105.90794 D1 54.60328 D2 -57.04733 D3 -50.23252 D4 171.1272 D5 -71.45498 D6 179.16084 D7 -60.80501 D8 -168.47247 D9 -71.93044 D10 168.50711 D11 178.88504 D12 130.53156 D13 178.77716 D14 0.01082 D15 0.02016 D16 0.00757 D17 -179.5623 D18 -179.8735 D19 -179.9769 D20 180. D21 180. D22 -60. D23 60. D24 -179.88051 D25 179.98326 D26 -59.31577 D27 71.81639 D28 -68.75645 D29 -169.42159 D30 171.63311 D31 67.74121 D32 -174.19769 D33 72.25239 D34 68.27183 D35 -174.18938 D36 74.52193 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 estimate D2E/DX2 ! ! R2 R(1,6) 1.5341 estimate D2E/DX2 ! ! R3 R(1,37) 1.096 estimate D2E/DX2 ! ! R4 R(1,38) 1.4131 estimate D2E/DX2 ! ! R5 R(2,3) 1.5369 estimate D2E/DX2 ! ! R6 R(2,34) 1.0942 estimate D2E/DX2 ! ! R7 R(2,35) 1.4137 estimate D2E/DX2 ! ! R8 R(3,4) 1.4089 estimate D2E/DX2 ! ! R9 R(3,31) 1.422 estimate D2E/DX2 ! ! R10 R(3,33) 1.0959 estimate D2E/DX2 ! ! R11 R(4,5) 1.4307 estimate D2E/DX2 ! ! R12 R(5,6) 1.5338 estimate D2E/DX2 ! ! R13 R(5,11) 1.5268 estimate D2E/DX2 ! ! R14 R(5,30) 1.0996 estimate D2E/DX2 ! ! R15 R(6,7) 1.1029 estimate D2E/DX2 ! ! R16 R(6,8) 1.4337 estimate D2E/DX2 ! ! R17 R(8,9) 1.4236 estimate D2E/DX2 ! ! R18 R(9,10) 1.4097 estimate D2E/DX2 ! ! R19 R(9,14) 1.5058 estimate D2E/DX2 ! ! R20 R(9,29) 1.1063 estimate D2E/DX2 ! ! R21 R(10,11) 1.4228 estimate D2E/DX2 ! ! R22 R(11,12) 1.1029 estimate D2E/DX2 ! ! R23 R(11,13) 1.0925 estimate D2E/DX2 ! ! R24 R(14,15) 1.3961 estimate D2E/DX2 ! ! R25 R(14,19) 1.3998 estimate D2E/DX2 ! ! R26 R(15,16) 1.3965 estimate D2E/DX2 ! ! R27 R(15,28) 1.0877 estimate D2E/DX2 ! ! R28 R(16,17) 1.395 estimate D2E/DX2 ! ! R29 R(16,27) 1.0866 estimate D2E/DX2 ! ! R30 R(17,18) 1.3981 estimate D2E/DX2 ! ! R31 R(17,22) 1.5 estimate D2E/DX2 ! ! R32 R(18,19) 1.3933 estimate D2E/DX2 ! ! R33 R(18,21) 1.0868 estimate D2E/DX2 ! ! R34 R(19,20) 1.0853 estimate D2E/DX2 ! ! R35 R(22,23) 1.5 estimate D2E/DX2 ! ! R36 R(23,24) 1.09 estimate D2E/DX2 ! ! R37 R(23,25) 1.09 estimate D2E/DX2 ! ! R38 R(23,26) 1.09 estimate D2E/DX2 ! ! R39 R(31,32) 0.9701 estimate D2E/DX2 ! ! R40 R(35,36) 0.9723 estimate D2E/DX2 ! ! R41 R(38,39) 0.9729 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.9135 estimate D2E/DX2 ! ! A2 A(2,1,37) 108.5368 estimate D2E/DX2 ! ! A3 A(2,1,38) 112.8766 estimate D2E/DX2 ! ! A4 A(6,1,37) 108.4895 estimate D2E/DX2 ! ! A5 A(6,1,38) 110.5764 estimate D2E/DX2 ! ! A6 A(37,1,38) 106.2778 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3024 estimate D2E/DX2 ! ! A8 A(1,2,34) 108.5716 estimate D2E/DX2 ! ! A9 A(1,2,35) 113.1599 estimate D2E/DX2 ! ! A10 A(3,2,34) 107.849 estimate D2E/DX2 ! ! A11 A(3,2,35) 110.1994 estimate D2E/DX2 ! ! A12 A(34,2,35) 106.5421 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.1058 estimate D2E/DX2 ! ! A14 A(2,3,31) 105.9363 estimate D2E/DX2 ! ! A15 A(2,3,33) 110.2069 estimate D2E/DX2 ! ! A16 A(4,3,31) 112.2467 estimate D2E/DX2 ! ! A17 A(4,3,33) 104.8756 estimate D2E/DX2 ! ! A18 A(31,3,33) 110.5503 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.8858 estimate D2E/DX2 ! ! A20 A(4,5,6) 111.8966 estimate D2E/DX2 ! ! A21 A(4,5,11) 107.1343 estimate D2E/DX2 ! ! A22 A(4,5,30) 109.9216 estimate D2E/DX2 ! ! A23 A(6,5,11) 109.1185 estimate D2E/DX2 ! ! A24 A(6,5,30) 109.1693 estimate D2E/DX2 ! ! A25 A(11,5,30) 109.5591 estimate D2E/DX2 ! ! A26 A(1,6,5) 113.2212 estimate D2E/DX2 ! ! A27 A(1,6,7) 109.3696 estimate D2E/DX2 ! ! A28 A(1,6,8) 105.976 estimate D2E/DX2 ! ! A29 A(5,6,7) 109.0524 estimate D2E/DX2 ! ! A30 A(5,6,8) 110.0767 estimate D2E/DX2 ! ! A31 A(7,6,8) 109.0474 estimate D2E/DX2 ! ! A32 A(6,8,9) 112.7224 estimate D2E/DX2 ! ! A33 A(8,9,10) 110.8918 estimate D2E/DX2 ! ! A34 A(8,9,14) 108.2863 estimate D2E/DX2 ! ! A35 A(8,9,29) 108.0893 estimate D2E/DX2 ! ! A36 A(10,9,14) 109.045 estimate D2E/DX2 ! ! A37 A(10,9,29) 109.2811 estimate D2E/DX2 ! ! A38 A(14,9,29) 111.2484 estimate D2E/DX2 ! ! A39 A(9,10,11) 112.3628 estimate D2E/DX2 ! ! A40 A(5,11,10) 111.8009 estimate D2E/DX2 ! ! A41 A(5,11,12) 108.9548 estimate D2E/DX2 ! ! A42 A(5,11,13) 110.4937 estimate D2E/DX2 ! ! A43 A(10,11,12) 110.2659 estimate D2E/DX2 ! ! A44 A(10,11,13) 106.4046 estimate D2E/DX2 ! ! A45 A(12,11,13) 108.8666 estimate D2E/DX2 ! ! A46 A(9,14,15) 120.5852 estimate D2E/DX2 ! ! A47 A(9,14,19) 119.7017 estimate D2E/DX2 ! ! A48 A(15,14,19) 119.7017 estimate D2E/DX2 ! ! A49 A(14,15,16) 120.2825 estimate D2E/DX2 ! ! A50 A(14,15,28) 119.7492 estimate D2E/DX2 ! ! A51 A(16,15,28) 119.9683 estimate D2E/DX2 ! ! A52 A(15,16,17) 119.9072 estimate D2E/DX2 ! ! A53 A(15,16,27) 119.8859 estimate D2E/DX2 ! ! A54 A(17,16,27) 120.2068 estimate D2E/DX2 ! ! A55 A(16,17,18) 119.9264 estimate D2E/DX2 ! ! A56 A(16,17,22) 120.0418 estimate D2E/DX2 ! ! A57 A(18,17,22) 120.0317 estimate D2E/DX2 ! ! A58 A(17,18,19) 120.156 estimate D2E/DX2 ! ! A59 A(17,18,21) 120.0137 estimate D2E/DX2 ! ! A60 A(19,18,21) 119.8303 estimate D2E/DX2 ! ! A61 A(14,19,18) 120.0261 estimate D2E/DX2 ! ! A62 A(14,19,20) 119.1324 estimate D2E/DX2 ! ! A63 A(18,19,20) 120.8395 estimate D2E/DX2 ! ! A64 A(17,22,23) 120.0 estimate D2E/DX2 ! ! A65 A(22,23,24) 109.4712 estimate D2E/DX2 ! ! A66 A(22,23,25) 109.4712 estimate D2E/DX2 ! ! A67 A(22,23,26) 109.4712 estimate D2E/DX2 ! ! A68 A(24,23,25) 109.4712 estimate D2E/DX2 ! ! A69 A(24,23,26) 109.4712 estimate D2E/DX2 ! ! A70 A(25,23,26) 109.4712 estimate D2E/DX2 ! ! A71 A(3,31,32) 107.964 estimate D2E/DX2 ! ! A72 A(2,35,36) 106.061 estimate D2E/DX2 ! ! A73 A(1,38,39) 105.9079 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.2325 estimate D2E/DX2 ! ! D2 D(6,1,2,34) 67.7412 estimate D2E/DX2 ! ! D3 D(6,1,2,35) -174.1977 estimate D2E/DX2 ! ! D4 D(37,1,2,3) 68.2718 estimate D2E/DX2 ! ! D5 D(37,1,2,34) -173.7544 estimate D2E/DX2 ! ! D6 D(37,1,2,35) -55.6933 estimate D2E/DX2 ! ! D7 D(38,1,2,3) -174.1894 estimate D2E/DX2 ! ! D8 D(38,1,2,34) -56.2157 estimate D2E/DX2 ! ! D9 D(38,1,2,35) 61.8454 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 49.3005 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 171.1272 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -71.455 estimate D2E/DX2 ! ! D13 D(37,1,6,5) -69.2329 estimate D2E/DX2 ! ! D14 D(37,1,6,7) 52.5937 estimate D2E/DX2 ! ! D15 D(37,1,6,8) 170.0116 estimate D2E/DX2 ! ! D16 D(38,1,6,5) 174.5851 estimate D2E/DX2 ! ! D17 D(38,1,6,7) -63.5882 estimate D2E/DX2 ! ! D18 D(38,1,6,8) 53.8296 estimate D2E/DX2 ! ! D19 D(2,1,38,39) 74.5219 estimate D2E/DX2 ! ! D20 D(6,1,38,39) -49.0694 estimate D2E/DX2 ! ! D21 D(37,1,38,39) -166.6183 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 54.6033 estimate D2E/DX2 ! ! D23 D(1,2,3,31) -68.7564 estimate D2E/DX2 ! ! D24 D(1,2,3,33) 171.6331 estimate D2E/DX2 ! ! D25 D(34,2,3,4) -63.8139 estimate D2E/DX2 ! ! D26 D(34,2,3,31) 172.8264 estimate D2E/DX2 ! ! D27 D(34,2,3,33) 53.2159 estimate D2E/DX2 ! ! D28 D(35,2,3,4) -179.7387 estimate D2E/DX2 ! ! D29 D(35,2,3,31) 56.9016 estimate D2E/DX2 ! ! D30 D(35,2,3,33) -62.7089 estimate D2E/DX2 ! ! D31 D(1,2,35,36) 72.2524 estimate D2E/DX2 ! ! D32 D(3,2,35,36) -51.7691 estimate D2E/DX2 ! ! D33 D(34,2,35,36) -168.5111 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -57.0473 estimate D2E/DX2 ! ! D35 D(31,3,4,5) 62.7572 estimate D2E/DX2 ! ! D36 D(33,3,4,5) -177.1723 estimate D2E/DX2 ! ! D37 D(2,3,31,32) -169.4216 estimate D2E/DX2 ! ! D38 D(4,3,31,32) 66.679 estimate D2E/DX2 ! ! D39 D(33,3,31,32) -50.0367 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 53.7711 estimate D2E/DX2 ! ! D41 D(3,4,5,11) 173.3285 estimate D2E/DX2 ! ! D42 D(3,4,5,30) -67.701 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -50.0884 estimate D2E/DX2 ! ! D44 D(4,5,6,7) -172.0925 estimate D2E/DX2 ! ! D45 D(4,5,6,8) 68.3154 estimate D2E/DX2 ! ! D46 D(11,5,6,1) -168.4725 estimate D2E/DX2 ! ! D47 D(11,5,6,7) 69.5234 estimate D2E/DX2 ! ! D48 D(11,5,6,8) -50.0687 estimate D2E/DX2 ! ! D49 D(30,5,6,1) 71.8164 estimate D2E/DX2 ! ! D50 D(30,5,6,7) -50.1878 estimate D2E/DX2 ! ! D51 D(30,5,6,8) -169.7798 estimate D2E/DX2 ! ! D52 D(4,5,11,10) -71.1276 estimate D2E/DX2 ! ! D53 D(4,5,11,12) 166.7437 estimate D2E/DX2 ! ! D54 D(4,5,11,13) 47.1813 estimate D2E/DX2 ! ! D55 D(6,5,11,10) 50.1982 estimate D2E/DX2 ! ! D56 D(6,5,11,12) -71.9304 estimate D2E/DX2 ! ! D57 D(6,5,11,13) 168.5071 estimate D2E/DX2 ! ! D58 D(30,5,11,10) 169.6681 estimate D2E/DX2 ! ! D59 D(30,5,11,12) 47.5395 estimate D2E/DX2 ! ! D60 D(30,5,11,13) -72.023 estimate D2E/DX2 ! ! D61 D(1,6,8,9) 179.1608 estimate D2E/DX2 ! ! D62 D(5,6,8,9) 56.3892 estimate D2E/DX2 ! ! D63 D(7,6,8,9) -63.2059 estimate D2E/DX2 ! ! D64 D(6,8,9,10) -60.805 estimate D2E/DX2 ! ! D65 D(6,8,9,14) 179.5922 estimate D2E/DX2 ! ! D66 D(6,8,9,29) 58.9634 estimate D2E/DX2 ! ! D67 D(8,9,10,11) 59.7377 estimate D2E/DX2 ! ! D68 D(14,9,10,11) 178.885 estimate D2E/DX2 ! ! D69 D(29,9,10,11) -59.3158 estimate D2E/DX2 ! ! D70 D(8,9,14,15) -108.7118 estimate D2E/DX2 ! ! D71 D(8,9,14,19) 70.0578 estimate D2E/DX2 ! ! D72 D(10,9,14,15) 130.5316 estimate D2E/DX2 ! ! D73 D(10,9,14,19) -50.6989 estimate D2E/DX2 ! ! D74 D(29,9,14,15) 9.9318 estimate D2E/DX2 ! ! D75 D(29,9,14,19) -171.2986 estimate D2E/DX2 ! ! D76 D(9,10,11,5) -55.6721 estimate D2E/DX2 ! ! D77 D(9,10,11,12) 65.7017 estimate D2E/DX2 ! ! D78 D(9,10,11,13) -176.3914 estimate D2E/DX2 ! ! D79 D(9,14,15,16) 178.7772 estimate D2E/DX2 ! ! D80 D(9,14,15,28) -1.2472 estimate D2E/DX2 ! ! D81 D(19,14,15,16) 0.0076 estimate D2E/DX2 ! ! D82 D(19,14,15,28) 179.9833 estimate D2E/DX2 ! ! D83 D(9,14,19,18) -178.8377 estimate D2E/DX2 ! ! D84 D(9,14,19,20) 1.6571 estimate D2E/DX2 ! ! D85 D(15,14,19,18) -0.0571 estimate D2E/DX2 ! ! D86 D(15,14,19,20) -179.5623 estimate D2E/DX2 ! ! D87 D(14,15,16,17) 0.0108 estimate D2E/DX2 ! ! D88 D(14,15,16,27) 179.9118 estimate D2E/DX2 ! ! D89 D(28,15,16,17) -179.9648 estimate D2E/DX2 ! ! D90 D(28,15,16,27) -0.0638 estimate D2E/DX2 ! ! D91 D(15,16,17,18) 0.0202 estimate D2E/DX2 ! ! D92 D(15,16,17,22) 179.9272 estimate D2E/DX2 ! ! D93 D(27,16,17,18) -179.8805 estimate D2E/DX2 ! ! D94 D(27,16,17,22) 0.0265 estimate D2E/DX2 ! ! D95 D(16,17,18,19) -0.0698 estimate D2E/DX2 ! ! D96 D(16,17,18,21) 179.8919 estimate D2E/DX2 ! ! D97 D(22,17,18,19) -179.9769 estimate D2E/DX2 ! ! D98 D(22,17,18,21) -0.0151 estimate D2E/DX2 ! ! D99 D(16,17,22,23) 0.093 estimate D2E/DX2 ! ! D100 D(18,17,22,23) 180.0 estimate D2E/DX2 ! ! D101 D(17,18,19,14) 0.0884 estimate D2E/DX2 ! ! D102 D(17,18,19,20) 179.5849 estimate D2E/DX2 ! ! D103 D(21,18,19,14) -179.8735 estimate D2E/DX2 ! ! D104 D(21,18,19,20) -0.3769 estimate D2E/DX2 ! ! D105 D(17,22,23,24) -180.0 estimate D2E/DX2 ! ! D106 D(17,22,23,25) -60.0 estimate D2E/DX2 ! ! D107 D(17,22,23,26) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 231 maximum allowed number of steps= 234. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.541870 3 6 0 1.441412 0.000000 2.075132 4 8 0 2.220389 1.056331 1.562997 5 6 0 2.307987 1.102747 0.135713 6 6 0 0.922622 1.108644 -0.522501 7 1 0 1.041993 1.001198 -1.613643 8 8 0 0.251005 2.344521 -0.244730 9 6 0 0.999531 3.482321 -0.659032 10 8 0 2.237288 3.541731 0.013071 11 6 0 3.040055 2.392156 -0.228313 12 1 0 3.335745 2.348752 -1.289988 13 1 0 3.937396 2.508396 0.383850 14 6 0 0.202558 4.717179 -0.331110 15 6 0 -0.387251 5.472408 -1.346443 16 6 0 -1.146294 6.602113 -1.033538 17 6 0 -1.316369 6.978618 0.298911 18 6 0 -0.726286 6.224470 1.317560 19 6 0 0.030098 5.096828 1.005192 20 1 0 0.498645 4.507192 1.786671 21 1 0 -0.856397 6.517493 2.355944 22 8 0 -2.129688 8.192415 0.638337 23 6 0 -2.762477 9.001033 -0.455151 24 1 0 -3.308867 9.837280 -0.018974 25 1 0 -1.987621 9.381011 -1.120970 26 1 0 -3.450771 8.372405 -1.020109 27 1 0 -1.601274 7.186063 -1.829001 28 1 0 -0.253527 5.178283 -2.385016 29 1 0 1.178550 3.397990 -1.747440 30 1 0 2.879211 0.238461 -0.232918 31 8 0 1.979482 -1.274403 1.745956 32 1 0 2.824691 -1.371793 2.212085 33 1 0 1.443383 0.149651 3.160764 34 1 0 -0.486548 0.916077 1.890377 35 8 0 -0.726179 -1.078018 2.097884 36 1 0 -0.188879 -1.873224 1.941818 37 1 0 0.384702 -0.965333 -0.348442 38 8 0 -1.295250 0.131809 -0.549333 39 1 0 -1.544948 1.063548 -0.422949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541870 0.000000 3 C 2.526627 1.536893 0.000000 4 O 2.913575 2.458945 1.408873 0.000000 5 C 2.561498 2.918926 2.393397 1.430722 0.000000 6 C 1.534056 2.518322 2.871573 2.456875 1.533792 7 H 2.166100 3.470649 3.843045 3.388613 2.161781 8 O 2.370586 2.958331 3.506510 2.967454 2.432676 9 C 3.682383 4.239055 4.449435 3.509036 2.829496 10 O 4.189211 4.459433 4.174850 2.929125 2.443089 11 C 3.875110 4.254162 3.685639 2.380141 1.526766 12 H 4.278773 4.966211 4.519864 3.324739 2.154400 13 H 4.684280 4.810005 3.922043 2.539093 2.166193 14 C 4.733122 5.079455 5.438432 4.589236 4.208904 15 C 5.648905 6.199965 6.708088 5.896301 5.343691 16 C 6.780124 7.178761 7.742606 6.988007 6.598654 17 C 7.107974 7.209639 7.711124 7.012850 6.905683 18 C 6.403708 6.270712 6.634520 5.954225 6.069235 19 C 5.195091 5.125093 5.395761 4.629701 4.679471 20 H 4.873974 4.541295 4.613762 3.863014 4.193999 21 H 6.982951 6.623733 6.916393 6.318201 6.652986 22 O 8.488740 8.512791 9.051674 8.408440 8.379080 23 C 9.426401 9.624862 10.251518 9.592715 9.404342 24 H 10.378875 10.495566 11.123062 10.496684 10.385809 25 H 9.654562 9.952121 10.486977 9.706251 9.410693 26 H 9.112937 9.411096 10.178956 9.610382 9.345969 27 H 7.586094 8.097305 8.725806 7.980249 7.493274 28 H 5.706767 6.503793 7.041332 6.220736 5.433730 29 H 3.998607 4.873897 5.121278 4.186620 3.176481 30 H 2.898443 3.390663 2.729694 2.080449 1.099626 31 O 2.931009 2.363071 1.421963 2.350283 2.889920 32 H 3.841096 3.210901 1.952955 2.585011 3.271338 33 H 3.477956 2.174068 1.095899 1.994660 3.287380 34 H 2.156259 1.094250 2.142513 2.730267 3.305014 35 O 2.467910 1.413723 2.420970 3.677474 4.220429 36 H 2.704681 1.924735 2.486884 3.811872 4.284012 37 H 1.096027 2.157114 2.814643 3.333236 2.865377 38 O 1.413086 2.463367 3.794010 4.204331 3.794117 39 H 1.922728 2.716341 4.036074 4.256970 3.893423 6 7 8 9 10 6 C 0.000000 7 H 1.102898 0.000000 8 O 1.433743 2.074632 0.000000 9 C 2.378844 2.658769 1.423561 0.000000 10 O 2.816931 3.244878 2.333472 1.409714 0.000000 11 C 2.493487 2.801099 2.789505 2.353235 1.422752 12 H 2.819587 2.679917 3.257024 2.672261 2.080329 13 H 3.445235 3.826876 3.743187 3.266065 2.023765 14 C 3.684651 4.019708 2.374724 1.505847 2.374924 15 C 4.630020 4.701686 3.377102 2.521140 3.530439 16 C 5.892349 6.041139 4.549917 3.804987 4.680807 17 C 6.335961 6.704423 4.922099 4.301761 4.952007 18 C 5.681232 6.245104 4.295329 3.795358 4.204943 19 C 4.363033 4.965522 3.030890 2.513180 2.876511 20 H 4.130637 4.914199 2.977426 2.698650 2.664705 21 H 6.380126 7.056274 5.040192 4.663349 4.890307 22 O 7.800254 8.175853 6.375372 5.801738 6.410171 23 C 8.710586 8.933838 7.309891 6.682100 7.417605 24 H 9.713296 9.977439 8.298499 7.704380 8.390160 25 H 8.789751 8.924267 7.435820 6.628047 7.296101 26 H 8.493316 8.652855 7.116161 6.621820 7.533717 27 H 6.709100 6.729471 5.420459 4.674476 5.604368 28 H 4.627554 4.440881 3.586862 2.724971 3.825347 29 H 2.609038 2.404404 2.056276 1.106251 2.059365 30 H 2.160861 2.421475 3.367952 3.773247 3.374043 31 O 3.455685 4.164631 4.477396 5.419473 5.124890 32 H 4.153119 4.842034 5.144978 5.927642 5.415111 33 H 3.841523 4.866334 4.223342 5.088667 4.695153 34 H 2.800861 3.823851 2.672662 3.910694 4.223461 35 O 3.790310 4.607061 4.261045 5.601371 5.871173 36 H 4.024902 4.734834 4.771150 6.071129 6.239238 37 H 2.149658 2.428994 3.314176 4.500678 4.886347 38 O 2.423609 2.711328 2.716575 4.062509 4.941932 39 H 2.469988 2.848491 2.213165 3.518603 4.542775 11 12 13 14 15 11 C 0.000000 12 H 1.102937 0.000000 13 H 1.092463 1.785834 0.000000 14 C 3.669835 4.042989 4.397602 0.000000 15 C 4.741792 4.860156 5.521037 1.396119 0.000000 16 C 5.991464 6.184297 6.679177 2.421938 1.396527 17 C 6.347600 6.752958 6.898706 2.796100 2.416427 18 C 5.591214 6.190363 6.035805 2.419253 2.788808 19 C 4.230440 4.873097 4.727898 1.399849 2.417732 20 H 3.871989 4.708910 4.217594 2.148664 3.396006 21 H 6.235313 6.945882 6.553050 3.403347 3.875561 22 O 7.817949 8.230298 8.317592 4.296099 3.791289 23 C 8.797619 9.063009 9.367313 5.211356 4.345952 24 H 9.786853 10.091799 10.314220 6.216347 5.417575 25 H 8.655544 8.821534 9.197996 5.212685 4.229562 26 H 8.861216 9.078218 9.536389 5.213656 4.231032 27 H 6.861901 6.932841 7.579851 3.404831 2.154838 28 H 4.823023 4.699810 5.688475 2.153871 1.087670 29 H 2.604736 2.442060 3.597917 2.167674 2.629780 30 H 2.159698 2.403985 2.579295 5.218528 6.269284 31 O 4.297232 4.917688 4.471948 6.585644 7.789982 32 H 4.491018 5.134992 4.431300 7.100634 8.356003 33 H 4.366238 5.312840 4.415317 5.881764 7.210956 34 H 4.370879 5.174670 4.937244 4.456259 5.589903 35 O 5.624751 6.302354 6.127741 6.351919 7.408532 36 H 5.773123 6.379077 6.217073 6.982324 8.050486 37 H 4.282296 4.536333 5.022417 5.685457 6.560216 38 O 4.899704 5.187439 5.822334 4.828734 5.475568 39 H 4.777586 5.121003 5.726657 4.051077 4.650930 16 17 18 19 20 16 C 0.000000 17 C 1.395028 0.000000 18 C 2.417991 1.398064 0.000000 19 C 2.793958 2.419286 1.393294 0.000000 20 H 3.879187 3.408174 2.160917 1.085318 0.000000 21 H 3.402909 2.157683 1.086754 2.151440 2.490285 22 O 2.508244 1.500000 2.510715 3.792350 4.669869 23 C 2.949813 2.598076 3.872710 5.017360 5.987929 24 H 4.021488 3.499006 4.637720 5.888080 6.794655 25 H 2.904780 2.870214 4.183436 5.190951 6.195966 26 H 2.905982 2.870214 4.183436 5.191118 6.198046 27 H 1.086630 2.156899 3.404572 3.880583 4.965792 28 H 2.156575 3.402103 3.876477 3.403026 4.291747 29 H 4.022556 4.820070 4.583842 3.432488 3.765971 30 H 7.572434 7.957101 7.157925 5.766636 5.288469 31 O 8.918271 9.003829 7.983595 6.703835 5.968365 32 H 9.480821 9.515145 8.432842 7.149084 6.336713 33 H 8.119905 7.901976 6.708822 5.578389 4.665708 34 H 6.427717 6.322640 5.344589 4.304550 3.725248 35 O 8.304620 8.276111 7.344061 6.316222 5.726397 36 H 9.033312 9.073340 8.139481 7.036110 6.419227 37 H 7.751099 8.149789 7.463452 6.221564 5.875391 38 O 6.490106 6.899185 6.397618 5.368846 5.274368 39 H 5.586362 5.963336 5.507693 4.559353 4.573551 21 22 23 24 25 21 H 0.000000 22 O 2.716029 0.000000 23 C 4.207537 1.500000 0.000000 24 H 4.761915 2.127933 1.090000 0.000000 25 H 4.644172 2.127933 1.090000 1.779963 0.000000 26 H 4.644267 2.127933 1.090000 1.779963 1.779963 27 H 4.302975 2.716564 2.555381 3.636072 2.338454 28 H 4.963228 4.663221 4.963127 6.053057 4.718878 29 H 5.541667 6.294671 6.971069 8.036726 6.798061 30 H 7.751337 9.439997 10.424045 11.422583 10.395235 31 O 8.314321 10.379438 11.528904 12.431858 11.725826 32 H 8.707005 10.885616 12.079989 12.970793 12.242973 33 H 6.818074 9.155083 10.445625 11.249212 10.738856 34 H 5.632886 7.563902 8.720543 9.549815 9.109145 35 O 7.601009 9.488996 10.594894 11.414688 11.015604 36 H 8.427409 10.333582 11.428839 12.276602 11.801438 37 H 8.052745 9.547787 10.452013 11.421359 10.642910 38 O 7.029238 8.190251 8.990259 9.926333 9.292678 39 H 6.159696 7.231113 8.030385 8.958402 8.358431 26 27 28 29 30 26 H 0.000000 27 H 2.341442 0.000000 28 H 4.720991 2.481281 0.000000 29 H 6.834064 4.699316 2.372086 0.000000 30 H 10.336798 8.419703 6.232770 3.894695 0.000000 31 O 11.410507 9.858073 7.980502 5.888680 2.648436 32 H 12.032369 10.447796 8.573929 6.413926 2.928128 33 H 10.442516 9.147611 7.676088 5.891715 3.685997 34 H 8.535478 7.374897 6.041497 4.708095 4.036816 35 O 10.317741 9.191368 7.711102 6.200739 4.490501 36 H 11.152842 9.913860 8.273417 6.577704 4.312989 37 H 10.117082 8.519472 6.503767 4.650373 2.772191 38 O 8.530845 7.175911 5.470084 4.268850 4.187794 39 H 7.576817 6.282144 4.737986 3.823785 4.504449 31 32 33 34 35 31 O 0.000000 32 H 0.970123 0.000000 33 H 2.077742 2.263359 0.000000 34 H 3.301570 4.037592 2.434323 0.000000 35 O 2.735512 3.564832 2.709961 2.019133 0.000000 36 H 2.258039 3.066933 2.870912 2.805611 0.972318 37 H 2.650537 3.560204 3.831256 3.051407 2.689102 38 O 4.239063 5.182679 4.611426 2.687240 2.965684 39 H 4.753080 5.654028 4.754822 2.548222 3.407534 36 37 38 39 36 H 0.000000 37 H 2.529536 0.000000 38 O 3.383792 2.016511 0.000000 39 H 4.006954 2.800975 0.972862 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.675041 -0.991850 1.035778 2 6 0 -2.903421 -1.378896 -0.439145 3 6 0 -3.449408 -0.177736 -1.227277 4 8 0 -2.638901 0.969503 -1.118452 5 6 0 -2.412503 1.421977 0.219822 6 6 0 -1.860657 0.305752 1.115380 7 1 0 -1.838109 0.659986 2.159600 8 8 0 -0.529407 -0.038304 0.709155 9 6 0 0.352598 1.079095 0.712464 10 8 0 -0.092459 2.073494 -0.182180 11 6 0 -1.390949 2.554168 0.145083 12 1 0 -1.370051 3.082328 1.113113 13 1 0 -1.663736 3.264312 -0.638981 14 6 0 1.716081 0.606059 0.282665 15 6 0 2.763244 0.527142 1.202649 16 6 0 4.018407 0.063421 0.802877 17 6 0 4.227953 -0.322647 -0.521186 18 6 0 3.181219 -0.244005 -1.444629 19 6 0 1.928765 0.217700 -1.045310 20 1 0 1.110258 0.289598 -1.754388 21 1 0 3.343368 -0.542729 -2.476863 22 8 0 5.575347 -0.819635 -0.954233 23 6 0 6.697898 -0.903721 0.037134 24 1 0 7.591700 -1.283993 -0.457448 25 1 0 6.900523 0.087987 0.441558 26 1 0 6.417192 -1.576259 0.847688 27 1 0 4.829278 0.005998 1.523958 28 1 0 2.598923 0.828950 2.234606 29 1 0 0.377014 1.494391 1.737512 30 1 0 -3.350555 1.800407 0.651128 31 8 0 -4.765774 0.044695 -0.737700 32 1 0 -5.199655 0.683108 -1.325335 33 1 0 -3.471017 -0.406326 -2.298853 34 1 0 -1.941429 -1.659277 -0.878851 35 8 0 -3.757798 -2.494352 -0.595388 36 1 0 -4.651797 -2.181265 -0.375968 37 1 0 -3.650070 -0.819673 1.505829 38 8 0 -2.050867 -2.016517 1.782288 39 1 0 -1.118076 -2.017364 1.505954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6762348 0.1429336 0.1350765 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1791.9573787184 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.22D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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) = -1070.81666558 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0092 ********************************************************************** 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) 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) The electronic state is 1-A. 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-0.31747 -0.31598 Alpha occ. eigenvalues -- -0.31183 -0.30521 -0.29496 -0.28331 -0.28076 Alpha occ. eigenvalues -- -0.26246 -0.25419 -0.24320 -0.22593 Alpha virt. eigenvalues -- -0.00468 -0.00209 0.05558 0.06657 0.08114 Alpha virt. eigenvalues -- 0.09661 0.09950 0.10891 0.11246 0.11843 Alpha virt. eigenvalues -- 0.12526 0.12945 0.13474 0.13780 0.14331 Alpha virt. eigenvalues -- 0.15463 0.15892 0.16091 0.16606 0.16851 Alpha virt. eigenvalues -- 0.17405 0.17717 0.17751 0.19160 0.19522 Alpha virt. eigenvalues -- 0.20862 0.21041 0.22037 0.22986 0.24151 Alpha virt. eigenvalues -- 0.25245 0.25480 0.26797 0.27603 0.29090 Alpha virt. eigenvalues -- 0.30634 0.30886 0.32058 0.32693 0.33944 Alpha virt. eigenvalues -- 0.35582 0.36531 0.46965 0.49988 0.51159 Alpha virt. eigenvalues -- 0.52137 0.52510 0.52800 0.53458 0.54041 Alpha virt. eigenvalues -- 0.54361 0.54826 0.55134 0.55794 0.56524 Alpha virt. eigenvalues -- 0.57039 0.57923 0.58682 0.59499 0.59811 Alpha virt. eigenvalues -- 0.59961 0.61171 0.62074 0.62759 0.64416 Alpha virt. eigenvalues -- 0.64574 0.65535 0.66066 0.66968 0.67292 Alpha virt. eigenvalues -- 0.67949 0.69697 0.71822 0.73683 0.74247 Alpha virt. eigenvalues -- 0.76019 0.77064 0.78472 0.79302 0.80369 Alpha virt. eigenvalues -- 0.81433 0.82052 0.83297 0.84161 0.84206 Alpha virt. eigenvalues -- 0.84628 0.85128 0.85584 0.85844 0.86696 Alpha virt. eigenvalues -- 0.87000 0.87552 0.88385 0.89943 0.90400 Alpha virt. eigenvalues -- 0.91636 0.91910 0.92711 0.93884 0.94593 Alpha virt. eigenvalues -- 0.95540 0.97308 0.97633 0.99813 1.00933 Alpha virt. eigenvalues -- 1.01411 1.02595 1.03518 1.04370 1.05299 Alpha virt. eigenvalues -- 1.05882 1.08013 1.08927 1.09628 1.10723 Alpha virt. eigenvalues -- 1.13480 1.14919 1.15051 1.16513 1.18399 Alpha virt. eigenvalues -- 1.18818 1.19511 1.22000 1.23548 1.24038 Alpha virt. eigenvalues -- 1.25840 1.27175 1.28874 1.29894 1.31153 Alpha virt. eigenvalues -- 1.31580 1.34764 1.35674 1.37252 1.37473 Alpha virt. eigenvalues -- 1.40266 1.42999 1.43823 1.44430 1.45644 Alpha virt. eigenvalues -- 1.46321 1.47338 1.49232 1.50563 1.51956 Alpha virt. eigenvalues -- 1.53863 1.54565 1.57775 1.58708 1.61571 Alpha virt. eigenvalues -- 1.64059 1.65573 1.67005 1.67308 1.68360 Alpha virt. eigenvalues -- 1.69354 1.71819 1.72846 1.74086 1.75395 Alpha virt. eigenvalues -- 1.76598 1.78383 1.79903 1.80469 1.81329 Alpha virt. eigenvalues -- 1.83810 1.84317 1.85932 1.86508 1.86944 Alpha virt. eigenvalues -- 1.88948 1.89397 1.91942 1.92922 1.93704 Alpha virt. eigenvalues -- 1.94371 1.95518 1.95915 1.97143 1.97445 Alpha virt. eigenvalues -- 1.97845 1.99416 2.00425 2.03359 2.03905 Alpha virt. eigenvalues -- 2.04589 2.06636 2.08980 2.10431 2.11764 Alpha virt. eigenvalues -- 2.11821 2.12367 2.12842 2.14900 2.15196 Alpha virt. eigenvalues -- 2.15844 2.16678 2.16864 2.19501 2.20841 Alpha virt. eigenvalues -- 2.22856 2.23641 2.25175 2.25947 2.27318 Alpha virt. eigenvalues -- 2.29799 2.31267 2.31809 2.32675 2.33444 Alpha virt. eigenvalues -- 2.34305 2.36346 2.40100 2.43333 2.44366 Alpha virt. eigenvalues -- 2.44828 2.47352 2.49482 2.49710 2.52542 Alpha virt. eigenvalues -- 2.52959 2.54709 2.55805 2.59503 2.61131 Alpha virt. eigenvalues -- 2.62759 2.64388 2.65516 2.67404 2.68127 Alpha virt. eigenvalues -- 2.70564 2.72110 2.75212 2.76643 2.77368 Alpha virt. eigenvalues -- 2.79190 2.80199 2.84835 2.85791 2.87442 Alpha virt. eigenvalues -- 2.90805 2.93685 2.94257 2.95530 2.96956 Alpha virt. eigenvalues -- 3.00923 3.03082 3.04527 3.09125 3.13567 Alpha virt. eigenvalues -- 3.41906 3.78152 3.82543 3.88809 3.96106 Alpha virt. eigenvalues -- 4.03030 4.06145 4.09456 4.10606 4.11428 Alpha virt. eigenvalues -- 4.19624 4.28307 4.30845 4.32872 4.34213 Alpha virt. eigenvalues -- 4.43156 4.47953 4.54493 4.61002 4.67054 Alpha virt. eigenvalues -- 4.74443 4.76939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931677 0.284119 -0.027792 -0.008723 -0.028284 0.301342 2 C 0.284119 5.013285 0.272009 -0.028855 -0.021437 -0.029636 3 C -0.027792 0.272009 4.808695 0.214965 -0.029508 0.012549 4 O -0.008723 -0.028855 0.214965 8.321751 0.201463 -0.046580 5 C -0.028284 -0.021437 -0.029508 0.201463 5.032393 0.253685 6 C 0.301342 -0.029636 0.012549 -0.046580 0.253685 5.121255 7 H -0.034109 0.006673 -0.000440 0.003388 -0.048575 0.336154 8 O -0.042987 -0.003457 -0.001684 0.001213 -0.033167 0.182714 9 C 0.003337 0.000008 -0.000071 0.001146 -0.019759 -0.020258 10 O -0.000091 -0.000043 -0.000162 0.001574 -0.036939 -0.011347 11 C 0.003178 -0.000257 0.004178 -0.041755 0.329267 -0.023050 12 H -0.000068 0.000009 -0.000154 0.003530 -0.051870 -0.004654 13 H -0.000080 0.000028 0.000045 0.000840 -0.031920 0.004325 14 C -0.000241 -0.000022 0.000009 -0.000017 -0.000031 0.005299 15 C -0.000000 -0.000000 0.000000 -0.000000 -0.000004 0.000003 16 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000003 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000002 19 C -0.000027 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0.251317 -0.029970 0.001452 0.000177 0.003169 36 H -0.004108 -0.034985 -0.013479 0.000328 0.000090 -0.000160 37 H 0.367419 -0.047326 -0.008508 0.000043 0.001971 -0.042420 38 O 0.272186 -0.044123 0.002840 -0.000003 0.002969 -0.032464 39 H -0.035299 -0.003955 -0.000190 -0.000001 0.000983 -0.017604 7 8 9 10 11 12 1 C -0.034109 -0.042987 0.003337 -0.000091 0.003178 -0.000068 2 C 0.006673 -0.003457 0.000008 -0.000043 -0.000257 0.000009 3 C -0.000440 -0.001684 -0.000071 -0.000162 0.004178 -0.000154 4 O 0.003388 0.001213 0.001146 0.001574 -0.041755 0.003530 5 C -0.048575 -0.033167 -0.019759 -0.036939 0.329267 -0.051870 6 C 0.336154 0.182714 -0.020258 -0.011347 -0.023050 -0.004654 7 H 0.649320 -0.043491 -0.006499 -0.001279 -0.004293 0.003798 8 O -0.043491 8.397702 0.188203 -0.051888 -0.011529 -0.001294 9 C -0.006499 0.188203 4.764249 0.198357 -0.030159 -0.007250 10 O -0.001279 -0.051888 0.198357 8.279707 0.250257 -0.039849 11 C -0.004293 -0.011529 -0.030159 0.250257 4.909088 0.345365 12 H 0.003798 -0.001294 -0.007250 -0.039849 0.345365 0.642878 13 H -0.000228 -0.000202 0.004442 -0.033411 0.373030 -0.035047 14 C -0.000370 -0.040208 0.362400 -0.035478 0.005096 -0.000524 15 C -0.000041 0.000264 -0.037898 0.001254 -0.000108 -0.000012 16 C 0.000000 -0.000112 0.006585 -0.000101 0.000003 -0.000000 17 C -0.000000 0.000008 0.000380 0.000006 -0.000000 -0.000000 18 C 0.000000 0.000126 0.005854 0.000286 0.000001 0.000001 19 C 0.000066 0.001065 -0.042765 0.000125 0.000035 0.000090 20 H 0.000009 0.001740 -0.007497 0.007146 -0.000422 0.000032 21 H -0.000000 -0.000000 -0.000159 -0.000001 -0.000000 -0.000000 22 O 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 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 0.000000 -0.000157 0.000000 -0.000000 0.000000 28 H 0.000001 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0.003941 -0.000030 -0.000009 -0.000000 15 C -0.047025 0.005914 0.000244 0.004062 0.000372 0.000003 16 C -0.047043 0.000252 0.007019 -0.046812 -0.005032 0.000207 17 C -0.015412 0.003776 -0.036784 0.242484 -0.025809 0.002198 18 C 0.494898 -0.041536 0.347678 -0.040633 0.002015 -0.000036 19 C 4.971809 0.358484 -0.041945 0.002462 -0.000075 0.000002 20 H 0.358484 0.560740 -0.005579 -0.000029 0.000001 -0.000000 21 H -0.041945 -0.005579 0.578729 -0.000440 -0.000138 -0.000014 22 O 0.002462 -0.000029 -0.000440 8.270141 0.229267 -0.024571 23 C -0.000075 0.000001 -0.000138 0.229267 4.893053 0.382872 24 H 0.000002 -0.000000 -0.000014 -0.024571 0.382872 0.530379 25 H -0.000004 -0.000000 0.000019 -0.031976 0.362373 -0.033257 26 H -0.000003 -0.000000 0.000019 -0.031930 0.362590 -0.033211 27 H 0.000677 0.000014 -0.000146 -0.009808 0.005263 -0.000170 28 H 0.006217 -0.000173 0.000016 -0.000036 -0.000005 -0.000000 29 H 0.009262 0.000430 0.000002 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000004 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0.000000 0.000001 0.014120 0.002797 8 O -0.000000 0.000000 0.000000 0.000134 -0.058786 0.003232 9 C 0.000000 0.000000 -0.000157 -0.010242 0.354104 0.000955 10 O 0.000000 -0.000000 0.000000 0.000074 -0.057608 0.002663 11 C -0.000000 0.000000 -0.000000 -0.000016 -0.008578 -0.042469 12 H -0.000000 -0.000000 0.000000 0.000004 0.013681 0.003401 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000262 -0.001613 14 C 0.000001 0.000001 0.003635 -0.039344 -0.056140 0.000007 15 C -0.000178 -0.000169 -0.041849 0.350397 -0.008227 0.000000 16 C 0.002551 0.002554 0.354208 -0.041018 0.000175 0.000000 17 C -0.004119 -0.004102 -0.045752 0.003166 -0.000025 0.000000 18 C 0.000030 0.000026 0.004988 0.000365 -0.000083 0.000000 19 C -0.000004 -0.000003 0.000677 0.006217 0.009262 -0.000000 20 H -0.000000 -0.000000 0.000014 -0.000173 0.000430 0.000004 21 H 0.000019 0.000019 -0.000146 0.000016 0.000002 -0.000000 22 O -0.031976 -0.031930 -0.009808 -0.000036 -0.000000 -0.000000 23 C 0.362373 0.362590 0.005263 -0.000005 0.000000 0.000000 24 H -0.033257 -0.033211 -0.000170 -0.000000 -0.000000 0.000000 25 H 0.591298 -0.046542 0.002878 0.000002 0.000000 -0.000000 26 H -0.046542 0.590474 0.002816 0.000002 -0.000000 -0.000000 27 H 0.002878 0.002816 0.595782 -0.005225 -0.000002 -0.000000 28 H 0.000002 0.000002 -0.005225 0.594710 0.007662 -0.000000 29 H 0.000000 -0.000000 -0.000002 0.007662 0.697802 0.000137 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000137 0.639822 31 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.013429 32 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000796 33 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000108 34 H 0.000000 -0.000000 0.000000 0.000000 0.000028 0.000117 35 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000030 36 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000026 37 H 0.000000 -0.000000 -0.000000 -0.000000 0.000011 0.002425 38 O -0.000000 0.000000 0.000000 -0.000000 -0.000012 -0.000017 39 H 0.000000 -0.000000 0.000000 0.000001 0.000084 -0.000019 31 32 33 34 35 36 1 C -0.003800 -0.000127 0.006041 -0.043748 -0.041360 -0.004108 2 C -0.055433 0.007933 -0.046154 0.371031 0.251317 -0.034985 3 C 0.196905 -0.015122 0.379320 -0.043061 -0.029970 -0.013479 4 O -0.058873 0.004004 -0.049030 0.002471 0.001452 0.000328 5 C 0.001890 -0.000352 0.007284 0.001229 0.000177 0.000090 6 C -0.004402 0.000322 -0.000972 -0.009033 0.003169 -0.000160 7 H -0.000043 -0.000005 0.000023 -0.000019 -0.000042 -0.000005 8 O 0.000015 0.000000 -0.000043 0.009221 0.000036 0.000001 9 C -0.000000 -0.000000 -0.000002 -0.000037 0.000000 0.000000 10 O -0.000001 0.000000 0.000002 0.000015 -0.000000 0.000000 11 C 0.000105 -0.000050 -0.000188 -0.000011 -0.000000 0.000000 12 H 0.000005 0.000001 0.000004 0.000001 -0.000000 -0.000000 13 H -0.000007 0.000022 -0.000017 0.000002 -0.000000 -0.000000 14 C -0.000000 -0.000000 0.000000 -0.000058 -0.000000 0.000000 15 C -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 0.000121 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000001 0.000221 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 O 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 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000028 0.000000 -0.000000 30 H 0.013429 -0.000796 0.000108 0.000117 0.000030 -0.000026 31 O 8.325864 0.229651 -0.040584 0.003390 -0.004587 0.022277 32 H 0.229651 0.377542 -0.006796 -0.000227 -0.000044 -0.000863 33 H -0.040584 -0.006796 0.608503 -0.005705 0.004049 -0.000188 34 H 0.003390 -0.000227 -0.005705 0.581044 -0.038649 0.007447 35 O -0.004587 -0.000044 0.004049 -0.038649 8.243142 0.235062 36 H 0.022277 -0.000863 -0.000188 0.007447 0.235062 0.384668 37 H 0.008436 -0.000163 -0.000074 0.005948 -0.000998 0.004607 38 O 0.000017 0.000001 -0.000053 -0.001270 0.001715 -0.000076 39 H 0.000000 0.000000 -0.000003 0.004325 -0.000072 0.000034 37 38 39 1 C 0.367419 0.272186 -0.035299 2 C -0.047326 -0.044123 -0.003955 3 C -0.008508 0.002840 -0.000190 4 O 0.000043 -0.000003 -0.000001 5 C 0.001971 0.002969 0.000983 6 C -0.042420 -0.032464 -0.017604 7 H -0.005455 0.001700 -0.000651 8 O 0.003211 -0.006749 0.025113 9 C -0.000089 0.000186 -0.000241 10 O 0.000003 -0.000003 0.000041 11 C -0.000036 -0.000053 -0.000002 12 H -0.000004 0.000000 0.000000 13 H 0.000004 0.000000 0.000001 14 C 0.000003 -0.000012 0.000096 15 C -0.000000 -0.000001 0.000019 16 C 0.000000 0.000000 -0.000001 17 C -0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 -0.000001 19 C 0.000000 0.000000 0.000029 20 H 0.000000 -0.000000 0.000001 21 H -0.000000 -0.000000 0.000000 22 O 0.000000 -0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000001 29 H 0.000011 -0.000012 0.000084 30 H 0.002425 -0.000017 -0.000019 31 O 0.008436 0.000017 0.000000 32 H -0.000163 0.000001 0.000000 33 H -0.000074 -0.000053 -0.000003 34 H 0.005948 -0.001270 0.004325 35 O -0.000998 0.001715 -0.000072 36 H 0.004607 -0.000076 0.000034 37 H 0.600237 -0.040439 0.007579 38 O -0.040439 8.234691 0.237054 39 H 0.007579 0.237054 0.377945 Mulliken charges: 1 1 C 0.104998 2 C 0.109141 3 C 0.288476 4 O -0.486058 5 C 0.122971 6 C 0.086819 7 H 0.127497 8 O -0.518404 9 C 0.292876 10 O -0.473311 11 C -0.056625 12 H 0.127925 13 H 0.167569 14 C 0.135990 15 C -0.187284 16 C -0.187895 17 C 0.373375 18 C -0.173420 19 C -0.153528 20 H 0.159320 21 H 0.147538 22 O -0.562150 23 C -0.206737 24 H 0.175599 25 H 0.156923 26 H 0.157476 27 H 0.132846 28 H 0.133328 29 H 0.105192 30 H 0.133838 31 O -0.634255 32 H 0.405069 33 H 0.144477 34 H 0.155206 35 O -0.624428 36 H 0.399377 37 H 0.143616 38 O -0.628085 39 H 0.404735 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248614 2 C 0.264347 3 C 0.432954 4 O -0.486058 5 C 0.256809 6 C 0.214317 8 O -0.518404 9 C 0.398067 10 O -0.473311 11 C 0.238869 14 C 0.135990 15 C -0.053956 16 C -0.055049 17 C 0.373375 18 C -0.025882 19 C 0.005793 22 O -0.562150 23 C 0.283262 31 O -0.229186 35 O -0.225051 38 O -0.223350 Electronic spatial extent (au): = 8078.5808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0812 Y= 3.4817 Z= 1.1340 Tot= 3.6626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.3437 YY= -129.5852 ZZ= -118.5672 XY= -15.7877 XZ= 14.2845 YZ= 4.4727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.1550 YY= -15.0865 ZZ= -4.0685 XY= -15.7877 XZ= 14.2845 YZ= 4.4727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3526 YYY= 26.0838 ZZZ= -17.1729 XYY= -2.9096 XXY= 19.1790 XXZ= 18.4936 XZZ= -17.2884 YZZ= 9.7893 YYZ= 1.5894 XYZ= -4.8010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6479.6088 YYYY= -1317.3095 ZZZZ= -791.4744 XXXY= -251.1056 XXXZ= 447.4769 YYYX= -119.2764 YYYZ= -12.0250 ZZZX= 58.3883 ZZZY= 16.8172 XXYY= -1608.3311 XXZZ= -1461.2281 YYZZ= -367.5457 XXYZ= -56.7266 YYXZ= 18.0525 ZZXY= -24.2203 N-N= 1.791957378718D+03 E-N=-6.086635857867D+03 KE= 1.061091822112D+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 0.000074005 -0.000048352 -0.000001885 2 6 -0.000013608 -0.000000021 -0.000005103 3 6 -0.000007159 0.000005731 0.000027415 4 8 -0.000001703 0.000021635 0.000000481 5 6 0.000005629 -0.000034384 -0.000049223 6 6 -0.000050312 0.000007969 0.000150363 7 1 0.000003515 -0.000015137 -0.000025567 8 8 0.000165696 -0.000539130 0.000007522 9 6 -0.000912935 0.001367440 0.000170146 10 8 0.000215231 -0.000242909 0.000014338 11 6 0.000015503 -0.000028242 0.000141369 12 1 -0.000006163 0.000005187 -0.000010964 13 1 0.000026865 -0.000025340 -0.000006995 14 6 0.001927102 -0.002734230 -0.002565399 15 6 0.000416737 -0.000190962 0.004080587 16 6 -0.001204063 0.001402704 -0.003337433 17 6 -0.035385489 0.050453167 -0.008541552 18 6 -0.004022991 0.006822184 0.009789143 19 6 -0.002949771 0.003775503 -0.004490885 20 1 -0.000718158 0.001116490 0.000512041 21 1 -0.001044743 0.001421088 -0.001170798 22 8 0.017330220 -0.026681888 -0.015669670 23 6 0.023698693 -0.032863451 0.015579006 24 1 0.002936902 -0.003324980 0.009416628 25 1 0.001976821 0.002418105 -0.002577201 26 1 -0.003173989 -0.001137394 -0.002217471 27 1 0.001148024 -0.001570806 0.000770788 28 1 -0.000465274 0.000678684 0.000098321 29 1 0.000031560 -0.000050858 -0.000062175 30 1 0.000008204 -0.000006980 0.000007537 31 8 0.000016211 -0.000007488 -0.000006205 32 1 -0.000000825 0.000004439 0.000003847 33 1 -0.000004214 -0.000000692 -0.000004769 34 1 -0.000003663 -0.000006335 -0.000006068 35 8 -0.000001800 0.000001838 -0.000009192 36 1 0.000002932 0.000010898 0.000000164 37 1 -0.000014758 -0.000016345 0.000005791 38 8 -0.000028945 0.000007741 -0.000049548 39 1 0.000010713 0.000005123 0.000032618 ------------------------------------------------------------------- Cartesian Forces: Max 0.050453167 RMS 0.007963301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072001927 RMS 0.006407638 Search for a local minimum. Step number 1 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.00511 0.00654 0.00689 Eigenvalues --- 0.01106 0.01401 0.01510 0.01515 0.01519 Eigenvalues --- 0.01540 0.01821 0.02113 0.02131 0.02137 Eigenvalues --- 0.02140 0.02142 0.02147 0.02154 0.02313 Eigenvalues --- 0.03047 0.03142 0.03831 0.04363 0.04605 Eigenvalues --- 0.04830 0.04887 0.05250 0.05293 0.05714 Eigenvalues --- 0.06176 0.06351 0.06615 0.06959 0.07021 Eigenvalues --- 0.07090 0.07269 0.08545 0.09128 0.09911 Eigenvalues --- 0.09988 0.09988 0.10116 0.11297 0.11558 Eigenvalues --- 0.11878 0.12739 0.15014 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16977 0.17776 Eigenvalues --- 0.18718 0.19287 0.19816 0.20861 0.22000 Eigenvalues --- 0.22978 0.23999 0.24994 0.25000 0.25000 Eigenvalues --- 0.25922 0.27679 0.28320 0.28454 0.28999 Eigenvalues --- 0.31772 0.32377 0.32377 0.33000 0.33359 Eigenvalues --- 0.33364 0.33724 0.34125 0.34140 0.34326 Eigenvalues --- 0.34530 0.34813 0.34813 0.34813 0.35083 Eigenvalues --- 0.35190 0.35205 0.35359 0.38198 0.39411 Eigenvalues --- 0.40276 0.41350 0.41995 0.42133 0.42166 Eigenvalues --- 0.42173 0.42528 0.43420 0.43519 0.45874 Eigenvalues --- 0.46108 0.46316 0.46589 0.52796 0.52906 Eigenvalues --- 0.53352 RFO step: Lambda=-2.80596123D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05919847 RMS(Int)= 0.00097602 Iteration 2 RMS(Cart)= 0.00150154 RMS(Int)= 0.00010572 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00010569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91371 -0.00002 0.00000 -0.00004 -0.00004 2.91367 R2 2.89895 0.00000 0.00000 -0.00001 -0.00001 2.89893 R3 2.07119 0.00001 0.00000 0.00002 0.00002 2.07121 R4 2.67035 0.00002 0.00000 0.00005 0.00005 2.67040 R5 2.90431 -0.00000 0.00000 0.00005 0.00005 2.90436 R6 2.06783 -0.00001 0.00000 -0.00002 -0.00002 2.06782 R7 2.67155 -0.00001 0.00000 -0.00003 -0.00003 2.67152 R8 2.66238 0.00001 0.00000 0.00003 0.00003 2.66241 R9 2.68712 0.00001 0.00000 0.00002 0.00002 2.68714 R10 2.07095 -0.00000 0.00000 -0.00001 -0.00001 2.07094 R11 2.70367 0.00002 0.00000 0.00003 0.00003 2.70370 R12 2.89845 -0.00001 0.00000 -0.00022 -0.00022 2.89822 R13 2.88517 -0.00002 0.00000 -0.00018 -0.00018 2.88499 R14 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R15 2.08418 0.00003 0.00000 0.00008 0.00008 2.08425 R16 2.70938 0.00003 0.00000 0.00009 0.00009 2.70947 R17 2.69014 0.00045 0.00000 0.00109 0.00109 2.69123 R18 2.66397 0.00029 0.00000 0.00071 0.00071 2.66469 R19 2.84564 -0.00066 0.00000 -0.00191 -0.00191 2.84373 R20 2.09051 0.00007 0.00000 0.00020 0.00020 2.09071 R21 2.68861 0.00005 0.00000 0.00012 0.00012 2.68873 R22 2.08425 0.00001 0.00000 0.00002 0.00002 2.08427 R23 2.06446 0.00002 0.00000 0.00004 0.00004 2.06450 R24 2.63828 -0.00077 0.00000 -0.00137 -0.00138 2.63690 R25 2.64533 0.00153 0.00000 0.00311 0.00309 2.64842 R26 2.63905 -0.00071 0.00000 -0.00121 -0.00120 2.63785 R27 2.05540 -0.00033 0.00000 -0.00088 -0.00088 2.05451 R28 2.63622 -0.00022 0.00000 -0.00040 -0.00038 2.63584 R29 2.05343 -0.00189 0.00000 -0.00497 -0.00497 2.04846 R30 2.64196 -0.00638 0.00000 -0.01331 -0.01329 2.62867 R31 2.83459 -0.07200 0.00000 -0.20465 -0.20465 2.62994 R32 2.63294 -0.00253 0.00000 -0.00535 -0.00536 2.62759 R33 2.05367 -0.00061 0.00000 -0.00161 -0.00161 2.05206 R34 2.05095 -0.00055 0.00000 -0.00144 -0.00144 2.04952 R35 2.83459 -0.04428 0.00000 -0.12585 -0.12585 2.70874 R36 2.05980 -0.00025 0.00000 -0.00068 -0.00068 2.05912 R37 2.05980 0.00382 0.00000 0.01016 0.01016 2.06996 R38 2.05980 0.00381 0.00000 0.01013 0.01013 2.06993 R39 1.83327 0.00000 0.00000 0.00000 0.00000 1.83327 R40 1.83741 -0.00001 0.00000 -0.00001 -0.00001 1.83740 R41 1.83844 0.00001 0.00000 0.00001 0.00001 1.83845 A1 1.91835 0.00001 0.00000 -0.00004 -0.00004 1.91831 A2 1.89432 0.00001 0.00000 0.00008 0.00008 1.89440 A3 1.97007 -0.00001 0.00000 -0.00006 -0.00006 1.97001 A4 1.89350 0.00001 0.00000 0.00015 0.00015 1.89365 A5 1.92992 -0.00002 0.00000 -0.00015 -0.00015 1.92978 A6 1.85490 0.00000 0.00000 0.00004 0.00004 1.85494 A7 1.92514 0.00000 0.00000 0.00005 0.00005 1.92519 A8 1.89493 -0.00001 0.00000 -0.00008 -0.00008 1.89485 A9 1.97501 -0.00000 0.00000 -0.00000 -0.00000 1.97501 A10 1.88232 -0.00000 0.00000 -0.00001 -0.00001 1.88231 A11 1.92334 0.00001 0.00000 0.00005 0.00005 1.92339 A12 1.85951 0.00000 0.00000 0.00000 0.00000 1.85951 A13 1.97407 -0.00001 0.00000 -0.00002 -0.00002 1.97405 A14 1.84894 0.00002 0.00000 0.00007 0.00007 1.84901 A15 1.92347 -0.00000 0.00000 -0.00001 -0.00001 1.92346 A16 1.95907 -0.00002 0.00000 -0.00010 -0.00010 1.95897 A17 1.83043 0.00001 0.00000 0.00006 0.00006 1.83049 A18 1.92947 -0.00000 0.00000 -0.00001 -0.00001 1.92946 A19 2.00514 -0.00000 0.00000 -0.00007 -0.00007 2.00507 A20 1.95296 -0.00000 0.00000 -0.00004 -0.00004 1.95292 A21 1.86985 -0.00002 0.00000 0.00005 0.00005 1.86990 A22 1.91849 0.00000 0.00000 0.00007 0.00007 1.91856 A23 1.90448 0.00002 0.00000 -0.00024 -0.00024 1.90423 A24 1.90536 0.00001 0.00000 0.00013 0.00013 1.90550 A25 1.91217 -0.00001 0.00000 0.00003 0.00003 1.91220 A26 1.97608 -0.00001 0.00000 -0.00010 -0.00010 1.97598 A27 1.90886 -0.00002 0.00000 -0.00018 -0.00018 1.90868 A28 1.84963 0.00003 0.00000 0.00021 0.00021 1.84984 A29 1.90332 0.00002 0.00000 -0.00001 -0.00001 1.90331 A30 1.92120 -0.00001 0.00000 0.00004 0.00004 1.92124 A31 1.90324 0.00000 0.00000 0.00005 0.00005 1.90328 A32 1.96738 0.00023 0.00000 0.00118 0.00118 1.96856 A33 1.93543 -0.00034 0.00000 -0.00138 -0.00138 1.93405 A34 1.88995 0.00041 0.00000 0.00177 0.00177 1.89173 A35 1.88651 -0.00009 0.00000 -0.00052 -0.00052 1.88600 A36 1.90320 0.00006 0.00000 0.00015 0.00015 1.90334 A37 1.90731 0.00001 0.00000 -0.00023 -0.00023 1.90709 A38 1.94165 -0.00004 0.00000 0.00019 0.00019 1.94184 A39 1.96110 0.00021 0.00000 0.00129 0.00129 1.96239 A40 1.95129 0.00005 0.00000 0.00020 0.00020 1.95149 A41 1.90162 0.00000 0.00000 -0.00008 -0.00008 1.90154 A42 1.92848 -0.00004 0.00000 -0.00009 -0.00009 1.92839 A43 1.92450 -0.00003 0.00000 -0.00014 -0.00014 1.92436 A44 1.85711 0.00002 0.00000 0.00017 0.00017 1.85728 A45 1.90008 0.00000 0.00000 -0.00006 -0.00006 1.90002 A46 2.10461 0.00107 0.00000 0.00351 0.00353 2.10814 A47 2.08919 0.00068 0.00000 0.00211 0.00213 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-0.00007 -0.00007 -1.09455 D31 1.26104 0.00001 0.00000 0.00011 0.00011 1.26115 D32 -0.90354 -0.00000 0.00000 0.00001 0.00001 -0.90353 D33 -2.94107 -0.00000 0.00000 0.00000 0.00000 -2.94107 D34 -0.99566 0.00000 0.00000 0.00009 0.00009 -0.99558 D35 1.09532 0.00001 0.00000 0.00010 0.00010 1.09542 D36 -3.09224 0.00001 0.00000 0.00007 0.00007 -3.09217 D37 -2.95696 -0.00000 0.00000 -0.00000 -0.00000 -2.95697 D38 1.16377 0.00000 0.00000 0.00003 0.00003 1.16380 D39 -0.87330 0.00000 0.00000 0.00003 0.00003 -0.87328 D40 0.93848 0.00002 0.00000 0.00029 0.00029 0.93877 D41 3.02515 0.00003 0.00000 0.00000 0.00000 3.02515 D42 -1.18161 0.00001 0.00000 0.00010 0.00010 -1.18150 D43 -0.87421 -0.00002 0.00000 -0.00046 -0.00046 -0.87466 D44 -3.00358 0.00000 0.00000 -0.00015 -0.00015 -3.00373 D45 1.19233 -0.00000 0.00000 -0.00023 -0.00023 1.19210 D46 -2.94040 -0.00001 0.00000 -0.00034 -0.00034 -2.94074 D47 1.21341 0.00002 0.00000 -0.00003 -0.00003 1.21338 D48 -0.87386 0.00001 0.00000 -0.00011 -0.00011 -0.87397 D49 1.25343 -0.00002 0.00000 -0.00031 -0.00031 1.25313 D50 -0.87594 0.00001 0.00000 -0.00000 -0.00000 -0.87594 D51 -2.96322 0.00000 0.00000 -0.00008 -0.00008 -2.96329 D52 -1.24141 -0.00001 0.00000 0.00008 0.00008 -1.24133 D53 2.91023 -0.00001 0.00000 0.00018 0.00018 2.91041 D54 0.82347 0.00001 0.00000 0.00036 0.00036 0.82383 D55 0.87612 -0.00002 0.00000 -0.00008 -0.00008 0.87604 D56 -1.25542 -0.00001 0.00000 0.00002 0.00002 -1.25540 D57 2.94100 0.00000 0.00000 0.00020 0.00020 2.94120 D58 2.96127 -0.00000 0.00000 -0.00005 -0.00005 2.96122 D59 0.82972 0.00000 0.00000 0.00005 0.00005 0.82977 D60 -1.25704 0.00002 0.00000 0.00023 0.00023 -1.25681 D61 3.12695 0.00006 0.00000 0.00040 0.00040 3.12734 D62 0.98418 0.00006 0.00000 0.00036 0.00036 0.98454 D63 -1.10315 0.00005 0.00000 0.00032 0.00032 -1.10283 D64 -1.06125 0.00021 0.00000 0.00140 0.00140 -1.05985 D65 3.13448 0.00009 0.00000 0.00093 0.00093 3.13540 D66 1.02911 -0.00005 0.00000 -0.00002 -0.00002 1.02908 D67 1.04262 -0.00026 0.00000 -0.00165 -0.00164 1.04097 D68 3.12213 0.00007 0.00000 -0.00021 -0.00021 3.12193 D69 -1.03526 0.00006 0.00000 -0.00002 -0.00002 -1.03528 D70 -1.89738 -0.00006 0.00000 0.00002 0.00002 -1.89735 D71 1.22274 -0.00009 0.00000 -0.00028 -0.00028 1.22246 D72 2.27821 0.00008 0.00000 0.00054 0.00054 2.27875 D73 -0.88486 0.00005 0.00000 0.00024 0.00024 -0.88462 D74 0.17334 0.00005 0.00000 0.00061 0.00061 0.17396 D75 -2.98972 0.00003 0.00000 0.00031 0.00031 -2.98942 D76 -0.97166 -0.00003 0.00000 0.00004 0.00004 -0.97162 D77 1.14671 -0.00002 0.00000 -0.00003 -0.00003 1.14669 D78 -3.07861 -0.00003 0.00000 -0.00007 -0.00007 -3.07868 D79 3.12025 -0.00001 0.00000 -0.00034 -0.00034 3.11991 D80 -0.02177 -0.00000 0.00000 -0.00019 -0.00019 -0.02196 D81 0.00013 -0.00001 0.00000 -0.00013 -0.00013 0.00000 D82 3.14130 -0.00000 0.00000 0.00002 0.00002 3.14132 D83 -3.12131 0.00000 0.00000 0.00019 0.00019 -3.12111 D84 0.02892 0.00001 0.00000 0.00038 0.00037 0.02930 D85 -0.00100 0.00001 0.00000 0.00001 0.00001 -0.00099 D86 -3.13395 0.00002 0.00000 0.00019 0.00019 -3.13377 D87 0.00019 0.00000 0.00000 0.00006 0.00006 0.00025 D88 3.14005 -0.00000 0.00000 -0.00002 -0.00002 3.14003 D89 -3.14098 -0.00000 0.00000 -0.00009 -0.00009 -3.14107 D90 -0.00111 -0.00001 0.00000 -0.00017 -0.00017 -0.00128 D91 0.00035 0.00001 0.00000 0.00013 0.00014 0.00049 D92 3.14032 -0.00001 0.00000 -0.00003 -0.00003 3.14029 D93 -3.13951 0.00002 0.00000 0.00022 0.00022 -3.13928 D94 0.00046 -0.00001 0.00000 0.00006 0.00006 0.00052 D95 -0.00122 -0.00001 0.00000 -0.00024 -0.00024 -0.00145 D96 3.13971 -0.00001 0.00000 -0.00020 -0.00020 3.13951 D97 -3.14119 -0.00002 0.00000 -0.00019 -0.00019 -3.14138 D98 -0.00026 -0.00002 0.00000 -0.00015 -0.00015 -0.00042 D99 0.00162 0.00001 0.00000 0.00052 0.00052 0.00214 D100 3.14159 0.00002 0.00000 0.00045 0.00045 -3.14114 D101 0.00154 0.00000 0.00000 0.00016 0.00016 0.00170 D102 3.13435 0.00000 0.00000 0.00005 0.00005 3.13440 D103 -3.13938 -0.00000 0.00000 0.00013 0.00013 -3.13926 D104 -0.00658 0.00000 0.00000 0.00002 0.00002 -0.00656 D105 3.14159 -0.00001 0.00000 -0.00021 -0.00021 3.14138 D106 -1.04720 -0.00351 0.00000 -0.02761 -0.02818 -1.07538 D107 1.04720 0.00350 0.00000 0.02720 0.02777 1.07497 Item Value Threshold Converged? Maximum Force 0.072002 0.000450 NO RMS Force 0.006408 0.000300 NO Maximum Displacement 0.362196 0.001800 NO RMS Displacement 0.059583 0.001200 NO Predicted change in Energy=-1.531013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006453 0.017884 -0.002873 2 6 0 -0.013654 0.024695 1.538943 3 6 0 1.425247 0.031123 2.078987 4 8 0 2.203729 1.087248 1.565638 5 6 0 2.297773 1.127323 0.138558 6 6 0 0.915516 1.126809 -0.525910 7 1 0 1.040136 1.014797 -1.616046 8 8 0 0.239462 2.362207 -0.256654 9 6 0 0.985830 3.501541 -0.672605 10 8 0 2.221191 3.565647 0.004250 11 6 0 3.027958 2.416936 -0.228109 12 1 0 3.328429 2.369392 -1.288277 13 1 0 3.922359 2.538207 0.387409 14 6 0 0.185992 4.735521 -0.353090 15 6 0 -0.403115 5.487969 -1.369887 16 6 0 -1.165439 6.617074 -1.065761 17 6 0 -1.329645 6.982704 0.270239 18 6 0 -0.749959 6.246471 1.298292 19 6 0 0.006006 5.123259 0.981610 20 1 0 0.471118 4.540775 1.769425 21 1 0 -0.891132 6.553013 2.330420 22 8 0 -2.070537 8.092376 0.665900 23 6 0 -2.658757 8.835227 -0.409657 24 1 0 -3.185351 9.645614 0.093622 25 1 0 -1.888654 9.239412 -1.075560 26 1 0 -3.365139 8.217027 -0.974161 27 1 0 -1.618386 7.196805 -1.861881 28 1 0 -0.268421 5.194482 -2.408025 29 1 0 1.169496 3.412946 -1.760005 30 1 0 2.872938 0.262870 -0.223528 31 8 0 1.968482 -1.243232 1.758166 32 1 0 2.811737 -1.336045 2.228748 33 1 0 1.421674 0.185709 3.163915 34 1 0 -0.504364 0.940963 1.881028 35 8 0 -0.739493 -1.052823 2.096330 36 1 0 -0.199222 -1.847178 1.946344 37 1 0 0.382365 -0.947956 -0.345321 38 8 0 -1.299509 0.143976 -0.558750 39 1 0 -1.552089 1.075587 -0.437187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541848 0.000000 3 C 2.526674 1.536920 0.000000 4 O 2.913532 2.458966 1.408886 0.000000 5 C 2.561312 2.918829 2.393370 1.430737 0.000000 6 C 1.534050 2.518260 2.871557 2.456753 1.533673 7 H 2.165990 3.470552 3.843071 3.388556 2.161701 8 O 2.370808 2.958412 3.506459 2.967257 2.432648 9 C 3.683617 4.240091 4.450635 3.510245 2.831270 10 O 4.189162 4.459614 4.175036 2.929284 2.443221 11 C 3.874769 4.254021 3.685577 2.380117 1.526669 12 H 4.278236 4.965914 4.519742 3.324707 2.154263 13 H 4.684006 4.809987 3.922050 2.539133 2.166056 14 C 4.734531 5.080505 5.438944 4.589409 4.209564 15 C 5.652247 6.201640 6.709308 5.897397 5.346535 16 C 6.783973 7.181264 7.744407 6.989602 6.601635 17 C 7.094656 7.194118 7.693210 6.994226 6.889194 18 C 6.406335 6.269813 6.631105 5.950910 6.069541 19 C 5.199444 5.128972 5.398919 4.632543 4.682994 20 H 4.881154 4.547868 4.619866 3.869150 4.200959 21 H 6.995343 6.634406 6.925597 6.327531 6.664195 22 O 8.360929 8.371407 8.899502 8.255344 8.238458 23 C 9.216600 9.403142 10.019216 9.358244 9.180387 24 H 10.139422 10.232824 10.846093 10.220305 10.130545 25 H 9.472588 9.760239 10.282301 9.496384 9.209031 26 H 8.913479 9.201219 9.963861 9.396628 9.141696 27 H 7.588883 8.098144 8.725889 7.980172 7.495110 28 H 5.714066 6.509237 7.047132 6.226629 5.441711 29 H 3.999602 4.874746 5.122499 4.187889 3.178305 30 H 2.898207 3.390493 2.729668 2.080518 1.099636 31 O 2.931218 2.363168 1.421974 2.350222 2.889825 32 H 3.841283 3.210962 1.952929 2.584905 3.271274 33 H 3.477967 2.174080 1.095892 1.994711 3.287396 34 H 2.156170 1.094242 2.142521 2.730317 3.304981 35 O 2.467876 1.413707 2.421020 3.677511 4.220295 36 H 2.704637 1.924661 2.486867 3.811818 4.283775 37 H 1.096037 2.157159 2.814865 3.333345 2.865259 38 O 1.413114 2.463325 3.794033 4.204219 3.793896 39 H 1.922591 2.715925 4.035662 4.256479 3.893019 6 7 8 9 10 6 C 0.000000 7 H 1.102938 0.000000 8 O 1.433791 2.074739 0.000000 9 C 2.380298 2.660249 1.424136 0.000000 10 O 2.816699 3.244547 2.333149 1.410091 0.000000 11 C 2.493096 2.800679 2.789179 2.354619 1.422814 12 H 2.819108 2.679300 3.256688 2.673683 2.080295 13 H 3.444895 3.826463 3.742930 3.267238 2.023961 14 C 3.685767 4.020996 2.375874 1.504838 2.374517 15 C 4.633660 4.706680 3.379731 2.522156 3.531367 16 C 5.896170 6.045898 4.553273 3.806452 4.682456 17 C 6.321876 6.692522 4.908024 4.285893 4.935125 18 C 5.684405 6.250457 4.299339 3.798952 4.205840 19 C 4.367086 4.969578 3.034997 2.515244 2.878963 20 H 4.137780 4.921150 2.984094 2.703414 2.670107 21 H 6.392676 7.069387 5.053123 4.674680 4.901222 22 O 7.671770 8.060750 6.246763 5.675275 6.272797 23 C 8.497567 8.734775 7.093875 6.465320 7.194002 24 H 9.474754 9.760569 8.056057 7.465620 8.136625 25 H 8.601152 8.747241 7.245373 6.430257 7.088612 26 H 8.294343 8.467028 6.912805 6.423213 7.334827 27 H 6.711954 6.733899 5.422332 4.674537 5.604471 28 H 4.635734 4.450766 3.592788 2.729630 3.830188 29 H 2.610348 2.405946 2.056472 1.106355 2.059605 30 H 2.160863 2.421501 3.368013 3.775161 3.374166 31 O 3.455841 4.164832 4.477522 5.420989 5.124978 32 H 4.153245 4.842259 5.144987 5.929083 5.415138 33 H 3.841442 4.866312 4.223158 5.089557 4.695391 34 H 2.800705 3.823671 2.672619 3.911301 4.223732 35 O 3.790249 4.606937 4.261140 5.602318 5.871347 36 H 4.024833 4.734716 4.771223 6.072235 6.239295 37 H 2.149770 2.428951 3.314433 4.502145 4.886317 38 O 2.423504 2.711115 2.716660 4.063124 4.941672 39 H 2.469731 2.848339 2.213062 3.518766 4.542347 11 12 13 14 15 11 C 0.000000 12 H 1.102950 0.000000 13 H 1.092485 1.785826 0.000000 14 C 3.669908 4.043273 4.397382 0.000000 15 C 4.744171 4.863806 5.522583 1.395386 0.000000 16 C 5.993947 6.187663 6.680910 2.423738 1.395890 17 C 6.331136 6.738640 6.881194 2.781281 2.404725 18 C 5.591770 6.193168 6.034193 2.426115 2.795497 19 C 4.233178 4.875927 4.730052 1.401485 2.414526 20 H 3.877920 4.714729 4.222714 2.150416 3.393632 21 H 6.245997 6.957180 6.562291 3.415362 3.881334 22 O 7.681440 8.106799 8.175645 4.171180 3.702386 23 C 8.577070 8.855811 9.143241 4.990329 4.148987 24 H 9.537426 9.863183 10.055898 5.972815 5.212361 25 H 8.452066 8.629043 8.989678 5.011103 4.045588 26 H 8.664255 8.893669 9.338656 5.011700 4.046966 27 H 6.863299 6.935699 7.580350 3.404431 2.153848 28 H 4.830415 4.708747 5.694988 2.154042 1.087202 29 H 2.606266 2.443875 3.599279 2.167002 2.632683 30 H 2.159642 2.403872 2.579086 5.219298 6.272824 31 O 4.297046 4.917451 4.471676 6.586361 7.792192 32 H 4.490854 5.134851 4.431008 7.101009 8.357788 33 H 4.366275 5.312834 4.415502 5.881923 7.211046 34 H 4.370841 5.174476 4.937404 4.457190 5.590524 35 O 5.624583 6.301993 6.127705 6.353038 7.410112 36 H 5.772833 6.378602 6.216857 6.983388 8.052536 37 H 4.281986 4.535776 5.022129 5.686874 6.564133 38 O 4.899249 5.186762 5.821981 4.830247 5.479025 39 H 4.777004 5.120327 5.726151 4.052545 4.653943 16 17 18 19 20 16 C 0.000000 17 C 1.394827 0.000000 18 C 2.428727 1.391031 0.000000 19 C 2.792042 2.397405 1.390459 0.000000 20 H 3.876546 3.384276 2.149975 1.084559 0.000000 21 H 3.407843 2.149715 1.085904 2.160635 2.493901 22 O 2.448340 1.391705 2.356101 3.636945 4.504625 23 C 2.753302 2.379209 3.641738 4.776536 5.743416 24 H 3.820506 3.250527 4.351613 5.605799 6.499035 25 H 2.720256 2.686335 3.986163 4.976385 5.978265 26 H 2.721565 2.686134 3.985761 4.976048 5.979878 27 H 1.084000 2.162209 3.412330 3.876040 4.960535 28 H 2.151763 3.390727 3.882698 3.401472 4.292475 29 H 4.024964 4.807366 4.589809 3.434433 3.770492 30 H 7.575867 7.941138 7.158547 5.770185 5.295383 31 O 8.920787 8.986523 7.981043 6.707201 5.974694 32 H 9.482817 9.496757 8.428877 7.151928 6.342436 33 H 8.120700 7.883036 6.702938 5.580857 4.670628 34 H 6.429527 6.307009 5.343062 4.308251 3.731309 35 O 8.307079 8.261512 7.342797 6.319996 5.732433 36 H 9.036034 9.058366 8.138208 7.039873 6.425465 37 H 7.755283 8.136662 7.466150 6.225917 5.882704 38 O 6.494307 6.888855 6.402425 5.373112 5.280848 39 H 5.590410 5.953484 5.513016 4.563365 4.579305 21 22 23 24 25 21 H 0.000000 22 O 2.555633 0.000000 23 C 3.980077 1.433406 0.000000 24 H 4.453188 1.995710 1.089642 0.000000 25 H 4.451122 2.093193 1.095377 1.792598 0.000000 26 H 4.450831 2.093163 1.095359 1.792581 1.798766 27 H 4.303342 2.719590 2.423995 3.503718 2.205355 28 H 4.968525 4.592868 4.791889 5.880416 4.556543 29 H 5.553178 6.187075 6.773484 7.826032 6.615773 30 H 7.762524 9.302161 10.203901 11.173152 10.196913 31 O 8.323840 10.230362 11.299828 12.161400 11.523599 32 H 8.715436 10.731926 11.846613 12.693331 12.035465 33 H 6.825420 8.997278 10.209529 10.960893 10.530953 34 H 5.643284 7.421061 8.497532 9.281889 8.917507 35 O 7.610948 9.351603 10.379646 11.155698 10.831046 36 H 8.437385 10.194906 11.212217 12.018062 11.614584 37 H 8.065106 9.421620 10.245156 11.186822 10.462947 38 O 7.042005 8.079066 8.798159 9.708919 9.129137 39 H 6.172416 7.121863 7.838207 8.740404 8.195660 26 27 28 29 30 26 H 0.000000 27 H 2.209082 0.000000 28 H 4.558662 2.475879 0.000000 29 H 6.652793 4.701091 2.379371 0.000000 30 H 10.136353 8.422330 6.241872 3.896852 0.000000 31 O 11.198643 9.859239 7.987806 5.890322 2.648300 32 H 11.818358 10.448386 8.581074 6.415608 2.928128 33 H 10.224447 9.146369 7.680544 5.892677 3.686040 34 H 8.323295 7.374684 6.045169 4.708463 4.036723 35 O 10.111975 9.192184 7.716213 6.201503 4.490261 36 H 10.947173 9.915152 8.279511 6.578701 4.312634 37 H 9.921499 8.522916 6.512129 4.651706 2.771983 38 O 8.343472 7.179291 5.476364 4.269094 4.187580 39 H 7.387534 6.285178 4.743133 3.823627 4.504112 31 32 33 34 35 31 O 0.000000 32 H 0.970124 0.000000 33 H 2.077740 2.263305 0.000000 34 H 3.301631 4.037598 2.434303 0.000000 35 O 2.735643 3.564966 2.710044 2.019114 0.000000 36 H 2.258119 3.067064 2.870960 2.805549 0.972311 37 H 2.650965 3.560659 3.831462 3.051382 2.689093 38 O 4.239365 5.182948 4.611379 2.686998 2.965703 39 H 4.752990 5.653862 4.754270 2.547542 3.407220 36 37 38 39 36 H 0.000000 37 H 2.529540 0.000000 38 O 3.383907 2.016574 0.000000 39 H 4.006747 2.800943 0.972868 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.665105 -0.973833 1.041358 2 6 0 -2.887781 -1.373428 -0.431066 3 6 0 -3.423674 -0.176972 -1.233211 4 8 0 -2.608130 0.967285 -1.130619 5 6 0 -2.386630 1.430897 0.204675 6 6 0 -1.844679 0.320409 1.113112 7 1 0 -1.825787 0.684069 2.154201 8 8 0 -0.513005 -0.033679 0.716849 9 6 0 0.376039 1.078866 0.714402 10 8 0 -0.061239 2.067661 -0.190821 11 6 0 -1.359232 2.557329 0.125156 12 1 0 -1.340861 3.094022 1.088546 13 1 0 -1.624631 3.261758 -0.666593 14 6 0 1.738492 0.596846 0.294977 15 6 0 2.783561 0.519256 1.216342 16 6 0 4.038212 0.046969 0.827362 17 6 0 4.232331 -0.346286 -0.496727 18 6 0 3.203757 -0.275828 -1.430558 19 6 0 1.958539 0.195411 -1.029631 20 1 0 1.146523 0.263702 -1.745336 21 1 0 3.380828 -0.586251 -2.455970 22 8 0 5.448206 -0.827523 -0.973069 23 6 0 6.492830 -0.891895 0.006354 24 1 0 7.343979 -1.284813 -0.549055 25 1 0 6.724151 0.103638 0.400379 26 1 0 6.225545 -1.572432 0.821976 27 1 0 4.845004 -0.008686 1.549197 28 1 0 2.621679 0.828822 2.245891 29 1 0 0.397512 1.502991 1.736008 30 1 0 -3.325093 1.817726 0.627581 31 8 0 -4.741507 0.056522 -0.752789 32 1 0 -5.169021 0.691566 -1.348684 33 1 0 -3.440732 -0.415408 -2.302714 34 1 0 -1.924902 -1.662590 -0.863054 35 8 0 -3.746804 -2.486102 -0.581411 36 1 0 -4.640350 -2.166553 -0.369630 37 1 0 -3.641663 -0.792657 1.504832 38 8 0 -2.049596 -1.994533 1.800445 39 1 0 -1.115547 -2.002392 1.528484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6764149 0.1457762 0.1377890 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1801.3000269882 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.22D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002794 -0.000164 0.002055 Ang= 0.40 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) = -1070.83223226 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 0.000094982 0.000025820 -0.000006409 2 6 0.000018421 0.000060351 -0.000044806 3 6 0.000026043 0.000157254 -0.000064374 4 8 -0.000023409 -0.000102235 0.000089212 5 6 0.000001943 -0.000018768 -0.000093832 6 6 -0.000115389 0.000302545 0.000137708 7 1 0.000031361 -0.000029286 -0.000028538 8 8 0.000046093 -0.000796881 0.000017418 9 6 -0.000793263 0.001352840 0.000248870 10 8 0.000513135 -0.000361196 0.000023458 11 6 -0.000214876 0.000221256 0.000101054 12 1 0.000014443 -0.000044105 -0.000038369 13 1 0.000032710 -0.000010278 0.000001660 14 6 0.000980250 -0.001443548 -0.002285043 15 6 0.001130590 -0.001345834 0.002842392 16 6 0.001738737 -0.002807590 -0.002796918 17 6 -0.014658775 0.021548441 0.003989541 18 6 0.006257092 -0.008751579 0.003074976 19 6 -0.000926875 0.001417386 0.001342304 20 1 0.000351562 -0.000522395 0.000094361 21 1 -0.000773058 0.001028127 -0.001128024 22 8 0.007480732 -0.012260030 -0.014935961 23 6 0.001233460 -0.000299677 0.015196867 24 1 -0.001958047 0.002507644 -0.003166598 25 1 -0.000773377 0.001229893 -0.001216428 26 1 -0.000975742 0.001065998 -0.001214779 27 1 0.001424282 -0.002032039 0.000039197 28 1 -0.000101842 0.000122221 -0.000210239 29 1 -0.000016536 -0.000024841 -0.000033720 30 1 0.000021200 -0.000025609 0.000027657 31 8 0.000008023 -0.000102269 0.000020007 32 1 -0.000003975 0.000024117 -0.000011775 33 1 -0.000003311 -0.000003368 0.000010053 34 1 0.000017560 0.000003487 -0.000013724 35 8 -0.000042498 -0.000082556 0.000046611 36 1 0.000008178 0.000014650 -0.000005487 37 1 -0.000020215 -0.000021813 0.000005191 38 8 -0.000102094 -0.000043547 -0.000022163 39 1 0.000072486 0.000047413 0.000008650 ------------------------------------------------------------------- Cartesian Forces: Max 0.021548441 RMS 0.003658321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022618494 RMS 0.002199521 Search for a local minimum. Step number 2 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.56D-02 DEPred=-1.53D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0452D-01 Trust test= 1.02D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00511 0.00654 0.00689 Eigenvalues --- 0.01106 0.01401 0.01510 0.01515 0.01519 Eigenvalues --- 0.01538 0.01831 0.02113 0.02131 0.02137 Eigenvalues --- 0.02140 0.02142 0.02147 0.02154 0.02312 Eigenvalues --- 0.03047 0.03142 0.03830 0.04364 0.04605 Eigenvalues --- 0.04830 0.04887 0.05250 0.05294 0.05714 Eigenvalues --- 0.06176 0.06349 0.06616 0.06952 0.07020 Eigenvalues --- 0.07089 0.07268 0.08544 0.09128 0.09769 Eigenvalues --- 0.09918 0.10115 0.10521 0.11297 0.11558 Eigenvalues --- 0.11877 0.12738 0.15011 0.15720 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16631 0.16976 0.17779 Eigenvalues --- 0.18715 0.19289 0.19813 0.20660 0.20869 Eigenvalues --- 0.22099 0.23075 0.24106 0.24994 0.25922 Eigenvalues --- 0.26413 0.27679 0.28320 0.28454 0.28999 Eigenvalues --- 0.31765 0.32308 0.33000 0.33359 0.33364 Eigenvalues --- 0.33724 0.34125 0.34140 0.34326 0.34530 Eigenvalues --- 0.34707 0.34804 0.34813 0.35076 0.35110 Eigenvalues --- 0.35193 0.35347 0.36343 0.38197 0.39411 Eigenvalues --- 0.40280 0.41350 0.42019 0.42135 0.42166 Eigenvalues --- 0.42528 0.43419 0.43518 0.43548 0.46008 Eigenvalues --- 0.46312 0.46579 0.47570 0.52796 0.52906 Eigenvalues --- 0.53352 RFO step: Lambda=-4.17117541D-03 EMin= 3.68971835D-03 Quartic linear search produced a step of 0.01305. Iteration 1 RMS(Cart)= 0.04716348 RMS(Int)= 0.00143151 Iteration 2 RMS(Cart)= 0.00235847 RMS(Int)= 0.00002329 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00002320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91367 -0.00002 -0.00000 -0.00005 -0.00005 2.91362 R2 2.89893 -0.00004 -0.00000 -0.00015 -0.00015 2.89879 R3 2.07121 0.00001 0.00000 0.00003 0.00003 2.07124 R4 2.67040 0.00003 0.00000 0.00008 0.00008 2.67048 R5 2.90436 -0.00001 0.00000 -0.00001 -0.00001 2.90435 R6 2.06782 -0.00001 -0.00000 -0.00003 -0.00003 2.06779 R7 2.67152 0.00009 -0.00000 0.00019 0.00019 2.67171 R8 2.66241 -0.00009 0.00000 -0.00020 -0.00020 2.66221 R9 2.68714 0.00007 0.00000 0.00017 0.00017 2.68731 R10 2.07094 0.00001 -0.00000 0.00003 0.00002 2.07096 R11 2.70370 0.00004 0.00000 0.00009 0.00009 2.70379 R12 2.89822 -0.00003 -0.00000 -0.00023 -0.00024 2.89798 R13 2.88499 -0.00001 -0.00000 -0.00012 -0.00012 2.88487 R14 2.07801 0.00002 0.00000 0.00007 0.00007 2.07808 R15 2.08425 0.00003 0.00000 0.00011 0.00012 2.08437 R16 2.70947 -0.00024 0.00000 -0.00060 -0.00060 2.70888 R17 2.69123 0.00048 0.00001 0.00135 0.00137 2.69259 R18 2.66469 0.00038 0.00001 0.00103 0.00104 2.66573 R19 2.84373 -0.00075 -0.00002 -0.00261 -0.00264 2.84109 R20 2.09071 0.00003 0.00000 0.00012 0.00013 2.09083 R21 2.68873 -0.00018 0.00000 -0.00041 -0.00041 2.68832 R22 2.08427 0.00004 0.00000 0.00013 0.00013 2.08441 R23 2.06450 0.00003 0.00000 0.00008 0.00008 2.06458 R24 2.63690 -0.00145 -0.00002 -0.00398 -0.00402 2.63288 R25 2.64842 -0.00042 0.00004 -0.00122 -0.00120 2.64722 R26 2.63785 0.00207 -0.00002 0.00438 0.00437 2.64222 R27 2.05451 0.00015 -0.00001 0.00032 0.00031 2.05483 R28 2.63584 0.00477 -0.00000 0.01095 0.01097 2.64681 R29 2.04846 -0.00171 -0.00006 -0.00552 -0.00559 2.04288 R30 2.62867 0.00894 -0.00017 0.01837 0.01821 2.64688 R31 2.62994 -0.01037 -0.00267 -0.05923 -0.06190 2.56804 R32 2.62759 -0.00102 -0.00007 -0.00296 -0.00303 2.62455 R33 2.05206 -0.00068 -0.00002 -0.00215 -0.00217 2.04989 R34 2.04952 0.00050 -0.00002 0.00122 0.00120 2.05072 R35 2.70874 -0.00385 -0.00164 -0.02865 -0.03029 2.67845 R36 2.05912 0.00135 -0.00001 0.00378 0.00377 2.06290 R37 2.06996 0.00065 0.00013 0.00322 0.00335 2.07332 R38 2.06993 0.00065 0.00013 0.00323 0.00336 2.07329 R39 1.83327 -0.00001 0.00000 -0.00002 -0.00002 1.83325 R40 1.83740 -0.00001 -0.00000 -0.00001 -0.00001 1.83739 R41 1.83845 0.00003 0.00000 0.00005 0.00005 1.83851 A1 1.91831 -0.00000 -0.00000 -0.00019 -0.00019 1.91812 A2 1.89440 -0.00001 0.00000 0.00013 0.00014 1.89454 A3 1.97001 0.00001 -0.00000 -0.00020 -0.00020 1.96981 A4 1.89365 0.00004 0.00000 0.00056 0.00056 1.89421 A5 1.92978 -0.00004 -0.00000 -0.00045 -0.00045 1.92933 A6 1.85494 0.00001 0.00000 0.00019 0.00019 1.85513 A7 1.92519 0.00000 0.00000 0.00007 0.00007 1.92526 A8 1.89485 -0.00001 -0.00000 -0.00012 -0.00012 1.89472 A9 1.97501 0.00001 -0.00000 0.00006 0.00006 1.97507 A10 1.88231 -0.00000 -0.00000 -0.00011 -0.00011 1.88220 A11 1.92339 -0.00001 0.00000 -0.00009 -0.00009 1.92330 A12 1.85951 0.00001 0.00000 0.00018 0.00018 1.85970 A13 1.97405 -0.00001 -0.00000 0.00011 0.00011 1.97416 A14 1.84901 -0.00001 0.00000 0.00001 0.00001 1.84902 A15 1.92346 0.00001 -0.00000 -0.00005 -0.00005 1.92341 A16 1.95897 0.00003 -0.00000 0.00019 0.00019 1.95916 A17 1.83049 -0.00001 0.00000 -0.00009 -0.00009 1.83040 A18 1.92946 -0.00001 -0.00000 -0.00018 -0.00018 1.92928 A19 2.00507 0.00002 -0.00000 0.00002 0.00002 2.00508 A20 1.95292 -0.00001 -0.00000 0.00008 0.00008 1.95300 A21 1.86990 0.00001 0.00000 0.00021 0.00021 1.87011 A22 1.91856 -0.00001 0.00000 -0.00020 -0.00020 1.91836 A23 1.90423 -0.00001 -0.00000 -0.00046 -0.00046 1.90377 A24 1.90550 0.00001 0.00000 0.00021 0.00021 1.90571 A25 1.91220 0.00001 0.00000 0.00017 0.00017 1.91236 A26 1.97598 -0.00000 -0.00000 0.00007 0.00007 1.97606 A27 1.90868 0.00001 -0.00000 -0.00007 -0.00007 1.90861 A28 1.84984 -0.00007 0.00000 -0.00045 -0.00045 1.84939 A29 1.90331 -0.00002 -0.00000 -0.00020 -0.00020 1.90311 A30 1.92124 0.00007 0.00000 0.00037 0.00037 1.92161 A31 1.90328 0.00001 0.00000 0.00029 0.00029 1.90357 A32 1.96856 0.00010 0.00002 0.00075 0.00076 1.96932 A33 1.93405 -0.00023 -0.00002 -0.00086 -0.00087 1.93317 A34 1.89173 0.00027 0.00002 0.00191 0.00194 1.89366 A35 1.88600 -0.00007 -0.00001 -0.00095 -0.00096 1.88504 A36 1.90334 0.00021 0.00000 0.00144 0.00144 1.90479 A37 1.90709 -0.00005 -0.00000 -0.00077 -0.00078 1.90631 A38 1.94184 -0.00013 0.00000 -0.00079 -0.00079 1.94105 A39 1.96239 0.00011 0.00002 0.00082 0.00083 1.96323 A40 1.95149 0.00007 0.00000 0.00040 0.00040 1.95189 A41 1.90154 -0.00005 -0.00000 -0.00043 -0.00043 1.90111 A42 1.92839 -0.00003 -0.00000 -0.00009 -0.00010 1.92829 A43 1.92436 0.00001 -0.00000 0.00019 0.00018 1.92455 A44 1.85728 -0.00002 0.00000 0.00008 0.00009 1.85737 A45 1.90002 0.00001 -0.00000 -0.00014 -0.00014 1.89988 A46 2.10814 0.00047 0.00005 0.00392 0.00399 2.11213 A47 2.09132 0.00041 0.00003 0.00349 0.00355 2.09486 A48 2.08352 -0.00088 -0.00007 -0.00743 -0.00755 2.07597 A49 2.10364 0.00299 0.00006 0.01202 0.01206 2.11570 A50 2.09201 -0.00128 0.00003 -0.00413 -0.00410 2.08790 A51 2.08754 -0.00171 -0.00008 -0.00789 -0.00796 2.07958 A52 2.07717 0.00087 -0.00020 0.00273 0.00257 2.07974 A53 2.09529 -0.00228 0.00004 -0.01333 -0.01331 2.08198 A54 2.11072 0.00141 0.00017 0.01060 0.01075 2.12147 A55 2.11775 -0.00707 0.00032 -0.02303 -0.02265 2.09510 A56 2.14598 0.01156 0.00066 0.05177 0.05240 2.19839 A57 2.01945 -0.00450 -0.00099 -0.02874 -0.02975 1.98970 A58 2.07806 0.00407 -0.00025 0.01643 0.01619 2.09425 A59 2.09309 -0.00364 -0.00002 -0.01954 -0.01956 2.07353 A60 2.11203 -0.00042 0.00027 0.00311 0.00337 2.11540 A61 2.10622 0.00002 0.00015 -0.00072 -0.00061 2.10561 A62 2.08073 -0.00041 0.00002 -0.00122 -0.00118 2.07955 A63 2.09620 0.00039 -0.00017 0.00194 0.00179 2.09799 A64 2.00243 0.02262 -0.00120 0.07793 0.07673 2.07916 A65 1.81025 0.00589 -0.00131 0.02468 0.02322 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-0.00000 0.00009 0.00009 1.21347 D48 -0.87397 -0.00003 -0.00000 -0.00037 -0.00037 -0.87434 D49 1.25313 0.00000 -0.00000 -0.00015 -0.00015 1.25298 D50 -0.87594 0.00001 -0.00000 0.00004 0.00004 -0.87591 D51 -2.96329 -0.00004 -0.00000 -0.00042 -0.00042 -2.96371 D52 -1.24133 0.00001 0.00000 0.00028 0.00028 -1.24106 D53 2.91041 -0.00002 0.00000 0.00007 0.00008 2.91048 D54 0.82383 0.00002 0.00000 0.00057 0.00058 0.82440 D55 0.87604 0.00000 -0.00000 0.00023 0.00023 0.87627 D56 -1.25540 -0.00002 0.00000 0.00003 0.00003 -1.25537 D57 2.94120 0.00001 0.00000 0.00053 0.00053 2.94173 D58 2.96122 0.00002 -0.00000 0.00031 0.00030 2.96152 D59 0.82977 -0.00001 0.00000 0.00010 0.00011 0.82988 D60 -1.25681 0.00002 0.00000 0.00060 0.00061 -1.25620 D61 3.12734 0.00004 0.00001 0.00023 0.00024 3.12758 D62 0.98454 0.00005 0.00000 0.00021 0.00022 0.98476 D63 -1.10283 0.00002 0.00000 0.00006 0.00006 -1.10277 D64 -1.05985 0.00019 0.00002 0.00154 0.00156 -1.05829 D65 3.13540 -0.00009 0.00001 -0.00091 -0.00090 3.13451 D66 1.02908 -0.00005 -0.00000 -0.00050 -0.00050 1.02858 D67 1.04097 -0.00021 -0.00002 -0.00168 -0.00170 1.03928 D68 3.12193 0.00011 -0.00000 0.00106 0.00106 3.12299 D69 -1.03528 0.00005 -0.00000 0.00051 0.00050 -1.03477 D70 -1.89735 -0.00000 0.00000 -0.00075 -0.00075 -1.89810 D71 1.22246 -0.00003 -0.00000 -0.00183 -0.00183 1.22063 D72 2.27875 -0.00001 0.00001 -0.00171 -0.00171 2.27704 D73 -0.88462 -0.00004 0.00000 -0.00279 -0.00279 -0.88741 D74 0.17396 -0.00000 0.00001 -0.00120 -0.00119 0.17277 D75 -2.98942 -0.00003 0.00000 -0.00227 -0.00227 -2.99169 D76 -0.97162 -0.00002 0.00000 0.00002 0.00002 -0.97160 D77 1.14669 -0.00002 -0.00000 -0.00013 -0.00013 1.14656 D78 -3.07868 -0.00002 -0.00000 -0.00015 -0.00015 -3.07883 D79 3.11991 -0.00001 -0.00000 -0.00062 -0.00063 3.11929 D80 -0.02196 -0.00001 -0.00000 -0.00058 -0.00058 -0.02254 D81 0.00000 0.00000 -0.00000 0.00031 0.00031 0.00032 D82 3.14132 0.00000 0.00000 0.00036 0.00036 -3.14151 D83 -3.12111 0.00001 0.00000 0.00055 0.00055 -3.12057 D84 0.02930 -0.00000 0.00000 0.00034 0.00034 0.02964 D85 -0.00099 -0.00000 0.00000 -0.00038 -0.00037 -0.00137 D86 -3.13377 -0.00001 0.00000 -0.00059 -0.00058 -3.13435 D87 0.00025 -0.00000 0.00000 -0.00011 -0.00011 0.00014 D88 3.14003 -0.00001 -0.00000 -0.00023 -0.00023 3.13980 D89 -3.14107 -0.00000 -0.00000 -0.00015 -0.00016 -3.14123 D90 -0.00128 -0.00001 -0.00000 -0.00027 -0.00028 -0.00156 D91 0.00049 -0.00000 0.00000 -0.00004 -0.00004 0.00044 D92 3.14029 -0.00000 -0.00000 0.00018 0.00018 3.14047 D93 -3.13928 0.00001 0.00000 0.00010 0.00011 -3.13918 D94 0.00052 0.00000 0.00000 0.00033 0.00033 0.00085 D95 -0.00145 0.00000 -0.00000 -0.00003 -0.00003 -0.00149 D96 3.13951 0.00000 -0.00000 0.00001 0.00001 3.13952 D97 -3.14138 -0.00001 -0.00000 -0.00031 -0.00031 3.14149 D98 -0.00042 -0.00001 -0.00000 -0.00027 -0.00027 -0.00069 D99 0.00214 0.00001 0.00001 0.00086 0.00087 0.00301 D100 -3.14114 0.00001 0.00001 0.00107 0.00108 -3.14007 D101 0.00170 0.00000 0.00000 0.00025 0.00025 0.00196 D102 3.13440 0.00001 0.00000 0.00045 0.00045 3.13485 D103 -3.13926 0.00000 0.00000 0.00022 0.00022 -3.13904 D104 -0.00656 0.00001 0.00000 0.00041 0.00041 -0.00615 D105 3.14138 -0.00002 -0.00000 -0.00221 -0.00221 3.13917 D106 -1.07538 0.00039 -0.00037 -0.00162 -0.00194 -1.07732 D107 1.07497 -0.00042 0.00036 -0.00285 -0.00254 1.07243 Item Value Threshold Converged? Maximum Force 0.022618 0.000450 NO RMS Force 0.002200 0.000300 NO Maximum Displacement 0.314908 0.001800 NO RMS Displacement 0.047045 0.001200 NO Predicted change in Energy=-2.138450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002731 0.005408 0.000255 2 6 0 -0.015151 0.023294 1.541870 3 6 0 1.419930 0.033935 2.091901 4 8 0 2.201885 1.086336 1.576472 5 6 0 2.305554 1.116447 0.149765 6 6 0 0.927978 1.110891 -0.524047 7 1 0 1.060288 0.991172 -1.612518 8 8 0 0.249350 2.347323 -0.268010 9 6 0 0.997267 3.485563 -0.686646 10 8 0 2.229016 3.553818 -0.002506 11 6 0 3.037343 2.403811 -0.221319 12 1 0 3.344650 2.348419 -1.279216 13 1 0 3.927885 2.529727 0.398921 14 6 0 0.195859 4.720885 -0.383227 15 6 0 -0.385927 5.468187 -1.405104 16 6 0 -1.154074 6.602711 -1.126222 17 6 0 -1.338920 6.990965 0.206768 18 6 0 -0.757485 6.246527 1.240992 19 6 0 0.001380 5.121639 0.944910 20 1 0 0.458636 4.545922 1.743104 21 1 0 -0.911994 6.566380 2.265938 22 8 0 -2.054241 8.064816 0.633263 23 6 0 -2.691370 8.893619 -0.323870 24 1 0 -3.192072 9.668060 0.260264 25 1 0 -1.965899 9.361189 -1.001226 26 1 0 -3.436996 8.338950 -0.907047 27 1 0 -1.589656 7.160447 -1.943446 28 1 0 -0.242232 5.167099 -2.440026 29 1 0 1.188334 3.388880 -1.772148 30 1 0 2.883552 0.249642 -0.202156 31 8 0 1.965494 -1.242834 1.784517 32 1 0 2.805593 -1.331664 2.261447 33 1 0 1.408688 0.196480 3.175627 34 1 0 -0.508245 0.941987 1.873822 35 8 0 -0.744653 -1.050421 2.102062 36 1 0 -0.203051 -1.845586 1.961507 37 1 0 0.393563 -0.962957 -0.332694 38 8 0 -1.286520 0.128187 -0.565229 39 1 0 -1.538374 1.061099 -0.452212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541822 0.000000 3 C 2.526707 1.536914 0.000000 4 O 2.913613 2.458964 1.408782 0.000000 5 C 2.561201 2.918665 2.393335 1.430785 0.000000 6 C 1.533971 2.518010 2.871417 2.456750 1.533547 7 H 2.165916 3.470377 3.842963 3.388504 2.161486 8 O 2.370095 2.957488 3.505881 2.967254 2.432605 9 C 3.684075 4.240115 4.451146 3.511281 2.832650 10 O 4.188981 4.459369 4.175013 2.929569 2.443322 11 C 3.874312 4.253635 3.685556 2.380290 1.526606 12 H 4.277285 4.965178 4.519493 3.324714 2.153942 13 H 4.683797 4.809997 3.922372 2.539504 2.165964 14 C 4.734985 5.081130 5.439863 4.590698 4.210329 15 C 5.654029 6.202337 6.709788 5.898067 5.347834 16 C 6.792021 7.190590 7.754394 6.999816 6.610315 17 C 7.116227 7.216876 7.717852 7.019832 6.913423 18 C 6.408503 6.274568 6.637882 5.958019 6.073772 19 C 5.202710 5.133201 5.404868 4.639479 4.688607 20 H 4.884837 4.551827 4.626421 3.877554 4.208460 21 H 7.001170 6.643837 6.938371 6.340544 6.673273 22 O 8.341815 8.345629 8.870881 8.228210 8.217142 23 C 9.293197 9.451232 10.061448 9.407918 9.256240 24 H 10.180433 10.235079 10.837057 10.221212 10.166917 25 H 9.612965 9.872640 10.393697 9.617076 9.356595 26 H 9.061061 9.319675 10.077534 9.516578 9.287534 27 H 7.583419 8.097249 8.725182 7.978749 7.488934 28 H 5.714720 6.508901 7.046312 6.225640 5.441141 29 H 3.999368 4.874244 5.122515 4.188347 3.178975 30 H 2.898232 3.390477 2.729728 2.080442 1.099673 31 O 2.931576 2.363242 1.422064 2.350360 2.890374 32 H 3.841455 3.210965 1.952861 2.584642 3.271465 33 H 3.477960 2.174045 1.095905 1.994568 3.287332 34 H 2.156044 1.094226 2.142423 2.730212 3.304583 35 O 2.467985 1.413809 2.421024 3.677508 4.220254 36 H 2.704632 1.924608 2.486699 3.811579 4.283590 37 H 1.096055 2.157250 2.815295 3.333848 2.865728 38 O 1.413158 2.463178 3.793956 4.204034 3.793530 39 H 1.922034 2.715439 4.034742 4.255083 3.891172 6 7 8 9 10 6 C 0.000000 7 H 1.102999 0.000000 8 O 1.433476 2.074721 0.000000 9 C 2.381240 2.661428 1.424859 0.000000 10 O 2.816486 3.244260 2.333495 1.410642 0.000000 11 C 2.492530 2.799952 2.788956 2.355553 1.422600 12 H 2.818166 2.677970 3.256289 2.674780 2.080293 13 H 3.444475 3.825723 3.742952 3.268119 2.023873 14 C 3.686175 4.021089 2.376959 1.503442 2.375020 15 C 4.635584 4.709377 3.381768 2.521945 3.531291 16 C 5.904036 6.052211 4.562286 3.812887 4.690819 17 C 6.344146 6.712937 4.930662 4.306252 4.958623 18 C 5.686027 6.250246 4.300534 3.797086 4.209056 19 C 4.370642 4.972171 3.038008 2.516050 2.884098 20 H 4.142426 4.925286 2.987009 2.705212 2.676877 21 H 6.397802 7.072147 5.056684 4.674876 4.907882 22 O 7.654415 8.048619 6.229651 5.658924 6.252967 23 C 8.585488 8.842184 7.176694 6.556273 7.268214 24 H 9.529696 9.842676 8.106519 7.527979 8.175647 25 H 8.756120 8.921249 7.391837 6.588042 7.233278 26 H 8.452486 8.643674 7.063788 6.577737 7.471236 27 H 6.704498 6.722475 5.418043 4.666529 5.599757 28 H 4.636075 4.451932 3.593110 2.727318 3.827695 29 H 2.610512 2.406425 2.056444 1.106422 2.059577 30 H 2.160933 2.421421 3.368029 3.776769 3.374293 31 O 3.456288 4.165336 4.477415 5.422347 5.125501 32 H 4.153370 4.842443 5.144654 5.930174 5.415335 33 H 3.841200 4.866133 4.222420 5.089645 4.695230 34 H 2.800186 3.823255 2.671397 3.910541 4.223134 35 O 3.790174 4.606953 4.260276 5.602350 5.871195 36 H 4.024670 4.734646 4.770315 6.072448 6.239059 37 H 2.150131 2.429216 3.314051 4.503229 4.886632 38 O 2.423099 2.710916 2.715106 4.062314 4.940708 39 H 2.467901 2.846795 2.210036 3.516028 4.539725 11 12 13 14 15 11 C 0.000000 12 H 1.103020 0.000000 13 H 1.092529 1.785828 0.000000 14 C 3.670024 4.043053 4.397834 0.000000 15 C 4.744526 4.864772 5.522502 1.393258 0.000000 16 C 6.001466 6.193620 6.688914 2.432207 1.398202 17 C 6.354284 6.759972 6.904984 2.803017 2.413541 18 C 5.595135 6.194692 6.039567 2.423744 2.783108 19 C 4.238367 4.880056 4.736407 1.400847 2.406796 20 H 3.885528 4.721495 4.231733 2.149640 3.387488 21 H 6.253855 6.962639 6.573032 3.413395 3.867728 22 O 7.661692 8.092144 8.153402 4.156690 3.698742 23 C 8.657152 8.954656 9.210650 5.074576 4.268222 24 H 9.581589 9.933574 10.083095 6.030481 5.318537 25 H 8.604987 8.801031 9.130497 5.156311 4.220769 26 H 8.809834 9.056252 9.470697 5.153874 4.218810 27 H 6.855686 6.924174 7.574530 3.402030 2.145348 28 H 4.828461 4.707246 5.692559 2.149757 1.087367 29 H 2.606581 2.444430 3.599559 2.165258 2.633731 30 H 2.159736 2.403650 2.578898 5.220009 6.274535 31 O 4.297703 4.917889 4.472480 6.587615 7.793630 32 H 4.491281 5.135162 4.431578 7.101997 8.358670 33 H 4.366242 5.312666 4.415937 5.882741 7.210731 34 H 4.370096 5.173442 4.937155 4.457590 5.590420 35 O 5.624350 6.301394 6.127868 6.353677 7.410881 36 H 5.772543 6.377943 6.216887 6.983943 8.053495 37 H 4.282184 4.535420 5.022503 5.687505 6.566375 38 O 4.898217 5.185263 5.821255 4.829436 5.480151 39 H 4.774240 5.117133 5.723748 4.050476 4.653876 16 17 18 19 20 16 C 0.000000 17 C 1.400633 0.000000 18 C 2.426490 1.400669 0.000000 19 C 2.796111 2.415706 1.388853 0.000000 20 H 3.881269 3.401437 2.150145 1.085195 0.000000 21 H 3.400981 2.145395 1.084755 2.160242 2.496845 22 O 2.458422 1.358947 2.314538 3.603469 4.464181 23 C 2.873205 2.393906 3.632602 4.805053 5.753033 24 H 3.933465 3.256358 4.312300 5.597930 6.462413 25 H 2.878173 2.733187 4.023546 5.062747 6.049505 26 H 2.876507 2.731221 4.021453 5.059966 6.048662 27 H 1.081044 2.171409 3.415905 3.876949 4.962045 28 H 2.149074 3.396283 3.870471 3.393995 4.286684 29 H 4.028996 4.824743 4.585997 3.434198 3.772029 30 H 7.584050 7.965044 7.162573 5.775728 5.303044 31 O 8.930660 9.011320 7.987525 6.713360 5.981809 32 H 9.492606 9.521809 8.435983 7.158351 6.350031 33 H 8.131018 7.907497 6.711049 5.586932 4.676790 34 H 6.439034 6.329236 5.347965 4.311854 3.733670 35 O 8.316242 8.283066 7.347589 6.323756 5.735488 36 H 9.045012 9.080415 8.143023 7.043968 6.429378 37 H 7.763003 8.158272 7.468471 6.229638 5.887353 38 O 6.500132 6.906261 6.401280 5.373431 5.281132 39 H 5.595663 5.969703 5.510480 4.561882 4.577276 21 22 23 24 25 21 H 0.000000 22 O 2.493124 0.000000 23 C 3.910156 1.417374 0.000000 24 H 4.340726 2.001044 1.091639 0.000000 25 H 4.426741 2.088047 1.097152 1.785785 0.000000 26 H 4.425548 2.087993 1.097138 1.785816 1.793870 27 H 4.304771 2.770045 2.615471 3.702999 2.423346 28 H 4.955065 4.596221 4.935924 6.020945 4.757264 29 H 5.551038 6.177756 6.888524 7.921285 6.797939 30 H 7.771669 9.282062 10.286540 11.217559 10.352583 31 O 8.336398 10.203725 11.352504 12.164351 11.647382 32 H 8.729236 10.703401 11.893564 12.687420 12.155215 33 H 6.840228 8.964720 10.232164 10.925986 10.621950 34 H 5.652483 7.393496 8.533717 9.270968 9.015188 35 O 7.620402 9.325231 10.419155 11.147552 10.932679 36 H 8.447274 10.168933 11.258117 12.016344 11.725068 37 H 8.071449 9.403484 10.328068 11.235075 10.611409 38 O 7.043159 8.063240 8.880577 9.763285 9.268223 39 H 6.171613 7.106083 7.917969 8.793299 8.329206 26 27 28 29 30 26 H 0.000000 27 H 2.423976 0.000000 28 H 4.755752 2.456741 0.000000 29 H 6.829734 4.687354 2.377950 0.000000 30 H 10.289951 8.414327 6.241793 3.897878 0.000000 31 O 11.324398 9.856568 7.987995 5.891232 2.648997 32 H 11.938594 10.445826 8.580618 6.416303 2.928471 33 H 10.317398 9.148323 7.679072 5.892406 3.686118 34 H 8.427685 7.376329 6.044139 4.707309 4.036497 35 O 10.220750 9.192308 7.716252 6.201075 4.490374 36 H 11.063985 9.913625 8.279661 6.578432 4.312602 37 H 10.076137 8.515713 6.513269 4.652115 2.772631 38 O 8.494586 7.172450 5.476863 4.267748 4.187610 39 H 7.535167 6.279208 4.742428 3.820436 4.502713 31 32 33 34 35 31 O 0.000000 32 H 0.970113 0.000000 33 H 2.077702 2.263248 0.000000 34 H 3.301636 4.037482 2.434155 0.000000 35 O 2.735463 3.564933 2.710016 2.019325 0.000000 36 H 2.257703 3.066923 2.870858 2.805601 0.972304 37 H 2.651769 3.561376 3.831852 3.051358 2.689093 38 O 4.239882 5.183305 4.611162 2.686438 2.966004 39 H 4.752700 5.653256 4.753310 2.546721 3.407760 36 37 38 39 36 H 0.000000 37 H 2.529494 0.000000 38 O 3.384388 2.016767 0.000000 39 H 4.007237 2.800620 0.972896 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.673785 -0.960189 1.049707 2 6 0 -2.885052 -1.385034 -0.417292 3 6 0 -3.419159 -0.203957 -1.243059 4 8 0 -2.608171 0.944544 -1.154114 5 6 0 -2.396992 1.430967 0.174773 6 6 0 -1.857823 0.337579 1.105132 7 1 0 -1.847190 0.718787 2.140108 8 8 0 -0.522905 -0.019493 0.723888 9 6 0 0.364583 1.095115 0.708453 10 8 0 -0.070725 2.068194 -0.215417 11 6 0 -1.372125 2.558748 0.083754 12 1 0 -1.362164 3.111014 1.038508 13 1 0 -1.634312 3.249561 -0.721015 14 6 0 1.730693 0.611626 0.308053 15 6 0 2.771003 0.552670 1.232957 16 6 0 4.035924 0.078892 0.871736 17 6 0 4.256126 -0.342888 -0.445604 18 6 0 3.216734 -0.286783 -1.382829 19 6 0 1.966409 0.185668 -1.005481 20 1 0 1.160395 0.236514 -1.730329 21 1 0 3.409956 -0.616694 -2.397973 22 8 0 5.424988 -0.824044 -0.944592 23 6 0 6.549439 -0.929167 -0.088141 24 1 0 7.345601 -1.336280 -0.714288 25 1 0 6.856373 0.050494 0.298896 26 1 0 6.358663 -1.613404 0.748003 27 1 0 4.821055 0.048247 1.614222 28 1 0 2.600308 0.880401 2.255611 29 1 0 0.377441 1.536107 1.723110 30 1 0 -3.339519 1.821956 0.584713 31 8 0 -4.741289 0.032926 -0.776021 32 1 0 -5.166314 0.656782 -1.385346 33 1 0 -3.427900 -0.460340 -2.308517 34 1 0 -1.918244 -1.678041 -0.837718 35 8 0 -3.739592 -2.502916 -0.554972 36 1 0 -4.635508 -2.182595 -0.354714 37 1 0 -3.654054 -0.774970 1.503694 38 8 0 -2.059417 -1.965903 1.829520 39 1 0 -1.123560 -1.973497 1.563734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6743889 0.1452379 0.1372700 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1928854537 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 0.006481 0.000452 -0.000601 Ang= 0.75 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) = -1070.83365116 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000030967 -0.000014515 0.000008881 2 6 0.000035887 0.000032038 -0.000026301 3 6 0.000007131 0.000170668 -0.000030252 4 8 -0.000012507 -0.000120858 0.000068866 5 6 -0.000006867 -0.000005871 -0.000066381 6 6 -0.000074298 0.000266816 0.000058118 7 1 0.000030054 -0.000016292 -0.000015128 8 8 -0.000003330 -0.000371857 0.000110507 9 6 -0.000305828 0.000683422 -0.000315340 10 8 0.000217326 -0.000147497 0.000125709 11 6 -0.000188964 0.000214285 0.000039093 12 1 0.000010367 -0.000032283 -0.000025900 13 1 0.000019486 0.000009854 -0.000002260 14 6 0.000284113 -0.000613237 -0.001790244 15 6 0.000347158 -0.000370441 0.000915057 16 6 0.000126645 0.000026585 0.002179794 17 6 0.000571627 -0.000810969 0.000724936 18 6 0.004832184 -0.007024152 -0.000418510 19 6 -0.001009303 0.001679186 0.002528302 20 1 0.000072104 -0.000100820 0.000101321 21 1 -0.000388953 0.000574721 0.000038092 22 8 -0.002346030 0.003295773 -0.001387049 23 6 -0.000154959 0.000350132 0.001698068 24 1 -0.000612888 0.000748269 -0.001436604 25 1 0.000186342 -0.000167570 -0.000858941 26 1 0.000019255 -0.000269121 -0.000838231 27 1 -0.001405080 0.001950568 -0.001068492 28 1 -0.000185761 0.000238974 -0.000319539 29 1 -0.000017528 -0.000044075 -0.000022548 30 1 0.000010680 -0.000002451 0.000015463 31 8 0.000014600 -0.000084055 0.000002782 32 1 0.000006543 0.000018822 -0.000014554 33 1 -0.000009142 -0.000009478 0.000011920 34 1 0.000004638 -0.000008117 -0.000007467 35 8 -0.000035434 -0.000054486 0.000035068 36 1 0.000010101 0.000010388 -0.000000750 37 1 -0.000007829 -0.000004033 -0.000001257 38 8 -0.000100119 -0.000049307 0.000016241 39 1 0.000027612 0.000050987 -0.000032469 ------------------------------------------------------------------- Cartesian Forces: Max 0.007024152 RMS 0.001049228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008586528 RMS 0.001031066 Search for a local minimum. Step number 3 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-03 DEPred=-2.14D-03 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0391D-01 Trust test= 6.64D-01 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00511 0.00654 0.00689 Eigenvalues --- 0.01105 0.01401 0.01510 0.01515 0.01519 Eigenvalues --- 0.01534 0.01822 0.02113 0.02131 0.02137 Eigenvalues --- 0.02140 0.02143 0.02147 0.02154 0.02310 Eigenvalues --- 0.03048 0.03142 0.03830 0.04365 0.04605 Eigenvalues --- 0.04829 0.04887 0.05250 0.05295 0.05713 Eigenvalues --- 0.06177 0.06339 0.06615 0.06948 0.07018 Eigenvalues --- 0.07088 0.07266 0.08543 0.09128 0.09673 Eigenvalues --- 0.09925 0.10114 0.10348 0.11296 0.11559 Eigenvalues --- 0.11875 0.12738 0.15010 0.15236 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16399 0.16974 0.17783 Eigenvalues --- 0.18718 0.19294 0.19821 0.20871 0.21551 Eigenvalues --- 0.22786 0.23242 0.24990 0.25198 0.25922 Eigenvalues --- 0.27679 0.28320 0.28454 0.28999 0.31061 Eigenvalues --- 0.32000 0.32285 0.33000 0.33360 0.33364 Eigenvalues --- 0.33724 0.34125 0.34140 0.34326 0.34530 Eigenvalues --- 0.34615 0.34813 0.34847 0.35015 0.35095 Eigenvalues --- 0.35204 0.35383 0.37506 0.38197 0.39411 Eigenvalues --- 0.40282 0.41353 0.42136 0.42165 0.42200 Eigenvalues --- 0.42529 0.43420 0.43503 0.43524 0.45974 Eigenvalues --- 0.46341 0.46777 0.47751 0.52797 0.52906 Eigenvalues --- 0.53352 RFO step: Lambda=-3.80832436D-04 EMin= 3.68971388D-03 Quartic linear search produced a step of -0.23587. Iteration 1 RMS(Cart)= 0.01890440 RMS(Int)= 0.00021431 Iteration 2 RMS(Cart)= 0.00045326 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91362 0.00001 0.00001 -0.00001 0.00000 2.91362 R2 2.89879 0.00004 0.00004 0.00008 0.00011 2.89890 R3 2.07124 0.00000 -0.00001 0.00001 0.00000 2.07125 R4 2.67048 0.00007 -0.00002 0.00014 0.00012 2.67060 R5 2.90435 -0.00000 0.00000 -0.00002 -0.00002 2.90433 R6 2.06779 -0.00001 0.00001 -0.00003 -0.00002 2.06776 R7 2.67171 0.00006 -0.00005 0.00015 0.00010 2.67181 R8 2.66221 -0.00009 0.00005 -0.00021 -0.00016 2.66205 R9 2.68731 0.00007 -0.00004 0.00016 0.00012 2.68743 R10 2.07096 0.00001 -0.00001 0.00003 0.00002 2.07098 R11 2.70379 0.00003 -0.00002 0.00009 0.00006 2.70386 R12 2.89798 -0.00001 0.00006 -0.00006 -0.00000 2.89798 R13 2.88487 0.00002 0.00003 0.00002 0.00005 2.88491 R14 2.07808 0.00000 -0.00002 0.00002 0.00001 2.07809 R15 2.08437 0.00002 -0.00003 0.00007 0.00004 2.08441 R16 2.70888 -0.00023 0.00014 -0.00055 -0.00041 2.70846 R17 2.69259 0.00021 -0.00032 0.00070 0.00038 2.69297 R18 2.66573 0.00013 -0.00025 0.00047 0.00022 2.66595 R19 2.84109 -0.00057 0.00062 -0.00193 -0.00131 2.83979 R20 2.09083 0.00002 -0.00003 0.00008 0.00005 2.09088 R21 2.68832 -0.00021 0.00010 -0.00047 -0.00037 2.68795 R22 2.08441 0.00003 -0.00003 0.00010 0.00006 2.08447 R23 2.06458 0.00002 -0.00002 0.00005 0.00003 2.06461 R24 2.63288 -0.00019 0.00095 -0.00136 -0.00041 2.63247 R25 2.64722 0.00171 0.00028 0.00243 0.00272 2.64994 R26 2.64222 -0.00003 -0.00103 0.00094 -0.00009 2.64213 R27 2.05483 0.00021 -0.00007 0.00052 0.00045 2.05528 R28 2.64681 -0.00220 -0.00259 -0.00071 -0.00330 2.64351 R29 2.04288 0.00238 0.00132 0.00352 0.00484 2.04772 R30 2.64688 0.00456 -0.00430 0.01196 0.00766 2.65454 R31 2.56804 0.00377 0.01460 -0.00530 0.00931 2.57734 R32 2.62455 -0.00179 0.00072 -0.00333 -0.00262 2.62193 R33 2.04989 0.00026 0.00051 0.00001 0.00052 2.05041 R34 2.05072 0.00016 -0.00028 0.00064 0.00035 2.05107 R35 2.67845 0.00161 0.00715 -0.00291 0.00424 2.68268 R36 2.06290 0.00004 -0.00089 0.00104 0.00015 2.06304 R37 2.07332 0.00058 -0.00079 0.00195 0.00116 2.07448 R38 2.07329 0.00057 -0.00079 0.00193 0.00114 2.07443 R39 1.83325 -0.00000 0.00001 -0.00001 -0.00000 1.83324 R40 1.83739 -0.00000 0.00000 -0.00001 -0.00000 1.83738 R41 1.83851 0.00004 -0.00001 0.00007 0.00005 1.83856 A1 1.91812 -0.00002 0.00004 -0.00010 -0.00005 1.91807 A2 1.89454 -0.00001 -0.00003 -0.00004 -0.00007 1.89446 A3 1.96981 0.00001 0.00005 -0.00004 0.00000 1.96982 A4 1.89421 0.00001 -0.00013 0.00024 0.00011 1.89432 A5 1.92933 0.00001 0.00011 -0.00011 0.00000 1.92933 A6 1.85513 -0.00000 -0.00005 0.00006 0.00002 1.85515 A7 1.92526 0.00001 -0.00002 0.00003 0.00002 1.92527 A8 1.89472 -0.00000 0.00003 -0.00005 -0.00002 1.89470 A9 1.97507 0.00000 -0.00001 0.00005 0.00004 1.97510 A10 1.88220 -0.00000 0.00003 -0.00001 0.00002 1.88221 A11 1.92330 -0.00001 0.00002 -0.00009 -0.00007 1.92323 A12 1.85970 0.00000 -0.00004 0.00007 0.00003 1.85972 A13 1.97416 0.00001 -0.00003 0.00010 0.00008 1.97424 A14 1.84902 -0.00001 -0.00000 -0.00003 -0.00003 1.84899 A15 1.92341 -0.00000 0.00001 -0.00002 -0.00000 1.92340 A16 1.95916 -0.00000 -0.00004 -0.00000 -0.00005 1.95912 A17 1.83040 -0.00000 0.00002 0.00003 0.00005 1.83045 A18 1.92928 -0.00000 0.00004 -0.00009 -0.00005 1.92923 A19 2.00508 0.00002 -0.00000 0.00007 0.00007 2.00515 A20 1.95300 -0.00001 -0.00002 0.00010 0.00008 1.95308 A21 1.87011 0.00000 -0.00005 0.00009 0.00004 1.87015 A22 1.91836 -0.00001 0.00005 -0.00017 -0.00012 1.91824 A23 1.90377 0.00001 0.00011 -0.00017 -0.00006 1.90371 A24 1.90571 0.00000 -0.00005 0.00009 0.00004 1.90575 A25 1.91236 0.00000 -0.00004 0.00005 0.00001 1.91238 A26 1.97606 -0.00000 -0.00002 0.00014 0.00012 1.97618 A27 1.90861 0.00001 0.00002 -0.00001 0.00001 1.90862 A28 1.84939 -0.00003 0.00011 -0.00025 -0.00014 1.84925 A29 1.90311 -0.00002 0.00005 -0.00021 -0.00016 1.90295 A30 1.92161 0.00003 -0.00009 0.00018 0.00009 1.92170 A31 1.90357 0.00001 -0.00007 0.00015 0.00008 1.90366 A32 1.96932 -0.00003 -0.00018 0.00012 -0.00006 1.96927 A33 1.93317 -0.00003 0.00021 -0.00061 -0.00040 1.93277 A34 1.89366 0.00000 -0.00046 0.00028 -0.00017 1.89349 A35 1.88504 -0.00000 0.00023 -0.00010 0.00013 1.88516 A36 1.90479 -0.00004 -0.00034 0.00008 -0.00026 1.90453 A37 1.90631 0.00003 0.00018 0.00014 0.00033 1.90664 A38 1.94105 0.00004 0.00019 0.00019 0.00038 1.94143 A39 1.96323 -0.00004 -0.00020 0.00005 -0.00014 1.96308 A40 1.95189 0.00004 -0.00009 0.00023 0.00013 1.95203 A41 1.90111 -0.00003 0.00010 -0.00028 -0.00018 1.90093 A42 1.92829 -0.00000 0.00002 0.00002 0.00004 1.92833 A43 1.92455 0.00001 -0.00004 0.00015 0.00011 1.92466 A44 1.85737 -0.00002 -0.00002 -0.00003 -0.00005 1.85732 A45 1.89988 0.00000 0.00003 -0.00009 -0.00006 1.89983 A46 2.11213 -0.00021 -0.00094 0.00036 -0.00058 2.11155 A47 2.09486 0.00017 -0.00084 0.00136 0.00052 2.09538 A48 2.07597 0.00004 0.00178 -0.00172 0.00007 2.07604 A49 2.11570 0.00042 -0.00285 0.00380 0.00095 2.11665 A50 2.08790 0.00018 0.00097 0.00032 0.00129 2.08919 A51 2.07958 -0.00061 0.00188 -0.00412 -0.00224 2.07734 A52 2.07974 0.00062 -0.00061 0.00227 0.00166 2.08139 A53 2.08198 0.00083 0.00314 0.00123 0.00437 2.08635 A54 2.12147 -0.00146 -0.00254 -0.00350 -0.00603 2.11544 A55 2.09510 -0.00101 0.00534 -0.00862 -0.00329 2.09181 A56 2.19839 -0.00758 -0.01236 -0.00940 -0.02175 2.17664 A57 1.98970 0.00859 0.00702 0.01802 0.02504 2.01474 A58 2.09425 0.00064 -0.00382 0.00648 0.00265 2.09691 A59 2.07353 -0.00098 0.00461 -0.00885 -0.00424 2.06930 A60 2.11540 0.00034 -0.00080 0.00237 0.00158 2.11698 A61 2.10561 -0.00072 0.00014 -0.00220 -0.00205 2.10357 A62 2.07955 0.00034 0.00028 0.00063 0.00091 2.08045 A63 2.09799 0.00038 -0.00042 0.00157 0.00114 2.09914 A64 2.07916 -0.00531 -0.01810 0.00398 -0.01412 2.06505 A65 1.83348 0.00302 -0.00548 0.02093 0.01546 1.84894 A66 1.94859 -0.00039 -0.00253 -0.00024 -0.00278 1.94582 A67 1.94853 -0.00038 -0.00252 -0.00021 -0.00273 1.94580 A68 1.90849 -0.00055 0.00371 -0.00451 -0.00078 1.90771 A69 1.90855 -0.00056 0.00370 -0.00453 -0.00082 1.90773 A70 1.91417 -0.00100 0.00293 -0.01045 -0.00753 1.90664 A71 1.88407 -0.00002 0.00005 -0.00014 -0.00009 1.88398 A72 1.85083 -0.00002 0.00005 -0.00016 -0.00011 1.85072 A73 1.84731 -0.00003 0.00021 -0.00036 -0.00015 1.84715 D1 -0.87683 0.00000 0.00003 -0.00000 0.00002 -0.87680 D2 1.18200 0.00000 0.00007 -0.00003 0.00004 1.18204 D3 -3.04050 0.00001 0.00002 0.00006 0.00008 -3.04042 D4 1.19232 0.00000 -0.00013 0.00021 0.00008 1.19240 D5 -3.03204 0.00001 -0.00009 0.00018 0.00010 -3.03195 D6 -0.97136 0.00001 -0.00013 0.00027 0.00014 -0.97122 D7 -3.03915 0.00000 -0.00018 0.00023 0.00006 -3.03909 D8 -0.98033 0.00000 -0.00014 0.00021 0.00008 -0.98025 D9 1.08035 0.00001 -0.00018 0.00030 0.00012 1.08047 D10 0.86098 0.00000 -0.00006 -0.00014 -0.00020 0.86078 D11 2.98679 -0.00001 0.00000 -0.00032 -0.00032 2.98647 D12 -1.24693 -0.00001 -0.00001 -0.00028 -0.00029 -1.24722 D13 -1.20836 0.00001 0.00004 -0.00018 -0.00015 -1.20851 D14 0.91744 -0.00000 0.00010 -0.00036 -0.00026 0.91718 D15 2.96691 -0.00000 0.00008 -0.00032 -0.00024 2.96667 D16 3.04670 0.00000 0.00011 -0.00034 -0.00023 3.04647 D17 -1.11068 -0.00001 0.00017 -0.00052 -0.00035 -1.11103 D18 0.93879 -0.00001 0.00016 -0.00048 -0.00032 0.93846 D19 1.30092 0.00003 -0.00016 0.00126 0.00110 1.30202 D20 -0.85522 0.00004 -0.00033 0.00150 0.00117 -0.85406 D21 -2.90751 0.00002 -0.00020 0.00123 0.00103 -2.90648 D22 0.95273 0.00000 0.00002 0.00008 0.00010 0.95283 D23 -1.20053 0.00000 0.00009 0.00003 0.00013 -1.20040 D24 2.99527 0.00001 0.00004 0.00017 0.00020 2.99547 D25 -1.11378 0.00000 -0.00002 0.00013 0.00011 -1.11367 D26 3.01614 0.00000 0.00005 0.00009 0.00014 3.01628 D27 0.92876 0.00001 -0.00000 0.00022 0.00021 0.92897 D28 -3.13719 0.00000 0.00001 0.00010 0.00011 -3.13708 D29 0.99274 0.00000 0.00008 0.00005 0.00013 0.99288 D30 -1.09465 0.00001 0.00002 0.00019 0.00021 -1.09444 D31 1.26120 0.00000 -0.00001 0.00014 0.00013 1.26133 D32 -0.90355 0.00000 0.00000 0.00013 0.00014 -0.90341 D33 -2.94102 0.00001 -0.00001 0.00015 0.00014 -2.94088 D34 -0.99514 0.00001 -0.00010 0.00022 0.00012 -0.99502 D35 1.09608 0.00001 -0.00016 0.00026 0.00010 1.09619 D36 -3.09167 0.00001 -0.00012 0.00017 0.00005 -3.09162 D37 -2.95739 -0.00001 0.00010 -0.00053 -0.00043 -2.95782 D38 1.16312 -0.00002 0.00016 -0.00064 -0.00048 1.16264 D39 -0.87386 -0.00001 0.00014 -0.00062 -0.00048 -0.87434 D40 0.93845 -0.00002 0.00008 -0.00044 -0.00036 0.93809 D41 3.02444 -0.00001 0.00017 -0.00053 -0.00036 3.02408 D42 -1.18200 -0.00001 0.00012 -0.00050 -0.00039 -1.18239 D43 -0.87475 0.00002 0.00002 0.00035 0.00037 -0.87438 D44 -3.00363 0.00001 -0.00002 0.00042 0.00039 -3.00324 D45 1.19175 -0.00000 0.00008 0.00025 0.00033 1.19208 D46 -2.94084 0.00001 0.00002 0.00028 0.00031 -2.94053 D47 1.21347 0.00001 -0.00002 0.00035 0.00033 1.21380 D48 -0.87434 -0.00001 0.00009 0.00018 0.00027 -0.87407 D49 1.25298 0.00000 0.00004 0.00027 0.00030 1.25328 D50 -0.87591 0.00000 -0.00001 0.00033 0.00033 -0.87558 D51 -2.96371 -0.00001 0.00010 0.00017 0.00027 -2.96345 D52 -1.24106 0.00001 -0.00007 -0.00022 -0.00029 -1.24134 D53 2.91048 -0.00001 -0.00002 -0.00037 -0.00039 2.91009 D54 0.82440 0.00000 -0.00014 -0.00010 -0.00023 0.82417 D55 0.87627 0.00000 -0.00005 -0.00014 -0.00020 0.87607 D56 -1.25537 -0.00002 -0.00001 -0.00029 -0.00030 -1.25567 D57 2.94173 0.00000 -0.00013 -0.00002 -0.00014 2.94159 D58 2.96152 0.00001 -0.00007 -0.00010 -0.00017 2.96135 D59 0.82988 -0.00001 -0.00002 -0.00025 -0.00028 0.82960 D60 -1.25620 0.00001 -0.00014 0.00002 -0.00012 -1.25632 D61 3.12758 0.00002 -0.00006 0.00037 0.00031 3.12789 D62 0.98476 0.00002 -0.00005 0.00025 0.00020 0.98495 D63 -1.10277 0.00002 -0.00001 0.00030 0.00028 -1.10249 D64 -1.05829 -0.00003 -0.00037 -0.00013 -0.00050 -1.05879 D65 3.13451 0.00004 0.00021 -0.00004 0.00017 3.13468 D66 1.02858 -0.00001 0.00012 -0.00037 -0.00026 1.02832 D67 1.03928 0.00001 0.00040 0.00010 0.00050 1.03978 D68 3.12299 -0.00003 -0.00025 0.00013 -0.00012 3.12287 D69 -1.03477 0.00002 -0.00012 0.00050 0.00038 -1.03439 D70 -1.89810 -0.00005 0.00018 -0.00140 -0.00123 -1.89933 D71 1.22063 -0.00005 0.00043 -0.00129 -0.00085 1.21977 D72 2.27704 0.00001 0.00040 -0.00088 -0.00048 2.27656 D73 -0.88741 0.00002 0.00066 -0.00077 -0.00011 -0.88752 D74 0.17277 -0.00003 0.00028 -0.00123 -0.00095 0.17182 D75 -2.99169 -0.00002 0.00054 -0.00112 -0.00058 -2.99227 D76 -0.97160 -0.00002 -0.00000 -0.00030 -0.00031 -0.97191 D77 1.14656 -0.00002 0.00003 -0.00040 -0.00037 1.14619 D78 -3.07883 -0.00002 0.00004 -0.00044 -0.00041 -3.07923 D79 3.11929 -0.00000 0.00015 -0.00005 0.00010 3.11938 D80 -0.02254 0.00000 0.00014 -0.00002 0.00012 -0.02242 D81 0.00032 -0.00001 -0.00007 -0.00020 -0.00028 0.00004 D82 -3.14151 -0.00000 -0.00008 -0.00017 -0.00025 3.14142 D83 -3.12057 0.00001 -0.00013 0.00010 -0.00003 -3.12059 D84 0.02964 0.00000 -0.00008 -0.00005 -0.00013 0.02951 D85 -0.00137 0.00000 0.00009 0.00024 0.00033 -0.00104 D86 -3.13435 0.00000 0.00014 0.00009 0.00023 -3.13412 D87 0.00014 -0.00000 0.00003 -0.00005 -0.00003 0.00011 D88 3.13980 -0.00000 0.00005 -0.00008 -0.00002 3.13978 D89 -3.14123 -0.00000 0.00004 -0.00009 -0.00005 -3.14128 D90 -0.00156 -0.00000 0.00006 -0.00011 -0.00005 -0.00160 D91 0.00044 0.00001 0.00001 0.00027 0.00028 0.00072 D92 3.14047 0.00000 -0.00004 -0.00004 -0.00008 3.14039 D93 -3.13918 0.00000 -0.00002 0.00029 0.00026 -3.13892 D94 0.00085 0.00000 -0.00008 -0.00002 -0.00010 0.00076 D95 -0.00149 -0.00001 0.00001 -0.00024 -0.00023 -0.00172 D96 3.13952 -0.00001 -0.00000 -0.00024 -0.00025 3.13928 D97 3.14149 0.00001 0.00007 0.00005 0.00013 -3.14156 D98 -0.00069 0.00001 0.00006 0.00005 0.00012 -0.00057 D99 0.00301 0.00001 -0.00020 0.00054 0.00033 0.00334 D100 -3.14007 0.00000 -0.00025 0.00022 -0.00003 -3.14010 D101 0.00196 0.00000 -0.00006 -0.00002 -0.00007 0.00188 D102 3.13485 0.00000 -0.00011 0.00013 0.00003 3.13487 D103 -3.13904 0.00000 -0.00005 -0.00001 -0.00006 -3.13910 D104 -0.00615 0.00000 -0.00010 0.00014 0.00004 -0.00611 D105 3.13917 0.00000 0.00052 0.00294 0.00346 -3.14056 D106 -1.07732 0.00094 0.00046 0.00991 0.01035 -1.06697 D107 1.07243 -0.00093 0.00060 -0.00402 -0.00340 1.06903 Item Value Threshold Converged? Maximum Force 0.008587 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.149572 0.001800 NO RMS Displacement 0.019181 0.001200 NO Predicted change in Energy=-3.219012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000589 0.008550 -0.000300 2 6 0 -0.012160 0.020366 1.541434 3 6 0 1.425144 0.027954 2.085652 4 8 0 2.205658 1.081876 1.571381 5 6 0 2.303536 1.117880 0.144368 6 6 0 0.923285 1.115566 -0.523964 7 1 0 1.051373 0.999910 -1.613404 8 8 0 0.246282 2.351089 -0.260573 9 6 0 0.993054 3.490724 -0.678130 10 8 0 2.227330 3.555831 0.001993 11 6 0 3.034249 2.406546 -0.224410 12 1 0 3.337490 2.355058 -1.283712 13 1 0 3.927257 2.529780 0.392848 14 6 0 0.193708 4.724539 -0.366674 15 6 0 -0.390587 5.476139 -1.383663 16 6 0 -1.157404 6.610136 -1.099280 17 6 0 -1.339871 6.995511 0.233041 18 6 0 -0.753485 6.244026 1.264865 19 6 0 0.003567 5.120627 0.965007 20 1 0 0.462759 4.542048 1.760269 21 1 0 -0.906749 6.563045 2.290549 22 8 0 -2.062937 8.079482 0.635940 23 6 0 -2.684064 8.881581 -0.357109 24 1 0 -3.199015 9.679694 0.181114 25 1 0 -1.944729 9.321884 -1.038732 26 1 0 -3.415313 8.306038 -0.939396 27 1 0 -1.597595 7.175088 -1.912461 28 1 0 -0.250925 5.180108 -2.420844 29 1 0 1.179914 3.397968 -1.764733 30 1 0 2.879848 0.252331 -0.213371 31 8 0 1.968694 -1.247934 1.770833 32 1 0 2.810857 -1.338967 2.243683 33 1 0 1.418400 0.186025 3.170088 34 1 0 -0.503326 0.938034 1.878989 35 8 0 -0.740002 -1.055167 2.100436 36 1 0 -0.199311 -1.850000 1.954607 37 1 0 0.388199 -0.958792 -0.338582 38 8 0 -1.292111 0.134434 -0.560051 39 1 0 -1.542315 1.067343 -0.443176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541823 0.000000 3 C 2.526714 1.536904 0.000000 4 O 2.913716 2.458947 1.408697 0.000000 5 C 2.561354 2.918695 2.393343 1.430819 0.000000 6 C 1.534032 2.518014 2.871386 2.456845 1.533547 7 H 2.165992 3.470391 3.842839 3.388502 2.161386 8 O 2.369847 2.957413 3.505915 2.967510 2.432504 9 C 3.684062 4.240319 4.451513 3.511874 2.832712 10 O 4.188894 4.459228 4.175051 2.929830 2.443293 11 C 3.874384 4.253548 3.685553 2.380373 1.526630 12 H 4.277385 4.965118 4.519413 3.324694 2.153853 13 H 4.683924 4.809930 3.922409 2.539541 2.166028 14 C 4.734188 5.080601 5.439508 4.590533 4.209576 15 C 5.653346 6.202005 6.709377 5.897654 5.346737 16 C 6.791680 7.190969 7.754899 7.000305 6.609814 17 C 7.117988 7.219928 7.721679 7.023746 6.915839 18 C 6.406922 6.273755 6.637745 5.958042 6.072747 19 C 5.202419 5.132756 5.404816 4.639871 4.688847 20 H 4.885376 4.551818 4.626997 3.878938 4.210050 21 H 7.002179 6.645909 6.941694 6.344090 6.675465 22 O 8.354521 8.365104 8.893563 8.249996 8.232353 23 C 9.276801 9.447998 10.061778 9.405522 9.241357 24 H 10.187927 10.262024 10.870427 10.250161 10.177626 25 H 9.570591 9.844304 10.367977 9.588333 9.314138 26 H 9.021671 9.294532 10.055228 9.491461 9.249291 27 H 7.587230 8.101423 8.729455 7.983052 7.492606 28 H 5.715480 6.509962 7.047156 6.226409 5.441257 29 H 3.999371 4.874421 5.122753 4.188805 3.178993 30 H 2.898577 3.390702 2.729837 2.080388 1.099676 31 O 2.931508 2.363259 1.422128 2.350308 2.890429 32 H 3.841288 3.210976 1.952857 2.584326 3.271177 33 H 3.477986 2.174042 1.095917 1.994540 3.287370 34 H 2.156018 1.094213 2.142417 2.730185 3.304502 35 O 2.468060 1.413863 2.420997 3.677468 4.220363 36 H 2.704692 1.924579 2.486512 3.811383 4.283634 37 H 1.096057 2.157197 2.815286 3.333984 2.866064 38 O 1.413223 2.463235 3.794016 4.204170 3.793686 39 H 1.922005 2.715919 4.034986 4.255109 3.890801 6 7 8 9 10 6 C 0.000000 7 H 1.103023 0.000000 8 O 1.433257 2.074610 0.000000 9 C 2.381178 2.661257 1.425058 0.000000 10 O 2.816391 3.244243 2.333430 1.410760 0.000000 11 C 2.492494 2.799951 2.788753 2.355373 1.422404 12 H 2.818145 2.677958 3.256133 2.674481 2.080227 13 H 3.444473 3.825737 3.742789 3.268021 2.023685 14 C 3.685337 4.020297 2.376402 1.502750 2.374323 15 C 4.634645 4.708360 3.381252 2.520736 3.530030 16 C 5.903436 6.051252 4.562154 3.812161 4.690203 17 C 6.345762 6.713765 4.932565 4.307703 4.960817 18 C 5.684415 6.248415 4.299006 3.795563 4.207909 19 C 4.370747 4.972565 3.038305 2.517055 2.884632 20 H 4.143741 4.926954 2.988472 2.707819 2.679155 21 H 6.398870 7.072733 5.057497 4.675624 4.909508 22 O 7.665444 8.054738 6.241050 5.667677 6.266713 23 C 8.564566 8.812065 7.158461 6.533421 7.253575 24 H 9.530728 9.829788 8.110093 7.524300 8.184070 25 H 8.708280 8.863527 7.348336 6.539344 7.192812 26 H 8.408264 8.589823 7.023495 6.533697 7.435731 27 H 6.708246 6.726016 5.422138 4.670072 5.603053 28 H 4.636531 4.452190 3.594069 2.727371 3.827553 29 H 2.610503 2.406264 2.056726 1.106448 2.059932 30 H 2.160967 2.421216 3.367890 3.776663 3.374207 31 O 3.456169 4.165013 4.477307 5.422561 5.125606 32 H 4.153015 4.841823 5.144401 5.930204 5.415231 33 H 3.841251 4.866098 4.222654 5.090259 4.695401 34 H 2.800165 3.823313 2.671397 3.910785 4.222850 35 O 3.790262 4.607057 4.260247 5.602592 5.871101 36 H 4.024689 4.734649 4.770191 6.072591 6.238934 37 H 2.150266 2.429297 3.313840 4.503258 4.886739 38 O 2.423201 2.711184 2.714756 4.062093 4.940477 39 H 2.467395 2.846260 2.209168 3.515120 4.538829 11 12 13 14 15 11 C 0.000000 12 H 1.103054 0.000000 13 H 1.092547 1.785835 0.000000 14 C 3.669060 4.042124 4.396957 0.000000 15 C 4.742970 4.863095 5.520942 1.393043 0.000000 16 C 6.000460 6.192235 6.688014 2.432631 1.398153 17 C 6.356162 6.761069 6.907310 2.805145 2.413165 18 C 5.593846 6.193173 6.038657 2.422382 2.781375 19 C 4.238629 4.880589 4.736581 1.402289 2.407903 20 H 3.887400 4.723645 4.233416 2.151645 3.388958 21 H 6.255634 6.963911 6.575417 3.413494 3.866215 22 O 7.674875 8.100537 8.169499 4.165732 3.694989 23 C 8.639606 8.928225 9.198770 5.055953 4.232125 24 H 9.587320 9.925820 10.097022 6.030273 5.292038 25 H 8.560096 8.746343 9.091882 5.114700 4.162222 26 H 8.769952 9.007389 9.436809 5.116657 4.165893 27 H 6.858753 6.926982 7.577422 3.406379 2.150099 28 H 4.827975 4.706453 5.691951 2.150548 1.087605 29 H 2.606544 2.444213 3.599556 2.164940 2.632581 30 H 2.159769 2.403441 2.579020 5.219147 6.273236 31 O 4.297862 4.917865 4.472799 6.587104 7.792958 32 H 4.491130 5.134752 4.431608 7.101376 8.357784 33 H 4.366268 5.312622 4.415951 5.882743 7.210714 34 H 4.369811 5.173249 4.936836 4.457183 5.590349 35 O 5.624352 6.301432 6.127889 6.353224 7.410735 36 H 5.772539 6.377946 6.216923 6.983364 8.053132 37 H 4.282536 4.535768 5.022954 5.686727 6.565595 38 O 4.898218 5.185370 5.821298 4.828470 5.479497 39 H 4.773495 5.116367 5.723101 4.049038 4.652792 16 17 18 19 20 16 C 0.000000 17 C 1.398887 0.000000 18 C 2.426184 1.404721 0.000000 19 C 2.797816 2.419875 1.387468 0.000000 20 H 3.883161 3.406081 2.149745 1.085381 0.000000 21 H 3.399409 2.146616 1.085030 2.160163 2.498235 22 O 2.447438 1.363871 2.340750 3.624024 4.489621 23 C 2.835660 2.390061 3.648922 4.807923 5.763448 24 H 3.902533 3.265570 4.354187 5.626376 6.503670 25 H 2.824380 2.719424 4.024777 5.045928 6.039639 26 H 2.828391 2.720211 4.024424 5.046022 6.041130 27 H 1.083606 2.168374 3.416840 3.881283 4.966579 28 H 2.147841 3.394790 3.868972 3.395923 4.289310 29 H 4.027892 4.825219 4.584380 3.435525 3.774768 30 H 7.583266 7.967169 7.161473 5.775973 5.304643 31 O 8.930806 9.014754 7.987222 6.713393 5.982628 32 H 9.492668 9.525479 8.435899 7.158369 6.350873 33 H 8.132126 7.912232 6.711657 5.586988 4.677155 34 H 6.439771 6.332613 5.347268 4.311193 3.733140 35 O 8.316808 8.286159 7.346876 6.323174 5.735082 36 H 9.045334 9.083377 8.142242 7.043444 6.429182 37 H 7.762488 8.159897 7.466932 6.229496 5.888122 38 O 6.499510 6.906928 6.399027 5.372775 5.281147 39 H 5.594746 5.970044 5.507967 4.560903 4.577015 21 22 23 24 25 21 H 0.000000 22 O 2.524695 0.000000 23 C 3.942658 1.419615 0.000000 24 H 4.406552 2.014502 1.091716 0.000000 25 H 4.446651 2.088555 1.097767 1.785858 0.000000 26 H 4.445611 2.088523 1.097740 1.785849 1.790092 27 H 4.303156 2.743869 2.551794 3.636021 2.343637 28 H 4.953771 4.586250 4.886724 5.975592 4.683323 29 H 5.551323 6.180282 6.854323 7.900723 6.736709 30 H 7.773868 9.296060 10.268482 11.224231 10.306044 31 O 8.339644 10.224613 11.348276 12.192024 11.615919 32 H 8.732959 10.725945 11.891925 12.719420 12.126153 33 H 6.844435 8.991567 10.241290 10.971975 10.606070 34 H 5.654456 7.414704 8.535554 9.304092 8.993313 35 O 7.622408 9.345412 10.419111 11.178899 10.908205 36 H 8.449417 10.188552 11.255436 12.044805 11.696903 37 H 8.072623 9.415315 10.308835 11.239020 10.565276 38 O 7.042830 8.071453 8.859531 9.762048 9.223030 39 H 6.170894 7.113763 7.897677 8.792438 8.285775 26 27 28 29 30 26 H 0.000000 27 H 2.351595 0.000000 28 H 4.688228 2.460065 0.000000 29 H 6.773953 4.690737 2.377773 0.000000 30 H 10.247846 8.417777 6.241607 3.897632 0.000000 31 O 11.296514 9.860647 7.988528 5.891248 2.649162 32 H 11.913157 10.449743 8.580831 6.416068 2.928157 33 H 10.304720 9.152898 7.680237 5.892870 3.686193 34 H 8.408950 7.380607 6.045450 4.707578 4.036586 35 O 10.199511 9.196517 7.717502 6.201293 4.490720 36 H 11.039158 9.917743 8.280679 6.578520 4.312905 37 H 10.033182 8.519418 6.513861 4.652105 2.773232 38 O 8.451449 7.175872 5.477722 4.267648 4.187998 39 H 7.493534 6.282229 4.742752 3.819536 4.502508 31 32 33 34 35 31 O 0.000000 32 H 0.970110 0.000000 33 H 2.077734 2.263352 0.000000 34 H 3.301672 4.037518 2.434232 0.000000 35 O 2.735477 3.565062 2.709873 2.019383 0.000000 36 H 2.257544 3.066894 2.870502 2.805579 0.972302 37 H 2.651641 3.561166 3.831799 3.051293 2.689040 38 O 4.239907 5.183261 4.611233 2.686424 2.966171 39 H 4.752844 5.653287 4.753760 2.547287 3.408625 36 37 38 39 36 H 0.000000 37 H 2.529453 0.000000 38 O 3.384626 2.016837 0.000000 39 H 4.007981 2.800544 0.972924 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.670977 -0.968362 1.045197 2 6 0 -2.888837 -1.379866 -0.424639 3 6 0 -3.425277 -0.190974 -1.237561 4 8 0 -2.612865 0.955881 -1.141959 5 6 0 -2.395311 1.430312 0.190268 6 6 0 -1.853529 0.328172 1.108703 7 1 0 -1.838406 0.700324 2.146940 8 8 0 -0.520751 -0.026914 0.719033 9 6 0 0.368040 1.086980 0.710143 10 8 0 -0.069949 2.068300 -0.203872 11 6 0 -1.369385 2.557597 0.104813 12 1 0 -1.355044 3.101524 1.064326 13 1 0 -1.633983 3.255739 -0.692835 14 6 0 1.731244 0.605668 0.299936 15 6 0 2.774993 0.538669 1.220082 16 6 0 4.038514 0.067059 0.851390 17 6 0 4.256381 -0.344792 -0.467624 18 6 0 3.209829 -0.279715 -1.402362 19 6 0 1.961688 0.189836 -1.019303 20 1 0 1.153325 0.246863 -1.741349 21 1 0 3.402546 -0.602460 -2.420195 22 8 0 5.441200 -0.820766 -0.946995 23 6 0 6.540376 -0.914205 -0.053470 24 1 0 7.370696 -1.311846 -0.640235 25 1 0 6.817542 0.069493 0.347292 26 1 0 6.324872 -1.596412 0.779106 27 1 0 4.830739 0.028552 1.589698 28 1 0 2.609870 0.858175 2.246501 29 1 0 0.385278 1.519056 1.728593 30 1 0 -3.335613 1.818843 0.607598 31 8 0 -4.745192 0.043040 -0.762684 32 1 0 -5.172013 0.673012 -1.364409 33 1 0 -3.438944 -0.437902 -2.305210 34 1 0 -1.924094 -1.670003 -0.851716 35 8 0 -3.745113 -2.495674 -0.568763 36 1 0 -4.639835 -2.176160 -0.361991 37 1 0 -3.649186 -0.786404 1.504913 38 8 0 -2.054201 -1.981598 1.813402 39 1 0 -1.119268 -1.986827 1.544228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6760798 0.1451948 0.1372091 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1614906481 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.25D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003250 -0.000219 0.000083 Ang= -0.37 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) = -1070.83399940 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000024955 -0.000046537 0.000000434 2 6 0.000015557 0.000011723 -0.000014471 3 6 -0.000002845 0.000105914 -0.000013986 4 8 0.000003181 -0.000058824 0.000042361 5 6 0.000001037 -0.000019220 -0.000030523 6 6 -0.000053464 0.000131012 0.000026435 7 1 0.000020714 -0.000016655 -0.000007574 8 8 -0.000008546 -0.000190225 0.000052866 9 6 -0.000128972 0.000325168 -0.000126739 10 8 0.000113091 -0.000073229 0.000044369 11 6 -0.000071595 0.000107486 0.000019951 12 1 0.000008744 -0.000017102 -0.000010531 13 1 0.000014807 -0.000006696 -0.000008913 14 6 0.000021278 -0.000115779 -0.001091010 15 6 0.000273066 -0.000336910 0.000193100 16 6 0.000267582 -0.000378722 0.000232639 17 6 -0.000264289 0.000412456 0.000415824 18 6 0.001004093 -0.001507990 -0.000438730 19 6 -0.000702538 0.001051908 0.000819094 20 1 -0.000041630 0.000054462 -0.000017082 21 1 -0.000175273 0.000280274 0.000188347 22 8 -0.000454426 0.000658400 -0.000285435 23 6 0.000328296 -0.000397951 0.000612654 24 1 0.000095672 -0.000152399 -0.000037567 25 1 -0.000026973 0.000132795 -0.000207073 26 1 -0.000108132 0.000027503 -0.000221990 27 1 -0.000063189 0.000071122 -0.000072598 28 1 -0.000032522 0.000034677 -0.000106385 29 1 -0.000015293 -0.000035637 0.000029872 30 1 0.000003370 0.000006629 0.000005894 31 8 0.000002283 -0.000052768 0.000004991 32 1 0.000009315 0.000010941 -0.000009171 33 1 -0.000010091 -0.000008334 0.000004642 34 1 -0.000004312 -0.000005153 0.000001202 35 8 -0.000012378 -0.000018247 0.000008071 36 1 0.000005309 -0.000000159 0.000001655 37 1 -0.000003968 0.000005008 -0.000006232 38 8 -0.000046088 -0.000012870 0.000031433 39 1 0.000014173 0.000023931 -0.000029823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507990 RMS 0.000289774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960699 RMS 0.000129585 Search for a local minimum. Step number 4 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.48D-04 DEPred=-3.22D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 8.4853D-01 1.3697D-01 Trust test= 1.08D+00 RLast= 4.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00511 0.00654 0.00688 Eigenvalues --- 0.01105 0.01401 0.01510 0.01515 0.01518 Eigenvalues --- 0.01534 0.01821 0.02113 0.02131 0.02137 Eigenvalues --- 0.02140 0.02143 0.02147 0.02154 0.02311 Eigenvalues --- 0.03048 0.03142 0.03830 0.04365 0.04605 Eigenvalues --- 0.04829 0.04887 0.05250 0.05295 0.05713 Eigenvalues --- 0.06177 0.06342 0.06615 0.06946 0.07017 Eigenvalues --- 0.07088 0.07266 0.08543 0.09129 0.09799 Eigenvalues --- 0.09926 0.10114 0.10255 0.11296 0.11559 Eigenvalues --- 0.11876 0.12738 0.15007 0.15154 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16071 0.16739 0.16973 0.17783 Eigenvalues --- 0.18717 0.19294 0.19819 0.20869 0.21859 Eigenvalues --- 0.22469 0.23283 0.24992 0.25346 0.25922 Eigenvalues --- 0.27679 0.28320 0.28454 0.28999 0.30577 Eigenvalues --- 0.31744 0.32499 0.33002 0.33359 0.33363 Eigenvalues --- 0.33724 0.34125 0.34140 0.34326 0.34530 Eigenvalues --- 0.34743 0.34778 0.34813 0.35075 0.35143 Eigenvalues --- 0.35309 0.35546 0.36830 0.38196 0.39411 Eigenvalues --- 0.40272 0.41342 0.42130 0.42164 0.42230 Eigenvalues --- 0.42527 0.43419 0.43486 0.43519 0.44857 Eigenvalues --- 0.46294 0.46825 0.48068 0.52796 0.52906 Eigenvalues --- 0.53352 RFO step: Lambda=-1.24148703D-05 EMin= 3.68917440D-03 Quartic linear search produced a step of 0.04850. Iteration 1 RMS(Cart)= 0.00403907 RMS(Int)= 0.00002176 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91362 -0.00000 0.00000 0.00000 0.00000 2.91363 R2 2.89890 0.00003 0.00001 0.00009 0.00009 2.89899 R3 2.07125 -0.00000 0.00000 -0.00001 -0.00001 2.07124 R4 2.67060 0.00003 0.00001 0.00007 0.00007 2.67068 R5 2.90433 -0.00000 -0.00000 0.00001 0.00001 2.90433 R6 2.06776 -0.00000 -0.00000 -0.00001 -0.00001 2.06776 R7 2.67181 0.00002 0.00000 0.00005 0.00006 2.67187 R8 2.66205 -0.00004 -0.00001 -0.00009 -0.00010 2.66195 R9 2.68743 0.00004 0.00001 0.00011 0.00011 2.68754 R10 2.07098 0.00000 0.00000 0.00001 0.00001 2.07099 R11 2.70386 0.00003 0.00000 0.00006 0.00006 2.70392 R12 2.89798 0.00001 -0.00000 -0.00000 -0.00000 2.89798 R13 2.88491 0.00002 0.00000 0.00004 0.00004 2.88496 R14 2.07809 -0.00001 0.00000 -0.00002 -0.00002 2.07807 R15 2.08441 0.00001 0.00000 0.00004 0.00004 2.08445 R16 2.70846 -0.00008 -0.00002 -0.00020 -0.00022 2.70824 R17 2.69297 0.00013 0.00002 0.00034 0.00036 2.69333 R18 2.66595 0.00008 0.00001 0.00021 0.00022 2.66617 R19 2.83979 -0.00020 -0.00006 -0.00065 -0.00072 2.83907 R20 2.09088 -0.00003 0.00000 -0.00009 -0.00009 2.09079 R21 2.68795 -0.00008 -0.00002 -0.00019 -0.00021 2.68774 R22 2.08447 0.00001 0.00000 0.00004 0.00004 2.08451 R23 2.06461 0.00001 0.00000 0.00002 0.00002 2.06464 R24 2.63247 -0.00056 -0.00002 -0.00130 -0.00132 2.63115 R25 2.64994 0.00081 0.00013 0.00178 0.00191 2.65185 R26 2.64213 -0.00002 -0.00000 0.00001 0.00000 2.64213 R27 2.05528 0.00009 0.00002 0.00025 0.00027 2.05555 R28 2.64351 0.00018 -0.00016 0.00063 0.00047 2.64398 R29 2.04772 0.00012 0.00023 0.00013 0.00036 2.04808 R30 2.65454 0.00021 0.00037 0.00035 0.00072 2.65526 R31 2.57734 0.00026 0.00045 -0.00000 0.00045 2.57779 R32 2.62193 -0.00096 -0.00013 -0.00213 -0.00226 2.61968 R33 2.05041 0.00029 0.00003 0.00082 0.00085 2.05126 R34 2.05107 -0.00006 0.00002 -0.00018 -0.00016 2.05091 R35 2.68268 -0.00045 0.00021 -0.00188 -0.00167 2.68101 R36 2.06304 -0.00017 0.00001 -0.00051 -0.00050 2.06254 R37 2.07448 0.00016 0.00006 0.00048 0.00054 2.07502 R38 2.07443 0.00018 0.00006 0.00052 0.00058 2.07500 R39 1.83324 0.00000 -0.00000 0.00001 0.00000 1.83325 R40 1.83738 0.00000 -0.00000 0.00001 0.00001 1.83739 R41 1.83856 0.00002 0.00000 0.00003 0.00003 1.83859 A1 1.91807 -0.00001 -0.00000 -0.00002 -0.00003 1.91804 A2 1.89446 0.00000 -0.00000 0.00006 0.00005 1.89452 A3 1.96982 -0.00000 0.00000 -0.00010 -0.00010 1.96972 A4 1.89432 0.00000 0.00001 0.00013 0.00013 1.89445 A5 1.92933 0.00000 0.00000 -0.00010 -0.00010 1.92923 A6 1.85515 0.00000 0.00000 0.00005 0.00006 1.85521 A7 1.92527 0.00000 0.00000 0.00012 0.00012 1.92539 A8 1.89470 -0.00000 -0.00000 -0.00000 -0.00000 1.89470 A9 1.97510 -0.00000 0.00000 -0.00004 -0.00004 1.97507 A10 1.88221 -0.00000 0.00000 0.00004 0.00004 1.88225 A11 1.92323 -0.00000 -0.00000 -0.00009 -0.00009 1.92314 A12 1.85972 0.00000 0.00000 -0.00003 -0.00003 1.85970 A13 1.97424 0.00001 0.00000 0.00020 0.00020 1.97444 A14 1.84899 -0.00001 -0.00000 -0.00006 -0.00006 1.84893 A15 1.92340 -0.00000 -0.00000 -0.00006 -0.00006 1.92335 A16 1.95912 -0.00000 -0.00000 -0.00004 -0.00004 1.95907 A17 1.83045 0.00000 0.00000 0.00005 0.00005 1.83050 A18 1.92923 -0.00000 -0.00000 -0.00009 -0.00009 1.92914 A19 2.00515 0.00001 0.00000 0.00003 0.00004 2.00519 A20 1.95308 -0.00001 0.00000 0.00002 0.00002 1.95311 A21 1.87015 0.00000 0.00000 0.00007 0.00007 1.87022 A22 1.91824 -0.00000 -0.00001 -0.00003 -0.00003 1.91820 A23 1.90371 0.00001 -0.00000 -0.00009 -0.00009 1.90361 A24 1.90575 0.00000 0.00000 0.00005 0.00006 1.90581 A25 1.91238 -0.00000 0.00000 -0.00003 -0.00003 1.91235 A26 1.97618 -0.00001 0.00001 0.00003 0.00004 1.97622 A27 1.90862 0.00000 0.00000 -0.00005 -0.00005 1.90856 A28 1.84925 -0.00000 -0.00001 0.00001 -0.00000 1.84925 A29 1.90295 -0.00001 -0.00001 -0.00018 -0.00019 1.90276 A30 1.92170 0.00001 0.00000 0.00005 0.00005 1.92175 A31 1.90366 0.00001 0.00000 0.00016 0.00017 1.90382 A32 1.96927 -0.00001 -0.00000 0.00001 0.00001 1.96927 A33 1.93277 -0.00003 -0.00002 -0.00022 -0.00024 1.93253 A34 1.89349 0.00002 -0.00001 0.00008 0.00008 1.89357 A35 1.88516 -0.00001 0.00001 -0.00013 -0.00012 1.88504 A36 1.90453 -0.00000 -0.00001 -0.00003 -0.00004 1.90448 A37 1.90664 0.00000 0.00002 0.00003 0.00004 1.90668 A38 1.94143 0.00002 0.00002 0.00027 0.00029 1.94171 A39 1.96308 -0.00000 -0.00001 -0.00001 -0.00002 1.96306 A40 1.95203 0.00002 0.00001 0.00004 0.00005 1.95207 A41 1.90093 -0.00002 -0.00001 -0.00014 -0.00015 1.90077 A42 1.92833 -0.00001 0.00000 -0.00000 -0.00000 1.92833 A43 1.92466 0.00001 0.00001 0.00010 0.00011 1.92477 A44 1.85732 -0.00000 -0.00000 0.00012 0.00011 1.85744 A45 1.89983 -0.00000 -0.00000 -0.00011 -0.00011 1.89971 A46 2.11155 0.00002 -0.00003 0.00013 0.00011 2.11165 A47 2.09538 0.00005 0.00003 0.00023 0.00025 2.09564 A48 2.07604 -0.00007 0.00000 -0.00037 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1.94580 0.00021 -0.00013 0.00166 0.00153 1.94733 A68 1.90771 -0.00006 -0.00004 -0.00059 -0.00063 1.90707 A69 1.90773 -0.00004 -0.00004 -0.00045 -0.00049 1.90724 A70 1.90664 -0.00020 -0.00037 -0.00093 -0.00129 1.90535 A71 1.88398 -0.00001 -0.00000 -0.00006 -0.00007 1.88391 A72 1.85072 -0.00001 -0.00001 -0.00003 -0.00004 1.85069 A73 1.84715 -0.00001 -0.00001 -0.00004 -0.00005 1.84710 D1 -0.87680 0.00000 0.00000 0.00026 0.00026 -0.87654 D2 1.18204 0.00000 0.00000 0.00038 0.00038 1.18242 D3 -3.04042 0.00000 0.00000 0.00032 0.00032 -3.04010 D4 1.19240 0.00000 0.00000 0.00044 0.00044 1.19284 D5 -3.03195 0.00000 0.00000 0.00055 0.00055 -3.03139 D6 -0.97122 0.00000 0.00001 0.00049 0.00050 -0.97073 D7 -3.03909 0.00001 0.00000 0.00048 0.00048 -3.03861 D8 -0.98025 0.00001 0.00000 0.00059 0.00060 -0.97966 D9 1.08047 0.00001 0.00001 0.00053 0.00054 1.08101 D10 0.86078 0.00001 -0.00001 -0.00002 -0.00002 0.86075 D11 2.98647 -0.00001 -0.00002 -0.00027 -0.00028 2.98619 D12 -1.24722 0.00000 -0.00001 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-0.00004 -0.87410 D49 1.25328 -0.00000 0.00001 -0.00006 -0.00004 1.25323 D50 -0.87558 0.00000 0.00002 0.00012 0.00014 -0.87545 D51 -2.96345 -0.00000 0.00001 0.00000 0.00002 -2.96343 D52 -1.24134 0.00000 -0.00001 0.00009 0.00007 -1.24127 D53 2.91009 -0.00001 -0.00002 0.00003 0.00001 2.91010 D54 0.82417 0.00001 -0.00001 0.00026 0.00024 0.82442 D55 0.87607 0.00000 -0.00001 0.00010 0.00009 0.87616 D56 -1.25567 -0.00001 -0.00001 0.00004 0.00003 -1.25565 D57 2.94159 0.00001 -0.00001 0.00027 0.00026 2.94185 D58 2.96135 0.00000 -0.00001 0.00009 0.00009 2.96143 D59 0.82960 -0.00001 -0.00001 0.00004 0.00002 0.82962 D60 -1.25632 0.00001 -0.00001 0.00026 0.00026 -1.25606 D61 3.12789 0.00001 0.00002 0.00019 0.00021 3.12810 D62 0.98495 0.00001 0.00001 0.00012 0.00013 0.98508 D63 -1.10249 0.00001 0.00001 0.00021 0.00023 -1.10226 D64 -1.05879 0.00001 -0.00002 -0.00004 -0.00007 -1.05885 D65 3.13468 0.00001 0.00001 0.00008 0.00008 3.13476 D66 1.02832 -0.00001 -0.00001 -0.00022 -0.00023 1.02809 D67 1.03978 -0.00001 0.00002 0.00008 0.00011 1.03988 D68 3.12287 -0.00000 -0.00001 0.00003 0.00003 3.12289 D69 -1.03439 0.00002 0.00002 0.00036 0.00038 -1.03401 D70 -1.89933 -0.00003 -0.00006 -0.00240 -0.00245 -1.90178 D71 1.21977 -0.00003 -0.00004 -0.00261 -0.00265 1.21712 D72 2.27656 -0.00000 -0.00002 -0.00216 -0.00218 2.27438 D73 -0.88752 -0.00001 -0.00001 -0.00237 -0.00238 -0.88990 D74 0.17182 -0.00002 -0.00005 -0.00234 -0.00239 0.16943 D75 -2.99227 -0.00002 -0.00003 -0.00256 -0.00259 -2.99486 D76 -0.97191 -0.00001 -0.00002 -0.00022 -0.00024 -0.97215 D77 1.14619 -0.00001 -0.00002 -0.00031 -0.00033 1.14586 D78 -3.07923 -0.00001 -0.00002 -0.00032 -0.00034 -3.07957 D79 3.11938 -0.00000 0.00000 -0.00011 -0.00011 3.11927 D80 -0.02242 0.00000 0.00001 0.00001 0.00001 -0.02241 D81 0.00004 0.00000 -0.00001 0.00009 0.00008 0.00012 D82 3.14142 0.00000 -0.00001 0.00021 0.00020 -3.14156 D83 -3.12059 0.00000 -0.00000 0.00009 0.00009 -3.12051 D84 0.02951 0.00000 -0.00001 0.00005 0.00005 0.02956 D85 -0.00104 -0.00000 0.00002 -0.00012 -0.00010 -0.00114 D86 -3.13412 -0.00000 0.00001 -0.00015 -0.00014 -3.13426 D87 0.00011 0.00000 -0.00000 0.00009 0.00009 0.00020 D88 3.13978 0.00001 -0.00000 0.00025 0.00025 3.14003 D89 -3.14128 -0.00000 -0.00000 -0.00003 -0.00003 -3.14131 D90 -0.00160 0.00000 -0.00000 0.00013 0.00013 -0.00147 D91 0.00072 -0.00000 0.00001 -0.00025 -0.00024 0.00049 D92 3.14039 0.00000 -0.00000 0.00024 0.00024 3.14063 D93 -3.13892 -0.00001 0.00001 -0.00041 -0.00040 -3.13932 D94 0.00076 0.00000 -0.00000 0.00008 0.00007 0.00083 D95 -0.00172 0.00000 -0.00001 0.00023 0.00022 -0.00150 D96 3.13928 0.00000 -0.00001 0.00012 0.00011 3.13938 D97 -3.14156 -0.00000 0.00001 -0.00022 -0.00021 3.14141 D98 -0.00057 -0.00001 0.00001 -0.00033 -0.00032 -0.00089 D99 0.00334 -0.00002 0.00002 -0.00579 -0.00578 -0.00244 D100 -3.14010 -0.00002 -0.00000 -0.00533 -0.00533 3.13776 D101 0.00188 -0.00000 -0.00000 -0.00004 -0.00004 0.00184 D102 3.13487 0.00000 0.00000 -0.00000 -0.00000 3.13487 D103 -3.13910 0.00000 -0.00000 0.00007 0.00007 -3.13903 D104 -0.00611 0.00000 0.00000 0.00011 0.00011 -0.00599 D105 -3.14056 -0.00003 0.00017 -0.00885 -0.00868 3.13395 D106 -1.06697 -0.00007 0.00050 -0.00955 -0.00905 -1.07602 D107 1.06903 0.00000 -0.00017 -0.00822 -0.00838 1.06065 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.027074 0.001800 NO RMS Displacement 0.004039 0.001200 NO Predicted change in Energy=-6.959812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000590 0.007870 0.000715 2 6 0 -0.010991 0.019916 1.542458 3 6 0 1.426662 0.028495 2.085744 4 8 0 2.206504 1.082429 1.570625 5 6 0 2.303267 1.118167 0.143497 6 6 0 0.922519 1.115192 -0.523799 7 1 0 1.050039 0.999217 -1.613292 8 8 0 0.245244 2.350392 -0.260227 9 6 0 0.991251 3.490392 -0.678801 10 8 0 2.226055 3.556020 0.000553 11 6 0 3.033138 2.407065 -0.226230 12 1 0 3.335478 2.355268 -1.285799 13 1 0 3.926734 2.530729 0.390112 14 6 0 0.191948 4.723698 -0.367047 15 6 0 -0.390866 5.476144 -1.383304 16 6 0 -1.157742 6.609723 -1.097408 17 6 0 -1.342336 6.994723 0.234986 18 6 0 -0.756703 6.240984 1.266113 19 6 0 -0.000141 5.118883 0.965685 20 1 0 0.457850 4.539517 1.760949 21 1 0 -0.911924 6.560026 2.291971 22 8 0 -2.066580 8.078827 0.636209 23 6 0 -2.679415 8.883648 -0.358521 24 1 0 -3.203937 9.675478 0.179203 25 1 0 -1.935400 9.332818 -1.029645 26 1 0 -3.401861 8.309619 -0.953723 27 1 0 -1.597271 7.175642 -1.910530 28 1 0 -0.250717 5.181993 -2.421106 29 1 0 1.177372 3.397167 -1.765441 30 1 0 2.879685 0.252791 -0.214463 31 8 0 1.970587 -1.247362 1.771180 32 1 0 2.813357 -1.337520 2.243122 33 1 0 1.420466 0.186941 3.170135 34 1 0 -0.502580 0.937269 1.880244 35 8 0 -0.737694 -1.056070 2.102143 36 1 0 -0.196462 -1.850506 1.956138 37 1 0 0.388116 -0.959427 -0.337772 38 8 0 -1.292646 0.133491 -0.557959 39 1 0 -1.542296 1.066704 -0.442183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541825 0.000000 3 C 2.526820 1.536906 0.000000 4 O 2.913856 2.459067 1.408644 0.000000 5 C 2.561425 2.918739 2.393355 1.430851 0.000000 6 C 1.534082 2.518033 2.871374 2.456889 1.533544 7 H 2.166012 3.470385 3.842788 3.388460 2.161258 8 O 2.369796 2.957439 3.505786 2.967539 2.432453 9 C 3.684217 4.240600 4.451632 3.512128 2.832846 10 O 4.188951 4.459358 4.174983 2.929873 2.443261 11 C 3.874422 4.253641 3.685592 2.380478 1.526653 12 H 4.277235 4.965054 4.519376 3.324735 2.153780 13 H 4.684049 4.810173 3.922589 2.539759 2.166056 14 C 4.734063 5.080646 5.439269 4.590408 4.209297 15 C 5.654189 6.202807 6.709291 5.897182 5.346161 16 C 6.791859 7.190931 7.753978 6.999109 6.608753 17 C 7.118377 7.220103 7.721463 7.023775 6.916119 18 C 6.405049 6.271693 6.635804 5.956845 6.071815 19 C 5.201309 5.131495 5.403920 4.639848 4.689074 20 H 4.883075 4.549103 4.625301 3.878849 4.210386 21 H 7.000795 6.644282 6.940635 6.344210 6.675869 22 O 8.355388 8.366168 8.894478 8.251179 8.233415 23 C 9.278179 9.449865 10.062209 9.404936 9.240230 24 H 10.186066 10.260762 10.869298 10.249362 10.176353 25 H 9.579133 9.851355 10.372056 9.590917 9.317889 26 H 9.022120 9.297747 10.056342 9.489909 9.244964 27 H 7.588097 8.102088 8.729038 7.982130 7.491745 28 H 5.718332 6.512629 7.048677 6.227220 5.441939 29 H 3.999280 4.874447 5.122669 4.188850 3.178919 30 H 2.898667 3.390725 2.729934 2.080387 1.099667 31 O 2.931841 2.363252 1.422187 2.350278 2.890632 32 H 3.841452 3.210997 1.952866 2.583926 3.270934 33 H 3.478030 2.174006 1.095923 1.994540 3.287409 34 H 2.156016 1.094209 2.142447 2.730581 3.304813 35 O 2.468054 1.413892 2.420948 3.677498 4.220313 36 H 2.704737 1.924580 2.486357 3.811164 4.283378 37 H 1.096051 2.157235 2.815670 3.334320 2.866325 38 O 1.413262 2.463187 3.794052 4.204213 3.793708 39 H 1.922017 2.716516 4.035221 4.255014 3.890247 6 7 8 9 10 6 C 0.000000 7 H 1.103044 0.000000 8 O 1.433140 2.074645 0.000000 9 C 2.381245 2.661331 1.425248 0.000000 10 O 2.816344 3.244187 2.333486 1.410876 0.000000 11 C 2.492428 2.799760 2.788678 2.355361 1.422291 12 H 2.817943 2.677565 3.255974 2.674388 2.080223 13 H 3.444457 3.825510 3.742837 3.268117 2.023681 14 C 3.685054 4.020100 2.376307 1.502371 2.374067 15 C 4.634828 4.708713 3.381755 2.519877 3.528485 16 C 5.903083 6.051299 4.561923 3.810988 4.688358 17 C 6.346197 6.714588 4.933098 4.308244 4.961154 18 C 5.683073 6.247513 4.297711 3.795232 4.208030 19 C 4.370287 4.972489 3.037699 2.517772 2.886168 20 H 4.142704 4.926450 2.987076 2.708793 2.681941 21 H 6.398434 7.072692 5.057052 4.676560 4.911370 22 O 7.666325 8.055709 6.242043 5.668625 6.267899 23 C 8.564471 8.811784 7.158683 6.531736 7.250944 24 H 9.528922 9.827862 8.108443 7.522703 8.183184 25 H 8.715100 8.871437 7.355371 6.543876 7.193776 26 H 8.405051 8.584663 7.021019 6.526865 7.428377 27 H 6.708310 6.726428 5.422306 4.668905 5.601047 28 H 4.638440 4.454228 3.596295 2.727567 3.826568 29 H 2.610372 2.406144 2.056763 1.106399 2.060026 30 H 2.161001 2.421049 3.367834 3.776752 3.374135 31 O 3.456448 4.165234 4.477416 5.422898 5.125706 32 H 4.152940 4.841648 5.144186 5.930130 5.414865 33 H 3.841192 4.866023 4.222446 5.090317 4.695308 34 H 2.800355 3.823513 2.671661 3.911353 4.223333 35 O 3.790285 4.607022 4.260392 5.602965 5.871274 36 H 4.024620 4.734502 4.770211 6.072788 6.238863 37 H 2.150403 2.429276 3.313808 4.503439 4.886895 38 O 2.423192 2.711344 2.714480 4.061967 4.940334 39 H 2.466643 2.845392 2.208226 3.514130 4.537971 11 12 13 14 15 11 C 0.000000 12 H 1.103077 0.000000 13 H 1.092558 1.785791 0.000000 14 C 3.668649 4.041701 4.396706 0.000000 15 C 4.741505 4.861585 5.519251 1.392345 0.000000 16 C 5.998730 6.190711 6.686015 2.431497 1.398155 17 C 6.356422 6.761603 6.907561 2.806069 2.414589 18 C 5.593650 6.193302 6.038869 2.422666 2.781767 19 C 4.239741 4.881916 4.738161 1.403298 2.407914 20 H 3.889517 4.725924 4.236458 2.152439 3.388792 21 H 6.257151 6.965691 6.577607 3.414822 3.867033 22 O 7.675924 8.101572 8.170787 4.167056 3.695999 23 C 8.636950 8.925163 9.195718 5.054699 4.230688 24 H 9.586205 9.924498 10.096454 6.029142 5.290483 25 H 8.561419 8.748369 9.091135 5.119436 4.169484 26 H 8.762340 8.997572 9.429197 5.110624 4.156827 27 H 6.856886 6.925194 7.575144 3.405242 2.149808 28 H 4.827154 4.705325 5.690627 2.150614 1.087750 29 H 2.606404 2.443978 3.599460 2.164775 2.632023 30 H 2.159764 2.403314 2.578919 5.218834 6.272648 31 O 4.298081 4.918027 4.473011 6.587043 7.793122 32 H 4.490871 5.134450 4.431321 7.100924 8.357273 33 H 4.366344 5.312652 4.416249 5.882439 7.210437 34 H 4.370222 5.173513 4.937452 4.457548 5.591477 35 O 5.624394 6.301279 6.128056 6.353492 7.412048 36 H 5.772344 6.377561 6.216784 6.983424 8.054158 37 H 4.282739 4.535736 5.023228 5.686585 6.566317 38 O 4.898122 5.185130 5.821299 4.828091 5.480725 39 H 4.772610 5.115150 5.722445 4.048068 4.653457 16 17 18 19 20 16 C 0.000000 17 C 1.399134 0.000000 18 C 2.425497 1.405102 0.000000 19 C 2.796247 2.419542 1.386273 0.000000 20 H 3.881507 3.405476 2.148253 1.085295 0.000000 21 H 3.398645 2.146020 1.085479 2.160388 2.498144 22 O 2.447382 1.364108 2.343123 3.624913 4.490490 23 C 2.834110 2.389157 3.649649 4.806817 5.762470 24 H 3.900706 3.264218 4.355007 5.625427 6.502977 25 H 2.832771 2.723547 4.027316 5.048150 6.040761 26 H 2.818929 2.717282 4.025393 5.043473 6.039907 27 H 1.083798 2.168171 3.416315 3.879910 4.965122 28 H 2.147855 3.395946 3.869505 3.396634 4.290038 29 H 4.027349 4.826287 4.584568 3.436553 3.775990 30 H 7.582282 7.967504 7.160578 5.776244 5.305050 31 O 8.930231 9.014838 7.985520 6.712798 5.981341 32 H 9.491440 9.525159 8.434073 7.157705 6.349839 33 H 8.130880 7.911642 6.709456 5.585855 4.675185 34 H 6.439906 6.332836 5.345197 4.309844 3.729993 35 O 8.317329 8.286564 7.344815 6.321832 5.732045 36 H 9.045644 9.083692 8.140160 7.042152 6.426400 37 H 7.762651 8.160332 7.465184 6.228610 5.886244 38 O 6.500060 6.907078 6.396557 5.370865 5.277749 39 H 5.594843 5.969921 5.505326 4.558562 4.573271 21 22 23 24 25 21 H 0.000000 22 O 2.526170 0.000000 23 C 3.943140 1.418729 0.000000 24 H 4.407171 2.012891 1.091451 0.000000 25 H 4.446236 2.089204 1.098053 1.785474 0.000000 26 H 4.449201 2.089048 1.098045 1.785572 1.789751 27 H 4.302290 2.742604 2.548932 3.632842 2.354506 28 H 4.954721 4.586521 4.884167 5.972816 4.690807 29 H 5.552605 6.181350 6.852424 7.899032 6.742603 30 H 7.774299 9.297097 10.267232 11.222855 10.310017 31 O 8.338788 10.225687 11.348811 12.190920 11.620738 32 H 8.732200 10.726767 11.891651 12.718243 12.129212 33 H 6.843057 8.992337 10.241736 10.971013 10.608820 34 H 5.652652 7.415900 8.537894 9.303073 9.000315 35 O 7.620453 9.346724 10.422243 11.177933 10.916574 36 H 8.447586 10.189759 11.258098 12.043700 11.704936 37 H 8.071420 9.416167 10.310010 11.237051 10.573917 38 O 7.040412 8.071763 8.861611 9.759404 9.233809 39 H 6.168432 7.113907 7.899662 8.789663 8.296281 26 27 28 29 30 26 H 0.000000 27 H 2.336221 0.000000 28 H 4.675999 2.459377 0.000000 29 H 6.764647 4.690050 2.378011 0.000000 30 H 10.242891 8.416986 6.242253 3.897500 0.000000 31 O 11.297087 9.860608 7.990372 5.891395 2.649471 32 H 11.912852 10.448942 8.581819 6.415784 2.928005 33 H 10.307228 9.152150 7.681496 5.892756 3.686348 34 H 8.413605 7.381437 6.048365 4.707904 4.036833 35 O 10.205501 9.197908 7.720774 6.201372 4.490570 36 H 11.044003 9.918908 8.283673 6.578423 4.312545 37 H 10.032873 8.520251 6.516550 4.651997 2.773553 38 O 8.453076 7.177335 5.481268 4.267387 4.188147 39 H 7.495297 6.283167 4.745515 3.818202 4.502025 31 32 33 34 35 31 O 0.000000 32 H 0.970113 0.000000 33 H 2.077723 2.263510 0.000000 34 H 3.301675 4.037546 2.434116 0.000000 35 O 2.735126 3.564976 2.709860 2.019386 0.000000 36 H 2.257010 3.066680 2.870442 2.805558 0.972305 37 H 2.652319 3.561707 3.832143 3.051292 2.688861 38 O 4.240323 5.183550 4.611131 2.686093 2.966340 39 H 4.753338 5.653571 4.754029 2.547828 3.409861 36 37 38 39 36 H 0.000000 37 H 2.529382 0.000000 38 O 3.385047 2.016907 0.000000 39 H 4.009155 2.800464 0.972941 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.671445 -0.966763 1.046379 2 6 0 -2.889528 -1.379774 -0.423004 3 6 0 -3.425179 -0.191547 -1.237422 4 8 0 -2.612511 0.955158 -1.142983 5 6 0 -2.394785 1.430919 0.188776 6 6 0 -1.853453 0.329558 1.108407 7 1 0 -1.838401 0.702971 2.146214 8 8 0 -0.520911 -0.026488 0.719238 9 6 0 0.368518 1.087132 0.709338 10 8 0 -0.069191 2.067608 -0.205894 11 6 0 -1.368338 2.557680 0.102259 12 1 0 -1.353941 3.102476 1.061305 13 1 0 -1.632703 3.255272 -0.695964 14 6 0 1.731204 0.605034 0.299722 15 6 0 2.775227 0.541187 1.218724 16 6 0 4.038165 0.068467 0.849455 17 6 0 4.256302 -0.347813 -0.468385 18 6 0 3.207921 -0.285637 -1.401842 19 6 0 1.961219 0.184536 -1.019186 20 1 0 1.152452 0.238869 -1.740857 21 1 0 3.401223 -0.612035 -2.418879 22 8 0 5.441888 -0.825145 -0.945176 23 6 0 6.541271 -0.908025 -0.052269 24 1 0 7.368862 -1.317082 -0.634531 25 1 0 6.823575 0.080410 0.333763 26 1 0 6.326424 -1.576799 0.791700 27 1 0 4.831127 0.032216 1.587368 28 1 0 2.611839 0.863644 2.244651 29 1 0 0.385589 1.520228 1.727305 30 1 0 -3.334933 1.820313 0.605623 31 8 0 -4.745213 0.043482 -0.763201 32 1 0 -5.171372 0.673378 -1.365478 33 1 0 -3.438714 -0.439764 -2.304779 34 1 0 -1.924982 -1.671124 -0.849689 35 8 0 -3.746604 -2.495169 -0.565855 36 1 0 -4.641117 -2.174712 -0.359627 37 1 0 -3.649540 -0.784083 1.506036 38 8 0 -2.054759 -1.979416 1.815496 39 1 0 -1.119572 -1.984154 1.547133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6763385 0.1451835 0.1372048 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1783796099 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000739 -0.000012 0.000049 Ang= 0.08 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) = -1070.83400490 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000002674 -0.000005536 0.000006469 2 6 0.000008941 -0.000003314 -0.000009679 3 6 0.000002620 0.000054952 0.000001075 4 8 -0.000000769 -0.000030233 0.000019150 5 6 -0.000001985 -0.000010556 -0.000007935 6 6 -0.000017144 0.000045568 0.000012045 7 1 0.000006115 -0.000004099 -0.000005020 8 8 -0.000004736 -0.000082487 0.000021338 9 6 -0.000007602 0.000106458 0.000026954 10 8 0.000054577 -0.000034824 0.000010335 11 6 -0.000022522 0.000041997 0.000009602 12 1 0.000004920 -0.000008641 -0.000005574 13 1 0.000006182 -0.000001258 -0.000004148 14 6 0.000005706 -0.000073779 -0.000223124 15 6 0.000076095 -0.000097394 0.000039797 16 6 -0.000035142 0.000127147 0.000128424 17 6 -0.000001653 0.000014137 -0.000171985 18 6 0.000095255 -0.000148485 -0.000018606 19 6 -0.000121233 0.000141637 0.000156630 20 1 0.000016877 -0.000027231 -0.000019907 21 1 -0.000016024 0.000034915 0.000012991 22 8 0.000069003 -0.000046845 -0.000036576 23 6 -0.000092463 -0.000041495 0.000114151 24 1 -0.000029108 0.000041249 -0.000015874 25 1 0.000051548 -0.000068865 -0.000056244 26 1 -0.000029864 0.000052430 0.000007772 27 1 0.000034975 0.000023199 -0.000008000 28 1 -0.000024855 0.000037357 0.000009442 29 1 -0.000014451 -0.000011670 0.000013280 30 1 0.000000536 0.000001485 0.000002147 31 8 0.000001958 -0.000031218 -0.000005471 32 1 0.000006125 0.000007815 -0.000006685 33 1 -0.000006049 -0.000001953 0.000001686 34 1 -0.000002787 -0.000002341 -0.000003207 35 8 -0.000008955 -0.000006242 -0.000000090 36 1 0.000004447 0.000001875 0.000006000 37 1 0.000004759 0.000006810 -0.000005927 38 8 -0.000028747 -0.000009893 0.000022742 39 1 0.000012778 0.000009328 -0.000017977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223124 RMS 0.000052285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132706 RMS 0.000028931 Search for a local minimum. Step number 5 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.50D-06 DEPred=-6.96D-06 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9215D-02 Trust test= 7.90D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00361 0.00507 0.00552 0.00654 0.00681 Eigenvalues --- 0.01105 0.01398 0.01503 0.01511 0.01515 Eigenvalues --- 0.01536 0.01821 0.02113 0.02131 0.02137 Eigenvalues --- 0.02139 0.02143 0.02151 0.02156 0.02310 Eigenvalues --- 0.03047 0.03142 0.03830 0.04364 0.04605 Eigenvalues --- 0.04829 0.04886 0.05248 0.05295 0.05713 Eigenvalues --- 0.06173 0.06344 0.06615 0.06944 0.07017 Eigenvalues --- 0.07089 0.07265 0.08543 0.09129 0.09795 Eigenvalues --- 0.09928 0.10114 0.10253 0.11288 0.11559 Eigenvalues --- 0.11872 0.12736 0.13722 0.15008 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16071 0.16137 0.16972 0.17035 0.17784 Eigenvalues --- 0.18718 0.19291 0.19816 0.20866 0.21748 Eigenvalues --- 0.22024 0.23253 0.25117 0.25426 0.25922 Eigenvalues --- 0.27679 0.28314 0.28454 0.28998 0.30304 Eigenvalues --- 0.31491 0.32357 0.33001 0.33358 0.33363 Eigenvalues --- 0.33723 0.34125 0.34140 0.34326 0.34478 Eigenvalues --- 0.34532 0.34785 0.34837 0.35039 0.35108 Eigenvalues --- 0.35284 0.35475 0.37118 0.38201 0.39410 Eigenvalues --- 0.40072 0.41118 0.41774 0.42155 0.42309 Eigenvalues --- 0.42344 0.42630 0.43422 0.43514 0.43600 Eigenvalues --- 0.46396 0.46745 0.48238 0.52796 0.52906 Eigenvalues --- 0.53352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.00934911D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.29897 1.29897 Iteration 1 RMS(Cart)= 0.00900512 RMS(Int)= 0.00009645 Iteration 2 RMS(Cart)= 0.00011574 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91363 -0.00001 -0.00001 -0.00001 -0.00001 2.91361 R2 2.89899 0.00001 -0.00012 0.00021 0.00009 2.89908 R3 2.07124 -0.00000 0.00001 -0.00003 -0.00001 2.07122 R4 2.67068 0.00001 -0.00010 0.00017 0.00007 2.67075 R5 2.90433 0.00000 -0.00001 0.00001 0.00000 2.90433 R6 2.06776 -0.00000 0.00001 -0.00002 -0.00001 2.06775 R7 2.67187 0.00001 -0.00007 0.00013 0.00005 2.67192 R8 2.66195 -0.00003 0.00013 -0.00025 -0.00012 2.66183 R9 2.68754 0.00003 -0.00014 0.00027 0.00013 2.68767 R10 2.07099 0.00000 -0.00001 0.00003 0.00001 2.07101 R11 2.70392 0.00001 -0.00008 0.00013 0.00006 2.70397 R12 2.89798 0.00001 0.00001 0.00001 0.00001 2.89799 R13 2.88496 0.00001 -0.00006 0.00011 0.00005 2.88501 R14 2.07807 -0.00000 0.00002 -0.00004 -0.00001 2.07806 R15 2.08445 0.00001 -0.00005 0.00009 0.00004 2.08449 R16 2.70824 -0.00003 0.00029 -0.00051 -0.00022 2.70802 R17 2.69333 0.00006 -0.00047 0.00083 0.00036 2.69369 R18 2.66617 0.00004 -0.00028 0.00051 0.00023 2.66640 R19 2.83907 -0.00004 0.00093 -0.00154 -0.00061 2.83846 R20 2.09079 -0.00001 0.00012 -0.00021 -0.00010 2.09070 R21 2.68774 -0.00003 0.00028 -0.00048 -0.00020 2.68754 R22 2.08451 0.00001 -0.00006 0.00010 0.00005 2.08456 R23 2.06464 0.00000 -0.00003 0.00005 0.00002 2.06466 R24 2.63115 -0.00003 0.00172 -0.00264 -0.00092 2.63023 R25 2.65185 0.00010 -0.00248 0.00396 0.00148 2.65333 R26 2.64213 0.00008 -0.00000 0.00017 0.00017 2.64230 R27 2.05555 -0.00002 -0.00036 0.00049 0.00013 2.05568 R28 2.64398 -0.00013 -0.00060 0.00063 0.00003 2.64401 R29 2.04808 0.00000 -0.00047 0.00079 0.00032 2.04840 R30 2.65526 0.00004 -0.00094 0.00165 0.00071 2.65597 R31 2.57779 -0.00003 -0.00058 0.00066 0.00007 2.57786 R32 2.61968 -0.00013 0.00293 -0.00470 -0.00177 2.61791 R33 2.05126 0.00002 -0.00110 0.00172 0.00062 2.05187 R34 2.05091 0.00001 0.00021 -0.00029 -0.00008 2.05083 R35 2.68101 -0.00000 0.00218 -0.00336 -0.00119 2.67982 R36 2.06254 0.00004 0.00065 -0.00088 -0.00023 2.06232 R37 2.07502 0.00004 -0.00070 0.00119 0.00049 2.07551 R38 2.07500 -0.00001 -0.00075 0.00113 0.00038 2.07539 R39 1.83325 0.00000 -0.00001 0.00001 0.00001 1.83325 R40 1.83739 0.00000 -0.00001 0.00001 0.00000 1.83739 R41 1.83859 0.00000 -0.00004 0.00007 0.00003 1.83862 A1 1.91804 -0.00000 0.00003 -0.00005 -0.00002 1.91803 A2 1.89452 0.00000 -0.00007 0.00012 0.00005 1.89457 A3 1.96972 -0.00000 0.00013 -0.00023 -0.00010 1.96962 A4 1.89445 -0.00000 -0.00017 0.00024 0.00007 1.89452 A5 1.92923 0.00000 0.00013 -0.00019 -0.00006 1.92917 A6 1.85521 0.00000 -0.00007 0.00014 0.00007 1.85528 A7 1.92539 0.00000 -0.00015 0.00025 0.00010 1.92549 A8 1.89470 -0.00000 0.00000 -0.00004 -0.00004 1.89465 A9 1.97507 0.00000 0.00005 -0.00006 -0.00001 1.97505 A10 1.88225 0.00000 -0.00005 0.00011 0.00006 1.88232 A11 1.92314 -0.00000 0.00012 -0.00019 -0.00008 1.92306 A12 1.85970 -0.00000 0.00003 -0.00007 -0.00003 1.85966 A13 1.97444 0.00001 -0.00026 0.00043 0.00017 1.97461 A14 1.84893 -0.00001 0.00008 -0.00016 -0.00008 1.84886 A15 1.92335 -0.00000 0.00008 -0.00012 -0.00004 1.92330 A16 1.95907 -0.00001 0.00006 -0.00015 -0.00009 1.95898 A17 1.83050 -0.00000 -0.00007 0.00014 0.00007 1.83057 A18 1.92914 0.00000 0.00012 -0.00016 -0.00004 1.92910 A19 2.00519 0.00000 -0.00005 0.00006 0.00001 2.00519 A20 1.95311 -0.00000 -0.00003 0.00008 0.00005 1.95316 A21 1.87022 0.00000 -0.00009 0.00015 0.00007 1.87028 A22 1.91820 -0.00000 0.00004 -0.00009 -0.00005 1.91815 A23 1.90361 0.00000 0.00012 -0.00019 -0.00007 1.90354 A24 1.90581 0.00000 -0.00007 0.00011 0.00004 1.90584 A25 1.91235 -0.00000 0.00003 -0.00006 -0.00003 1.91232 A26 1.97622 -0.00000 -0.00005 0.00009 0.00004 1.97626 A27 1.90856 0.00000 0.00007 -0.00011 -0.00005 1.90852 A28 1.84925 -0.00000 0.00000 -0.00001 -0.00001 1.84924 A29 1.90276 -0.00000 0.00025 -0.00043 -0.00018 1.90258 A30 1.92175 0.00001 -0.00007 0.00015 0.00008 1.92183 A31 1.90382 0.00000 -0.00022 0.00035 0.00013 1.90395 A32 1.96927 -0.00000 -0.00001 0.00002 0.00001 1.96928 A33 1.93253 -0.00002 0.00032 -0.00055 -0.00024 1.93229 A34 1.89357 0.00001 -0.00010 0.00020 0.00010 1.89367 A35 1.88504 -0.00000 0.00016 -0.00029 -0.00013 1.88491 A36 1.90448 0.00002 0.00005 0.00001 0.00006 1.90455 A37 1.90668 -0.00000 -0.00006 0.00007 0.00001 1.90669 A38 1.94171 -0.00000 -0.00037 0.00056 0.00019 1.94190 A39 1.96306 0.00000 0.00002 -0.00003 -0.00001 1.96305 A40 1.95207 0.00000 -0.00006 0.00011 0.00005 1.95212 A41 1.90077 -0.00001 0.00020 -0.00035 -0.00016 1.90062 A42 1.92833 -0.00000 0.00000 0.00001 0.00001 1.92834 A43 1.92477 0.00000 -0.00014 0.00025 0.00011 1.92488 A44 1.85744 0.00000 -0.00015 0.00025 0.00011 1.85754 A45 1.89971 -0.00000 0.00015 -0.00026 -0.00012 1.89960 A46 2.11165 0.00011 -0.00014 0.00056 0.00043 2.11208 A47 2.09564 -0.00008 -0.00033 0.00025 -0.00008 2.09556 A48 2.07567 -0.00003 0.00047 -0.00082 -0.00034 2.07533 A49 2.11589 0.00000 0.00100 -0.00141 -0.00042 2.11547 A50 2.09013 0.00004 -0.00122 0.00205 0.00083 2.09096 A51 2.07717 -0.00004 0.00022 -0.00063 -0.00041 2.07676 A52 2.08311 -0.00001 -0.00223 0.00333 0.00110 2.08421 A53 2.08562 0.00000 0.00095 -0.00139 -0.00043 2.08518 A54 2.11446 0.00001 0.00127 -0.00194 -0.00067 2.11379 A55 2.09006 0.00002 0.00227 -0.00347 -0.00120 2.08886 A56 2.17588 0.00005 0.00098 -0.00153 -0.00055 2.17534 A57 2.01724 -0.00007 -0.00325 0.00500 0.00175 2.01899 A58 2.09744 0.00002 -0.00069 0.00116 0.00047 2.09791 A59 2.06720 -0.00004 0.00272 -0.00440 -0.00168 2.06552 A60 2.11854 0.00002 -0.00203 0.00324 0.00122 2.11976 A61 2.10420 0.00000 -0.00083 0.00122 0.00039 2.10459 A62 2.08038 -0.00004 0.00009 -0.00032 -0.00023 2.08015 A63 2.09857 0.00004 0.00074 -0.00090 -0.00016 2.09841 A64 2.06457 0.00006 0.00062 -0.00083 -0.00021 2.06436 A65 1.84805 0.00007 0.00116 -0.00101 0.00015 1.84820 A66 1.94755 -0.00008 -0.00225 0.00291 0.00066 1.94821 A67 1.94733 0.00005 -0.00199 0.00322 0.00123 1.94856 A68 1.90707 0.00004 0.00082 -0.00100 -0.00018 1.90690 A69 1.90724 -0.00005 0.00064 -0.00123 -0.00059 1.90664 A70 1.90535 -0.00003 0.00168 -0.00295 -0.00127 1.90408 A71 1.88391 -0.00001 0.00009 -0.00017 -0.00008 1.88383 A72 1.85069 -0.00000 0.00005 -0.00009 -0.00004 1.85064 A73 1.84710 -0.00001 0.00006 -0.00015 -0.00009 1.84702 D1 -0.87654 0.00000 -0.00034 0.00058 0.00024 -0.87630 D2 1.18242 0.00001 -0.00049 0.00084 0.00035 1.18277 D3 -3.04010 0.00000 -0.00042 0.00069 0.00027 -3.03983 D4 1.19284 -0.00000 -0.00057 0.00092 0.00035 1.19319 D5 -3.03139 0.00000 -0.00072 0.00118 0.00046 -3.03094 D6 -0.97073 -0.00000 -0.00065 0.00102 0.00038 -0.97035 D7 -3.03861 -0.00000 -0.00063 0.00104 0.00041 -3.03820 D8 -0.97966 0.00000 -0.00078 0.00129 0.00052 -0.97914 D9 1.08101 0.00000 -0.00070 0.00114 0.00044 1.08145 D10 0.86075 0.00000 0.00003 -0.00014 -0.00011 0.86065 D11 2.98619 -0.00000 0.00037 -0.00071 -0.00034 2.98584 D12 -1.24734 -0.00000 0.00015 -0.00037 -0.00022 -1.24756 D13 -1.20866 0.00000 0.00020 -0.00040 -0.00020 -1.20886 D14 0.91677 -0.00000 0.00054 -0.00097 -0.00043 0.91634 D15 2.96643 -0.00000 0.00031 -0.00063 -0.00031 2.96612 D16 3.04622 0.00000 0.00031 -0.00061 -0.00029 3.04593 D17 -1.11153 -0.00000 0.00065 -0.00118 -0.00053 -1.11206 D18 0.93813 -0.00000 0.00043 -0.00084 -0.00041 0.93773 D19 1.30347 0.00001 -0.00189 0.00361 0.00172 1.30519 D20 -0.85242 0.00001 -0.00212 0.00399 0.00186 -0.85056 D21 -2.90498 0.00001 -0.00195 0.00372 0.00177 -2.90321 D22 0.95247 -0.00000 0.00047 -0.00072 -0.00025 0.95222 D23 -1.20079 0.00000 0.00050 -0.00069 -0.00019 -1.20098 D24 2.99526 0.00000 0.00027 -0.00035 -0.00008 2.99518 D25 -1.11412 -0.00000 0.00058 -0.00087 -0.00029 -1.11442 D26 3.01581 0.00000 0.00061 -0.00085 -0.00024 3.01557 D27 0.92868 0.00000 0.00038 -0.00050 -0.00012 0.92855 D28 -3.13747 -0.00000 0.00051 -0.00075 -0.00025 -3.13772 D29 0.99246 0.00000 0.00054 -0.00073 -0.00019 0.99227 D30 -1.09467 0.00000 0.00031 -0.00038 -0.00008 -1.09475 D31 1.26151 0.00001 -0.00023 0.00062 0.00039 1.26189 D32 -0.90329 0.00000 -0.00016 0.00048 0.00032 -0.90297 D33 -2.94074 0.00000 -0.00018 0.00048 0.00031 -2.94044 D34 -0.99466 0.00001 -0.00047 0.00074 0.00027 -0.99439 D35 1.09658 0.00000 -0.00051 0.00074 0.00023 1.09680 D36 -3.09134 0.00000 -0.00037 0.00055 0.00018 -3.09116 D37 -2.95840 -0.00000 0.00075 -0.00153 -0.00078 -2.95918 D38 1.16188 -0.00001 0.00098 -0.00187 -0.00089 1.16099 D39 -0.87507 -0.00001 0.00096 -0.00185 -0.00090 -0.87597 D40 0.93794 -0.00000 0.00020 -0.00035 -0.00015 0.93778 D41 3.02387 0.00000 0.00028 -0.00045 -0.00017 3.02370 D42 -1.18261 -0.00000 0.00029 -0.00048 -0.00020 -1.18281 D43 -0.87444 0.00000 0.00008 -0.00005 0.00003 -0.87441 D44 -3.00312 0.00000 -0.00016 0.00035 0.00019 -3.00293 D45 1.19208 -0.00000 -0.00000 0.00010 0.00009 1.19217 D46 -2.94063 -0.00000 0.00013 -0.00017 -0.00004 -2.94066 D47 1.21388 0.00000 -0.00011 0.00023 0.00012 1.21400 D48 -0.87410 -0.00000 0.00005 -0.00002 0.00003 -0.87408 D49 1.25323 -0.00000 0.00006 -0.00004 0.00002 1.25325 D50 -0.87545 0.00000 -0.00018 0.00036 0.00018 -0.87527 D51 -2.96343 -0.00000 -0.00002 0.00011 0.00009 -2.96335 D52 -1.24127 -0.00000 -0.00009 0.00006 -0.00003 -1.24130 D53 2.91010 -0.00000 -0.00001 -0.00008 -0.00010 2.91001 D54 0.82442 0.00000 -0.00032 0.00046 0.00014 0.82455 D55 0.87616 -0.00000 -0.00011 0.00014 0.00003 0.87619 D56 -1.25565 -0.00000 -0.00003 -0.00000 -0.00004 -1.25569 D57 2.94185 0.00000 -0.00034 0.00053 0.00020 2.94205 D58 2.96143 0.00000 -0.00011 0.00012 0.00001 2.96144 D59 0.82962 -0.00000 -0.00003 -0.00002 -0.00005 0.82957 D60 -1.25606 0.00000 -0.00033 0.00052 0.00018 -1.25588 D61 3.12810 -0.00000 -0.00027 0.00044 0.00017 3.12827 D62 0.98508 0.00000 -0.00017 0.00025 0.00008 0.98516 D63 -1.10226 0.00000 -0.00030 0.00047 0.00017 -1.10208 D64 -1.05885 0.00001 0.00009 -0.00014 -0.00006 -1.05891 D65 3.13476 -0.00001 -0.00011 0.00005 -0.00006 3.13471 D66 1.02809 -0.00001 0.00030 -0.00057 -0.00026 1.02783 D67 1.03988 -0.00001 -0.00014 0.00027 0.00013 1.04001 D68 3.12289 0.00000 -0.00003 0.00018 0.00015 3.12304 D69 -1.03401 0.00001 -0.00049 0.00092 0.00042 -1.03359 D70 -1.90178 -0.00002 0.00319 -0.00673 -0.00354 -1.90533 D71 1.21712 -0.00001 0.00344 -0.00660 -0.00315 1.21397 D72 2.27438 -0.00002 0.00283 -0.00618 -0.00335 2.27103 D73 -0.88990 -0.00001 0.00309 -0.00605 -0.00296 -0.89286 D74 0.16943 -0.00002 0.00310 -0.00663 -0.00353 0.16590 D75 -2.99486 -0.00001 0.00336 -0.00650 -0.00314 -2.99799 D76 -0.97215 -0.00000 0.00031 -0.00053 -0.00022 -0.97237 D77 1.14586 -0.00001 0.00042 -0.00074 -0.00031 1.14555 D78 -3.07957 -0.00001 0.00044 -0.00077 -0.00033 -3.07990 D79 3.11927 0.00001 0.00014 0.00014 0.00029 3.11956 D80 -0.02241 -0.00000 -0.00002 0.00009 0.00007 -0.02233 D81 0.00012 -0.00000 -0.00010 -0.00000 -0.00010 0.00001 D82 -3.14156 -0.00001 -0.00026 -0.00006 -0.00032 3.14131 D83 -3.12051 -0.00001 -0.00011 -0.00021 -0.00032 -3.12083 D84 0.02956 -0.00001 -0.00006 -0.00017 -0.00023 0.02933 D85 -0.00114 0.00000 0.00013 -0.00006 0.00007 -0.00107 D86 -3.13426 0.00000 0.00018 -0.00002 0.00016 -3.13410 D87 0.00020 -0.00001 -0.00011 -0.00007 -0.00019 0.00001 D88 3.14003 -0.00002 -0.00033 -0.00019 -0.00052 3.13951 D89 -3.14131 0.00000 0.00004 -0.00002 0.00002 -3.14129 D90 -0.00147 -0.00001 -0.00017 -0.00014 -0.00031 -0.00178 D91 0.00049 0.00002 0.00031 0.00021 0.00051 0.00100 D92 3.14063 0.00001 -0.00031 0.00078 0.00048 3.14111 D93 -3.13932 0.00003 0.00052 0.00033 0.00085 -3.13847 D94 0.00083 0.00002 -0.00009 0.00090 0.00081 0.00164 D95 -0.00150 -0.00002 -0.00028 -0.00027 -0.00055 -0.00205 D96 3.13938 -0.00001 -0.00014 -0.00021 -0.00035 3.13904 D97 3.14141 -0.00001 0.00028 -0.00079 -0.00052 3.14090 D98 -0.00089 -0.00000 0.00042 -0.00073 -0.00031 -0.00120 D99 -0.00244 0.00012 0.00751 0.01661 0.02412 0.02168 D100 3.13776 0.00012 0.00692 0.01716 0.02408 -3.12134 D101 0.00184 0.00001 0.00006 0.00020 0.00026 0.00209 D102 3.13487 0.00000 0.00000 0.00016 0.00016 3.13503 D103 -3.13903 0.00000 -0.00009 0.00014 0.00005 -3.13898 D104 -0.00599 -0.00000 -0.00015 0.00010 -0.00004 -0.00604 D105 3.13395 0.00007 0.01128 0.00150 0.01278 -3.13646 D106 -1.07602 0.00011 0.01175 0.00126 0.01302 -1.06301 D107 1.06065 0.00006 0.01089 0.00185 0.01274 1.07338 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.050795 0.001800 NO RMS Displacement 0.009014 0.001200 NO Predicted change in Energy=-5.055671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002578 0.009977 0.000607 2 6 0 -0.012763 0.021816 1.542346 3 6 0 1.424916 0.028624 2.085592 4 8 0 2.206230 1.081398 1.570510 5 6 0 2.302872 1.117152 0.143345 6 6 0 0.922070 1.116102 -0.523860 7 1 0 1.049550 0.999865 -1.613352 8 8 0 0.246489 2.352097 -0.260301 9 6 0 0.994031 3.491261 -0.679066 10 8 0 2.228987 3.555085 0.000434 11 6 0 3.034414 2.405119 -0.226442 12 1 0 3.336547 2.352764 -1.286069 13 1 0 3.928353 2.527509 0.389675 14 6 0 0.196612 4.725436 -0.367484 15 6 0 -0.381729 5.481007 -1.383307 16 6 0 -1.146611 6.615799 -1.096446 17 6 0 -1.334311 6.999195 0.235992 18 6 0 -0.752223 6.241604 1.266817 19 6 0 0.001894 5.119076 0.966151 20 1 0 0.456628 4.537239 1.761421 21 1 0 -0.909854 6.560120 2.292814 22 8 0 -2.057826 8.084272 0.636031 23 6 0 -2.690334 8.873605 -0.357901 24 1 0 -3.199506 9.676760 0.177535 25 1 0 -1.960817 9.308253 -1.054445 26 1 0 -3.428740 8.293060 -0.926999 27 1 0 -1.582466 7.184720 -1.909674 28 1 0 -0.240035 5.189393 -2.421689 29 1 0 1.180073 3.397487 -1.765621 30 1 0 2.878128 0.251052 -0.214711 31 8 0 1.967173 -1.248011 1.770999 32 1 0 2.810189 -1.338911 2.242365 33 1 0 1.418896 0.187007 3.169999 34 1 0 -0.503330 0.939655 1.880280 35 8 0 -0.740645 -1.053442 2.101971 36 1 0 -0.200148 -1.848400 1.956076 37 1 0 0.384598 -0.957841 -0.338119 38 8 0 -1.294599 0.137739 -0.557765 39 1 0 -1.542018 1.071708 -0.443180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541818 0.000000 3 C 2.526905 1.536907 0.000000 4 O 2.913996 2.459154 1.408579 0.000000 5 C 2.561506 2.918755 2.393330 1.430881 0.000000 6 C 1.534130 2.518051 2.871360 2.456962 1.533551 7 H 2.166037 3.470377 3.842707 3.388441 2.161147 8 O 2.369733 2.957525 3.505771 2.967681 2.432433 9 C 3.684363 4.240914 4.451838 3.512472 2.832988 10 O 4.188995 4.459476 4.174967 2.929981 2.443236 11 C 3.874478 4.253708 3.685609 2.380581 1.526681 12 H 4.277143 4.964990 4.519299 3.324761 2.153705 13 H 4.684183 4.810358 3.922724 2.539944 2.166096 14 C 4.733996 5.080878 5.439334 4.590577 4.209156 15 C 5.656071 6.204703 6.710120 5.897383 5.346118 16 C 6.793322 7.192318 7.754289 6.998842 6.608414 17 C 7.118854 7.220586 7.721607 7.024008 6.916365 18 C 6.403001 6.269647 6.634113 5.955871 6.070898 19 C 5.199538 5.129744 5.402856 4.639741 4.689020 20 H 4.879286 4.545037 4.622800 3.878194 4.209962 21 H 6.998695 6.642092 6.939347 6.344139 6.675907 22 O 8.355959 8.367012 8.895178 8.252010 8.234026 23 C 9.269114 9.441106 10.056821 9.402851 9.238286 24 H 10.183238 10.258459 10.867957 10.249030 10.175668 25 H 9.560636 9.837486 10.365063 9.588317 9.311706 26 H 9.011576 9.283320 10.046621 9.486755 9.246117 27 H 7.590926 8.104789 8.730190 7.982258 7.491737 28 H 5.722784 6.516830 7.051325 6.228763 5.443246 29 H 3.999182 4.874491 5.122601 4.188919 3.178798 30 H 2.898784 3.390730 2.729962 2.080369 1.099660 31 O 2.932020 2.363238 1.422255 2.350210 2.890665 32 H 3.841437 3.211022 1.952872 2.583418 3.270398 33 H 3.478070 2.173980 1.095929 1.994541 3.287434 34 H 2.155974 1.094204 2.142490 2.730891 3.305030 35 O 2.468062 1.413921 2.420906 3.677508 4.220271 36 H 2.704895 1.924577 2.486127 3.810910 4.283177 37 H 1.096044 2.157260 2.815981 3.334622 2.866562 38 O 1.413301 2.463130 3.794075 4.204266 3.793759 39 H 1.922003 2.717206 4.035519 4.254928 3.889635 6 7 8 9 10 6 C 0.000000 7 H 1.103066 0.000000 8 O 1.433023 2.074653 0.000000 9 C 2.381312 2.661396 1.425440 0.000000 10 O 2.816302 3.244153 2.333552 1.410997 0.000000 11 C 2.492392 2.799633 2.788635 2.355364 1.422184 12 H 2.817800 2.677276 3.255866 2.674324 2.080229 13 H 3.444468 3.825353 3.742908 3.268222 2.023676 14 C 3.684838 4.019897 2.376281 1.502048 2.373949 15 C 4.635831 4.709789 3.383176 2.519475 3.527003 16 C 5.903724 6.052192 4.562787 3.810418 4.686766 17 C 6.346606 6.715268 4.933635 4.308608 4.961297 18 C 5.681597 6.246406 4.296252 3.794766 4.208174 19 C 4.369285 4.971853 3.036476 2.518106 2.887667 20 H 4.140449 4.924801 2.984353 2.709031 2.684578 21 H 6.397416 7.072046 5.055985 4.677045 4.913000 22 O 7.666845 8.056323 6.242684 5.669132 6.268515 23 C 8.558963 8.806741 7.152938 6.530492 7.253605 24 H 9.527025 9.825999 8.106619 7.521962 8.183814 25 H 8.700798 8.854603 7.341047 6.535245 7.194871 26 H 8.402427 8.585852 7.017609 6.532966 7.437635 27 H 6.709791 6.728132 5.423998 4.668444 5.599102 28 H 4.641545 4.457419 3.599799 2.728242 3.825404 29 H 2.610221 2.405996 2.056796 1.106349 2.060100 30 H 2.161029 2.420870 3.367787 3.776824 3.374063 31 O 3.456537 4.165190 4.477467 5.423147 5.125737 32 H 4.152600 4.841102 5.143873 5.929903 5.414356 33 H 3.841178 4.865964 4.222453 5.090571 4.695353 34 H 2.800498 3.823679 2.671948 3.911910 4.223725 35 O 3.790320 4.607004 4.260570 5.603355 5.871430 36 H 4.024640 4.734466 4.770324 6.073057 6.238821 37 H 2.150492 2.429196 3.313732 4.503572 4.887013 38 O 2.423214 2.711561 2.714189 4.061854 4.940193 39 H 2.465808 2.844414 2.207170 3.513037 4.537008 11 12 13 14 15 11 C 0.000000 12 H 1.103102 0.000000 13 H 1.092569 1.785746 0.000000 14 C 3.668363 4.041357 4.396597 0.000000 15 C 4.740196 4.860137 5.517556 1.391855 0.000000 16 C 5.997308 6.189356 6.684155 2.430865 1.398244 17 C 6.356504 6.761871 6.907621 2.806757 2.415458 18 C 5.593484 6.193411 6.039179 2.422807 2.781893 19 C 4.240757 4.883123 4.739792 1.404083 2.407927 20 H 3.891339 4.727902 4.239526 2.152966 3.388636 21 H 6.258430 6.967222 6.579677 3.415775 3.867463 22 O 7.676428 8.102093 8.171453 4.167891 3.696487 23 C 8.638943 8.927831 9.199937 5.053895 4.229757 24 H 9.586539 9.924870 10.097681 6.028787 5.289654 25 H 8.561027 8.746116 9.096499 5.111617 4.153250 26 H 8.771032 9.010281 9.439387 5.117048 4.171348 27 H 6.855176 6.923393 7.572698 3.404636 2.149761 28 H 4.826314 4.704045 5.689012 2.150738 1.087820 29 H 2.606232 2.443726 3.599334 2.164586 2.631814 30 H 2.159760 2.403154 2.578858 5.218618 6.272536 31 O 4.298154 4.917970 4.473123 6.587113 7.794014 32 H 4.490328 5.133747 4.430796 7.100591 8.357339 33 H 4.366433 5.312667 4.416507 5.882610 7.211191 34 H 4.370526 5.173713 4.937915 4.458083 5.593716 35 O 5.624431 6.301155 6.128190 6.353903 7.414513 36 H 5.772192 6.377264 6.216648 6.983672 8.056343 37 H 4.282931 4.535716 5.023500 5.686461 6.567985 38 O 4.898076 5.185006 5.821330 4.827720 5.483189 39 H 4.771655 5.113900 5.721711 4.047011 4.655322 16 17 18 19 20 16 C 0.000000 17 C 1.399148 0.000000 18 C 2.424989 1.405478 0.000000 19 C 2.795272 2.419384 1.385338 0.000000 20 H 3.880488 3.405234 2.147281 1.085252 0.000000 21 H 3.397976 2.145569 1.085805 2.160539 2.498340 22 O 2.447080 1.364147 2.344763 3.625440 4.491150 23 C 2.833058 2.388498 3.650125 4.806006 5.761855 24 H 3.899601 3.263698 4.356148 5.625243 6.503129 25 H 2.813184 2.718361 4.031537 5.048192 6.044478 26 H 2.837258 2.722732 4.023063 5.042563 6.035717 27 H 1.083965 2.167922 3.415972 3.879104 4.964272 28 H 2.147739 3.396482 3.869697 3.397195 4.290577 29 H 4.027255 4.827099 4.584588 3.437231 3.776564 30 H 7.581951 7.967760 7.159684 5.776228 5.304729 31 O 8.930700 9.015123 7.983962 6.711922 5.979210 32 H 9.491119 9.525042 8.432478 7.156874 6.348204 33 H 8.131036 7.911665 6.707757 5.584814 4.672747 34 H 6.441531 6.333422 5.343122 4.307952 3.725353 35 O 8.319371 8.287296 7.342704 6.319923 5.727577 36 H 9.047450 9.084325 8.138061 7.040348 6.422276 37 H 7.763999 8.160801 7.463256 6.227078 5.882955 38 O 6.502103 6.907330 6.393781 5.368141 5.272667 39 H 5.596432 5.969885 5.502335 4.555335 4.567796 21 22 23 24 25 21 H 0.000000 22 O 2.527016 0.000000 23 C 3.943173 1.418102 0.000000 24 H 4.407988 2.012379 1.091332 0.000000 25 H 4.456557 2.089318 1.098312 1.785476 0.000000 26 H 4.440165 2.089512 1.098248 1.785264 1.789318 27 H 4.301563 2.741491 2.547097 3.630636 2.320335 28 H 4.955209 4.586321 4.882275 5.970837 4.668560 29 H 5.553463 6.182061 6.851978 7.898471 6.731130 30 H 7.774370 9.297673 10.265315 11.222096 10.303078 31 O 8.337655 10.226450 11.343355 12.189517 11.612362 32 H 8.731321 10.727267 11.887499 12.717113 12.124090 33 H 6.841718 8.993074 10.236642 10.969954 10.604976 34 H 5.650228 7.416884 8.528775 9.300845 8.987231 35 O 7.617833 9.347821 10.411461 11.175271 10.900298 36 H 8.445134 10.190754 11.247974 12.041124 11.689059 37 H 8.069520 9.416698 10.301113 11.234164 10.554941 38 O 7.037102 8.071868 8.848920 9.755115 9.208087 39 H 6.165060 7.113847 7.886413 8.785185 8.269807 26 27 28 29 30 26 H 0.000000 27 H 2.367023 0.000000 28 H 4.694112 2.458782 0.000000 29 H 6.775772 4.689937 2.378668 0.000000 30 H 10.244892 8.416980 6.243469 3.897276 0.000000 31 O 11.288362 9.861959 7.993158 5.891338 2.649541 32 H 11.905628 10.449265 8.583474 6.415193 2.927425 33 H 10.295293 9.153100 7.683937 5.892756 3.686424 34 H 8.397107 7.384384 6.052812 4.708225 4.037006 35 O 10.186148 9.201590 7.725742 6.201467 4.490460 36 H 11.026565 9.922303 8.288362 6.578402 4.312284 37 H 10.023347 8.522935 6.520730 4.651820 2.773868 38 O 8.438018 7.181258 5.486851 4.267186 4.188338 39 H 7.479420 6.286586 4.750262 3.816790 4.501485 31 32 33 34 35 31 O 0.000000 32 H 0.970115 0.000000 33 H 2.077760 2.263764 0.000000 34 H 3.301698 4.037620 2.434092 0.000000 35 O 2.734900 3.565056 2.709800 2.019381 0.000000 36 H 2.256547 3.066540 2.870156 2.805515 0.972307 37 H 2.652757 3.561966 3.832407 3.051262 2.688744 38 O 4.240590 5.183677 4.611042 2.685747 2.966474 39 H 4.753747 5.653755 4.754448 2.548486 3.411195 36 37 38 39 36 H 0.000000 37 H 2.529496 0.000000 38 O 3.385553 2.016989 0.000000 39 H 4.010496 2.800349 0.972956 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.669743 -0.967118 1.047565 2 6 0 -2.888095 -1.381383 -0.421417 3 6 0 -3.424882 -0.194231 -1.236655 4 8 0 -2.613361 0.953300 -1.143368 5 6 0 -2.395532 1.430225 0.187989 6 6 0 -1.852897 0.330045 1.108277 7 1 0 -1.838044 0.704388 2.145774 8 8 0 -0.520246 -0.025100 0.719085 9 6 0 0.368350 1.089421 0.708206 10 8 0 -0.070661 2.068743 -0.207823 11 6 0 -1.370057 2.557823 0.100362 12 1 0 -1.356001 3.103251 1.059083 13 1 0 -1.635352 3.254735 -0.698160 14 6 0 1.731133 0.608430 0.298794 15 6 0 2.776462 0.550000 1.215928 16 6 0 4.039611 0.078361 0.845661 17 6 0 4.257215 -0.342650 -0.470779 18 6 0 3.206532 -0.285281 -1.402520 19 6 0 1.960388 0.183426 -1.019638 20 1 0 1.150446 0.233640 -1.740225 21 1 0 3.400075 -0.615183 -2.418728 22 8 0 5.443528 -0.819647 -0.946210 23 6 0 6.534497 -0.924683 -0.046340 24 1 0 7.368006 -1.316729 -0.631632 25 1 0 6.812037 0.053377 0.369183 26 1 0 6.314404 -1.615979 0.778170 27 1 0 4.834130 0.046808 1.582359 28 1 0 2.615055 0.875830 2.241177 29 1 0 0.384979 1.523289 1.725796 30 1 0 -3.335867 1.819138 0.604843 31 8 0 -4.745065 0.040018 -0.762257 32 1 0 -5.171616 0.669641 -1.364548 33 1 0 -3.438519 -0.443377 -2.303801 34 1 0 -1.923509 -1.672481 -0.848172 35 8 0 -3.744501 -2.497478 -0.563094 36 1 0 -4.639186 -2.177334 -0.357114 37 1 0 -3.647778 -0.785105 1.507600 38 8 0 -2.051566 -1.978683 1.816988 39 1 0 -1.116182 -1.981453 1.549230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6757478 0.1452516 0.1372315 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.2159118926 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000544 -0.000045 -0.000079 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) = -1070.83399681 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000009545 0.000017758 0.000006750 2 6 -0.000000381 -0.000011300 0.000000245 3 6 0.000005200 0.000002998 0.000002857 4 8 -0.000005494 0.000005325 -0.000003226 5 6 -0.000000244 -0.000001104 0.000009541 6 6 0.000013892 -0.000033136 -0.000001148 7 1 -0.000005582 0.000006314 -0.000000105 8 8 0.000003977 0.000030584 -0.000003736 9 6 0.000065272 -0.000106479 0.000099458 10 8 -0.000023515 0.000020302 -0.000014587 11 6 0.000018917 -0.000023395 -0.000007486 12 1 -0.000000181 0.000001605 0.000000587 13 1 -0.000004002 0.000003354 0.000001067 14 6 -0.000019153 0.000016053 0.000439418 15 6 -0.000020526 0.000133762 -0.000085742 16 6 -0.000309499 0.000327143 -0.000020656 17 6 0.000082163 -0.000415925 -0.000490527 18 6 -0.000549491 0.000931169 0.000283846 19 6 0.000401135 -0.000494587 -0.000367799 20 1 0.000033193 -0.000070748 -0.000014408 21 1 0.000079512 -0.000164803 -0.000107595 22 8 0.000251844 -0.000478916 0.000247945 23 6 -0.000024177 0.000407686 -0.000384394 24 1 -0.000054306 0.000117250 0.000037170 25 1 -0.000086102 0.000069205 0.000190175 26 1 0.000172656 -0.000174805 0.000068248 27 1 -0.000006253 -0.000124962 0.000054830 28 1 -0.000006558 0.000006381 0.000075928 29 1 -0.000009586 0.000004789 -0.000006648 30 1 -0.000003433 -0.000002152 -0.000002154 31 8 -0.000003795 -0.000009370 -0.000003500 32 1 0.000003546 0.000003209 -0.000002126 33 1 -0.000000522 0.000000522 -0.000000883 34 1 0.000000037 0.000001957 -0.000002887 35 8 -0.000002347 0.000002531 -0.000008101 36 1 0.000002586 0.000001287 0.000006837 37 1 0.000009240 0.000005317 -0.000004381 38 8 -0.000006692 -0.000002374 0.000012863 39 1 0.000008215 -0.000002445 -0.000005676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931169 RMS 0.000173974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540533 RMS 0.000093142 Search for a local minimum. Step number 6 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 8.09D-06 DEPred=-5.06D-06 R=-1.60D+00 Trust test=-1.60D+00 RLast= 4.20D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00371 0.00509 0.00632 0.00654 0.01105 Eigenvalues --- 0.01384 0.01432 0.01499 0.01511 0.01515 Eigenvalues --- 0.01548 0.01826 0.02114 0.02134 0.02137 Eigenvalues --- 0.02140 0.02143 0.02154 0.02288 0.02311 Eigenvalues --- 0.03045 0.03142 0.03830 0.04363 0.04604 Eigenvalues --- 0.04829 0.04885 0.05245 0.05295 0.05712 Eigenvalues --- 0.06168 0.06344 0.06613 0.06942 0.07016 Eigenvalues --- 0.07089 0.07263 0.08542 0.09129 0.09449 Eigenvalues --- 0.09932 0.10115 0.10259 0.11275 0.11559 Eigenvalues --- 0.11862 0.12668 0.12788 0.15007 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16091 0.16429 0.16972 0.17079 0.17784 Eigenvalues --- 0.18718 0.19287 0.19811 0.20866 0.21192 Eigenvalues --- 0.22129 0.23246 0.24970 0.25465 0.25922 Eigenvalues --- 0.27017 0.27680 0.28318 0.28455 0.28999 Eigenvalues --- 0.31427 0.32509 0.32998 0.33357 0.33363 Eigenvalues --- 0.33723 0.34125 0.34139 0.34324 0.34353 Eigenvalues --- 0.34531 0.34801 0.34843 0.35019 0.35108 Eigenvalues --- 0.35297 0.35460 0.36511 0.38196 0.39409 Eigenvalues --- 0.39812 0.40927 0.41604 0.42070 0.42154 Eigenvalues --- 0.42284 0.42607 0.43422 0.43518 0.43651 Eigenvalues --- 0.46291 0.46723 0.48945 0.52796 0.52906 Eigenvalues --- 0.53352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.98072924D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36721 0.35953 0.27326 Iteration 1 RMS(Cart)= 0.00738800 RMS(Int)= 0.00006113 Iteration 2 RMS(Cart)= 0.00007621 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91361 -0.00001 0.00001 -0.00002 -0.00001 2.91360 R2 2.89908 -0.00001 -0.00008 0.00005 -0.00003 2.89905 R3 2.07122 0.00000 0.00001 -0.00001 0.00000 2.07123 R4 2.67075 -0.00000 -0.00007 0.00004 -0.00002 2.67073 R5 2.90433 -0.00000 -0.00000 -0.00000 -0.00000 2.90433 R6 2.06775 0.00000 0.00001 -0.00001 0.00000 2.06775 R7 2.67192 -0.00000 -0.00005 0.00003 -0.00002 2.67190 R8 2.66183 -0.00000 0.00011 -0.00008 0.00002 2.66185 R9 2.68767 0.00001 -0.00011 0.00009 -0.00002 2.68765 R10 2.07101 -0.00000 -0.00001 0.00001 -0.00000 2.07100 R11 2.70397 -0.00001 -0.00005 0.00003 -0.00002 2.70395 R12 2.89799 -0.00000 -0.00001 0.00001 0.00001 2.89800 R13 2.88501 -0.00000 -0.00005 0.00003 -0.00001 2.88500 R14 2.07806 0.00000 0.00001 -0.00001 0.00001 2.07806 R15 2.08449 -0.00000 -0.00004 0.00003 -0.00001 2.08448 R16 2.70802 0.00002 0.00020 -0.00012 0.00008 2.70810 R17 2.69369 -0.00002 -0.00033 0.00021 -0.00012 2.69357 R18 2.66640 -0.00002 -0.00020 0.00013 -0.00008 2.66632 R19 2.83846 0.00008 0.00058 -0.00028 0.00030 2.83876 R20 2.09070 0.00000 0.00009 -0.00006 0.00003 2.09073 R21 2.68754 0.00002 0.00019 -0.00011 0.00008 2.68762 R22 2.08456 -0.00000 -0.00004 0.00003 -0.00001 2.08455 R23 2.06466 -0.00000 -0.00002 0.00001 -0.00001 2.06465 R24 2.63023 0.00030 0.00095 -0.00030 0.00064 2.63087 R25 2.65333 -0.00040 -0.00146 0.00059 -0.00087 2.65247 R26 2.64230 0.00011 -0.00011 0.00020 0.00009 2.64239 R27 2.05568 -0.00008 -0.00016 -0.00001 -0.00017 2.05552 R28 2.64401 -0.00022 -0.00014 -0.00024 -0.00039 2.64362 R29 2.04840 -0.00010 -0.00030 0.00012 -0.00018 2.04822 R30 2.65597 -0.00014 -0.00065 0.00032 -0.00033 2.65564 R31 2.57786 -0.00014 -0.00017 -0.00002 -0.00019 2.57767 R32 2.61791 0.00050 0.00174 -0.00069 0.00105 2.61896 R33 2.05187 -0.00016 -0.00062 0.00021 -0.00041 2.05146 R34 2.05083 0.00004 0.00010 -0.00000 0.00009 2.05092 R35 2.67982 0.00029 0.00121 -0.00032 0.00088 2.68071 R36 2.06232 0.00013 0.00028 0.00001 0.00029 2.06261 R37 2.07551 -0.00015 -0.00046 0.00016 -0.00030 2.07521 R38 2.07539 -0.00006 -0.00040 0.00015 -0.00025 2.07514 R39 1.83325 0.00000 -0.00000 0.00000 -0.00000 1.83325 R40 1.83739 -0.00000 -0.00000 0.00000 -0.00000 1.83739 R41 1.83862 -0.00001 -0.00003 0.00001 -0.00001 1.83861 A1 1.91803 0.00001 0.00002 0.00000 0.00002 1.91805 A2 1.89457 0.00000 -0.00005 0.00003 -0.00002 1.89455 A3 1.96962 -0.00001 0.00009 -0.00007 0.00002 1.96964 A4 1.89452 -0.00001 -0.00008 0.00000 -0.00008 1.89444 A5 1.92917 0.00000 0.00007 -0.00002 0.00004 1.92922 A6 1.85528 0.00000 -0.00006 0.00006 -0.00000 1.85528 A7 1.92549 -0.00000 -0.00010 0.00006 -0.00004 1.92545 A8 1.89465 -0.00000 0.00003 -0.00005 -0.00002 1.89463 A9 1.97505 0.00000 0.00002 0.00000 0.00002 1.97508 A10 1.88232 0.00000 -0.00005 0.00005 -0.00000 1.88231 A11 1.92306 -0.00000 0.00007 -0.00004 0.00003 1.92310 A12 1.85966 -0.00000 0.00003 -0.00002 0.00001 1.85967 A13 1.97461 0.00000 -0.00016 0.00009 -0.00007 1.97454 A14 1.84886 -0.00000 0.00007 -0.00005 0.00001 1.84887 A15 1.92330 0.00000 0.00004 -0.00002 0.00002 1.92333 A16 1.95898 -0.00000 0.00007 -0.00006 0.00000 1.95899 A17 1.83057 -0.00000 -0.00006 0.00005 -0.00001 1.83056 A18 1.92910 0.00000 0.00005 -0.00000 0.00005 1.92915 A19 2.00519 -0.00000 -0.00001 -0.00001 -0.00003 2.00517 A20 1.95316 0.00000 -0.00004 0.00004 0.00000 1.95316 A21 1.87028 -0.00000 -0.00006 0.00004 -0.00002 1.87026 A22 1.91815 -0.00000 0.00004 -0.00004 0.00001 1.91816 A23 1.90354 -0.00000 0.00007 -0.00003 0.00004 1.90358 A24 1.90584 -0.00000 -0.00004 0.00001 -0.00003 1.90582 A25 1.91232 0.00000 0.00003 -0.00002 0.00001 1.91233 A26 1.97626 -0.00000 -0.00004 0.00003 -0.00001 1.97625 A27 1.90852 0.00000 0.00004 -0.00002 0.00002 1.90854 A28 1.84924 0.00000 0.00001 -0.00001 0.00000 1.84924 A29 1.90258 0.00000 0.00017 -0.00010 0.00007 1.90265 A30 1.92183 -0.00000 -0.00007 0.00006 -0.00000 1.92183 A31 1.90395 -0.00000 -0.00013 0.00005 -0.00008 1.90387 A32 1.96928 0.00000 -0.00001 0.00000 -0.00000 1.96928 A33 1.93229 0.00000 0.00022 -0.00014 0.00008 1.93237 A34 1.89367 0.00000 -0.00008 0.00008 -0.00000 1.89366 A35 1.88491 0.00000 0.00012 -0.00007 0.00005 1.88496 A36 1.90455 0.00000 -0.00003 0.00006 0.00003 1.90458 A37 1.90669 -0.00000 -0.00002 -0.00001 -0.00002 1.90667 A38 1.94190 -0.00001 -0.00020 0.00006 -0.00013 1.94177 A39 1.96305 0.00000 0.00001 -0.00001 0.00000 1.96306 A40 1.95212 -0.00000 -0.00004 0.00002 -0.00002 1.95210 A41 1.90062 0.00000 0.00014 -0.00009 0.00005 1.90067 A42 1.92834 0.00000 -0.00001 0.00001 0.00001 1.92834 A43 1.92488 -0.00000 -0.00010 0.00007 -0.00003 1.92485 A44 1.85754 -0.00000 -0.00010 0.00005 -0.00005 1.85750 A45 1.89960 0.00000 0.00010 -0.00007 0.00004 1.89963 A46 2.11208 0.00011 -0.00030 0.00043 0.00013 2.11222 A47 2.09556 -0.00012 -0.00002 -0.00027 -0.00029 2.09527 A48 2.07533 0.00002 0.00032 -0.00016 0.00016 2.07549 A49 2.11547 0.00011 0.00047 -0.00007 0.00041 2.11588 A50 2.09096 -0.00007 -0.00078 0.00040 -0.00038 2.09058 A51 2.07676 -0.00004 0.00031 -0.00034 -0.00003 2.07673 A52 2.08421 -0.00023 -0.00117 0.00026 -0.00091 2.08330 A53 2.08518 0.00007 0.00047 -0.00010 0.00037 2.08556 A54 2.11379 0.00016 0.00069 -0.00016 0.00053 2.11433 A55 2.08886 0.00026 0.00124 -0.00029 0.00095 2.08981 A56 2.17534 0.00028 0.00055 -0.00012 0.00043 2.17577 A57 2.01899 -0.00054 -0.00179 0.00041 -0.00138 2.01761 A58 2.09791 -0.00007 -0.00044 0.00017 -0.00027 2.09763 A59 2.06552 0.00017 0.00164 -0.00064 0.00099 2.06651 A60 2.11976 -0.00011 -0.00120 0.00048 -0.00072 2.11904 A61 2.10459 -0.00009 -0.00042 0.00009 -0.00033 2.10426 A62 2.08015 -0.00002 0.00016 -0.00024 -0.00008 2.08007 A63 2.09841 0.00011 0.00026 0.00015 0.00041 2.09882 A64 2.06436 0.00025 0.00026 0.00001 0.00027 2.06463 A65 1.84820 0.00010 0.00015 0.00046 0.00061 1.84880 A66 1.94821 0.00003 -0.00089 0.00025 -0.00064 1.94757 A67 1.94856 -0.00032 -0.00120 0.00009 -0.00111 1.94745 A68 1.90690 -0.00007 0.00029 -0.00015 0.00013 1.90703 A69 1.90664 0.00015 0.00051 -0.00002 0.00049 1.90713 A70 1.90408 0.00012 0.00116 -0.00059 0.00057 1.90465 A71 1.88383 -0.00000 0.00007 -0.00006 0.00001 1.88384 A72 1.85064 0.00000 0.00004 -0.00003 0.00001 1.85065 A73 1.84702 -0.00001 0.00007 -0.00007 -0.00001 1.84701 D1 -0.87630 0.00000 -0.00023 0.00016 -0.00006 -0.87636 D2 1.18277 0.00000 -0.00033 0.00022 -0.00010 1.18267 D3 -3.03983 0.00000 -0.00026 0.00017 -0.00009 -3.03992 D4 1.19319 -0.00000 -0.00034 0.00018 -0.00016 1.19303 D5 -3.03094 -0.00000 -0.00044 0.00025 -0.00019 -3.03113 D6 -0.97035 -0.00000 -0.00038 0.00019 -0.00018 -0.97053 D7 -3.03820 -0.00000 -0.00039 0.00023 -0.00016 -3.03836 D8 -0.97914 -0.00000 -0.00049 0.00030 -0.00019 -0.97933 D9 1.08145 -0.00000 -0.00043 0.00024 -0.00019 1.08126 D10 0.86065 -0.00000 0.00007 -0.00011 -0.00004 0.86061 D11 2.98584 0.00000 0.00029 -0.00024 0.00005 2.98590 D12 -1.24756 -0.00000 0.00017 -0.00020 -0.00003 -1.24758 D13 -1.20886 -0.00000 0.00017 -0.00015 0.00001 -1.20885 D14 0.91634 0.00000 0.00039 -0.00028 0.00011 0.91644 D15 2.96612 -0.00000 0.00026 -0.00024 0.00003 2.96614 D16 3.04593 -0.00000 0.00025 -0.00021 0.00004 3.04597 D17 -1.11206 0.00000 0.00047 -0.00034 0.00013 -1.11193 D18 0.93773 -0.00000 0.00035 -0.00030 0.00005 0.93778 D19 1.30519 0.00001 -0.00149 0.00123 -0.00026 1.30494 D20 -0.85056 0.00000 -0.00163 0.00129 -0.00034 -0.85089 D21 -2.90321 0.00001 -0.00153 0.00127 -0.00027 -2.90348 D22 0.95222 -0.00000 0.00026 -0.00012 0.00014 0.95235 D23 -1.20098 -0.00000 0.00023 -0.00006 0.00017 -1.20081 D24 2.99518 -0.00000 0.00011 -0.00001 0.00010 2.99528 D25 -1.11442 0.00000 0.00031 -0.00012 0.00019 -1.11423 D26 3.01557 0.00000 0.00028 -0.00006 0.00022 3.01579 D27 0.92855 0.00000 0.00016 -0.00002 0.00014 0.92870 D28 -3.13772 -0.00000 0.00026 -0.00010 0.00016 -3.13756 D29 0.99227 0.00000 0.00023 -0.00004 0.00019 0.99246 D30 -1.09475 -0.00000 0.00011 0.00001 0.00012 -1.09463 D31 1.26189 0.00000 -0.00029 0.00037 0.00007 1.26197 D32 -0.90297 0.00001 -0.00024 0.00032 0.00008 -0.90289 D33 -2.94044 0.00000 -0.00023 0.00030 0.00006 -2.94037 D34 -0.99439 -0.00000 -0.00027 0.00011 -0.00016 -0.99455 D35 1.09680 -0.00000 -0.00025 0.00006 -0.00019 1.09661 D36 -3.09116 -0.00000 -0.00019 0.00005 -0.00014 -3.09130 D37 -2.95918 -0.00000 0.00065 -0.00059 0.00006 -2.95912 D38 1.16099 -0.00000 0.00077 -0.00063 0.00014 1.16113 D39 -0.87597 -0.00000 0.00077 -0.00065 0.00012 -0.87585 D40 0.93778 0.00000 0.00014 -0.00007 0.00007 0.93785 D41 3.02370 0.00000 0.00016 -0.00007 0.00010 3.02380 D42 -1.18281 0.00000 0.00019 -0.00008 0.00010 -1.18271 D43 -0.87441 -0.00000 -0.00000 0.00005 0.00005 -0.87436 D44 -3.00293 -0.00000 -0.00015 0.00013 -0.00002 -3.00295 D45 1.19217 0.00000 -0.00006 0.00010 0.00004 1.19221 D46 -2.94066 0.00000 0.00005 0.00000 0.00005 -2.94061 D47 1.21400 -0.00000 -0.00010 0.00009 -0.00001 1.21399 D48 -0.87408 0.00000 -0.00001 0.00005 0.00004 -0.87403 D49 1.25325 0.00000 -0.00000 0.00004 0.00004 1.25329 D50 -0.87527 -0.00000 -0.00015 0.00012 -0.00003 -0.87530 D51 -2.96335 0.00000 -0.00006 0.00008 0.00003 -2.96332 D52 -1.24130 -0.00000 0.00000 -0.00006 -0.00006 -1.24136 D53 2.91001 0.00000 0.00006 -0.00010 -0.00004 2.90996 D54 0.82455 -0.00000 -0.00015 0.00003 -0.00012 0.82443 D55 0.87619 -0.00000 -0.00004 -0.00001 -0.00005 0.87614 D56 -1.25569 0.00000 0.00002 -0.00005 -0.00004 -1.25572 D57 2.94205 -0.00000 -0.00020 0.00008 -0.00012 2.94193 D58 2.96144 -0.00000 -0.00003 -0.00003 -0.00006 2.96139 D59 0.82957 -0.00000 0.00003 -0.00007 -0.00004 0.82953 D60 -1.25588 -0.00000 -0.00019 0.00006 -0.00012 -1.25600 D61 3.12827 -0.00000 -0.00016 0.00008 -0.00008 3.12818 D62 0.98516 -0.00000 -0.00009 0.00002 -0.00007 0.98509 D63 -1.10208 -0.00000 -0.00017 0.00007 -0.00010 -1.10218 D64 -1.05891 0.00000 0.00006 -0.00004 0.00002 -1.05889 D65 3.13471 -0.00001 0.00001 -0.00008 -0.00007 3.13464 D66 1.02783 0.00000 0.00023 -0.00016 0.00007 1.02789 D67 1.04001 0.00000 -0.00011 0.00010 -0.00001 1.04000 D68 3.12304 0.00001 -0.00010 0.00015 0.00005 3.12309 D69 -1.03359 -0.00000 -0.00037 0.00027 -0.00010 -1.03369 D70 -1.90533 -0.00001 0.00291 -0.00287 0.00004 -1.90528 D71 1.21397 -0.00001 0.00272 -0.00254 0.00018 1.21414 D72 2.27103 -0.00001 0.00272 -0.00279 -0.00007 2.27096 D73 -0.89286 -0.00002 0.00252 -0.00246 0.00006 -0.89280 D74 0.16590 -0.00001 0.00288 -0.00287 0.00002 0.16592 D75 -2.99799 -0.00001 0.00269 -0.00254 0.00015 -2.99784 D76 -0.97237 -0.00000 0.00021 -0.00014 0.00007 -0.97230 D77 1.14555 0.00000 0.00029 -0.00019 0.00010 1.14565 D78 -3.07990 -0.00000 0.00030 -0.00020 0.00010 -3.07980 D79 3.11956 -0.00000 -0.00015 0.00022 0.00007 3.11963 D80 -0.02233 0.00001 -0.00005 0.00017 0.00012 -0.02221 D81 0.00001 -0.00000 0.00004 -0.00010 -0.00006 -0.00005 D82 3.14131 0.00001 0.00015 -0.00015 -0.00000 3.14130 D83 -3.12083 0.00001 0.00018 -0.00014 0.00004 -3.12079 D84 0.02933 -0.00001 0.00013 -0.00029 -0.00016 0.02917 D85 -0.00107 0.00001 -0.00002 0.00019 0.00017 -0.00090 D86 -3.13410 -0.00001 -0.00006 0.00004 -0.00003 -3.13413 D87 0.00001 0.00001 0.00010 -0.00009 0.00000 0.00001 D88 3.13951 0.00002 0.00026 -0.00012 0.00013 3.13965 D89 -3.14129 -0.00000 -0.00001 -0.00005 -0.00005 -3.14134 D90 -0.00178 0.00001 0.00016 -0.00008 0.00008 -0.00170 D91 0.00100 -0.00002 -0.00026 0.00020 -0.00006 0.00094 D92 3.14111 -0.00005 -0.00037 -0.00037 -0.00074 3.14037 D93 -3.13847 -0.00004 -0.00043 0.00024 -0.00019 -3.13866 D94 0.00164 -0.00006 -0.00053 -0.00034 -0.00087 0.00076 D95 -0.00205 0.00003 0.00029 -0.00012 0.00017 -0.00188 D96 3.13904 0.00001 0.00019 -0.00015 0.00004 3.13907 D97 3.14090 0.00005 0.00038 0.00041 0.00079 -3.14150 D98 -0.00120 0.00004 0.00029 0.00037 0.00066 -0.00054 D99 0.02168 -0.00028 -0.01368 -0.00441 -0.01810 0.00358 D100 -3.12134 -0.00031 -0.01378 -0.00497 -0.01875 -3.14010 D101 0.00209 -0.00002 -0.00015 -0.00008 -0.00023 0.00187 D102 3.13503 -0.00001 -0.00010 0.00008 -0.00003 3.13501 D103 -3.13898 -0.00001 -0.00005 -0.00004 -0.00009 -3.13907 D104 -0.00604 0.00001 -0.00000 0.00011 0.00011 -0.00593 D105 -3.13646 -0.00014 -0.00571 -0.00265 -0.00837 3.13836 D106 -1.06301 -0.00016 -0.00576 -0.00243 -0.00819 -1.07120 D107 1.07338 -0.00021 -0.00577 -0.00295 -0.00872 1.06467 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.041991 0.001800 NO RMS Displacement 0.007394 0.001200 NO Predicted change in Energy=-9.732547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000965 0.007882 0.001475 2 6 0 -0.010673 0.020039 1.543209 3 6 0 1.427187 0.028712 2.085941 4 8 0 2.206912 1.082471 1.570433 5 6 0 2.303081 1.118054 0.143243 6 6 0 0.922078 1.115058 -0.523551 7 1 0 1.049314 0.998784 -1.613061 8 8 0 0.244967 2.350280 -0.260079 9 6 0 0.990927 3.490256 -0.679247 10 8 0 2.225966 3.555872 -0.000150 11 6 0 3.032867 2.406881 -0.226991 12 1 0 3.334822 2.354749 -1.286672 13 1 0 3.926756 2.530596 0.388927 14 6 0 0.191883 4.723604 -0.367784 15 6 0 -0.387876 5.478453 -1.383801 16 6 0 -1.154188 6.612464 -1.097441 17 6 0 -1.341504 6.995272 0.235007 18 6 0 -0.758503 6.239042 1.266077 19 6 0 -0.002637 5.116989 0.965473 20 1 0 0.453184 4.535662 1.760562 21 1 0 -0.915857 6.557012 2.292056 22 8 0 -2.065239 8.079636 0.636232 23 6 0 -2.680607 8.882690 -0.358135 24 1 0 -3.200686 9.678070 0.178735 25 1 0 -1.938596 9.327311 -1.034652 26 1 0 -3.407229 8.308600 -0.948307 27 1 0 -1.591074 7.180549 -1.910576 28 1 0 -0.245991 5.186502 -2.421971 29 1 0 1.176797 3.396568 -1.765855 30 1 0 2.879334 0.252615 -0.214813 31 8 0 1.970972 -1.247230 1.771232 32 1 0 2.814245 -1.337049 2.242345 33 1 0 1.421382 0.187221 3.170329 34 1 0 -0.502220 0.937376 1.881083 35 8 0 -0.737086 -1.055948 2.103317 36 1 0 -0.195670 -1.850292 1.957493 37 1 0 0.387435 -0.959482 -0.337151 38 8 0 -1.293315 0.133745 -0.556536 39 1 0 -1.542074 1.067340 -0.441865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541812 0.000000 3 C 2.526866 1.536905 0.000000 4 O 2.913948 2.459103 1.408590 0.000000 5 C 2.561486 2.918732 2.393309 1.430868 0.000000 6 C 1.534112 2.518053 2.871364 2.456955 1.533555 7 H 2.166033 3.470382 3.842713 3.388461 2.161195 8 O 2.369752 2.957571 3.505872 2.967717 2.432465 9 C 3.684313 4.240863 4.451839 3.512421 2.832945 10 O 4.188969 4.459443 4.175007 2.929984 2.443249 11 C 3.874472 4.253676 3.685586 2.380545 1.526675 12 H 4.277217 4.965021 4.519296 3.324744 2.153732 13 H 4.684143 4.810261 3.922642 2.539859 2.166093 14 C 4.734087 5.080989 5.439554 4.590738 4.209311 15 C 5.656486 6.205156 6.710681 5.897888 5.346606 16 C 6.793971 7.193103 7.755205 6.999669 6.609127 17 C 7.118652 7.220553 7.721695 7.023948 6.916149 18 C 6.403158 6.269933 6.634577 5.956219 6.071126 19 C 5.199256 5.129595 5.402814 4.639549 4.688696 20 H 4.878671 4.544586 4.622462 3.877659 4.209262 21 H 6.998206 6.641697 6.939095 6.343739 6.675419 22 O 8.355678 8.366658 8.894722 8.251323 8.233401 23 C 9.277501 9.449351 10.061829 9.404820 9.240027 24 H 10.187354 10.262336 10.870361 10.250037 10.176767 25 H 9.574953 9.848226 10.369693 9.589009 9.315104 26 H 9.022562 9.297553 10.056579 9.491026 9.246787 27 H 7.591544 8.105504 8.731026 7.983024 7.492427 28 H 5.722869 6.516929 7.051496 6.228892 5.443378 29 H 3.999221 4.874519 5.122644 4.188913 3.178804 30 H 2.898759 3.390704 2.729896 2.080364 1.099662 31 O 2.931874 2.363236 1.422242 2.350212 2.890538 32 H 3.841321 3.211019 1.952868 2.583485 3.270328 33 H 3.478055 2.173994 1.095927 1.994542 3.287414 34 H 2.155954 1.094205 2.142487 2.730742 3.304912 35 O 2.468066 1.413911 2.420923 3.677489 4.220283 36 H 2.704945 1.924576 2.486126 3.810947 4.283262 37 H 1.096046 2.157244 2.815846 3.334509 2.866467 38 O 1.413289 2.463133 3.794054 4.204244 3.793760 39 H 1.921983 2.717085 4.035476 4.254935 3.889748 6 7 8 9 10 6 C 0.000000 7 H 1.103060 0.000000 8 O 1.433064 2.074627 0.000000 9 C 2.381290 2.661363 1.425378 0.000000 10 O 2.816317 3.244178 2.333532 1.410956 0.000000 11 C 2.492425 2.799716 2.788671 2.355366 1.422225 12 H 2.817893 2.677447 3.255936 2.674357 2.080239 13 H 3.444481 3.825451 3.742899 3.268185 2.023674 14 C 3.684977 4.019974 2.376360 1.502208 2.374078 15 C 4.636295 4.710150 3.383594 2.520005 3.527461 16 C 5.904380 6.052660 4.563444 3.811115 4.687457 17 C 6.346348 6.714852 4.933351 4.308276 4.961010 18 C 5.681754 6.246434 4.296344 3.794814 4.208300 19 C 4.368951 4.971423 3.036109 2.517644 2.887245 20 H 4.139754 4.924044 2.983662 2.708266 2.683813 21 H 6.396914 7.071473 5.055442 4.676479 4.912444 22 O 7.666453 8.055944 6.242271 5.668602 6.267684 23 C 8.564042 8.811534 7.158280 6.531587 7.251042 24 H 9.529720 9.828685 8.109352 7.522952 8.183023 25 H 8.711244 8.867160 7.351657 6.540614 7.191890 26 H 8.406567 8.586972 7.022376 6.529365 7.431037 27 H 6.710436 6.728625 5.424637 4.669172 5.599804 28 H 4.641663 4.457481 3.599857 2.728425 3.825538 29 H 2.610266 2.406027 2.056790 1.106364 2.060059 30 H 2.161013 2.420917 3.367810 3.776784 3.374089 31 O 3.456387 4.165030 4.477433 5.423016 5.125681 32 H 4.152506 4.840997 5.143901 5.929844 5.414382 33 H 3.841215 4.865993 4.222615 5.090634 4.695434 34 H 2.800439 3.823619 2.671920 3.911773 4.223571 35 O 3.790320 4.607018 4.260570 5.603272 5.871383 36 H 4.024704 4.734561 4.770387 6.073043 6.238854 37 H 2.150420 2.429164 3.313724 4.503488 4.886941 38 O 2.423227 2.711539 2.714263 4.061894 4.940228 39 H 2.465968 2.844590 2.207373 3.513255 4.537183 11 12 13 14 15 11 C 0.000000 12 H 1.103095 0.000000 13 H 1.092565 1.785760 0.000000 14 C 3.668544 4.041521 4.396723 0.000000 15 C 4.740701 4.860601 5.518014 1.392196 0.000000 16 C 5.998003 6.189924 6.684829 2.431481 1.398291 17 C 6.356249 6.761508 6.907358 2.806263 2.414681 18 C 5.593674 6.193510 6.039339 2.422661 2.781674 19 C 4.240393 4.882699 4.739405 1.403624 2.407936 20 H 3.890609 4.727140 4.238794 2.152546 3.388695 21 H 6.257923 6.966676 6.579120 3.415145 3.867037 22 O 7.675675 8.101392 8.170496 4.167205 3.695975 23 C 8.636960 8.925334 9.195893 5.054630 4.230536 24 H 9.586031 9.924279 10.096088 6.029506 5.290577 25 H 8.559211 8.745803 9.089789 5.116421 4.164173 26 H 8.765010 9.001004 9.431906 5.113004 4.161235 27 H 6.855887 6.924020 7.573389 3.405249 2.149955 28 H 4.826503 4.704248 5.689183 2.150742 1.087733 29 H 2.606257 2.443783 3.599342 2.164644 2.632188 30 H 2.159765 2.403189 2.578913 5.218768 6.273005 31 O 4.298028 4.917837 4.473011 6.587216 7.794435 32 H 4.490259 5.133647 4.430747 7.100779 8.357846 33 H 4.366412 5.312653 4.416390 5.882914 7.211841 34 H 4.370384 5.173635 4.937682 4.458105 5.594097 35 O 5.624417 6.301216 6.128120 6.353939 7.414872 36 H 5.772256 6.377409 6.216669 6.983783 8.056779 37 H 4.282855 4.535726 5.023408 5.686532 6.568379 38 O 4.898121 5.185133 5.821334 4.827861 5.483620 39 H 4.771857 5.114219 5.721838 4.047266 4.655892 16 17 18 19 20 16 C 0.000000 17 C 1.398944 0.000000 18 C 2.425330 1.405304 0.000000 19 C 2.796092 2.419524 1.385894 0.000000 20 H 3.881357 3.405570 2.148070 1.085301 0.000000 21 H 3.398317 2.145856 1.085586 2.160431 2.498522 22 O 2.447085 1.364045 2.343512 3.624915 4.490693 23 C 2.833805 2.389008 3.649852 4.806659 5.762480 24 H 3.900605 3.264526 4.355856 5.625828 6.503637 25 H 2.826593 2.721572 4.027825 5.047301 6.041003 26 H 2.824059 2.718874 4.025209 5.043826 6.039521 27 H 1.083872 2.167980 3.416245 3.879829 4.965044 28 H 2.147690 3.395781 3.869393 3.396885 4.290223 29 H 4.027687 4.826589 4.584502 3.436722 3.775813 30 H 7.582613 7.967512 7.159903 5.775895 5.304037 31 O 8.931445 9.015062 7.984328 6.711755 5.978766 32 H 9.491965 9.525085 8.432958 7.156803 6.347871 33 H 8.132107 7.911966 6.708398 5.584964 4.672664 34 H 6.442304 6.333409 5.343367 4.307793 3.724914 35 O 8.320058 8.287222 7.342908 6.319750 5.727157 36 H 9.048183 9.084267 8.138314 7.040196 6.421854 37 H 7.764600 8.160559 7.463395 6.226755 5.882290 38 O 6.502748 6.907200 6.393949 5.367967 5.272198 39 H 5.597199 5.969821 5.502504 4.555230 4.567384 21 22 23 24 25 21 H 0.000000 22 O 2.526107 0.000000 23 C 3.942922 1.418569 0.000000 24 H 4.407672 2.013339 1.091486 0.000000 25 H 4.448318 2.089158 1.098154 1.785557 0.000000 26 H 4.446902 2.089049 1.098117 1.785590 1.789444 27 H 4.301956 2.742156 2.548419 3.632311 2.344483 28 H 4.954701 4.586119 4.883501 5.972276 4.683573 29 H 5.552859 6.181581 6.852648 7.899434 6.738994 30 H 7.773885 9.297061 10.267020 11.223223 10.307022 31 O 8.337340 10.225931 11.348422 12.191976 11.618030 32 H 8.731113 10.726739 11.891130 12.718912 12.126697 33 H 6.841657 8.992685 10.241462 10.972208 10.607193 34 H 5.649805 7.416506 8.537416 9.304807 8.997537 35 O 7.617396 9.347471 10.421734 11.180003 10.913410 36 H 8.444723 10.190412 11.257617 12.045631 11.701689 37 H 8.069013 9.416408 10.309300 11.238250 10.569533 38 O 7.036710 8.071911 8.860473 9.760780 9.228576 39 H 6.164654 7.113950 7.898288 8.790950 8.290701 26 27 28 29 30 26 H 0.000000 27 H 2.344542 0.000000 28 H 4.681090 2.459064 0.000000 29 H 6.768289 4.690477 2.378798 0.000000 30 H 10.244891 8.417627 6.243593 3.897282 0.000000 31 O 11.297558 9.862624 7.993171 5.891227 2.649346 32 H 11.913250 10.450027 8.583566 6.415140 2.927267 33 H 10.307057 9.154076 7.684188 5.892846 3.686338 34 H 8.413053 7.385085 6.052850 4.708171 4.036903 35 O 10.204745 9.202201 7.725774 6.201478 4.490497 36 H 11.043589 9.922963 8.288468 6.578489 4.312399 37 H 10.033460 8.523513 6.520799 4.651823 2.773754 38 O 8.452832 7.181889 5.486992 4.267308 4.188306 39 H 7.494740 6.287355 4.750594 3.817134 4.501576 31 32 33 34 35 31 O 0.000000 32 H 0.970115 0.000000 33 H 2.077781 2.263763 0.000000 34 H 3.301704 4.037630 2.434159 0.000000 35 O 2.735041 3.565151 2.709791 2.019379 0.000000 36 H 2.256705 3.066618 2.870068 2.805514 0.972306 37 H 2.652483 3.561708 3.832282 3.051248 2.688817 38 O 4.240420 5.183533 4.611069 2.685822 2.966408 39 H 4.753581 5.653635 4.754432 2.548387 3.410911 36 37 38 39 36 H 0.000000 37 H 2.529613 0.000000 38 O 3.385494 2.016977 0.000000 39 H 4.010274 2.800353 0.972949 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.671427 -0.965482 1.047648 2 6 0 -2.889766 -1.380265 -0.421184 3 6 0 -3.425295 -0.193004 -1.237087 4 8 0 -2.612613 0.953751 -1.144196 5 6 0 -2.394700 1.431152 0.186964 6 6 0 -1.853384 0.330924 1.107977 7 1 0 -1.838417 0.705732 2.145299 8 8 0 -0.520911 -0.025677 0.719362 9 6 0 0.368670 1.087975 0.708110 10 8 0 -0.069091 2.067227 -0.208530 11 6 0 -1.368149 2.557736 0.099000 12 1 0 -1.353818 3.103719 1.057392 13 1 0 -1.632512 3.254405 -0.700039 14 6 0 1.731295 0.605431 0.299414 15 6 0 2.776613 0.546474 1.217044 16 6 0 4.039645 0.073570 0.847816 17 6 0 4.256473 -0.348061 -0.468336 18 6 0 3.206550 -0.290483 -1.400659 19 6 0 1.960202 0.179830 -1.018397 20 1 0 1.150274 0.230509 -1.739042 21 1 0 3.399418 -0.620893 -2.416596 22 8 0 5.442071 -0.825727 -0.944582 23 6 0 6.540621 -0.910106 -0.051045 24 1 0 7.370164 -1.314884 -0.633587 25 1 0 6.820223 0.077286 0.339881 26 1 0 6.326318 -1.582663 0.790146 27 1 0 4.833838 0.041545 1.584709 28 1 0 2.614878 0.872966 2.241938 29 1 0 0.385489 1.522406 1.725474 30 1 0 -3.334784 1.821160 0.603370 31 8 0 -4.745292 0.042790 -0.762975 32 1 0 -5.171174 0.672482 -1.365665 33 1 0 -3.438992 -0.442629 -2.304118 34 1 0 -1.925311 -1.672380 -0.847542 35 8 0 -3.747081 -2.495686 -0.562566 36 1 0 -4.641560 -2.174679 -0.357038 37 1 0 -3.649420 -0.782233 1.507283 38 8 0 -2.054529 -1.977266 1.817788 39 1 0 -1.119124 -1.981293 1.550146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6763827 0.1451844 0.1371980 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1822740585 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000231 0.000013 0.000091 Ang= 0.03 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) = -1070.83400665 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000001832 -0.000001775 0.000001867 2 6 0.000000604 -0.000002795 0.000001091 3 6 0.000000492 0.000016342 -0.000005519 4 8 -0.000002881 -0.000001305 0.000004213 5 6 0.000001752 -0.000002632 -0.000000033 6 6 0.000001627 -0.000000310 0.000001764 7 1 0.000000086 0.000000722 -0.000000021 8 8 0.000004481 0.000006863 0.000009739 9 6 0.000019049 -0.000010014 0.000007148 10 8 -0.000002265 0.000007708 -0.000000527 11 6 0.000000173 -0.000001380 -0.000003446 12 1 0.000000038 -0.000000589 -0.000000767 13 1 -0.000000677 0.000000244 -0.000000188 14 6 -0.000026623 0.000015823 0.000039317 15 6 0.000023800 -0.000004815 -0.000006042 16 6 -0.000063736 0.000090194 -0.000012713 17 6 0.000089977 -0.000063856 -0.000146060 18 6 -0.000158172 0.000217906 0.000086078 19 6 0.000049170 -0.000110822 -0.000059170 20 1 0.000008458 -0.000012458 -0.000008129 21 1 0.000022281 -0.000032410 -0.000025129 22 8 0.000041914 -0.000066015 0.000106440 23 6 -0.000047040 0.000035572 -0.000123915 24 1 0.000007931 -0.000008817 0.000032886 25 1 0.000004523 -0.000014979 0.000033956 26 1 0.000005359 0.000007147 0.000036339 27 1 0.000029398 -0.000041307 0.000019597 28 1 -0.000000260 -0.000005378 0.000011357 29 1 -0.000007504 -0.000007160 -0.000002273 30 1 -0.000002196 0.000000063 -0.000001180 31 8 -0.000003946 -0.000013689 0.000003948 32 1 0.000004128 0.000003141 -0.000001978 33 1 -0.000000917 -0.000002783 0.000000423 34 1 0.000000008 0.000001097 0.000000377 35 8 -0.000001436 -0.000002165 -0.000005133 36 1 0.000002017 -0.000000226 0.000003697 37 1 0.000004572 0.000002874 -0.000003710 38 8 -0.000006365 -0.000001953 0.000014484 39 1 0.000004014 0.000003938 -0.000008786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217906 RMS 0.000040819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189013 RMS 0.000021875 Search for a local minimum. Step number 7 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.84D-06 DEPred=-9.73D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 4.2426D-01 9.0454D-02 Trust test= 1.01D+00 RLast= 3.02D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00372 0.00503 0.00548 0.00654 0.01105 Eigenvalues --- 0.01384 0.01465 0.01511 0.01515 0.01519 Eigenvalues --- 0.01584 0.01886 0.02112 0.02136 0.02139 Eigenvalues --- 0.02142 0.02143 0.02154 0.02308 0.02363 Eigenvalues --- 0.03046 0.03142 0.03830 0.04364 0.04603 Eigenvalues --- 0.04829 0.04886 0.05245 0.05295 0.05712 Eigenvalues --- 0.06170 0.06345 0.06615 0.06945 0.07018 Eigenvalues --- 0.07089 0.07263 0.08542 0.09129 0.09862 Eigenvalues --- 0.09962 0.10116 0.10260 0.11291 0.11560 Eigenvalues --- 0.11873 0.12738 0.14323 0.15008 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16086 0.16487 0.16970 0.17247 0.17785 Eigenvalues --- 0.18718 0.19291 0.19815 0.20872 0.21844 Eigenvalues --- 0.22677 0.23206 0.24702 0.25346 0.25921 Eigenvalues --- 0.27677 0.28310 0.28455 0.28998 0.29280 Eigenvalues --- 0.31554 0.32532 0.32996 0.33356 0.33363 Eigenvalues --- 0.33723 0.34125 0.34140 0.34326 0.34529 Eigenvalues --- 0.34665 0.34793 0.34843 0.35088 0.35105 Eigenvalues --- 0.35287 0.35492 0.37571 0.38168 0.39387 Eigenvalues --- 0.39553 0.41060 0.41779 0.42138 0.42154 Eigenvalues --- 0.42406 0.42906 0.43428 0.43521 0.43659 Eigenvalues --- 0.46351 0.46747 0.48656 0.52796 0.52906 Eigenvalues --- 0.53352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.06745707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27648 -0.00533 -0.13570 -0.13545 Iteration 1 RMS(Cart)= 0.00122265 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91360 -0.00000 -0.00001 0.00000 -0.00000 2.91360 R2 2.89905 0.00000 0.00003 -0.00002 0.00001 2.89906 R3 2.07123 0.00000 -0.00000 0.00001 0.00000 2.07123 R4 2.67073 -0.00000 0.00002 -0.00002 0.00000 2.67073 R5 2.90433 -0.00000 -0.00000 -0.00001 -0.00001 2.90432 R6 2.06775 0.00000 -0.00000 0.00001 0.00000 2.06775 R7 2.67190 0.00000 0.00002 -0.00001 0.00000 2.67191 R8 2.66185 -0.00000 -0.00004 0.00003 -0.00001 2.66184 R9 2.68765 0.00001 0.00004 -0.00002 0.00003 2.68768 R10 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 R11 2.70395 0.00000 0.00002 -0.00002 0.00000 2.70395 R12 2.89800 -0.00000 0.00001 -0.00002 -0.00001 2.89799 R13 2.88500 0.00000 0.00002 -0.00002 0.00000 2.88500 R14 2.07806 -0.00000 -0.00000 0.00000 -0.00000 2.07806 R15 2.08448 0.00000 0.00001 -0.00001 0.00000 2.08448 R16 2.70810 0.00000 -0.00007 0.00007 -0.00000 2.70810 R17 2.69357 -0.00000 0.00011 -0.00012 -0.00000 2.69357 R18 2.66632 -0.00000 0.00007 -0.00007 -0.00000 2.66632 R19 2.83876 0.00001 -0.00018 0.00020 0.00002 2.83878 R20 2.09073 0.00000 -0.00003 0.00003 0.00000 2.09073 R21 2.68762 0.00000 -0.00006 0.00006 -0.00000 2.68761 R22 2.08455 0.00000 0.00002 -0.00001 0.00000 2.08455 R23 2.06465 -0.00000 0.00001 -0.00001 -0.00000 2.06465 R24 2.63087 0.00002 -0.00025 0.00028 0.00003 2.63090 R25 2.65247 -0.00006 0.00042 -0.00052 -0.00010 2.65236 R26 2.64239 0.00004 0.00007 0.00002 0.00009 2.64248 R27 2.05552 -0.00001 0.00003 -0.00005 -0.00003 2.05549 R28 2.64362 -0.00002 -0.00004 -0.00006 -0.00010 2.64353 R29 2.04822 -0.00005 0.00009 -0.00020 -0.00011 2.04811 R30 2.65564 -0.00006 0.00020 -0.00030 -0.00010 2.65554 R31 2.57767 -0.00002 0.00003 0.00004 0.00007 2.57774 R32 2.61896 0.00010 -0.00049 0.00070 0.00021 2.61917 R33 2.05146 -0.00004 0.00017 -0.00027 -0.00010 2.05136 R34 2.05092 0.00000 -0.00002 0.00003 0.00001 2.05094 R35 2.68071 0.00004 -0.00030 0.00048 0.00018 2.68089 R36 2.06261 0.00001 -0.00005 0.00006 0.00001 2.06262 R37 2.07521 -0.00002 0.00012 -0.00020 -0.00007 2.07514 R38 2.07514 -0.00003 0.00011 -0.00018 -0.00007 2.07507 R39 1.83325 0.00000 0.00000 0.00000 0.00001 1.83326 R40 1.83739 0.00000 0.00000 0.00000 0.00000 1.83739 R41 1.83861 0.00000 0.00001 -0.00000 0.00000 1.83861 A1 1.91805 0.00000 -0.00000 0.00004 0.00004 1.91809 A2 1.89455 0.00000 0.00002 -0.00000 0.00001 1.89456 A3 1.96964 -0.00000 -0.00004 -0.00000 -0.00004 1.96960 A4 1.89444 -0.00000 0.00002 -0.00006 -0.00004 1.89440 A5 1.92922 0.00000 -0.00002 0.00001 -0.00001 1.92920 A6 1.85528 0.00000 0.00003 0.00001 0.00003 1.85531 A7 1.92545 -0.00000 0.00003 -0.00000 0.00003 1.92549 A8 1.89463 -0.00000 -0.00002 0.00000 -0.00001 1.89462 A9 1.97508 -0.00000 -0.00000 -0.00002 -0.00002 1.97505 A10 1.88231 0.00000 0.00002 -0.00002 0.00001 1.88232 A11 1.92310 -0.00000 -0.00002 0.00001 -0.00002 1.92308 A12 1.85967 0.00000 -0.00001 0.00002 0.00001 1.85969 A13 1.97454 0.00000 0.00005 -0.00002 0.00003 1.97457 A14 1.84887 -0.00000 -0.00003 0.00002 -0.00001 1.84886 A15 1.92333 0.00000 -0.00001 0.00000 -0.00001 1.92332 A16 1.95899 0.00000 -0.00003 0.00005 0.00002 1.95901 A17 1.83056 0.00000 0.00002 -0.00002 0.00000 1.83057 A18 1.92915 -0.00000 -0.00001 -0.00003 -0.00004 1.92910 A19 2.00517 -0.00000 -0.00000 -0.00000 -0.00000 2.00517 A20 1.95316 -0.00000 0.00002 -0.00003 -0.00001 1.95315 A21 1.87026 0.00000 0.00002 -0.00002 0.00000 1.87026 A22 1.91816 0.00000 -0.00002 0.00003 0.00002 1.91817 A23 1.90358 -0.00000 -0.00002 0.00001 -0.00001 1.90357 A24 1.90582 -0.00000 0.00001 -0.00002 -0.00001 1.90581 A25 1.91233 0.00000 -0.00001 0.00002 0.00001 1.91234 A26 1.97625 -0.00000 0.00001 -0.00001 0.00000 1.97625 A27 1.90854 0.00000 -0.00001 0.00001 -0.00000 1.90854 A28 1.84924 0.00000 -0.00000 0.00002 0.00002 1.84926 A29 1.90265 0.00000 -0.00006 0.00004 -0.00001 1.90263 A30 1.92183 0.00000 0.00003 -0.00002 0.00001 1.92184 A31 1.90387 -0.00000 0.00004 -0.00005 -0.00002 1.90386 A32 1.96928 -0.00000 0.00000 -0.00001 -0.00001 1.96927 A33 1.93237 0.00000 -0.00008 0.00004 -0.00003 1.93234 A34 1.89366 -0.00000 0.00004 -0.00006 -0.00003 1.89364 A35 1.88496 0.00000 -0.00004 0.00007 0.00004 1.88500 A36 1.90458 -0.00001 0.00002 -0.00008 -0.00006 1.90452 A37 1.90667 0.00000 0.00000 0.00002 0.00002 1.90669 A38 1.94177 0.00000 0.00005 0.00001 0.00006 1.94183 A39 1.96306 -0.00000 -0.00000 -0.00001 -0.00002 1.96304 A40 1.95210 0.00000 0.00001 -0.00002 -0.00001 1.95210 A41 1.90067 0.00000 -0.00005 0.00005 0.00000 1.90067 A42 1.92834 -0.00000 0.00000 -0.00001 -0.00000 1.92834 A43 1.92485 0.00000 0.00004 -0.00003 0.00001 1.92486 A44 1.85750 -0.00000 0.00003 -0.00004 -0.00001 1.85749 A45 1.89963 0.00000 -0.00004 0.00004 0.00000 1.89963 A46 2.11222 0.00003 0.00017 -0.00005 0.00012 2.11234 A47 2.09527 -0.00004 -0.00007 -0.00012 -0.00019 2.09508 A48 2.07549 0.00001 -0.00010 0.00017 0.00007 2.07556 A49 2.11588 0.00001 -0.00010 0.00014 0.00004 2.11592 A50 2.09058 -0.00001 0.00025 -0.00030 -0.00005 2.09053 A51 2.07673 0.00000 -0.00014 0.00016 0.00001 2.07674 A52 2.08330 -0.00005 0.00028 -0.00049 -0.00021 2.08309 A53 2.08556 -0.00000 -0.00011 0.00008 -0.00003 2.08553 A54 2.11433 0.00005 -0.00017 0.00041 0.00024 2.11456 A55 2.08981 0.00006 -0.00030 0.00059 0.00029 2.09010 A56 2.17577 0.00012 -0.00013 0.00048 0.00035 2.17611 A57 2.01761 -0.00019 0.00043 -0.00107 -0.00063 2.01697 A58 2.09763 -0.00003 0.00012 -0.00027 -0.00015 2.09748 A59 2.06651 0.00005 -0.00047 0.00072 0.00025 2.06677 A60 2.11904 -0.00001 0.00034 -0.00045 -0.00011 2.11893 A61 2.10426 -0.00001 0.00010 -0.00014 -0.00004 2.10422 A62 2.08007 -0.00001 -0.00009 -0.00001 -0.00010 2.07997 A63 2.09882 0.00002 -0.00001 0.00015 0.00014 2.09896 A64 2.06463 0.00007 -0.00005 0.00017 0.00012 2.06476 A65 1.84880 -0.00005 0.00009 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0.99246 -0.00000 -0.00005 -0.00014 -0.00019 0.99227 D30 -1.09463 -0.00000 -0.00002 -0.00011 -0.00013 -1.09476 D31 1.26197 0.00000 0.00015 0.00004 0.00019 1.26216 D32 -0.90289 0.00000 0.00013 0.00005 0.00018 -0.90271 D33 -2.94037 0.00000 0.00012 0.00005 0.00017 -2.94020 D34 -0.99455 0.00000 0.00008 -0.00006 0.00002 -0.99453 D35 1.09661 0.00000 0.00006 -0.00001 0.00005 1.09666 D36 -3.09130 -0.00000 0.00005 -0.00003 0.00002 -3.09128 D37 -2.95912 -0.00000 -0.00027 0.00005 -0.00022 -2.95934 D38 1.16113 -0.00000 -0.00030 0.00003 -0.00027 1.16086 D39 -0.87585 -0.00000 -0.00031 0.00004 -0.00027 -0.87611 D40 0.93785 0.00000 -0.00004 0.00010 0.00005 0.93791 D41 3.02380 0.00000 -0.00005 0.00008 0.00003 3.02383 D42 -1.18271 0.00000 -0.00006 0.00011 0.00006 -1.18265 D43 -0.87436 -0.00000 0.00001 -0.00004 -0.00002 -0.87439 D44 -3.00295 -0.00000 0.00006 -0.00007 -0.00001 -3.00296 D45 1.19221 0.00000 0.00004 -0.00003 0.00001 1.19222 D46 -2.94061 -0.00000 -0.00001 -0.00000 -0.00001 -2.94062 D47 1.21399 -0.00000 0.00004 -0.00004 -0.00000 1.21399 D48 -0.87403 0.00000 0.00001 0.00001 0.00002 -0.87401 D49 1.25329 -0.00000 0.00001 -0.00002 -0.00001 1.25327 D50 -0.87530 -0.00000 0.00006 -0.00006 -0.00000 -0.87530 D51 -2.96332 0.00000 0.00003 -0.00001 0.00002 -2.96330 D52 -1.24136 0.00000 -0.00001 0.00003 0.00002 -1.24134 D53 2.90996 0.00000 -0.00004 0.00004 0.00001 2.90997 D54 0.82443 0.00000 0.00004 -0.00003 0.00001 0.82444 D55 0.87614 0.00000 0.00001 -0.00000 0.00000 0.87614 D56 -1.25572 -0.00000 -0.00002 0.00001 -0.00001 -1.25573 D57 2.94193 -0.00000 0.00006 -0.00007 -0.00001 2.94192 D58 2.96139 -0.00000 -0.00000 -0.00001 -0.00001 2.96138 D59 0.82953 -0.00000 -0.00002 0.00000 -0.00002 0.82951 D60 -1.25600 -0.00000 0.00005 -0.00007 -0.00002 -1.25603 D61 3.12818 -0.00000 0.00005 -0.00002 0.00003 3.12821 D62 0.98509 0.00000 0.00002 -0.00001 0.00001 0.98510 D63 -1.10218 0.00000 0.00005 -0.00002 0.00003 -1.10215 D64 -1.05889 -0.00000 -0.00002 -0.00002 -0.00004 -1.05894 D65 3.13464 0.00000 -0.00002 0.00009 0.00006 3.13470 D66 1.02789 -0.00000 -0.00008 0.00007 -0.00001 1.02788 D67 1.04000 0.00000 0.00005 0.00003 0.00007 1.04007 D68 3.12309 -0.00000 0.00006 -0.00007 -0.00002 3.12307 D69 -1.03369 0.00000 0.00014 -0.00010 0.00004 -1.03366 D70 -1.90528 -0.00002 -0.00128 -0.00078 -0.00206 -1.90735 D71 1.21414 -0.00001 -0.00117 -0.00070 -0.00187 1.21228 D72 2.27096 -0.00001 -0.00122 -0.00074 -0.00197 2.26899 D73 -0.89280 -0.00001 -0.00111 -0.00067 -0.00177 -0.89457 D74 0.16592 -0.00001 -0.00127 -0.00072 -0.00200 0.16392 D75 -2.99784 -0.00001 -0.00116 -0.00064 -0.00180 -2.99964 D76 -0.97230 -0.00000 -0.00007 0.00001 -0.00006 -0.97236 D77 1.14565 -0.00000 -0.00010 0.00005 -0.00005 1.14560 D78 -3.07980 -0.00000 -0.00011 0.00006 -0.00005 -3.07985 D79 3.11963 0.00000 0.00008 0.00018 0.00026 3.11989 D80 -0.02221 0.00001 0.00006 0.00029 0.00034 -0.02187 D81 -0.00005 0.00000 -0.00003 0.00010 0.00007 0.00002 D82 3.14130 0.00000 -0.00006 0.00021 0.00015 3.14145 D83 -3.12079 -0.00001 -0.00006 -0.00021 -0.00027 -3.12106 D84 0.02917 -0.00000 -0.00010 -0.00014 -0.00024 0.02893 D85 -0.00090 -0.00000 0.00005 -0.00014 -0.00008 -0.00098 D86 -3.13413 -0.00000 0.00002 -0.00006 -0.00005 -3.13417 D87 0.00001 0.00000 -0.00004 0.00015 0.00011 0.00012 D88 3.13965 0.00000 -0.00007 0.00026 0.00020 3.13984 D89 -3.14134 0.00000 -0.00001 0.00004 0.00003 -3.14131 D90 -0.00170 0.00000 -0.00004 0.00016 0.00011 -0.00158 D91 0.00094 -0.00000 0.00009 -0.00036 -0.00027 0.00067 D92 3.14037 0.00001 -0.00004 0.00051 0.00046 3.14083 D93 -3.13866 -0.00000 0.00012 -0.00048 -0.00036 -3.13902 D94 0.00076 0.00001 -0.00001 0.00039 0.00038 0.00114 D95 -0.00188 0.00000 -0.00007 0.00033 0.00026 -0.00162 D96 3.13907 0.00000 -0.00007 0.00031 0.00024 3.13931 D97 -3.14150 -0.00001 0.00005 -0.00046 -0.00041 3.14128 D98 -0.00054 -0.00001 0.00005 -0.00048 -0.00043 -0.00097 D99 0.00358 0.00001 0.00075 -0.00040 0.00035 0.00394 D100 -3.14010 0.00002 0.00062 0.00044 0.00106 -3.13903 D101 0.00187 -0.00000 0.00000 -0.00008 -0.00008 0.00178 D102 3.13501 -0.00000 0.00004 -0.00016 -0.00012 3.13489 D103 -3.13907 -0.00000 -0.00000 -0.00006 -0.00006 -3.13913 D104 -0.00593 -0.00000 0.00003 -0.00013 -0.00010 -0.00603 D105 3.13836 0.00001 -0.00002 0.00021 0.00019 3.13854 D106 -1.07120 -0.00001 0.00004 0.00001 0.00005 -1.07114 D107 1.06467 0.00002 -0.00009 0.00039 0.00030 1.06496 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006008 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-2.505733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000976 0.007649 0.002034 2 6 0 -0.010341 0.020055 1.543767 3 6 0 1.427619 0.029126 2.086222 4 8 0 2.207098 1.082852 1.570294 5 6 0 2.302993 1.118074 0.143077 6 6 0 0.921863 1.114789 -0.523439 7 1 0 1.048907 0.998254 -1.612944 8 8 0 0.244691 2.350021 -0.260172 9 6 0 0.990470 3.489942 -0.679808 10 8 0 2.225603 3.555843 -0.000914 11 6 0 3.032576 2.406880 -0.227634 12 1 0 3.334330 2.354507 -1.287363 13 1 0 3.926572 2.530843 0.388078 14 6 0 0.191390 4.723300 -0.368430 15 6 0 -0.386722 5.479335 -1.384527 16 6 0 -1.152815 6.613558 -1.098184 17 6 0 -1.341319 6.995205 0.234376 18 6 0 -0.760245 6.237802 1.265599 19 6 0 -0.004568 5.115510 0.964904 20 1 0 0.450005 4.533114 1.759935 21 1 0 -0.918704 6.554781 2.291656 22 8 0 -2.065259 8.079201 0.636342 23 6 0 -2.680300 8.883372 -0.357460 24 1 0 -3.200321 9.678165 0.180352 25 1 0 -1.937973 9.328602 -1.033164 26 1 0 -3.406880 8.309951 -0.948263 27 1 0 -1.588495 7.182388 -1.911367 28 1 0 -0.243749 5.188111 -2.422736 29 1 0 1.176162 3.395994 -1.766426 30 1 0 2.879244 0.252595 -0.214882 31 8 0 1.971535 -1.246851 1.771815 32 1 0 2.815011 -1.336293 2.242642 33 1 0 1.421979 0.187923 3.170568 34 1 0 -0.502029 0.937338 1.881588 35 8 0 -0.736390 -1.056019 2.104184 36 1 0 -0.194743 -1.850235 1.958516 37 1 0 0.387431 -0.959733 -0.336534 38 8 0 -1.293479 0.133348 -0.555660 39 1 0 -1.542058 1.067057 -0.441508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541811 0.000000 3 C 2.526892 1.536902 0.000000 4 O 2.913948 2.459121 1.408583 0.000000 5 C 2.561485 2.918748 2.393303 1.430869 0.000000 6 C 1.534116 2.518092 2.871373 2.456943 1.533549 7 H 2.166035 3.470404 3.842715 3.388446 2.161179 8 O 2.369770 2.957699 3.505914 2.967721 2.432470 9 C 3.684323 4.240993 4.451883 3.512438 2.832951 10 O 4.188955 4.459516 4.175002 2.929970 2.443244 11 C 3.874466 4.253720 3.685584 2.380548 1.526676 12 H 4.277213 4.965057 4.519294 3.324750 2.153736 13 H 4.684139 4.810296 3.922632 2.539862 2.166091 14 C 4.734091 5.081113 5.439563 4.590708 4.209295 15 C 5.657800 6.206473 6.711386 5.898130 5.346844 16 C 6.795237 7.194403 7.755889 6.999893 6.609364 17 C 7.118738 7.220715 7.721567 7.023664 6.915925 18 C 6.402179 6.268981 6.633840 5.955794 6.070841 19 C 5.197824 5.128233 5.401834 4.638997 4.688255 20 H 4.875801 4.541624 4.620400 3.876552 4.208361 21 H 6.996394 6.639812 6.937694 6.342950 6.674842 22 O 8.355451 8.366358 8.894158 8.250709 8.232996 23 C 9.278280 9.449960 10.062020 9.404840 9.240325 24 H 10.187565 10.262260 10.869872 10.249465 10.176592 25 H 9.576208 9.849131 10.370054 9.589160 9.315691 26 H 9.023938 9.298874 10.057461 9.491619 9.247527 27 H 7.593300 8.107253 8.731942 7.983285 7.492685 28 H 5.725001 6.518929 7.052609 6.229294 5.443758 29 H 3.999248 4.874642 5.122687 4.188932 3.178815 30 H 2.898744 3.390667 2.729878 2.080375 1.099661 31 O 2.932012 2.363237 1.422257 2.350237 2.890592 32 H 3.841391 3.211030 1.952868 2.583384 3.270207 33 H 3.478061 2.173983 1.095927 1.994539 3.287411 34 H 2.155945 1.094207 2.142490 2.730833 3.305032 35 O 2.468047 1.413913 2.420909 3.677490 4.220245 36 H 2.705014 1.924580 2.486035 3.810848 4.283149 37 H 1.096046 2.157253 2.815951 3.334567 2.866476 38 O 1.413290 2.463103 3.794045 4.204198 3.793748 39 H 1.921981 2.717294 4.035554 4.254852 3.889570 6 7 8 9 10 6 C 0.000000 7 H 1.103060 0.000000 8 O 1.433063 2.074615 0.000000 9 C 2.381283 2.661328 1.425377 0.000000 10 O 2.816294 3.244151 2.333502 1.410955 0.000000 11 C 2.492410 2.799687 2.788654 2.355351 1.422224 12 H 2.817886 2.677421 3.255919 2.674325 2.080248 13 H 3.444466 3.825424 3.742882 3.268171 2.023668 14 C 3.684966 4.019965 2.376345 1.502218 2.374036 15 C 4.637146 4.710975 3.384592 2.520113 3.526819 16 C 5.905174 6.053445 4.564322 3.811258 4.686932 17 C 6.346303 6.714848 4.933329 4.308113 4.960595 18 C 5.681145 6.245951 4.295663 3.794779 4.208593 19 C 4.367975 4.970603 3.034941 2.517468 2.887738 20 H 4.137801 4.922421 2.981423 2.707888 2.684846 21 H 6.395777 7.070529 5.054238 4.676301 4.912859 22 O 7.666226 8.055875 6.242043 5.668424 6.267245 23 C 8.564696 8.812395 7.158891 6.532041 7.251040 24 H 9.529907 9.829176 8.109492 7.523079 8.182685 25 H 8.712359 8.868612 7.352695 6.541452 7.192055 26 H 8.407665 8.588174 7.023404 6.530026 7.431277 27 H 6.711483 6.729670 5.425752 4.669257 5.599019 28 H 4.643052 4.458881 3.601390 2.728530 3.824555 29 H 2.610283 2.406014 2.056817 1.106366 2.060075 30 H 2.161001 2.420892 3.367806 3.776776 3.374089 31 O 3.456493 4.165133 4.477549 5.423112 5.125718 32 H 4.152471 4.840948 5.143883 5.929773 5.414235 33 H 3.841209 4.865985 4.222636 5.090670 4.695423 34 H 2.800556 3.823725 2.672154 3.912045 4.223785 35 O 3.790331 4.606991 4.260729 5.603429 5.871466 36 H 4.024708 4.734542 4.770517 6.073135 6.238840 37 H 2.150394 2.429092 3.313711 4.503454 4.886916 38 O 2.423221 2.711583 2.714207 4.061841 4.940157 39 H 2.465745 2.844309 2.207114 3.512955 4.536898 11 12 13 14 15 11 C 0.000000 12 H 1.103097 0.000000 13 H 1.092565 1.785762 0.000000 14 C 3.668510 4.041496 4.396676 0.000000 15 C 4.740251 4.860064 5.517267 1.392212 0.000000 16 C 5.997624 6.189490 6.684139 2.431564 1.398340 17 C 6.355874 6.761173 6.906868 2.806086 2.414532 18 C 5.593854 6.193799 6.039689 2.422680 2.781719 19 C 4.240644 4.883040 4.739946 1.403569 2.407952 20 H 3.891141 4.727757 4.240000 2.152439 3.388670 21 H 6.258156 6.967064 6.579695 3.415068 3.867029 22 O 7.675258 8.101131 8.169941 4.167025 3.696038 23 C 8.637057 8.925614 9.195717 5.054990 4.231175 24 H 9.585773 9.924305 10.095542 6.029556 5.291064 25 H 8.559525 8.746416 9.089683 5.117114 4.164936 26 H 8.765394 9.001456 9.432041 5.113493 4.162219 27 H 6.855270 6.923296 7.572337 3.405255 2.149933 28 H 4.825767 4.703301 5.687999 2.150713 1.087718 29 H 2.606242 2.443744 3.599323 2.164696 2.632254 30 H 2.159773 2.403196 2.578928 5.218749 6.273230 31 O 4.298064 4.917881 4.473015 6.587281 7.795219 32 H 4.490094 5.133481 4.430543 7.100687 8.358243 33 H 4.366414 5.312657 4.416391 5.882900 7.212443 34 H 4.370561 5.173806 4.937847 4.458355 5.595583 35 O 5.624424 6.301194 6.128116 6.354142 7.416483 36 H 5.772163 6.377299 6.216539 6.983921 8.058250 37 H 4.282842 4.535689 5.023415 5.686503 6.569566 38 O 4.898091 5.185128 5.821301 4.827789 5.485326 39 H 4.771597 5.113918 5.721607 4.047011 4.657497 16 17 18 19 20 16 C 0.000000 17 C 1.398893 0.000000 18 C 2.425443 1.405249 0.000000 19 C 2.796239 2.419468 1.386004 0.000000 20 H 3.881510 3.405592 2.148263 1.085309 0.000000 21 H 3.398423 2.145921 1.085531 2.160421 2.498645 22 O 2.447292 1.364080 2.343027 3.624619 4.490405 23 C 2.834420 2.389209 3.649654 4.806764 5.762544 24 H 3.901121 3.264519 4.355207 5.625494 6.503192 25 H 2.827041 2.721653 4.027952 5.047819 6.041568 26 H 2.825072 2.719142 4.024880 5.043846 6.039403 27 H 1.083814 2.168029 3.416337 3.879916 4.965138 28 H 2.147729 3.395658 3.869424 3.396849 4.290111 29 H 4.027829 4.826514 4.584618 3.436716 3.775655 30 H 7.582848 7.967294 7.159638 5.775483 5.303202 31 O 8.932216 9.014998 7.983665 6.710866 5.976888 32 H 9.492360 9.524813 8.432318 7.156004 6.346353 33 H 8.132687 7.911771 6.707611 5.584004 4.670686 34 H 6.443760 6.333677 5.342382 4.306379 3.721663 35 O 8.321717 8.287600 7.341908 6.318329 5.724024 36 H 9.049702 9.084553 8.137339 7.038824 6.418901 37 H 7.765772 8.160610 7.462474 6.225430 5.879666 38 O 6.504401 6.907352 6.392627 5.366129 5.268743 39 H 5.598786 5.969929 5.501096 4.553223 4.563794 21 22 23 24 25 21 H 0.000000 22 O 2.525571 0.000000 23 C 3.942508 1.418665 0.000000 24 H 4.406689 2.013202 1.091494 0.000000 25 H 4.448306 2.089128 1.098115 1.785592 0.000000 26 H 4.446202 2.089059 1.098079 1.785623 1.789565 27 H 4.302083 2.742699 2.549513 3.633480 2.345124 28 H 4.954680 4.586312 4.884373 5.973104 4.684546 29 H 5.552876 6.181628 6.853380 7.899951 6.740278 30 H 7.773333 9.296690 10.267384 11.223132 10.307719 31 O 8.336017 10.225470 11.348780 12.191670 11.618621 32 H 8.729953 10.726078 11.891195 12.718315 12.126901 33 H 6.840188 8.991963 10.241412 10.971406 10.607198 34 H 5.647782 7.416235 8.538013 9.304679 8.998390 35 O 7.615291 9.347336 10.422570 11.180107 10.914536 36 H 8.442713 10.190224 11.258422 12.045721 11.702794 37 H 8.067298 9.416183 10.310099 11.238506 10.570839 38 O 7.034377 8.071746 8.861460 9.761214 9.230171 39 H 6.162294 7.113765 7.899205 8.791344 8.292160 26 27 28 29 30 26 H 0.000000 27 H 2.346378 0.000000 28 H 4.682451 2.459061 0.000000 29 H 6.769094 4.690535 2.378776 0.000000 30 H 10.245691 8.417885 6.243959 3.897272 0.000000 31 O 11.298612 9.863656 7.994403 5.891330 2.649385 32 H 11.914017 10.450578 8.584265 6.415059 2.927134 33 H 10.307763 9.154866 7.685154 5.892882 3.686337 34 H 8.414371 7.386987 6.054997 4.708431 4.036963 35 O 10.206387 9.204460 7.728186 6.201604 4.490362 36 H 11.045206 9.925061 8.290723 6.578563 4.312186 37 H 10.034842 8.525170 6.522777 4.651779 2.773747 38 O 8.454432 7.184284 5.489857 4.267310 4.188313 39 H 7.496257 6.289668 4.753310 3.816815 4.501402 31 32 33 34 35 31 O 0.000000 32 H 0.970118 0.000000 33 H 2.077763 2.263806 0.000000 34 H 3.301704 4.037636 2.434111 0.000000 35 O 2.734912 3.565133 2.709820 2.019392 0.000000 36 H 2.256478 3.066510 2.870009 2.805513 0.972307 37 H 2.652726 3.561894 3.832385 3.051243 2.688745 38 O 4.240567 5.183631 4.611016 2.685698 2.966431 39 H 4.753767 5.653742 4.754523 2.548581 3.411319 36 37 38 39 36 H 0.000000 37 H 2.529659 0.000000 38 O 3.385692 2.017003 0.000000 39 H 4.010731 2.800326 0.972951 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.671630 -0.964327 1.048540 2 6 0 -2.889968 -1.380554 -0.419883 3 6 0 -3.425157 -0.194029 -1.237072 4 8 0 -2.612337 0.952702 -1.145218 5 6 0 -2.394557 1.431417 0.185493 6 6 0 -1.853460 0.332058 1.107663 7 1 0 -1.838588 0.707911 2.144609 8 8 0 -0.520964 -0.025050 0.719595 9 6 0 0.368714 1.088514 0.707380 10 8 0 -0.068835 2.066848 -0.210339 11 6 0 -1.367875 2.557805 0.096543 12 1 0 -1.353613 3.104745 1.054392 13 1 0 -1.632059 3.253702 -0.703227 14 6 0 1.731332 0.605427 0.299267 15 6 0 2.777312 0.549466 1.216355 16 6 0 4.040437 0.076344 0.847543 17 6 0 4.256433 -0.348380 -0.467698 18 6 0 3.205939 -0.294090 -1.399492 19 6 0 1.959480 0.176506 -1.017540 20 1 0 1.148907 0.224868 -1.737630 21 1 0 3.398139 -0.627086 -2.414653 22 8 0 5.441596 -0.827150 -0.944019 23 6 0 6.541069 -0.909974 -0.051321 24 1 0 7.369850 -1.315853 -0.634197 25 1 0 6.821065 0.078142 0.337375 26 1 0 6.327527 -1.581086 0.791168 27 1 0 4.835004 0.046556 1.584040 28 1 0 2.615999 0.878455 2.240501 29 1 0 0.385435 1.523981 1.724304 30 1 0 -3.334652 1.821922 0.601401 31 8 0 -4.745233 0.042412 -0.763459 32 1 0 -5.170821 0.671725 -1.366757 33 1 0 -3.438720 -0.444743 -2.303849 34 1 0 -1.925550 -1.673351 -0.845859 35 8 0 -3.747559 -2.495906 -0.560155 36 1 0 -4.641995 -2.174420 -0.355183 37 1 0 -3.649612 -0.780500 1.507970 38 8 0 -2.054843 -1.975431 1.819663 39 1 0 -1.119332 -1.979473 1.552383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6764283 0.1451814 0.1371949 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1830974848 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000569 -0.000013 0.000019 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1070.83400694 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 -0.000001668 0.000003041 -0.000000071 2 6 0.000002409 -0.000004239 -0.000001244 3 6 0.000000612 0.000006357 0.000003886 4 8 -0.000002737 -0.000004188 0.000001772 5 6 -0.000000618 0.000001155 -0.000000881 6 6 0.000001082 -0.000003543 0.000000915 7 1 -0.000000929 0.000000176 0.000000148 8 8 0.000006648 0.000004387 0.000003722 9 6 -0.000002082 -0.000003603 0.000001822 10 8 0.000005084 0.000005878 -0.000002231 11 6 0.000005106 -0.000001936 -0.000001384 12 1 -0.000000404 -0.000000668 -0.000000152 13 1 0.000000318 -0.000000286 -0.000000494 14 6 -0.000022835 0.000007662 -0.000003336 15 6 0.000018460 0.000005285 0.000003860 16 6 -0.000005271 0.000024918 0.000002515 17 6 -0.000030965 -0.000014724 -0.000018040 18 6 -0.000010884 0.000036267 0.000017584 19 6 0.000011514 -0.000019391 -0.000008639 20 1 -0.000002301 -0.000002011 0.000000179 21 1 0.000003305 -0.000005557 -0.000005701 22 8 0.000027821 -0.000024578 0.000011185 23 6 -0.000002280 0.000006036 -0.000024031 24 1 0.000000771 0.000000224 0.000001957 25 1 0.000000608 -0.000004561 0.000005330 26 1 0.000002814 0.000000023 0.000009596 27 1 0.000004141 -0.000002079 0.000001582 28 1 0.000000223 -0.000003890 0.000000525 29 1 -0.000006982 -0.000005466 0.000000137 30 1 -0.000000819 -0.000000794 0.000000356 31 8 0.000000011 -0.000003436 -0.000001967 32 1 0.000001652 0.000001632 -0.000001611 33 1 -0.000000221 -0.000000009 0.000000721 34 1 -0.000000319 -0.000000179 0.000000178 35 8 -0.000003706 0.000000481 -0.000003660 36 1 0.000002094 0.000001478 0.000003386 37 1 0.000002354 0.000000431 -0.000001261 38 8 -0.000005074 -0.000002612 0.000008444 39 1 0.000003067 0.000002315 -0.000005099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036267 RMS 0.000008520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032482 RMS 0.000004456 Search for a local minimum. Step number 8 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.96D-07 DEPred=-2.51D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.27D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00279 0.00375 0.00513 0.00654 0.01106 Eigenvalues --- 0.01376 0.01454 0.01511 0.01515 0.01520 Eigenvalues --- 0.01580 0.02021 0.02109 0.02136 0.02139 Eigenvalues --- 0.02143 0.02152 0.02171 0.02309 0.02373 Eigenvalues --- 0.03046 0.03141 0.03830 0.04364 0.04601 Eigenvalues --- 0.04829 0.04888 0.05246 0.05295 0.05712 Eigenvalues --- 0.06170 0.06346 0.06616 0.06944 0.07023 Eigenvalues --- 0.07090 0.07262 0.08542 0.09129 0.09883 Eigenvalues --- 0.09972 0.10112 0.10264 0.11293 0.11559 Eigenvalues --- 0.11874 0.12737 0.14327 0.15008 0.15933 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16056 Eigenvalues --- 0.16079 0.16491 0.16965 0.17365 0.17785 Eigenvalues --- 0.18721 0.19297 0.19818 0.20868 0.22002 Eigenvalues --- 0.22613 0.23255 0.24382 0.25487 0.25922 Eigenvalues --- 0.27674 0.28310 0.28455 0.28998 0.30628 Eigenvalues --- 0.31413 0.32601 0.32999 0.33356 0.33363 Eigenvalues --- 0.33723 0.34125 0.34140 0.34326 0.34497 Eigenvalues --- 0.34532 0.34827 0.34854 0.35050 0.35140 Eigenvalues --- 0.35305 0.35532 0.38158 0.39257 0.39442 Eigenvalues --- 0.39733 0.41008 0.41855 0.42152 0.42271 Eigenvalues --- 0.42552 0.43223 0.43458 0.43586 0.43813 Eigenvalues --- 0.46073 0.47116 0.48557 0.52795 0.52907 Eigenvalues --- 0.53351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.60188871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97678 -0.17658 -0.22487 -0.55307 -0.02226 Iteration 1 RMS(Cart)= 0.00270326 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91360 -0.00000 -0.00002 0.00001 -0.00001 2.91359 R2 2.89906 -0.00000 0.00004 -0.00002 0.00002 2.89908 R3 2.07123 0.00000 -0.00000 0.00001 0.00000 2.07123 R4 2.67073 0.00000 0.00003 -0.00001 0.00001 2.67074 R5 2.90432 0.00000 -0.00001 0.00001 -0.00000 2.90432 R6 2.06775 -0.00000 -0.00000 0.00000 0.00000 2.06775 R7 2.67191 -0.00000 0.00002 -0.00001 0.00001 2.67192 R8 2.66184 -0.00000 -0.00007 0.00002 -0.00004 2.66179 R9 2.68768 0.00000 0.00008 -0.00003 0.00005 2.68773 R10 2.07100 0.00000 0.00000 0.00000 0.00000 2.07101 R11 2.70395 0.00000 0.00002 -0.00000 0.00001 2.70396 R12 2.89799 0.00000 0.00000 -0.00001 -0.00001 2.89798 R13 2.88500 0.00000 0.00002 -0.00001 0.00001 2.88501 R14 2.07806 0.00000 -0.00001 0.00000 -0.00000 2.07805 R15 2.08448 -0.00000 0.00002 -0.00001 0.00001 2.08449 R16 2.70810 0.00000 -0.00007 0.00005 -0.00002 2.70807 R17 2.69357 -0.00000 0.00012 -0.00009 0.00004 2.69361 R18 2.66632 0.00001 0.00007 -0.00002 0.00005 2.66637 R19 2.83878 0.00001 -0.00011 0.00006 -0.00005 2.83873 R20 2.09073 -0.00000 -0.00003 0.00002 -0.00001 2.09072 R21 2.68761 0.00000 -0.00006 0.00004 -0.00002 2.68760 R22 2.08455 -0.00000 0.00002 -0.00001 0.00001 2.08456 R23 2.06465 0.00000 0.00001 -0.00000 0.00000 2.06465 R24 2.63090 -0.00000 -0.00002 -0.00008 -0.00010 2.63080 R25 2.65236 -0.00001 0.00010 -0.00002 0.00008 2.65244 R26 2.64248 0.00001 0.00026 -0.00013 0.00013 2.64261 R27 2.05549 0.00000 -0.00008 0.00007 -0.00000 2.05548 R28 2.64353 -0.00001 -0.00038 0.00023 -0.00014 2.64338 R29 2.04811 -0.00000 -0.00006 0.00003 -0.00003 2.04808 R30 2.65554 -0.00001 0.00006 0.00001 0.00007 2.65561 R31 2.57774 -0.00003 -0.00004 -0.00002 -0.00005 2.57768 R32 2.61917 0.00001 -0.00002 0.00001 -0.00001 2.61915 R33 2.05136 -0.00001 -0.00006 0.00001 -0.00005 2.05131 R34 2.05094 0.00000 0.00004 -0.00003 0.00001 2.05095 R35 2.68089 0.00001 0.00016 -0.00010 0.00006 2.68095 R36 2.06262 0.00000 0.00011 -0.00011 0.00000 2.06263 R37 2.07514 -0.00000 -0.00002 -0.00000 -0.00002 2.07511 R38 2.07507 -0.00001 -0.00003 0.00001 -0.00002 2.07505 R39 1.83326 0.00000 0.00001 -0.00000 0.00001 1.83326 R40 1.83739 -0.00000 0.00000 -0.00000 0.00000 1.83740 R41 1.83861 0.00000 0.00001 -0.00000 0.00001 1.83862 A1 1.91809 0.00000 0.00005 -0.00000 0.00005 1.91814 A2 1.89456 -0.00000 0.00003 -0.00002 0.00001 1.89457 A3 1.96960 -0.00000 -0.00008 0.00002 -0.00006 1.96954 A4 1.89440 -0.00000 -0.00006 0.00002 -0.00004 1.89436 A5 1.92920 0.00000 -0.00001 0.00000 -0.00001 1.92919 A6 1.85531 0.00000 0.00007 -0.00001 0.00006 1.85537 A7 1.92549 0.00000 0.00006 -0.00001 0.00005 1.92554 A8 1.89462 -0.00000 -0.00005 0.00002 -0.00004 1.89459 A9 1.97505 -0.00000 -0.00001 -0.00001 -0.00002 1.97503 A10 1.88232 0.00000 0.00004 -0.00002 0.00002 1.88234 A11 1.92308 0.00000 -0.00004 0.00003 -0.00001 1.92307 A12 1.85969 -0.00000 -0.00000 -0.00001 -0.00001 1.85968 A13 1.97457 0.00000 0.00008 -0.00004 0.00004 1.97461 A14 1.84886 -0.00000 -0.00005 0.00002 -0.00003 1.84883 A15 1.92332 0.00000 -0.00002 0.00002 0.00001 1.92332 A16 1.95901 -0.00000 -0.00003 -0.00001 -0.00003 1.95898 A17 1.83057 0.00000 0.00004 -0.00001 0.00003 1.83060 A18 1.92910 0.00000 -0.00003 0.00001 -0.00001 1.92909 A19 2.00517 0.00000 -0.00002 0.00000 -0.00001 2.00515 A20 1.95315 -0.00000 0.00002 -0.00002 -0.00000 1.95315 A21 1.87026 0.00000 0.00002 -0.00000 0.00002 1.87028 A22 1.91817 -0.00000 -0.00001 0.00001 -0.00001 1.91817 A23 1.90357 0.00000 -0.00003 0.00001 -0.00001 1.90355 A24 1.90581 -0.00000 -0.00001 -0.00000 -0.00001 1.90580 A25 1.91234 -0.00000 0.00000 0.00001 0.00001 1.91235 A26 1.97625 -0.00000 0.00002 -0.00001 0.00001 1.97625 A27 1.90854 -0.00000 -0.00001 0.00000 -0.00001 1.90853 A28 1.84926 0.00000 0.00001 0.00000 0.00002 1.84928 A29 1.90263 0.00000 -0.00007 0.00004 -0.00003 1.90261 A30 1.92184 -0.00000 0.00006 -0.00003 0.00002 1.92186 A31 1.90386 -0.00000 -0.00000 -0.00001 -0.00001 1.90385 A32 1.96927 0.00000 -0.00001 0.00002 0.00001 1.96928 A33 1.93234 -0.00000 -0.00011 0.00005 -0.00007 1.93227 A34 1.89364 0.00000 0.00003 -0.00001 0.00002 1.89366 A35 1.88500 -0.00000 -0.00000 0.00002 0.00002 1.88501 A36 1.90452 -0.00000 0.00001 -0.00008 -0.00007 1.90445 A37 1.90669 -0.00000 0.00001 -0.00000 0.00001 1.90670 A38 1.94183 0.00000 0.00007 0.00002 0.00009 1.94192 A39 1.96304 0.00000 -0.00002 0.00002 -0.00000 1.96304 A40 1.95210 -0.00000 0.00001 -0.00002 -0.00002 1.95208 A41 1.90067 -0.00000 -0.00005 0.00003 -0.00002 1.90065 A42 1.92834 0.00000 0.00001 -0.00000 0.00001 1.92835 A43 1.92486 0.00000 0.00006 -0.00002 0.00003 1.92489 A44 1.85749 0.00000 0.00002 -0.00001 0.00001 1.85750 A45 1.89963 -0.00000 -0.00004 0.00003 -0.00001 1.89962 A46 2.11234 0.00001 0.00047 -0.00027 0.00021 2.11254 A47 2.09508 -0.00001 -0.00045 0.00021 -0.00025 2.09484 A48 2.07556 0.00001 -0.00001 0.00006 0.00005 2.07561 A49 2.11592 -0.00000 0.00011 -0.00010 0.00001 2.11593 A50 2.09053 -0.00000 0.00015 -0.00011 0.00003 2.09056 A51 2.07674 0.00000 -0.00025 0.00021 -0.00004 2.07670 A52 2.08309 -0.00001 -0.00026 0.00016 -0.00010 2.08299 A53 2.08553 0.00000 0.00000 -0.00004 -0.00003 2.08550 A54 2.11456 0.00001 0.00025 -0.00012 0.00013 2.11469 A55 2.09010 0.00001 0.00031 -0.00016 0.00015 2.09025 A56 2.17611 0.00000 0.00035 -0.00025 0.00010 2.17621 A57 2.01697 -0.00002 -0.00066 0.00041 -0.00025 2.01672 A58 2.09748 -0.00001 -0.00008 0.00000 -0.00008 2.09740 A59 2.06677 0.00001 0.00003 0.00000 0.00003 2.06680 A60 2.11893 -0.00000 0.00006 -0.00000 0.00005 2.11899 A61 2.10422 -0.00000 -0.00007 0.00003 -0.00003 2.10419 A62 2.07997 0.00000 -0.00030 0.00019 -0.00011 2.07986 A63 2.09896 0.00000 0.00037 -0.00023 0.00014 2.09910 A64 2.06476 -0.00002 0.00021 -0.00027 -0.00006 2.06469 A65 1.84850 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-3.13784 D29 0.99227 0.00000 -0.00015 0.00005 -0.00010 0.99218 D30 -1.09476 0.00000 -0.00008 0.00001 -0.00007 -1.09483 D31 1.26216 0.00000 0.00047 -0.00002 0.00045 1.26260 D32 -0.90271 0.00000 0.00043 -0.00002 0.00040 -0.90231 D33 -2.94020 0.00000 0.00040 -0.00001 0.00039 -2.93982 D34 -0.99453 0.00000 0.00006 -0.00005 0.00001 -0.99452 D35 1.09666 -0.00000 0.00004 -0.00006 -0.00002 1.09664 D36 -3.09128 -0.00000 0.00001 -0.00005 -0.00004 -3.09132 D37 -2.95934 -0.00000 -0.00063 0.00015 -0.00049 -2.95983 D38 1.16086 -0.00000 -0.00068 0.00019 -0.00049 1.16037 D39 -0.87611 -0.00000 -0.00070 0.00019 -0.00050 -0.87662 D40 0.93791 0.00000 0.00002 0.00005 0.00007 0.93798 D41 3.02383 0.00000 0.00001 0.00006 0.00007 3.02390 D42 -1.18265 0.00000 0.00002 0.00007 0.00009 -1.18256 D43 -0.87439 0.00000 0.00003 -0.00004 -0.00001 -0.87440 D44 -3.00296 0.00000 0.00008 -0.00007 0.00002 -3.00294 D45 1.19222 0.00000 0.00009 -0.00006 0.00003 1.19225 D46 -2.94062 -0.00000 0.00001 -0.00003 -0.00002 -2.94065 D47 1.21399 -0.00000 0.00006 -0.00006 0.00000 1.21399 D48 -0.87401 -0.00000 0.00007 -0.00006 0.00001 -0.87400 D49 1.25327 -0.00000 0.00002 -0.00005 -0.00002 1.25325 D50 -0.87530 -0.00000 0.00008 -0.00008 0.00000 -0.87530 D51 -2.96330 -0.00000 0.00009 -0.00007 0.00002 -2.96328 D52 -1.24134 -0.00000 -0.00004 0.00006 0.00001 -1.24133 D53 2.90997 0.00000 -0.00008 0.00008 -0.00000 2.90997 D54 0.82444 -0.00000 -0.00001 0.00003 0.00003 0.82446 D55 0.87614 0.00000 -0.00002 0.00004 0.00002 0.87616 D56 -1.25573 0.00000 -0.00006 0.00006 0.00000 -1.25573 D57 2.94192 0.00000 0.00002 0.00001 0.00003 2.94195 D58 2.96138 0.00000 -0.00004 0.00005 0.00000 2.96138 D59 0.82951 0.00000 -0.00008 0.00007 -0.00001 0.82950 D60 -1.25603 0.00000 -0.00001 0.00002 0.00001 -1.25601 D61 3.12821 -0.00000 0.00006 -0.00002 0.00004 3.12825 D62 0.98510 0.00000 0.00000 0.00001 0.00001 0.98511 D63 -1.10215 0.00000 0.00005 -0.00002 0.00004 -1.10212 D64 -1.05894 0.00000 -0.00006 0.00004 -0.00002 -1.05895 D65 3.13470 0.00000 -0.00002 0.00012 0.00009 3.13479 D66 1.02788 -0.00000 -0.00012 0.00008 -0.00004 1.02784 D67 1.04007 -0.00000 0.00014 -0.00007 0.00007 1.04014 D68 3.12307 0.00000 0.00011 -0.00010 0.00001 3.12309 D69 -1.03366 0.00000 0.00020 -0.00012 0.00008 -1.03358 D70 -1.90735 -0.00001 -0.00407 -0.00024 -0.00431 -1.91166 D71 1.21228 -0.00001 -0.00355 -0.00015 -0.00371 1.20857 D72 2.26899 -0.00001 -0.00396 -0.00024 -0.00420 2.26479 D73 -0.89457 -0.00001 -0.00344 -0.00016 -0.00360 -0.89817 D74 0.16392 -0.00001 -0.00402 -0.00020 -0.00422 0.15970 D75 -2.99964 -0.00001 -0.00350 -0.00012 -0.00362 -3.00326 D76 -0.97236 0.00000 -0.00014 0.00005 -0.00009 -0.97244 D77 1.14560 -0.00000 -0.00016 0.00006 -0.00010 1.14550 D78 -3.07985 0.00000 -0.00016 0.00007 -0.00009 -3.07994 D79 3.11989 0.00000 0.00047 0.00001 0.00048 3.12036 D80 -0.02187 0.00000 0.00047 0.00003 0.00051 -0.02136 D81 0.00002 -0.00000 -0.00004 -0.00008 -0.00012 -0.00009 D82 3.14145 -0.00000 -0.00003 -0.00005 -0.00009 3.14137 D83 -3.12106 -0.00000 -0.00042 -0.00002 -0.00044 -3.12151 D84 0.02893 -0.00000 -0.00049 -0.00003 -0.00052 0.02841 D85 -0.00098 0.00000 0.00009 0.00006 0.00015 -0.00083 D86 -3.13417 0.00000 0.00002 0.00005 0.00008 -3.13410 D87 0.00012 -0.00000 0.00000 -0.00004 -0.00004 0.00009 D88 3.13984 -0.00000 0.00001 -0.00002 -0.00001 3.13983 D89 -3.14131 -0.00000 -0.00000 -0.00007 -0.00007 -3.14138 D90 -0.00158 -0.00000 0.00000 -0.00005 -0.00004 -0.00163 D91 0.00067 0.00000 -0.00002 0.00018 0.00016 0.00083 D92 3.14083 -0.00001 0.00014 -0.00032 -0.00018 3.14065 D93 -3.13902 0.00001 -0.00003 0.00016 0.00013 -3.13889 D94 0.00114 -0.00001 0.00013 -0.00034 -0.00020 0.00094 D95 -0.00162 -0.00000 0.00008 -0.00020 -0.00012 -0.00175 D96 3.13931 -0.00000 0.00007 -0.00019 -0.00012 3.13920 D97 3.14128 0.00001 -0.00007 0.00025 0.00018 3.14146 D98 -0.00097 0.00001 -0.00008 0.00027 0.00019 -0.00078 D99 0.00394 0.00001 -0.00039 0.00040 0.00001 0.00395 D100 -3.13903 -0.00000 -0.00023 -0.00008 -0.00032 -3.13935 D101 0.00178 0.00000 -0.00012 0.00008 -0.00003 0.00175 D102 3.13489 0.00000 -0.00005 0.00009 0.00004 3.13493 D103 -3.13913 0.00000 -0.00011 0.00007 -0.00004 -3.13917 D104 -0.00603 0.00000 -0.00004 0.00007 0.00004 -0.00599 D105 3.13854 0.00000 0.00064 -0.00020 0.00045 3.13899 D106 -1.07114 0.00000 0.00079 -0.00034 0.00044 -1.07070 D107 1.06496 0.00000 0.00045 0.00001 0.00047 1.06543 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.013405 0.001800 NO RMS Displacement 0.002703 0.001200 NO Predicted change in Energy=-1.237684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000823 0.006927 0.003200 2 6 0 -0.009253 0.019718 1.544930 3 6 0 1.429003 0.029703 2.086579 4 8 0 2.207705 1.083580 1.569852 5 6 0 2.302798 1.118309 0.142562 6 6 0 0.921304 1.114241 -0.523184 7 1 0 1.047820 0.997330 -1.612713 8 8 0 0.243798 2.349303 -0.260054 9 6 0 0.988896 3.489366 -0.680574 10 8 0 2.224370 3.555977 -0.002315 11 6 0 3.031669 2.407261 -0.229064 12 1 0 3.332840 2.354570 -1.288948 13 1 0 3.925979 2.531806 0.386077 14 6 0 0.189589 4.722537 -0.369156 15 6 0 -0.385241 5.480990 -1.385241 16 6 0 -1.151080 6.615416 -1.098690 17 6 0 -1.342581 6.994564 0.234077 18 6 0 -0.764704 6.234802 1.265410 19 6 0 -0.009248 5.112432 0.964477 20 1 0 0.442911 4.528052 1.759435 21 1 0 -0.925439 6.550040 2.291624 22 8 0 -2.066337 8.078481 0.636488 23 6 0 -2.677997 8.885358 -0.357252 24 1 0 -3.198120 9.679865 0.180884 25 1 0 -1.933480 9.330773 -1.030402 26 1 0 -3.404014 8.314001 -0.950716 27 1 0 -1.584148 7.186148 -1.911913 28 1 0 -0.239940 5.191619 -2.423642 29 1 0 1.174066 3.395047 -1.767243 30 1 0 2.879172 0.252912 -0.215389 31 8 0 1.973364 -1.246143 1.772285 32 1 0 2.817362 -1.334807 2.242330 33 1 0 1.423893 0.188841 3.170880 34 1 0 -0.501267 0.936815 1.882782 35 8 0 -0.734399 -1.056611 2.106035 36 1 0 -0.192213 -1.850502 1.960588 37 1 0 0.387729 -0.960398 -0.335371 38 8 0 -1.293746 0.132074 -0.553661 39 1 0 -1.542122 1.065955 -0.440434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541806 0.000000 3 C 2.526933 1.536900 0.000000 4 O 2.913962 2.459131 1.408560 0.000000 5 C 2.561495 2.918752 2.393278 1.430876 0.000000 6 C 1.534125 2.518136 2.871383 2.456943 1.533545 7 H 2.166039 3.470423 3.842703 3.388436 2.161157 8 O 2.369782 2.957865 3.505986 2.967750 2.432474 9 C 3.684355 4.241182 4.451977 3.512509 2.832985 10 O 4.188946 4.459615 4.175008 2.929971 2.443229 11 C 3.874475 4.253777 3.685583 2.380577 1.526682 12 H 4.277193 4.965076 4.519267 3.324767 2.153729 13 H 4.684163 4.810362 3.922642 2.539911 2.166101 14 C 4.734118 5.081315 5.439620 4.590702 4.209271 15 C 5.660469 6.209087 6.712789 5.898572 5.347216 16 C 6.797748 7.196924 7.757214 7.000268 6.609702 17 C 7.119037 7.221120 7.721575 7.023429 6.915745 18 C 6.400243 6.267065 6.632489 5.955080 6.070326 19 C 5.195219 5.125687 5.400168 4.638212 4.687657 20 H 4.870507 4.536027 4.616768 3.874897 4.207114 21 H 6.993149 6.636419 6.935434 6.341903 6.674106 22 O 8.355680 8.366632 8.893986 8.250287 8.232697 23 C 9.280287 9.451988 10.062921 9.404869 9.240411 24 H 10.189210 10.263914 10.870491 10.249307 10.176533 25 H 9.577974 9.850417 10.369752 9.587853 9.314851 26 H 9.027687 9.303106 10.060457 9.493347 9.248835 27 H 7.597091 8.110966 8.733941 7.983870 7.493190 28 H 5.729552 6.523138 7.054987 6.230164 5.444518 29 H 3.999273 4.874790 5.122741 4.188973 3.178825 30 H 2.898734 3.390590 2.729811 2.080376 1.099658 31 O 2.932109 2.363232 1.422284 2.350214 2.890529 32 H 3.841369 3.211052 1.952866 2.583119 3.269798 33 H 3.478090 2.173988 1.095929 1.994545 3.287415 34 H 2.155914 1.094207 2.142505 2.730933 3.305161 35 O 2.468029 1.413917 2.420902 3.677484 4.220198 36 H 2.705188 1.924570 2.485838 3.810659 4.283006 37 H 1.096048 2.157256 2.816096 3.334672 2.866519 38 O 1.413297 2.463053 3.794036 4.204145 3.793747 39 H 1.921966 2.717714 4.035740 4.254734 3.889220 6 7 8 9 10 6 C 0.000000 7 H 1.103063 0.000000 8 O 1.433049 2.074601 0.000000 9 C 2.381294 2.661315 1.425396 0.000000 10 O 2.816267 3.244122 2.333486 1.410981 0.000000 11 C 2.492398 2.799651 2.788646 2.355363 1.422215 12 H 2.817857 2.677357 3.255892 2.674314 2.080266 13 H 3.444463 3.825387 3.742894 3.268199 2.023672 14 C 3.684960 4.019970 2.376359 1.502193 2.373977 15 C 4.638825 4.712601 3.386620 2.520193 3.525370 16 C 5.906683 6.054937 4.566039 3.811365 4.685709 17 C 6.346402 6.715018 4.933478 4.307990 4.960131 18 C 5.679950 6.244994 4.294324 3.794652 4.209251 19 C 4.366303 4.969242 3.032885 2.517306 2.888995 20 H 4.134407 4.919685 2.977404 2.707511 2.687432 21 H 6.393866 7.068960 5.052165 4.676149 4.914048 22 O 7.666256 8.056028 6.242114 5.668252 6.266680 23 C 8.565790 8.813562 7.160052 6.532027 7.249930 24 H 9.530755 9.830128 8.110386 7.522998 8.181624 25 H 8.713120 8.869808 7.353563 6.541001 7.189781 26 H 8.409976 8.590153 7.025750 6.530523 7.430812 27 H 6.713711 6.731883 5.428176 4.669363 5.597278 28 H 4.645992 4.461837 3.604702 2.728734 3.822430 29 H 2.610297 2.406006 2.056842 1.106360 2.060099 30 H 2.160989 2.420852 3.367796 3.776795 3.374079 31 O 3.456504 4.165096 4.477615 5.423167 5.125677 32 H 4.152221 4.840610 5.143717 5.929528 5.413856 33 H 3.841233 4.865990 4.222740 5.090815 4.695480 34 H 2.800689 3.823849 2.672450 3.912403 4.224062 35 O 3.790349 4.606959 4.260927 5.603646 5.871578 36 H 4.024766 4.734587 4.770715 6.073298 6.238820 37 H 2.150372 2.428996 3.313685 4.503439 4.886903 38 O 2.423227 2.711677 2.714102 4.061770 4.940064 39 H 2.465288 2.843720 2.206587 3.512355 4.536366 11 12 13 14 15 11 C 0.000000 12 H 1.103101 0.000000 13 H 1.092566 1.785759 0.000000 14 C 3.668453 4.041449 4.396623 0.000000 15 C 4.739181 4.858796 5.515603 1.392160 0.000000 16 C 5.996683 6.188420 6.682584 2.431585 1.398407 17 C 6.355464 6.760822 6.906304 2.805983 2.414456 18 C 5.594281 6.194418 6.040523 2.422690 2.781758 19 C 4.241424 4.883982 4.741328 1.403613 2.407982 20 H 3.892757 4.729519 4.242980 2.152416 3.388645 21 H 6.259010 6.968171 6.581305 3.415085 3.867042 22 O 7.674737 8.100715 8.169221 4.166879 3.696003 23 C 8.636114 8.924652 9.194165 5.054926 4.231219 24 H 9.584838 9.923397 10.094040 6.029446 5.291086 25 H 8.557445 8.744620 9.086562 5.116689 4.164587 26 H 8.765180 9.000801 9.431309 5.113786 4.162662 27 H 6.853869 6.921634 7.570017 3.405235 2.149960 28 H 4.824132 4.701184 5.685421 2.150686 1.087716 29 H 2.606225 2.443699 3.599305 2.164733 2.632208 30 H 2.159783 2.403187 2.578939 5.218721 6.273575 31 O 4.297996 4.917769 4.472939 6.587318 7.796621 32 H 4.489631 5.132946 4.430057 7.100455 8.358889 33 H 4.366458 5.312676 4.416452 5.883006 7.213740 34 H 4.370783 5.174000 4.938080 4.458721 5.598479 35 O 5.624444 6.301150 6.128142 6.354437 7.419646 36 H 5.772048 6.377155 6.216367 6.984148 8.061179 37 H 4.282855 4.535636 5.023464 5.686488 6.572000 38 O 4.898067 5.185117 5.821285 4.827698 5.488880 39 H 4.771094 5.113292 5.721186 4.046541 4.660854 16 17 18 19 20 16 C 0.000000 17 C 1.398818 0.000000 18 C 2.425515 1.405286 0.000000 19 C 2.796318 2.419438 1.385997 0.000000 20 H 3.881594 3.405639 2.148345 1.085314 0.000000 21 H 3.398442 2.145951 1.085507 2.160426 2.498808 22 O 2.447263 1.364051 2.342850 3.624450 4.490310 23 C 2.834404 2.389165 3.649544 4.806678 5.762512 24 H 3.901094 3.264460 4.355017 5.625332 6.503085 25 H 2.826654 2.721386 4.027633 5.047435 6.041237 26 H 2.825385 2.719219 4.024952 5.044049 6.039632 27 H 1.083797 2.168024 3.416421 3.879977 4.965203 28 H 2.147760 3.395571 3.869460 3.396887 4.290075 29 H 4.027908 4.826521 4.584759 3.436849 3.775678 30 H 7.583180 7.967126 7.159163 5.774946 5.302087 31 O 8.933575 9.015033 7.982385 6.709306 5.973590 32 H 9.492997 9.524527 8.431165 7.154686 6.343841 33 H 8.133916 7.911767 6.706297 5.582461 4.667254 34 H 6.446545 6.334222 5.340338 4.303621 3.715330 35 O 8.324895 8.288277 7.339773 6.315544 5.717924 36 H 9.052645 9.085119 8.135303 7.036204 6.413252 37 H 7.768110 8.160861 7.460663 6.223059 5.874891 38 O 6.507774 6.907726 6.390007 5.362709 5.262226 39 H 5.602029 5.970191 5.498296 4.549445 4.556962 21 22 23 24 25 21 H 0.000000 22 O 2.525322 0.000000 23 C 3.942298 1.418696 0.000000 24 H 4.406371 2.013191 1.091494 0.000000 25 H 4.447974 2.089117 1.098103 1.785608 0.000000 26 H 4.446083 2.089035 1.098067 1.785636 1.789594 27 H 4.302121 2.742829 2.549664 3.633638 2.344890 28 H 4.954690 4.586295 4.884445 5.973169 4.684207 29 H 5.553044 6.181641 6.853464 7.900009 6.740371 30 H 7.772645 9.296413 10.267492 11.223100 10.306960 31 O 8.333861 10.225353 11.349776 12.192394 11.618504 32 H 8.728219 10.725634 11.891534 12.718435 12.125834 33 H 6.837932 8.991734 10.242199 10.971902 10.606491 34 H 5.644057 7.416609 8.540214 9.306471 8.999800 35 O 7.611313 9.347916 10.425359 11.182489 10.916629 36 H 8.438976 10.190696 11.261004 12.047913 11.704655 37 H 8.064254 9.416384 10.312035 11.240108 10.572571 38 O 7.030049 8.072096 8.864238 9.763529 9.233233 39 H 6.157892 7.114077 7.901911 8.793624 8.295085 26 27 28 29 30 26 H 0.000000 27 H 2.346883 0.000000 28 H 4.682964 2.459047 0.000000 29 H 6.769168 4.690535 2.378643 0.000000 30 H 10.246965 8.418384 6.244683 3.897263 0.000000 31 O 11.301649 9.865736 7.996830 5.891331 2.649245 32 H 11.916398 10.451684 8.585605 6.414719 2.926611 33 H 10.310891 9.156714 7.687315 5.892982 3.686294 34 H 8.418879 7.390975 6.059450 4.708750 4.037006 35 O 10.211706 9.209184 7.733230 6.201756 4.490184 36 H 11.050270 9.929491 8.295494 6.578695 4.311917 37 H 10.038448 8.528774 6.527032 4.651718 2.773771 38 O 8.459007 7.189516 5.496028 4.267302 4.188350 39 H 7.500746 6.294742 4.759190 3.816119 4.501058 31 32 33 34 35 31 O 0.000000 32 H 0.970121 0.000000 33 H 2.077779 2.263948 0.000000 34 H 3.301714 4.037677 2.434113 0.000000 35 O 2.734829 3.565245 2.709847 2.019391 0.000000 36 H 2.256199 3.066409 2.869761 2.805477 0.972308 37 H 2.652943 3.562000 3.832517 3.051218 2.688660 38 O 4.240698 5.183678 4.610965 2.685495 2.966450 39 H 4.754005 5.653846 4.754805 2.548997 3.412068 36 37 38 39 36 H 0.000000 37 H 2.529832 0.000000 38 O 3.386065 2.017054 0.000000 39 H 4.011594 2.800262 0.972956 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.672262 -0.962024 1.050178 2 6 0 -2.890735 -1.380765 -0.417505 3 6 0 -3.425178 -0.195449 -1.236931 4 8 0 -2.611853 0.951050 -1.147019 5 6 0 -2.394091 1.432064 0.182873 6 6 0 -1.853579 0.334147 1.107093 7 1 0 -1.838748 0.711873 2.143361 8 8 0 -0.521160 -0.024174 0.719926 9 6 0 0.368981 1.089022 0.705901 10 8 0 -0.068062 2.065850 -0.213701 11 6 0 -1.366940 2.557887 0.092099 12 1 0 -1.352641 3.106511 1.048990 13 1 0 -1.630716 3.252485 -0.708935 14 6 0 1.731443 0.604721 0.298797 15 6 0 2.778755 0.554642 1.214624 16 6 0 4.041915 0.080905 0.846463 17 6 0 4.256333 -0.350439 -0.466800 18 6 0 3.204512 -0.302004 -1.397476 19 6 0 1.958133 0.169312 -1.016178 20 1 0 1.146391 0.213201 -1.735243 21 1 0 3.395659 -0.640020 -2.411148 22 8 0 5.441239 -0.830286 -0.942594 23 6 0 6.542270 -0.907128 -0.051233 24 1 0 7.370694 -1.314632 -0.633482 25 1 0 6.821385 0.083298 0.332150 26 1 0 6.331008 -1.574446 0.794819 27 1 0 4.837530 0.055820 1.581978 28 1 0 2.618591 0.888764 2.237285 29 1 0 0.385664 1.526327 1.722030 30 1 0 -3.334101 1.823672 0.597933 31 8 0 -4.745230 0.042507 -0.763929 32 1 0 -5.170235 0.671287 -1.368199 33 1 0 -3.438728 -0.448095 -2.303255 34 1 0 -1.926444 -1.674913 -0.842838 35 8 0 -3.748958 -2.495882 -0.555801 36 1 0 -4.643273 -2.173400 -0.351866 37 1 0 -3.650176 -0.776977 1.509265 38 8 0 -2.055857 -1.972051 1.823029 39 1 0 -1.120148 -1.976225 1.556430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6766773 0.1451648 0.1371820 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1874451720 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001066 -0.000024 0.000053 Ang= 0.12 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) = -1070.83400703 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 -0.000001597 0.000004774 -0.000003065 2 6 -0.000000511 -0.000000225 0.000003280 3 6 0.000000693 -0.000012937 0.000000411 4 8 -0.000001623 0.000006355 -0.000003252 5 6 0.000000210 0.000003438 -0.000000662 6 6 0.000005217 -0.000013838 -0.000000278 7 1 -0.000002784 0.000001265 0.000001188 8 8 0.000008642 0.000021162 -0.000003999 9 6 -0.000011810 -0.000024260 -0.000000565 10 8 0.000003571 0.000010656 -0.000001976 11 6 0.000008324 -0.000009705 -0.000000970 12 1 -0.000001146 0.000000333 0.000000605 13 1 -0.000000794 0.000000114 -0.000000047 14 6 -0.000006886 0.000004530 0.000032613 15 6 -0.000015013 0.000033414 -0.000012712 16 6 0.000028598 -0.000039935 -0.000022786 17 6 -0.000004614 0.000017498 0.000063487 18 6 0.000006325 -0.000013359 -0.000026412 19 6 0.000003718 -0.000012402 -0.000024844 20 1 -0.000006676 0.000008187 0.000007923 21 1 0.000000002 0.000001425 0.000006208 22 8 -0.000005358 0.000006915 -0.000019340 23 6 0.000003249 -0.000001212 0.000007810 24 1 -0.000001806 0.000001554 -0.000004636 25 1 -0.000000777 -0.000000071 0.000000073 26 1 -0.000000243 0.000000586 -0.000000643 27 1 -0.000005472 0.000005851 -0.000000445 28 1 0.000002764 -0.000006333 -0.000000109 29 1 -0.000005104 0.000001017 -0.000001234 30 1 -0.000000382 -0.000001098 0.000000501 31 8 -0.000000788 0.000006718 0.000000649 32 1 -0.000001148 -0.000001400 0.000000767 33 1 0.000001583 0.000001423 -0.000000223 34 1 0.000000726 0.000000442 0.000000980 35 8 -0.000000175 0.000001029 -0.000002225 36 1 0.000000174 -0.000000105 0.000001308 37 1 -0.000000671 -0.000001247 0.000001380 38 8 0.000002943 0.000000612 -0.000000803 39 1 -0.000001360 -0.000001171 0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063487 RMS 0.000011207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033626 RMS 0.000005087 Search for a local minimum. Step number 9 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.08D-08 DEPred=-1.24D-07 R= 7.34D-01 Trust test= 7.34D-01 RLast= 1.01D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00379 0.00513 0.00655 0.01106 Eigenvalues --- 0.01394 0.01466 0.01511 0.01515 0.01523 Eigenvalues --- 0.01600 0.02082 0.02107 0.02135 0.02139 Eigenvalues --- 0.02143 0.02153 0.02247 0.02312 0.02371 Eigenvalues --- 0.03047 0.03141 0.03830 0.04366 0.04605 Eigenvalues --- 0.04829 0.04890 0.05249 0.05296 0.05712 Eigenvalues --- 0.06175 0.06352 0.06617 0.06942 0.07027 Eigenvalues --- 0.07092 0.07268 0.08542 0.09130 0.09891 Eigenvalues --- 0.09996 0.10111 0.10266 0.11294 0.11560 Eigenvalues --- 0.11876 0.12738 0.14327 0.15007 0.15988 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16093 Eigenvalues --- 0.16378 0.16485 0.16966 0.17373 0.17786 Eigenvalues --- 0.18720 0.19302 0.19816 0.20871 0.22044 Eigenvalues --- 0.22945 0.23246 0.25214 0.25824 0.25923 Eigenvalues --- 0.27676 0.28322 0.28454 0.28998 0.31475 Eigenvalues --- 0.31699 0.32527 0.33010 0.33359 0.33367 Eigenvalues --- 0.33724 0.34125 0.34140 0.34326 0.34527 Eigenvalues --- 0.34575 0.34818 0.34858 0.35095 0.35139 Eigenvalues --- 0.35311 0.35583 0.38156 0.38584 0.39403 Eigenvalues --- 0.40388 0.41212 0.41778 0.42210 0.42295 Eigenvalues --- 0.42385 0.42758 0.43428 0.43528 0.43822 Eigenvalues --- 0.46959 0.47329 0.49733 0.52796 0.52907 Eigenvalues --- 0.53352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-8.44777540D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.46262 -0.16601 -0.28284 -0.01378 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00166012 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91359 0.00000 -0.00001 0.00001 0.00000 2.91359 R2 2.89908 -0.00000 0.00001 -0.00001 0.00000 2.89908 R3 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R4 2.67074 -0.00000 0.00001 -0.00000 0.00000 2.67075 R5 2.90432 -0.00000 -0.00000 0.00000 -0.00000 2.90432 R6 2.06775 0.00000 0.00000 -0.00000 0.00000 2.06775 R7 2.67192 -0.00000 0.00000 -0.00000 0.00000 2.67192 R8 2.66179 0.00000 -0.00002 0.00001 -0.00001 2.66178 R9 2.68773 -0.00001 0.00003 -0.00002 0.00001 2.68774 R10 2.07101 -0.00000 0.00000 -0.00000 0.00000 2.07101 R11 2.70396 -0.00000 0.00001 -0.00000 0.00000 2.70397 R12 2.89798 0.00000 -0.00001 0.00000 -0.00001 2.89797 R13 2.88501 -0.00000 0.00001 -0.00000 0.00000 2.88501 R14 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 R15 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08449 R16 2.70807 0.00001 -0.00001 0.00002 0.00001 2.70808 R17 2.69361 -0.00002 0.00001 -0.00003 -0.00002 2.69359 R18 2.66637 0.00001 0.00002 0.00002 0.00004 2.66641 R19 2.83873 0.00001 -0.00001 0.00001 -0.00000 2.83873 R20 2.09072 0.00000 -0.00000 -0.00000 -0.00001 2.09071 R21 2.68760 0.00001 -0.00001 0.00002 0.00001 2.68761 R22 2.08456 -0.00000 0.00000 -0.00000 0.00000 2.08456 R23 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R24 2.63080 0.00001 -0.00003 0.00000 -0.00002 2.63078 R25 2.65244 -0.00002 -0.00000 0.00002 0.00001 2.65246 R26 2.64261 -0.00002 0.00009 -0.00007 0.00001 2.64262 R27 2.05548 0.00000 -0.00001 0.00001 -0.00000 2.05548 R28 2.64338 0.00003 -0.00010 0.00009 -0.00001 2.64337 R29 2.04808 0.00001 -0.00005 0.00005 0.00000 2.04808 R30 2.65561 -0.00001 -0.00000 0.00001 0.00001 2.65562 R31 2.57768 0.00000 -0.00001 0.00003 0.00002 2.57770 R32 2.61915 -0.00000 0.00007 -0.00009 -0.00002 2.61913 R33 2.05131 0.00001 -0.00006 0.00006 0.00000 2.05131 R34 2.05095 -0.00000 0.00001 -0.00001 0.00000 2.05095 R35 2.68095 -0.00000 0.00009 -0.00007 0.00003 2.68097 R36 2.06263 -0.00000 0.00001 -0.00001 0.00000 2.06263 R37 2.07511 -0.00000 -0.00004 0.00003 -0.00001 2.07510 R38 2.07505 0.00000 -0.00004 0.00003 -0.00001 2.07504 R39 1.83326 -0.00000 0.00000 -0.00000 0.00000 1.83327 R40 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R41 1.83862 -0.00000 0.00001 -0.00000 0.00000 1.83862 A1 1.91814 0.00000 0.00003 -0.00000 0.00003 1.91817 A2 1.89457 -0.00000 0.00001 -0.00001 -0.00001 1.89456 A3 1.96954 0.00000 -0.00004 0.00001 -0.00003 1.96951 A4 1.89436 0.00000 -0.00003 0.00001 -0.00002 1.89434 A5 1.92919 -0.00000 -0.00001 0.00001 0.00000 1.92920 A6 1.85537 -0.00000 0.00004 -0.00002 0.00002 1.85539 A7 1.92554 -0.00000 0.00003 -0.00001 0.00002 1.92556 A8 1.89459 0.00000 -0.00002 0.00001 -0.00001 1.89457 A9 1.97503 -0.00000 -0.00002 -0.00000 -0.00002 1.97501 A10 1.88234 -0.00000 0.00001 -0.00001 0.00000 1.88235 A11 1.92307 0.00000 -0.00001 0.00001 -0.00000 1.92307 A12 1.85968 0.00000 0.00000 -0.00000 0.00000 1.85968 A13 1.97461 -0.00000 0.00003 -0.00002 0.00001 1.97461 A14 1.84883 0.00000 -0.00002 0.00001 -0.00001 1.84882 A15 1.92332 0.00000 0.00000 0.00000 0.00000 1.92333 A16 1.95898 0.00000 -0.00001 0.00001 -0.00000 1.95897 A17 1.83060 -0.00000 0.00002 -0.00001 0.00000 1.83060 A18 1.92909 -0.00000 -0.00002 0.00002 -0.00000 1.92908 A19 2.00515 -0.00000 -0.00001 -0.00000 -0.00001 2.00514 A20 1.95315 -0.00000 -0.00000 -0.00001 -0.00001 1.95313 A21 1.87028 -0.00000 0.00001 0.00000 0.00001 1.87030 A22 1.91817 -0.00000 0.00000 -0.00001 -0.00001 1.91816 A23 1.90355 0.00000 -0.00001 0.00001 0.00000 1.90356 A24 1.90580 -0.00000 -0.00001 0.00001 -0.00000 1.90580 A25 1.91235 0.00000 0.00001 0.00000 0.00001 1.91236 A26 1.97625 0.00000 0.00000 0.00000 0.00001 1.97626 A27 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90852 A28 1.84928 0.00000 0.00001 -0.00001 0.00001 1.84928 A29 1.90261 0.00000 -0.00002 0.00002 0.00000 1.90261 A30 1.92186 -0.00000 0.00001 -0.00001 0.00001 1.92187 A31 1.90385 -0.00000 -0.00001 -0.00001 -0.00002 1.90383 A32 1.96928 0.00000 0.00000 0.00001 0.00001 1.96929 A33 1.93227 0.00000 -0.00004 0.00003 -0.00001 1.93226 A34 1.89366 0.00000 0.00000 0.00003 0.00003 1.89369 A35 1.88501 0.00000 0.00002 -0.00000 0.00002 1.88503 A36 1.90445 -0.00000 -0.00005 0.00001 -0.00004 1.90441 A37 1.90670 0.00000 0.00001 -0.00001 -0.00000 1.90669 A38 1.94192 -0.00000 0.00006 -0.00005 0.00000 1.94192 A39 1.96304 0.00000 -0.00001 0.00001 0.00001 1.96304 A40 1.95208 -0.00000 -0.00001 -0.00000 -0.00001 1.95207 A41 1.90065 0.00000 -0.00001 -0.00000 -0.00001 1.90064 A42 1.92835 0.00000 0.00000 0.00001 0.00001 1.92835 A43 1.92489 0.00000 0.00002 -0.00001 0.00001 1.92491 A44 1.85750 0.00000 0.00000 0.00000 0.00000 1.85751 A45 1.89962 0.00000 -0.00000 0.00000 -0.00000 1.89962 A46 2.11254 -0.00001 0.00013 -0.00006 0.00007 2.11261 A47 2.09484 0.00001 -0.00017 0.00010 -0.00008 2.09476 A48 2.07561 0.00000 0.00005 -0.00003 0.00001 2.07563 A49 2.11593 -0.00000 0.00002 -0.00003 -0.00001 2.11591 A50 2.09056 -0.00000 -0.00000 0.00000 -0.00000 2.09056 A51 2.07670 0.00001 -0.00002 0.00003 0.00002 2.07671 A52 2.08299 0.00001 -0.00012 0.00012 0.00000 2.08299 A53 2.08550 0.00000 -0.00002 0.00001 -0.00000 2.08549 A54 2.11469 -0.00001 0.00014 -0.00014 0.00000 2.11470 A55 2.09025 -0.00002 0.00017 -0.00016 0.00000 2.09025 A56 2.17621 -0.00002 0.00015 -0.00016 -0.00001 2.17620 A57 2.01672 0.00003 -0.00032 0.00033 0.00000 2.01673 A58 2.09740 0.00001 -0.00009 0.00008 -0.00000 2.09740 A59 2.06680 -0.00000 0.00010 -0.00011 -0.00001 2.06679 A60 2.11899 -0.00000 -0.00002 0.00003 0.00001 2.11900 A61 2.10419 0.00000 -0.00003 0.00003 -0.00000 2.10418 A62 2.07986 0.00001 -0.00008 0.00010 0.00002 2.07988 A63 2.09910 -0.00002 0.00011 -0.00013 -0.00001 2.09909 A64 2.06469 -0.00000 0.00001 -0.00003 -0.00002 2.06467 A65 1.84845 0.00001 -0.00011 0.00014 0.00003 1.84848 A66 1.94741 -0.00000 -0.00006 0.00004 -0.00003 1.94738 A67 1.94733 -0.00000 -0.00006 0.00003 -0.00003 1.94730 A68 1.90716 -0.00000 0.00005 -0.00004 0.00001 1.90717 A69 1.90726 -0.00000 0.00005 -0.00005 0.00000 1.90726 A70 1.90501 -0.00000 0.00013 -0.00012 0.00001 1.90502 A71 1.88378 0.00000 -0.00003 0.00002 -0.00001 1.88376 A72 1.85064 0.00000 -0.00001 0.00001 -0.00000 1.85063 A73 1.84697 0.00000 -0.00002 0.00001 -0.00001 1.84696 D1 -0.87602 -0.00000 0.00013 -0.00002 0.00011 -0.87591 D2 1.18306 -0.00000 0.00015 -0.00003 0.00013 1.18319 D3 -3.03958 -0.00000 0.00013 -0.00002 0.00011 -3.03947 D4 1.19333 0.00000 0.00012 -0.00001 0.00010 1.19344 D5 -3.03077 0.00000 0.00014 -0.00002 0.00011 -3.03066 D6 -0.97023 -0.00000 0.00012 -0.00002 0.00010 -0.97013 D7 -3.03799 -0.00000 0.00014 -0.00004 0.00011 -3.03788 D8 -0.97891 -0.00000 0.00017 -0.00005 0.00012 -0.97879 D9 1.08164 -0.00000 0.00014 -0.00004 0.00010 1.08174 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0.00000 -0.00001 -0.00000 -0.00002 -2.94067 D47 1.21399 -0.00000 0.00000 -0.00002 -0.00002 1.21397 D48 -0.87400 0.00000 0.00001 -0.00001 -0.00000 -0.87400 D49 1.25325 -0.00000 -0.00001 -0.00001 -0.00003 1.25322 D50 -0.87530 -0.00000 0.00000 -0.00003 -0.00003 -0.87532 D51 -2.96328 0.00000 0.00001 -0.00002 -0.00001 -2.96329 D52 -1.24133 0.00000 0.00001 0.00000 0.00001 -1.24131 D53 2.90997 0.00000 0.00000 0.00001 0.00001 2.90998 D54 0.82446 -0.00000 0.00001 0.00000 0.00001 0.82448 D55 0.87616 0.00000 0.00001 -0.00000 0.00001 0.87616 D56 -1.25573 0.00000 -0.00000 0.00001 0.00001 -1.25572 D57 2.94195 -0.00000 0.00001 0.00000 0.00001 2.94195 D58 2.96138 0.00000 -0.00000 0.00001 0.00001 2.96140 D59 0.82950 0.00000 -0.00001 0.00002 0.00001 0.82951 D60 -1.25601 -0.00000 -0.00000 0.00001 0.00001 -1.25600 D61 3.12825 0.00000 0.00003 -0.00001 0.00001 3.12826 D62 0.98511 0.00000 0.00001 -0.00001 -0.00000 0.98511 D63 -1.10212 -0.00000 0.00002 -0.00002 0.00000 -1.10212 D64 -1.05895 0.00000 -0.00002 0.00004 0.00002 -1.05894 D65 3.13479 0.00000 0.00006 -0.00001 0.00005 3.13485 D66 1.02784 0.00000 -0.00002 0.00004 0.00002 1.02786 D67 1.04014 -0.00000 0.00005 -0.00006 -0.00000 1.04014 D68 3.12309 0.00000 0.00000 0.00001 0.00001 3.12309 D69 -1.03358 -0.00000 0.00005 -0.00006 -0.00002 -1.03359 D70 -1.91166 -0.00001 -0.00260 -0.00005 -0.00265 -1.91431 D71 1.20857 -0.00000 -0.00227 -0.00004 -0.00230 1.20627 D72 2.26479 -0.00001 -0.00253 -0.00011 -0.00264 2.26215 D73 -0.89817 -0.00001 -0.00219 -0.00009 -0.00228 -0.90045 D74 0.15970 -0.00000 -0.00255 -0.00006 -0.00261 0.15709 D75 -3.00326 -0.00000 -0.00221 -0.00005 -0.00226 -3.00551 D76 -0.97244 0.00000 -0.00006 0.00005 -0.00001 -0.97245 D77 1.14550 0.00000 -0.00006 0.00004 -0.00002 1.14548 D78 -3.07994 0.00000 -0.00006 0.00004 -0.00001 -3.07995 D79 3.12036 0.00000 0.00030 0.00003 0.00032 3.12069 D80 -0.02136 0.00000 0.00034 -0.00000 0.00034 -0.02103 D81 -0.00009 0.00000 -0.00004 0.00001 -0.00002 -0.00012 D82 3.14137 0.00000 0.00000 -0.00002 -0.00001 3.14135 D83 -3.12151 -0.00000 -0.00029 -0.00000 -0.00029 -3.12179 D84 0.02841 -0.00000 -0.00031 -0.00003 -0.00034 0.02807 D85 -0.00083 -0.00000 0.00005 0.00001 0.00006 -0.00077 D86 -3.13410 -0.00000 0.00002 -0.00001 0.00001 -3.13409 D87 0.00009 -0.00000 0.00002 -0.00002 -0.00001 0.00008 D88 3.13983 0.00000 0.00005 -0.00002 0.00004 3.13987 D89 -3.14138 -0.00000 -0.00002 0.00000 -0.00002 -3.14140 D90 -0.00163 0.00000 0.00001 0.00001 0.00003 -0.00160 D91 0.00083 -0.00000 -0.00001 0.00002 0.00001 0.00084 D92 3.14065 0.00000 0.00004 -0.00001 0.00004 3.14069 D93 -3.13889 -0.00000 -0.00005 0.00001 -0.00004 -3.13893 D94 0.00094 0.00000 0.00001 -0.00001 -0.00001 0.00093 D95 -0.00175 0.00000 0.00002 0.00000 0.00003 -0.00172 D96 3.13920 0.00000 0.00002 -0.00001 0.00001 3.13921 D97 3.14146 -0.00000 -0.00003 0.00002 -0.00000 3.14146 D98 -0.00078 -0.00000 -0.00003 0.00001 -0.00002 -0.00080 D99 0.00395 -0.00000 -0.00014 0.00011 -0.00003 0.00391 D100 -3.13935 0.00000 -0.00009 0.00008 -0.00000 -3.13935 D101 0.00175 -0.00000 -0.00004 -0.00002 -0.00006 0.00169 D102 3.13493 0.00000 -0.00002 0.00001 -0.00001 3.13492 D103 -3.13917 -0.00000 -0.00004 -0.00000 -0.00004 -3.13922 D104 -0.00599 0.00000 -0.00001 0.00002 0.00001 -0.00598 D105 3.13899 -0.00000 0.00015 -0.00015 -0.00001 3.13899 D106 -1.07070 0.00000 0.00011 -0.00010 0.00001 -1.07069 D107 1.06543 -0.00000 0.00018 -0.00020 -0.00001 1.06542 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008456 0.001800 NO RMS Displacement 0.001660 0.001200 NO Predicted change in Energy=-4.097799D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000743 0.006491 0.003914 2 6 0 -0.008548 0.019479 1.545647 3 6 0 1.429911 0.029982 2.086743 4 8 0 2.208115 1.083978 1.569523 5 6 0 2.302681 1.118427 0.142191 6 6 0 0.920941 1.113906 -0.523034 7 1 0 1.047072 0.996804 -1.612587 8 8 0 0.243251 2.348875 -0.259923 9 6 0 0.987916 3.489017 -0.680961 10 8 0 2.223651 3.556040 -0.003173 11 6 0 3.031130 2.407458 -0.229989 12 1 0 3.331906 2.354596 -1.289977 13 1 0 3.925649 2.532337 0.384781 14 6 0 0.188500 4.722096 -0.369463 15 6 0 -0.384292 5.482038 -1.385570 16 6 0 -1.149898 6.616601 -1.098903 17 6 0 -1.343242 6.994333 0.233993 18 6 0 -0.767418 6.233046 1.265358 19 6 0 -0.012141 5.110602 0.964312 20 1 0 0.438437 4.525056 1.759312 21 1 0 -0.929573 6.547208 2.291680 22 8 0 -2.067015 8.078209 0.636516 23 6 0 -2.676641 8.886574 -0.357286 24 1 0 -3.197180 9.680779 0.180898 25 1 0 -1.930784 9.332302 -1.028735 26 1 0 -3.402022 8.316282 -0.952542 27 1 0 -1.581395 7.188500 -1.912142 28 1 0 -0.237558 5.193747 -2.424070 29 1 0 1.172696 3.394537 -1.767678 30 1 0 2.879108 0.253073 -0.215780 31 8 0 1.974515 -1.245773 1.772471 32 1 0 2.818791 -1.334042 2.242093 33 1 0 1.425176 0.189313 3.171018 34 1 0 -0.500724 0.936464 1.883568 35 8 0 -0.733142 -1.057009 2.107165 36 1 0 -0.190671 -1.850717 1.961779 37 1 0 0.387875 -0.960801 -0.334683 38 8 0 -1.293934 0.131304 -0.552402 39 1 0 -1.542281 1.065237 -0.439533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541807 0.000000 3 C 2.526954 1.536900 0.000000 4 O 2.913960 2.459131 1.408554 0.000000 5 C 2.561500 2.918759 2.393266 1.430877 0.000000 6 C 1.534126 2.518166 2.871389 2.456931 1.533542 7 H 2.166036 3.470437 3.842700 3.388428 2.161155 8 O 2.369790 2.957967 3.506032 2.967748 2.432478 9 C 3.684358 4.241276 4.452018 3.512518 2.833000 10 O 4.188947 4.459688 4.175027 2.929966 2.443222 11 C 3.874482 4.253819 3.685586 2.380588 1.526682 12 H 4.277184 4.965095 4.519253 3.324773 2.153723 13 H 4.684177 4.810403 3.922647 2.539937 2.166107 14 C 4.734148 5.081445 5.439667 4.590688 4.209274 15 C 5.662102 6.210698 6.713657 5.898820 5.347427 16 C 6.799288 7.198496 7.758047 7.000476 6.609882 17 C 7.119353 7.221526 7.721739 7.023395 6.915740 18 C 6.399143 6.266008 6.631812 5.954764 6.070119 19 C 5.193693 5.124207 5.399265 4.637836 4.687404 20 H 4.867416 4.532734 4.614751 3.874119 4.206616 21 H 6.991251 6.634463 6.934220 6.341410 6.673788 22 O 8.355974 8.367015 8.894133 8.250243 8.232690 23 C 9.281529 9.453320 10.063611 9.404995 9.240522 24 H 10.190211 10.265020 10.871067 10.249414 10.176633 25 H 9.579258 9.851452 10.369842 9.587298 9.314561 26 H 9.029736 9.305566 10.062186 9.494244 9.249389 27 H 7.599407 8.113261 8.735182 7.984207 7.493472 28 H 5.732262 6.525653 7.056370 6.230594 5.444883 29 H 3.999295 4.874882 5.122787 4.188996 3.178859 30 H 2.898725 3.390538 2.729753 2.080371 1.099658 31 O 2.932167 2.363229 1.422291 2.350212 2.890493 32 H 3.841386 3.211060 1.952866 2.583041 3.269643 33 H 3.478105 2.173991 1.095930 1.994544 3.287410 34 H 2.155905 1.094207 2.142508 2.730969 3.305236 35 O 2.468016 1.413918 2.420902 3.677482 4.220174 36 H 2.705278 1.924569 2.485746 3.810574 4.282934 37 H 1.096049 2.157253 2.816166 3.334726 2.866545 38 O 1.413298 2.463033 3.794033 4.204106 3.793747 39 H 1.921960 2.717883 4.035808 4.254660 3.889083 6 7 8 9 10 6 C 0.000000 7 H 1.103063 0.000000 8 O 1.433052 2.074590 0.000000 9 C 2.381298 2.661307 1.425386 0.000000 10 O 2.816262 3.244109 2.333485 1.411004 0.000000 11 C 2.492399 2.799645 2.788656 2.355392 1.422220 12 H 2.817848 2.677339 3.255892 2.674341 2.080279 13 H 3.444466 3.825382 3.742908 3.268229 2.023679 14 C 3.684982 4.019988 2.376379 1.502191 2.373962 15 C 4.639847 4.713561 3.387861 2.520230 3.524465 16 C 5.907593 6.055796 4.567082 3.811391 4.684922 17 C 6.346577 6.715192 4.933680 4.307978 4.959923 18 C 5.679304 6.244451 4.293568 3.794608 4.209754 19 C 4.365366 4.968468 3.031685 2.517256 2.889889 20 H 4.132537 4.918201 2.975092 2.707441 2.689300 21 H 6.392792 7.068055 5.050960 4.676098 4.914902 22 O 7.666417 8.056196 6.242292 5.668247 6.266501 23 C 8.566472 8.814209 7.160780 6.532026 7.249335 24 H 9.531304 9.830650 8.110962 7.523014 8.181181 25 H 8.713788 8.870684 7.354302 6.540927 7.188623 26 H 8.411106 8.590975 7.026926 6.530528 7.430303 27 H 6.715057 6.733176 5.429653 4.669404 5.596186 28 H 4.647705 4.463531 3.606662 2.728794 3.821044 29 H 2.610325 2.406025 2.056843 1.106356 2.060114 30 H 2.160985 2.420859 3.367800 3.776816 3.374080 31 O 3.456508 4.165084 4.477655 5.423187 5.125660 32 H 4.152134 4.840495 5.143673 5.929440 5.413716 33 H 3.841242 4.865992 4.222796 5.090873 4.695519 34 H 2.800776 3.823925 2.672630 3.912593 4.224238 35 O 3.790357 4.606936 4.261043 5.603752 5.871658 36 H 4.024794 4.734604 4.770830 6.073377 6.238831 37 H 2.150359 2.428950 3.313677 4.503425 4.886903 38 O 2.423229 2.711714 2.714056 4.061724 4.940028 39 H 2.465118 2.843499 2.206379 3.512107 4.536161 11 12 13 14 15 11 C 0.000000 12 H 1.103102 0.000000 13 H 1.092566 1.785760 0.000000 14 C 3.668453 4.041460 4.396614 0.000000 15 C 4.738514 4.857999 5.514569 1.392148 0.000000 16 C 5.996073 6.187711 6.681595 2.431572 1.398415 17 C 6.355300 6.760670 6.906038 2.805968 2.414457 18 C 5.594654 6.194882 6.041154 2.422683 2.781765 19 C 4.242033 4.884674 4.742310 1.403621 2.407988 20 H 3.894047 4.730880 4.245105 2.152435 3.388654 21 H 6.259674 6.968965 6.582450 3.415085 3.867051 22 O 7.674590 8.100585 8.168972 4.166874 3.696010 23 C 8.635612 8.924085 9.193326 5.054905 4.231205 24 H 9.584460 9.922973 10.093389 6.029450 5.291086 25 H 8.556404 8.743714 9.084897 5.116640 4.164553 26 H 8.764801 9.000075 9.430653 5.113707 4.162589 27 H 6.852984 6.920566 7.568570 3.405221 2.149964 28 H 4.823040 4.699789 5.683752 2.150672 1.087716 29 H 2.606259 2.443739 3.599336 2.164731 2.632087 30 H 2.159789 2.403190 2.578947 5.218731 6.273775 31 O 4.297951 4.917698 4.472888 6.587351 7.797476 32 H 4.489444 5.132725 4.429857 7.100385 8.359344 33 H 4.366476 5.312678 4.416474 5.883068 7.214541 34 H 4.370920 5.174121 4.938213 4.458945 5.600273 35 O 5.624462 6.301130 6.128160 6.354618 7.421592 36 H 5.771994 6.377078 6.216283 6.984292 8.062973 37 H 4.282865 4.535611 5.023494 5.686500 6.573490 38 O 4.898062 5.185117 5.821282 4.827676 5.491081 39 H 4.770908 5.113062 5.721026 4.046373 4.663052 16 17 18 19 20 16 C 0.000000 17 C 1.398811 0.000000 18 C 2.425518 1.405293 0.000000 19 C 2.796315 2.419429 1.385984 0.000000 20 H 3.881592 3.405629 2.148326 1.085315 0.000000 21 H 3.398442 2.145954 1.085508 2.160422 2.498793 22 O 2.447260 1.364060 2.342867 3.624451 4.490307 23 C 2.834381 2.389171 3.649564 4.806677 5.762511 24 H 3.901082 3.264490 4.355073 5.625364 6.503120 25 H 2.826613 2.721357 4.027614 5.047393 6.041194 26 H 2.825314 2.719189 4.024934 5.044006 6.039591 27 H 1.083797 2.168020 3.416425 3.879974 4.965201 28 H 2.147777 3.395577 3.869467 3.396890 4.290081 29 H 4.027828 4.826507 4.584811 3.436931 3.775827 30 H 7.583355 7.967128 7.158980 5.774732 5.301670 31 O 8.934410 9.015197 7.981735 6.708460 5.971782 32 H 9.493444 9.524538 8.430643 7.154044 6.342571 33 H 8.134694 7.911924 6.705648 5.581623 4.665323 34 H 6.448295 6.334723 5.339203 4.301996 3.711530 35 O 8.326874 8.288854 7.338577 6.313904 5.714284 36 H 9.054466 9.085625 8.134179 7.034684 6.409934 37 H 7.769543 8.161146 7.459643 6.221683 5.872137 38 O 6.509876 6.908112 6.388484 5.360674 5.258345 39 H 5.604139 5.970547 5.496664 4.547206 4.552857 21 22 23 24 25 21 H 0.000000 22 O 2.525333 0.000000 23 C 3.942321 1.418711 0.000000 24 H 4.406439 2.013229 1.091496 0.000000 25 H 4.447957 2.089107 1.098098 1.785611 0.000000 26 H 4.446077 2.089025 1.098063 1.785636 1.789594 27 H 4.302120 2.742821 2.549627 3.633598 2.344860 28 H 4.954698 4.586308 4.884434 5.973163 4.684187 29 H 5.553131 6.181639 6.853399 7.899975 6.740525 30 H 7.772358 9.296413 10.267605 11.223202 10.306714 31 O 8.332699 10.225508 11.350488 12.192993 11.618683 32 H 8.727360 10.725645 11.891911 12.718755 12.125497 33 H 6.836732 8.991873 10.242860 10.972461 10.606349 34 H 5.641890 7.417070 8.541680 9.307685 9.000926 35 O 7.608991 9.348488 10.427155 11.184010 10.918150 36 H 8.436822 10.191200 11.262661 12.049317 11.706028 37 H 8.062484 9.416656 10.313223 11.241070 10.573829 38 O 7.027474 8.072452 8.865929 9.764862 9.235304 39 H 6.155237 7.114422 7.903597 8.794952 8.297135 26 27 28 29 30 26 H 0.000000 27 H 2.346787 0.000000 28 H 4.682889 2.459066 0.000000 29 H 6.768757 4.690420 2.378408 0.000000 30 H 10.247475 8.418662 6.245031 3.897310 0.000000 31 O 11.303351 9.867007 7.998228 5.891354 2.649145 32 H 11.917759 10.452418 8.586407 6.414621 2.926383 33 H 10.312769 9.157870 7.688566 5.893040 3.686243 34 H 8.421565 7.393457 6.062133 4.708933 4.037022 35 O 10.214857 9.212099 7.736255 6.201845 4.490071 36 H 11.053230 9.932211 8.298334 6.578777 4.311756 37 H 10.040385 8.530973 6.529561 4.651708 2.773783 38 O 8.461560 7.192742 5.499764 4.267300 4.188367 39 H 7.503296 6.297972 4.762907 3.815850 4.500928 31 32 33 34 35 31 O 0.000000 32 H 0.970123 0.000000 33 H 2.077782 2.263996 0.000000 34 H 3.301713 4.037687 2.434102 0.000000 35 O 2.734787 3.565274 2.709877 2.019393 0.000000 36 H 2.256064 3.066332 2.869659 2.805464 0.972309 37 H 2.653062 3.562084 3.832583 3.051205 2.688597 38 O 4.240771 5.183720 4.610941 2.685408 2.966458 39 H 4.754113 5.653903 4.754905 2.549161 3.412375 36 37 38 39 36 H 0.000000 37 H 2.529902 0.000000 38 O 3.386252 2.017071 0.000000 39 H 4.011974 2.800237 0.972958 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.672651 -0.960662 1.051147 2 6 0 -2.891250 -1.380867 -0.416100 3 6 0 -3.425265 -0.196246 -1.236808 4 8 0 -2.611600 0.950093 -1.148046 5 6 0 -2.393826 1.432454 0.181357 6 6 0 -1.853654 0.335368 1.106757 7 1 0 -1.838798 0.714169 2.142632 8 8 0 -0.521287 -0.023681 0.720077 9 6 0 0.369134 1.089263 0.704962 10 8 0 -0.067618 2.065256 -0.215699 11 6 0 -1.366398 2.557937 0.089496 12 1 0 -1.352049 3.107541 1.045824 13 1 0 -1.629944 3.251775 -0.712274 14 6 0 1.731506 0.604251 0.298411 15 6 0 2.779630 0.557782 1.213479 16 6 0 4.042802 0.083753 0.845706 17 6 0 4.256371 -0.351583 -0.466371 18 6 0 3.203707 -0.306805 -1.396284 19 6 0 1.957358 0.164885 -1.015400 20 1 0 1.144970 0.205952 -1.733906 21 1 0 3.394211 -0.647900 -2.409048 22 8 0 5.441195 -0.832154 -0.941665 23 6 0 6.543044 -0.905412 -0.050989 24 1 0 7.371270 -1.314218 -0.632610 25 1 0 6.821783 0.086425 0.328988 26 1 0 6.332916 -1.570163 0.797358 27 1 0 4.839063 0.061498 1.580614 28 1 0 2.620107 0.895004 2.235222 29 1 0 0.385872 1.527627 1.720630 30 1 0 -3.333780 1.824709 0.595929 31 8 0 -4.745280 0.042613 -0.764135 32 1 0 -5.169995 0.671006 -1.369014 33 1 0 -3.438831 -0.450007 -2.302868 34 1 0 -1.927052 -1.675809 -0.841094 35 8 0 -3.749861 -2.495833 -0.553214 36 1 0 -4.644093 -2.172773 -0.349829 37 1 0 -3.650517 -0.774894 1.510049 38 8 0 -2.056483 -1.970066 1.825003 39 1 0 -1.120701 -1.974474 1.558660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6768392 0.1451517 0.1371709 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1827119178 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000638 -0.000014 0.000032 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1070.83400703 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 -0.000001172 0.000003305 -0.000002404 2 6 -0.000001156 0.000000783 0.000003286 3 6 0.000000790 -0.000016803 0.000000248 4 8 -0.000001287 0.000007908 -0.000003801 5 6 0.000000596 0.000002594 -0.000000355 6 6 0.000005029 -0.000012222 -0.000001719 7 1 -0.000002521 0.000001140 0.000001164 8 8 0.000008513 0.000023290 -0.000003218 9 6 -0.000013958 -0.000026225 -0.000003315 10 8 0.000001814 0.000010073 0.000000865 11 6 0.000004050 -0.000008543 -0.000001807 12 1 -0.000000847 0.000000500 0.000000220 13 1 -0.000001217 0.000000211 0.000000171 14 6 0.000002711 -0.000003056 0.000038672 15 6 -0.000019389 0.000033979 -0.000013638 16 6 0.000028595 -0.000042650 -0.000026208 17 6 -0.000010021 0.000023281 0.000064013 18 6 0.000002015 -0.000005376 -0.000023343 19 6 0.000006161 -0.000013306 -0.000027895 20 1 -0.000005027 0.000007080 0.000007768 21 1 0.000000426 0.000000948 0.000005584 22 8 -0.000005295 0.000007012 -0.000022829 23 6 0.000007648 -0.000008533 0.000013610 24 1 0.000000482 -0.000000959 -0.000002340 25 1 -0.000000842 0.000002444 -0.000002550 26 1 -0.000002354 0.000001612 -0.000002881 27 1 -0.000004672 0.000005504 -0.000000054 28 1 0.000002213 -0.000004884 0.000000100 29 1 -0.000002265 0.000002751 -0.000002333 30 1 -0.000000333 -0.000000780 -0.000000118 31 8 -0.000000456 0.000009872 0.000000810 32 1 -0.000002058 -0.000002365 0.000001673 33 1 0.000001891 0.000001355 -0.000000311 34 1 0.000000650 0.000000455 0.000001204 35 8 0.000000736 0.000001533 -0.000000380 36 1 -0.000000471 0.000000019 -0.000000002 37 1 -0.000001761 -0.000001598 0.000002250 38 8 0.000005817 0.000002003 -0.000004592 39 1 -0.000003036 -0.000002352 0.000004455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064013 RMS 0.000011916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030958 RMS 0.000004983 Search for a local minimum. Step number 10 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 5.48D-09 DEPred=-4.10D-08 R=-1.34D-01 Trust test=-1.34D-01 RLast= 6.15D-03 DXMaxT set to 1.26D-01 ITU= -1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00379 0.00512 0.00655 0.01106 Eigenvalues --- 0.01405 0.01486 0.01511 0.01515 0.01530 Eigenvalues --- 0.01602 0.02091 0.02105 0.02135 0.02140 Eigenvalues --- 0.02144 0.02153 0.02286 0.02310 0.02373 Eigenvalues --- 0.03046 0.03142 0.03831 0.04365 0.04605 Eigenvalues --- 0.04829 0.04892 0.05249 0.05296 0.05713 Eigenvalues --- 0.06174 0.06358 0.06618 0.06945 0.07027 Eigenvalues --- 0.07094 0.07271 0.08543 0.09130 0.09915 Eigenvalues --- 0.10001 0.10112 0.10267 0.11299 0.11560 Eigenvalues --- 0.11878 0.12738 0.14343 0.15005 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16027 0.16094 Eigenvalues --- 0.16249 0.16484 0.16969 0.17408 0.17787 Eigenvalues --- 0.18714 0.19318 0.19812 0.20885 0.22095 Eigenvalues --- 0.22873 0.23309 0.25293 0.25831 0.25963 Eigenvalues --- 0.27681 0.28321 0.28457 0.28999 0.30497 Eigenvalues --- 0.31631 0.32475 0.33013 0.33359 0.33365 Eigenvalues --- 0.33723 0.34125 0.34140 0.34326 0.34529 Eigenvalues --- 0.34612 0.34820 0.34853 0.35101 0.35144 Eigenvalues --- 0.35310 0.35559 0.37930 0.38205 0.39404 Eigenvalues --- 0.40294 0.41198 0.41888 0.42204 0.42252 Eigenvalues --- 0.42492 0.43033 0.43432 0.43530 0.43843 Eigenvalues --- 0.46786 0.46988 0.50091 0.52797 0.52907 Eigenvalues --- 0.53352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.60597645D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.61281 -0.61281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103299 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91359 0.00000 0.00000 0.00001 0.00001 2.91360 R2 2.89908 -0.00000 0.00000 -0.00001 -0.00001 2.89907 R3 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R4 2.67075 -0.00000 0.00000 -0.00001 -0.00000 2.67074 R5 2.90432 0.00000 -0.00000 0.00000 -0.00000 2.90432 R6 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R7 2.67192 -0.00000 0.00000 -0.00000 -0.00000 2.67192 R8 2.66178 0.00001 -0.00001 0.00002 0.00001 2.66179 R9 2.68774 -0.00001 0.00001 -0.00002 -0.00001 2.68773 R10 2.07101 -0.00000 0.00000 -0.00000 0.00000 2.07101 R11 2.70397 -0.00000 0.00000 -0.00000 0.00000 2.70397 R12 2.89797 -0.00000 -0.00000 -0.00001 -0.00001 2.89796 R13 2.88501 -0.00000 0.00000 -0.00001 -0.00001 2.88501 R14 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 R15 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08448 R16 2.70808 0.00001 0.00000 0.00002 0.00002 2.70810 R17 2.69359 -0.00002 -0.00001 -0.00005 -0.00006 2.69353 R18 2.66641 0.00000 0.00003 0.00000 0.00003 2.66644 R19 2.83873 0.00000 -0.00000 0.00001 0.00000 2.83873 R20 2.09071 0.00000 -0.00000 0.00001 0.00000 2.09071 R21 2.68761 0.00001 0.00001 0.00001 0.00002 2.68762 R22 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 R23 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R24 2.63078 0.00001 -0.00001 0.00004 0.00002 2.63080 R25 2.65246 -0.00002 0.00001 -0.00004 -0.00004 2.65242 R26 2.64262 -0.00003 0.00001 -0.00005 -0.00004 2.64258 R27 2.05548 0.00000 -0.00000 0.00000 0.00000 2.05549 R28 2.64337 0.00003 -0.00001 0.00006 0.00005 2.64342 R29 2.04808 0.00000 0.00000 0.00001 0.00001 2.04809 R30 2.65562 -0.00001 0.00001 -0.00002 -0.00001 2.65561 R31 2.57770 -0.00000 0.00001 -0.00002 -0.00001 2.57769 R32 2.61913 0.00000 -0.00002 0.00003 0.00001 2.61914 R33 2.05131 0.00001 0.00000 0.00001 0.00001 2.05132 R34 2.05095 -0.00000 0.00000 0.00000 0.00000 2.05095 R35 2.68097 -0.00001 0.00002 -0.00003 -0.00001 2.68096 R36 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R37 2.07510 0.00000 -0.00001 0.00001 -0.00000 2.07510 R38 2.07504 0.00000 -0.00000 0.00001 0.00000 2.07504 R39 1.83327 -0.00000 0.00000 -0.00000 -0.00000 1.83327 R40 1.83740 -0.00000 0.00000 -0.00000 0.00000 1.83740 R41 1.83862 -0.00000 0.00000 -0.00000 -0.00000 1.83862 A1 1.91817 0.00000 0.00002 -0.00000 0.00002 1.91819 A2 1.89456 -0.00000 -0.00000 -0.00001 -0.00002 1.89455 A3 1.96951 0.00000 -0.00002 0.00002 -0.00000 1.96951 A4 1.89434 0.00000 -0.00001 0.00001 -0.00001 1.89433 A5 1.92920 -0.00000 0.00000 0.00000 0.00000 1.92920 A6 1.85539 -0.00000 0.00001 -0.00002 -0.00000 1.85539 A7 1.92556 -0.00000 0.00001 -0.00001 0.00000 1.92557 A8 1.89457 0.00000 -0.00001 0.00001 0.00000 1.89458 A9 1.97501 -0.00000 -0.00001 -0.00000 -0.00001 1.97500 A10 1.88235 -0.00000 0.00000 -0.00001 -0.00000 1.88234 A11 1.92307 0.00000 -0.00000 0.00001 0.00001 1.92308 A12 1.85968 -0.00000 0.00000 0.00000 0.00000 1.85968 A13 1.97461 -0.00000 0.00000 -0.00002 -0.00002 1.97460 A14 1.84882 0.00000 -0.00000 0.00001 0.00001 1.84883 A15 1.92333 0.00000 0.00000 0.00000 0.00001 1.92333 A16 1.95897 0.00000 -0.00000 0.00001 0.00001 1.95899 A17 1.83060 -0.00000 0.00000 -0.00001 -0.00001 1.83059 A18 1.92908 -0.00000 -0.00000 0.00000 -0.00000 1.92908 A19 2.00514 -0.00000 -0.00001 0.00000 -0.00001 2.00514 A20 1.95313 0.00000 -0.00001 -0.00001 -0.00002 1.95311 A21 1.87030 -0.00000 0.00001 -0.00000 0.00000 1.87030 A22 1.91816 0.00000 -0.00000 0.00001 0.00000 1.91816 A23 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A24 1.90580 -0.00000 -0.00000 0.00000 0.00000 1.90580 A25 1.91236 0.00000 0.00001 0.00000 0.00001 1.91237 A26 1.97626 0.00000 0.00000 -0.00000 0.00000 1.97627 A27 1.90852 -0.00000 -0.00000 0.00000 0.00000 1.90852 A28 1.84928 0.00000 0.00000 0.00000 0.00000 1.84929 A29 1.90261 0.00000 0.00000 0.00002 0.00002 1.90263 A30 1.92187 -0.00000 0.00000 -0.00001 -0.00001 1.92186 A31 1.90383 -0.00000 -0.00001 -0.00001 -0.00002 1.90381 A32 1.96929 0.00000 0.00001 -0.00000 0.00001 1.96930 A33 1.93226 0.00000 -0.00001 0.00001 0.00000 1.93226 A34 1.89369 0.00000 0.00002 0.00000 0.00003 1.89372 A35 1.88503 0.00000 0.00001 0.00003 0.00004 1.88507 A36 1.90441 -0.00000 -0.00002 -0.00003 -0.00005 1.90436 A37 1.90669 0.00000 -0.00000 0.00001 0.00000 1.90670 A38 1.94192 -0.00000 0.00000 -0.00002 -0.00002 1.94190 A39 1.96304 -0.00000 0.00001 -0.00001 -0.00000 1.96304 A40 1.95207 -0.00000 -0.00001 0.00000 -0.00001 1.95206 A41 1.90064 0.00000 -0.00001 0.00001 0.00000 1.90064 A42 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A43 1.92491 0.00000 0.00001 -0.00000 0.00000 1.92491 A44 1.85751 -0.00000 0.00000 -0.00001 -0.00001 1.85750 A45 1.89962 0.00000 -0.00000 0.00001 0.00001 1.89963 A46 2.11261 -0.00001 0.00004 -0.00004 -0.00000 2.11261 A47 2.09476 0.00001 -0.00005 0.00006 0.00001 2.09477 A48 2.07563 -0.00000 0.00001 -0.00001 -0.00000 2.07562 A49 2.11591 -0.00000 -0.00001 0.00000 -0.00001 2.11591 A50 2.09056 -0.00000 -0.00000 -0.00003 -0.00003 2.09053 A51 2.07671 0.00001 0.00001 0.00003 0.00004 2.07675 A52 2.08299 0.00001 0.00000 0.00003 0.00003 2.08302 A53 2.08549 0.00000 -0.00000 0.00002 0.00001 2.08551 A54 2.11470 -0.00001 0.00000 -0.00004 -0.00004 2.11465 A55 2.09025 -0.00002 0.00000 -0.00005 -0.00005 2.09021 A56 2.17620 -0.00001 -0.00001 -0.00003 -0.00004 2.17617 A57 2.01673 0.00003 0.00000 0.00008 0.00008 2.01681 A58 2.09740 0.00001 -0.00000 0.00002 0.00002 2.09742 A59 2.06679 -0.00000 -0.00000 0.00001 0.00000 2.06679 A60 2.11900 -0.00000 0.00001 -0.00003 -0.00002 2.11897 A61 2.10418 0.00000 -0.00000 0.00001 0.00001 2.10419 A62 2.07988 0.00001 0.00001 0.00006 0.00007 2.07995 A63 2.09909 -0.00001 -0.00001 -0.00006 -0.00007 2.09902 A64 2.06467 0.00000 -0.00001 0.00002 0.00001 2.06468 A65 1.84848 0.00000 0.00002 -0.00002 0.00000 1.84848 A66 1.94738 0.00000 -0.00002 0.00003 0.00001 1.94739 A67 1.94730 0.00000 -0.00002 0.00003 0.00001 1.94731 A68 1.90717 -0.00000 0.00001 -0.00002 -0.00001 1.90716 A69 1.90726 -0.00000 0.00000 -0.00002 -0.00002 1.90724 A70 1.90502 -0.00000 0.00001 -0.00001 -0.00000 1.90502 A71 1.88376 0.00000 -0.00001 0.00002 0.00001 1.88377 A72 1.85063 0.00000 -0.00000 0.00000 -0.00000 1.85063 A73 1.84696 0.00000 -0.00001 0.00002 0.00001 1.84697 D1 -0.87591 -0.00000 0.00007 -0.00003 0.00004 -0.87587 D2 1.18319 -0.00000 0.00008 -0.00004 0.00004 1.18322 D3 -3.03947 -0.00000 0.00007 -0.00003 0.00004 -3.03943 D4 1.19344 0.00000 0.00006 -0.00003 0.00003 1.19347 D5 -3.03066 0.00000 0.00007 -0.00004 0.00003 -3.03062 D6 -0.97013 0.00000 0.00006 -0.00003 0.00003 -0.97010 D7 -3.03788 -0.00000 0.00007 -0.00004 0.00002 -3.03786 D8 -0.97879 -0.00000 0.00007 -0.00005 0.00002 -0.97876 D9 1.08174 -0.00000 0.00006 -0.00004 0.00002 1.08176 D10 0.86034 -0.00000 -0.00005 0.00002 -0.00003 0.86031 D11 2.98557 0.00000 -0.00004 0.00005 0.00000 2.98558 D12 -1.24794 -0.00000 -0.00006 0.00004 -0.00002 -1.24796 D13 -1.20914 -0.00000 -0.00005 0.00003 -0.00002 -1.20916 D14 0.91609 0.00000 -0.00004 0.00005 0.00001 0.91611 D15 2.96576 -0.00000 -0.00006 0.00005 -0.00001 2.96575 D16 3.04561 0.00000 -0.00005 0.00004 -0.00001 3.04560 D17 -1.11234 0.00000 -0.00005 0.00007 0.00002 -1.11232 D18 0.93733 0.00000 -0.00006 0.00006 -0.00000 0.93732 D19 1.30694 -0.00000 0.00026 -0.00025 0.00001 1.30696 D20 -0.84894 -0.00000 0.00025 -0.00026 -0.00001 -0.84895 D21 -2.90145 -0.00000 0.00025 -0.00026 -0.00001 -2.90146 D22 0.95202 0.00000 -0.00004 0.00003 -0.00001 0.95201 D23 -1.20114 -0.00000 -0.00004 0.00001 -0.00002 -1.20117 D24 2.99505 -0.00000 -0.00003 0.00000 -0.00003 2.99502 D25 -1.11457 0.00000 -0.00004 0.00002 -0.00002 -1.11459 D26 3.01545 -0.00000 -0.00004 0.00001 -0.00003 3.01542 D27 0.92846 -0.00000 -0.00003 0.00000 -0.00003 0.92842 D28 -3.13791 0.00000 -0.00004 0.00002 -0.00002 -3.13793 D29 0.99211 -0.00000 -0.00004 0.00001 -0.00003 0.99208 D30 -1.09488 -0.00000 -0.00004 -0.00000 -0.00004 -1.09492 D31 1.26283 -0.00000 0.00014 -0.00006 0.00008 1.26291 D32 -0.90210 -0.00000 0.00013 -0.00005 0.00008 -0.90202 D33 -2.93961 -0.00000 0.00013 -0.00005 0.00008 -2.93953 D34 -0.99455 -0.00000 -0.00002 -0.00003 -0.00005 -0.99460 D35 1.09660 -0.00000 -0.00002 -0.00002 -0.00004 1.09656 D36 -3.09137 -0.00000 -0.00003 -0.00002 -0.00004 -3.09141 D37 -2.95999 0.00000 -0.00010 0.00015 0.00005 -2.95994 D38 1.16020 0.00000 -0.00010 0.00016 0.00006 1.16026 D39 -0.87678 0.00000 -0.00010 0.00016 0.00006 -0.87672 D40 0.93805 0.00000 0.00004 0.00002 0.00006 0.93811 D41 3.02397 0.00000 0.00004 0.00001 0.00006 3.02403 D42 -1.18248 0.00000 0.00005 0.00002 0.00007 -1.18240 D43 -0.87441 0.00000 -0.00001 -0.00001 -0.00002 -0.87442 D44 -3.00295 -0.00000 -0.00001 -0.00003 -0.00003 -3.00299 D45 1.19226 0.00000 0.00000 -0.00002 -0.00001 1.19225 D46 -2.94067 0.00000 -0.00001 -0.00000 -0.00001 -2.94068 D47 1.21397 0.00000 -0.00001 -0.00002 -0.00003 1.21394 D48 -0.87400 0.00000 -0.00000 -0.00001 -0.00001 -0.87401 D49 1.25322 0.00000 -0.00002 -0.00001 -0.00002 1.25320 D50 -0.87532 -0.00000 -0.00002 -0.00002 -0.00004 -0.87537 D51 -2.96329 0.00000 -0.00001 -0.00002 -0.00002 -2.96332 D52 -1.24131 0.00000 0.00001 0.00002 0.00003 -1.24129 D53 2.90998 0.00000 0.00001 0.00002 0.00002 2.91001 D54 0.82448 -0.00000 0.00001 0.00000 0.00001 0.82449 D55 0.87616 0.00000 0.00000 0.00001 0.00001 0.87617 D56 -1.25572 0.00000 0.00000 0.00000 0.00001 -1.25572 D57 2.94195 -0.00000 0.00000 -0.00001 -0.00001 2.94195 D58 2.96140 0.00000 0.00001 0.00001 0.00002 2.96141 D59 0.82951 0.00000 0.00001 0.00001 0.00001 0.82952 D60 -1.25600 -0.00000 0.00001 -0.00001 0.00000 -1.25600 D61 3.12826 0.00000 0.00001 0.00001 0.00001 3.12828 D62 0.98511 0.00000 -0.00000 0.00002 0.00001 0.98512 D63 -1.10212 0.00000 0.00000 0.00001 0.00001 -1.10211 D64 -1.05894 -0.00000 0.00001 -0.00001 -0.00000 -1.05894 D65 3.13485 0.00000 0.00003 0.00001 0.00004 3.13489 D66 1.02786 0.00000 0.00001 0.00002 0.00003 1.02789 D67 1.04014 0.00000 -0.00000 -0.00001 -0.00001 1.04013 D68 3.12309 0.00000 0.00000 -0.00001 -0.00001 3.12308 D69 -1.03359 -0.00000 -0.00001 -0.00006 -0.00006 -1.03366 D70 -1.91431 -0.00000 -0.00163 -0.00005 -0.00168 -1.91599 D71 1.20627 -0.00000 -0.00141 -0.00003 -0.00144 1.20483 D72 2.26215 -0.00000 -0.00162 -0.00005 -0.00167 2.26048 D73 -0.90045 -0.00000 -0.00140 -0.00003 -0.00143 -0.90188 D74 0.15709 -0.00000 -0.00160 -0.00002 -0.00162 0.15547 D75 -3.00551 -0.00000 -0.00138 -0.00000 -0.00139 -3.00690 D76 -0.97245 0.00000 -0.00000 0.00002 0.00001 -0.97244 D77 1.14548 0.00000 -0.00001 0.00003 0.00002 1.14549 D78 -3.07995 0.00000 -0.00001 0.00003 0.00002 -3.07993 D79 3.12069 0.00000 0.00020 0.00001 0.00021 3.12090 D80 -0.02103 0.00000 0.00021 0.00002 0.00023 -0.02080 D81 -0.00012 0.00000 -0.00001 -0.00001 -0.00002 -0.00014 D82 3.14135 0.00000 -0.00001 0.00000 -0.00000 3.14135 D83 -3.12179 -0.00000 -0.00018 -0.00002 -0.00020 -3.12199 D84 0.02807 -0.00000 -0.00021 -0.00002 -0.00023 0.02784 D85 -0.00077 -0.00000 0.00004 -0.00000 0.00003 -0.00073 D86 -3.13409 -0.00000 0.00000 0.00000 0.00000 -3.13409 D87 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00009 D88 3.13987 0.00000 0.00002 0.00001 0.00003 3.13991 D89 -3.14140 0.00000 -0.00001 0.00000 -0.00001 -3.14141 D90 -0.00160 0.00000 0.00002 -0.00000 0.00002 -0.00159 D91 0.00084 -0.00000 0.00000 -0.00001 -0.00000 0.00083 D92 3.14069 0.00000 0.00002 -0.00000 0.00002 3.14071 D93 -3.13893 -0.00000 -0.00002 -0.00001 -0.00003 -3.13896 D94 0.00093 0.00000 -0.00001 -0.00000 -0.00001 0.00092 D95 -0.00172 0.00000 0.00002 -0.00000 0.00002 -0.00170 D96 3.13921 0.00000 0.00001 0.00000 0.00001 3.13921 D97 3.14146 -0.00000 -0.00000 -0.00000 -0.00001 3.14145 D98 -0.00080 -0.00000 -0.00001 -0.00000 -0.00001 -0.00082 D99 0.00391 -0.00000 -0.00002 0.00003 0.00001 0.00392 D100 -3.13935 0.00000 -0.00000 0.00003 0.00003 -3.13933 D101 0.00169 -0.00000 -0.00004 0.00001 -0.00003 0.00166 D102 3.13492 0.00000 -0.00000 0.00000 -0.00000 3.13492 D103 -3.13922 -0.00000 -0.00003 0.00000 -0.00002 -3.13924 D104 -0.00598 0.00000 0.00001 0.00000 0.00001 -0.00598 D105 3.13899 -0.00000 -0.00000 -0.00003 -0.00003 3.13896 D106 -1.07069 -0.00000 0.00001 -0.00004 -0.00003 -1.07072 D107 1.06542 0.00000 -0.00001 -0.00001 -0.00002 1.06539 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005363 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-1.802999D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000665 0.006205 0.004338 2 6 0 -0.008090 0.019324 1.546075 3 6 0 1.430501 0.030134 2.086815 4 8 0 2.208376 1.084228 1.569287 5 6 0 2.302618 1.118504 0.141928 6 6 0 0.920722 1.113696 -0.522959 7 1 0 1.046586 0.996504 -1.612530 8 8 0 0.242914 2.348606 -0.259819 9 6 0 0.987279 3.488789 -0.681174 10 8 0 2.223192 3.556087 -0.003705 11 6 0 3.030790 2.407592 -0.230588 12 1 0 3.331315 2.354646 -1.290642 13 1 0 3.925435 2.532681 0.383955 14 6 0 0.187809 4.721808 -0.369572 15 6 0 -0.383709 5.482687 -1.385711 16 6 0 -1.149144 6.617325 -1.098990 17 6 0 -1.343651 6.994239 0.233996 18 6 0 -0.769107 6.231995 1.265361 19 6 0 -0.013956 5.109474 0.964259 20 1 0 0.435599 4.523249 1.759340 21 1 0 -0.932124 6.545484 2.291757 22 8 0 -2.067427 8.078113 0.636494 23 6 0 -2.675779 8.887335 -0.357382 24 1 0 -3.196589 9.681363 0.180797 25 1 0 -1.929106 9.333259 -1.027794 26 1 0 -3.400767 8.317693 -0.953741 27 1 0 -1.579669 7.189956 -1.912236 28 1 0 -0.236074 5.195031 -2.424261 29 1 0 1.171789 3.394266 -1.767935 30 1 0 2.879082 0.253183 -0.216061 31 8 0 1.975252 -1.245553 1.772552 32 1 0 2.819636 -1.333647 2.242010 33 1 0 1.426010 0.189587 3.171074 34 1 0 -0.500346 0.936249 1.884045 35 8 0 -0.732355 -1.057249 2.107850 36 1 0 -0.189743 -1.850860 1.962456 37 1 0 0.388012 -0.961064 -0.334257 38 8 0 -1.294013 0.130764 -0.551667 39 1 0 -1.542483 1.064669 -0.438830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541811 0.000000 3 C 2.526959 1.536899 0.000000 4 O 2.913943 2.459121 1.408559 0.000000 5 C 2.561495 2.918767 2.393266 1.430877 0.000000 6 C 1.534123 2.518182 2.871393 2.456911 1.533537 7 H 2.166031 3.470448 3.842710 3.388423 2.161163 8 O 2.369800 2.958008 3.506047 2.967713 2.432475 9 C 3.684339 4.241295 4.452022 3.512487 2.832996 10 O 4.188946 4.459723 4.175043 2.929951 2.443221 11 C 3.874477 4.253839 3.685592 2.380590 1.526679 12 H 4.277177 4.965110 4.519255 3.324778 2.153723 13 H 4.684171 4.810416 3.922649 2.539945 2.166104 14 C 4.734157 5.081480 5.439662 4.590627 4.209258 15 C 5.663110 6.211666 6.714174 5.898929 5.347535 16 C 6.800239 7.199444 7.758544 7.000558 6.609960 17 C 7.119619 7.221822 7.721891 7.023398 6.915780 18 C 6.398527 6.265399 6.631451 5.954602 6.070040 19 C 5.192782 5.123297 5.398730 4.637610 4.687279 20 H 4.865598 4.530748 4.613583 3.873722 4.206431 21 H 6.990141 6.633298 6.933525 6.341137 6.673637 22 O 8.356244 8.367334 8.894318 8.250274 8.232742 23 C 9.282324 9.454170 10.064077 9.405079 9.240589 24 H 10.190866 10.265744 10.871480 10.249502 10.176706 25 H 9.580089 9.852131 10.369950 9.586975 9.314394 26 H 9.031026 9.307108 10.063287 9.494797 9.249725 27 H 7.600842 8.114662 8.735937 7.984373 7.493616 28 H 5.733884 6.527135 7.057155 6.230768 5.445031 29 H 3.999319 4.874937 5.122832 4.189014 3.178906 30 H 2.898709 3.390512 2.729721 2.080373 1.099658 31 O 2.932188 2.363229 1.422284 2.350221 2.890479 32 H 3.841417 3.211058 1.952865 2.583083 3.269663 33 H 3.478110 2.173995 1.095930 1.994542 3.287408 34 H 2.155913 1.094208 2.142505 2.730960 3.305268 35 O 2.468008 1.413917 2.420907 3.677481 4.220167 36 H 2.705303 1.924567 2.485718 3.810550 4.282909 37 H 1.096050 2.157245 2.816176 3.334730 2.866544 38 O 1.413295 2.463034 3.794033 4.204077 3.793740 39 H 1.921964 2.717896 4.035812 4.254628 3.889085 6 7 8 9 10 6 C 0.000000 7 H 1.103060 0.000000 8 O 1.433063 2.074583 0.000000 9 C 2.381287 2.661282 1.425355 0.000000 10 O 2.816261 3.244100 2.333476 1.411019 0.000000 11 C 2.492395 2.799643 2.788653 2.355409 1.422228 12 H 2.817845 2.677339 3.255895 2.674367 2.080290 13 H 3.444461 3.825384 3.742899 3.268242 2.023678 14 C 3.684992 4.019992 2.376378 1.502193 2.373931 15 C 4.640471 4.714131 3.388622 2.520241 3.523871 16 C 5.908138 6.056285 4.567713 3.811380 4.684387 17 C 6.346743 6.715334 4.933857 4.308010 4.959814 18 C 5.678961 6.244147 4.293143 3.794611 4.210091 19 C 4.364824 4.968009 3.030965 2.517249 2.890467 20 H 4.131499 4.917392 2.973752 2.707502 2.690580 21 H 6.392182 7.067526 5.050252 4.676089 4.915451 22 O 7.666582 8.056325 6.242460 5.668278 6.266417 23 C 8.566896 8.814568 7.161234 6.532009 7.248946 24 H 9.531655 9.830938 8.111329 7.523013 8.180897 25 H 8.714218 8.871197 7.354783 6.540893 7.187910 26 H 8.411802 8.591435 7.027655 6.530509 7.429965 27 H 6.715876 6.733936 5.430559 4.669409 5.595467 28 H 4.648702 4.464499 3.607821 2.728774 3.820107 29 H 2.610364 2.406052 2.056849 1.106358 2.060132 30 H 2.160981 2.420887 3.367802 3.776823 3.374087 31 O 3.456509 4.165095 4.477667 5.423177 5.125652 32 H 4.152158 4.840537 5.143699 5.929455 5.413731 33 H 3.841246 4.865999 4.222808 5.090878 4.695535 34 H 2.800819 3.823960 2.672703 3.912651 4.224313 35 O 3.790359 4.606925 4.261086 5.603772 5.871695 36 H 4.024799 4.734609 4.770871 6.073385 6.238840 37 H 2.150353 2.428945 3.313685 4.503406 4.886902 38 O 2.423227 2.711705 2.714063 4.061698 4.940024 39 H 2.465129 2.843501 2.206396 3.512091 4.536167 11 12 13 14 15 11 C 0.000000 12 H 1.103102 0.000000 13 H 1.092566 1.785764 0.000000 14 C 3.668441 4.041468 4.396581 0.000000 15 C 4.738072 4.857478 5.513890 1.392160 0.000000 16 C 5.995651 6.187219 6.680928 2.431559 1.398393 17 C 6.355226 6.760596 6.905885 2.805994 2.414483 18 C 5.594921 6.195196 6.041566 2.422676 2.781758 19 C 4.242441 4.885131 4.742934 1.403602 2.407980 20 H 3.894976 4.731850 4.246528 2.152461 3.388677 21 H 6.260117 6.969478 6.583173 3.415071 3.867049 22 O 7.674533 8.100515 8.168843 4.166898 3.696005 23 C 8.635281 8.923687 9.192782 5.054889 4.231155 24 H 9.584218 9.922674 10.092976 6.029448 5.291041 25 H 8.555757 8.743121 9.083862 5.116646 4.164524 26 H 8.764541 8.999576 9.430219 5.113660 4.162510 27 H 6.852393 6.919854 7.567621 3.405224 2.149957 28 H 4.822284 4.698845 5.682635 2.150666 1.087716 29 H 2.606309 2.443803 3.599379 2.164718 2.631953 30 H 2.159793 2.403203 2.578951 5.218728 6.273883 31 O 4.297929 4.917671 4.472859 6.587339 7.797983 32 H 4.489454 5.132734 4.429860 7.100382 8.359677 33 H 4.366483 5.312681 4.416475 5.883056 7.215005 34 H 4.370978 5.174178 4.938259 4.459014 5.601341 35 O 5.624471 6.301126 6.128166 6.354669 7.422755 36 H 5.771974 6.377050 6.216252 6.984330 8.064041 37 H 4.282857 4.535596 5.023489 5.686507 6.574423 38 O 4.898057 5.185112 5.821274 4.827695 5.492483 39 H 4.770916 5.113075 5.721028 4.046403 4.664572 16 17 18 19 20 16 C 0.000000 17 C 1.398839 0.000000 18 C 2.425503 1.405286 0.000000 19 C 2.796295 2.419444 1.385990 0.000000 20 H 3.881574 3.405612 2.148289 1.085317 0.000000 21 H 3.398445 2.145953 1.085513 2.160418 2.498713 22 O 2.447253 1.364053 2.342917 3.624498 4.490321 23 C 2.834350 2.389165 3.649592 4.806690 5.762502 24 H 3.901053 3.264483 4.355122 5.625401 6.503132 25 H 2.826606 2.721376 4.027654 5.047418 6.041203 26 H 2.825270 2.719187 4.024945 5.043994 6.039562 27 H 1.083802 2.168023 3.416405 3.879960 4.965189 28 H 2.147780 3.395615 3.869461 3.396869 4.290099 29 H 4.027696 4.826487 4.584831 3.436978 3.776009 30 H 7.583434 7.967174 7.158917 5.774633 5.301536 31 O 8.934901 9.015344 7.981383 6.707954 5.970743 32 H 9.493759 9.524640 8.430413 7.153720 6.341911 33 H 8.135152 7.912063 6.705295 5.581114 4.664176 34 H 6.449346 6.335066 5.338533 4.300976 3.709193 35 O 8.328063 8.289238 7.337862 6.312874 5.712051 36 H 9.055554 9.085970 8.133520 7.033744 6.407930 37 H 7.770434 8.161397 7.459075 6.220865 5.870528 38 O 6.511223 6.908474 6.387655 5.359490 5.256065 39 H 5.605580 5.970932 5.495784 4.545933 4.550443 21 22 23 24 25 21 H 0.000000 22 O 2.525423 0.000000 23 C 3.942403 1.418704 0.000000 24 H 4.406551 2.013225 1.091495 0.000000 25 H 4.448043 2.089109 1.098098 1.785604 0.000000 26 H 4.446143 2.089028 1.098064 1.785626 1.789593 27 H 4.302118 2.742764 2.549533 3.633500 2.344800 28 H 4.954698 4.586309 4.884388 5.973118 4.684165 29 H 5.553173 6.181604 6.853266 7.899866 6.740549 30 H 7.772226 9.296469 10.267669 11.223273 10.306569 31 O 8.332026 10.225684 11.350952 12.193404 11.618829 32 H 8.726906 10.725778 11.892221 12.719042 12.125389 33 H 6.836039 8.992055 10.243315 10.972876 10.606321 34 H 5.640583 7.417436 8.542616 9.308480 9.001663 35 O 7.607580 9.348911 10.428280 11.184980 10.919118 36 H 8.435529 10.191583 11.263696 12.050211 11.706899 37 H 8.061449 9.416913 10.313986 11.241703 10.574645 38 O 7.025998 8.072809 8.867049 9.765768 9.236663 39 H 6.153697 7.114794 7.904752 8.795876 8.298551 26 27 28 29 30 26 H 0.000000 27 H 2.346678 0.000000 28 H 4.682811 2.459094 0.000000 29 H 6.768405 4.690268 2.378150 0.000000 30 H 10.247780 8.418806 6.245175 3.897379 0.000000 31 O 11.304420 9.867773 7.999020 5.891393 2.649094 32 H 11.918666 10.452917 8.586914 6.414688 2.926377 33 H 10.313970 9.158566 7.689263 5.893081 3.686210 34 H 8.423253 7.394968 6.063709 4.709017 4.037023 35 O 10.216814 9.213872 7.738044 6.201891 4.490019 36 H 11.055059 9.933856 8.300001 6.578824 4.311684 37 H 10.041610 8.532345 6.531088 4.651734 2.773769 38 O 8.463207 7.194786 5.502058 4.267309 4.188357 39 H 7.504979 6.300116 4.765347 3.815863 4.500930 31 32 33 34 35 31 O 0.000000 32 H 0.970122 0.000000 33 H 2.077776 2.263978 0.000000 34 H 3.301708 4.037679 2.434091 0.000000 35 O 2.734779 3.565254 2.709905 2.019393 0.000000 36 H 2.256028 3.066272 2.869640 2.805458 0.972309 37 H 2.653094 3.562130 3.832595 3.051203 2.688561 38 O 4.240794 5.183748 4.610942 2.685405 2.966456 39 H 4.754134 5.653929 4.754906 2.549174 3.412392 36 37 38 39 36 H 0.000000 37 H 2.529907 0.000000 38 O 3.386305 2.017068 0.000000 39 H 4.012030 2.800239 0.972958 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.672918 -0.959817 1.051728 2 6 0 -2.891578 -1.380904 -0.415260 3 6 0 -3.425337 -0.196695 -1.236727 4 8 0 -2.611432 0.949533 -1.148650 5 6 0 -2.393656 1.432705 0.180458 6 6 0 -1.853708 0.336108 1.106561 7 1 0 -1.838806 0.715538 2.142202 8 8 0 -0.521377 -0.023400 0.720145 9 6 0 0.369218 1.089357 0.704386 10 8 0 -0.067330 2.064877 -0.216896 11 6 0 -1.366047 2.557965 0.087947 12 1 0 -1.351648 3.108159 1.043935 13 1 0 -1.629441 3.251343 -0.714269 14 6 0 1.731522 0.603906 0.298122 15 6 0 2.780158 0.559675 1.212734 16 6 0 4.043324 0.085500 0.845211 17 6 0 4.256434 -0.352290 -0.466152 18 6 0 3.203246 -0.309765 -1.395570 19 6 0 1.956887 0.162125 -1.014943 20 1 0 1.144150 0.201414 -1.733155 21 1 0 3.393345 -0.652732 -2.407782 22 8 0 5.441243 -0.833260 -0.941056 23 6 0 6.543534 -0.904313 -0.050759 24 1 0 7.371660 -1.313913 -0.631960 25 1 0 6.822048 0.088379 0.327146 26 1 0 6.334095 -1.567492 0.798990 27 1 0 4.839990 0.064984 1.579738 28 1 0 2.620988 0.898796 2.233904 29 1 0 0.386051 1.528348 1.719783 30 1 0 -3.333574 1.825359 0.594735 31 8 0 -4.745318 0.042717 -0.764259 32 1 0 -5.169909 0.670777 -1.369570 33 1 0 -3.438910 -0.451113 -2.302631 34 1 0 -1.927435 -1.676312 -0.840056 35 8 0 -3.750413 -2.495783 -0.551667 36 1 0 -4.644591 -2.172394 -0.348568 37 1 0 -3.650764 -0.773596 1.510492 38 8 0 -2.056946 -1.968845 1.826225 39 1 0 -1.121158 -1.973591 1.559909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6769462 0.1451425 0.1371632 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1792178143 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000386 -0.000007 0.000020 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1070.83400702 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 -0.000000885 0.000001461 -0.000001024 2 6 -0.000001008 0.000001062 0.000001553 3 6 0.000000800 -0.000011313 0.000000660 4 8 -0.000000368 0.000004483 -0.000002577 5 6 0.000000209 0.000000740 -0.000000097 6 6 0.000002040 -0.000006591 -0.000001309 7 1 -0.000001635 0.000000342 0.000000769 8 8 0.000005611 0.000013153 -0.000002750 9 6 -0.000013115 -0.000013988 -0.000000523 10 8 0.000004209 0.000003675 0.000000802 11 6 0.000001393 -0.000002924 -0.000000395 12 1 -0.000000417 -0.000000042 -0.000000158 13 1 -0.000000097 -0.000000409 -0.000000239 14 6 0.000004060 -0.000003282 0.000019526 15 6 -0.000011898 0.000017816 -0.000006917 16 6 0.000014804 -0.000022525 -0.000015013 17 6 -0.000003219 0.000008963 0.000031983 18 6 -0.000002553 0.000002799 -0.000012177 19 6 0.000002922 -0.000005457 -0.000015427 20 1 -0.000001963 0.000003307 0.000003390 21 1 0.000000772 0.000000223 0.000002997 22 8 -0.000002744 0.000003737 -0.000012193 23 6 0.000004486 -0.000005166 0.000010524 24 1 0.000000593 -0.000000282 -0.000000622 25 1 -0.000000057 0.000001548 -0.000002337 26 1 -0.000001247 0.000000674 -0.000002212 27 1 -0.000001661 0.000002092 0.000000710 28 1 0.000000666 -0.000001890 0.000000038 29 1 -0.000000004 0.000001191 -0.000000783 30 1 -0.000000036 -0.000000357 0.000000043 31 8 0.000000448 0.000007679 -0.000000257 32 1 -0.000001898 -0.000001959 0.000001432 33 1 0.000001353 0.000001216 -0.000000240 34 1 0.000000320 0.000000202 0.000000767 35 8 0.000000767 0.000001366 0.000001161 36 1 -0.000000698 -0.000000009 -0.000000442 37 1 -0.000001755 -0.000001139 0.000001887 38 8 0.000004416 0.000001808 -0.000004751 39 1 -0.000002608 -0.000002204 0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031983 RMS 0.000006414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016433 RMS 0.000002610 Search for a local minimum. Step number 11 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.12D-08 DEPred=-1.80D-08 R=-6.20D-01 Trust test=-6.20D-01 RLast= 3.82D-03 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00379 0.00510 0.00654 0.01106 Eigenvalues --- 0.01337 0.01450 0.01500 0.01512 0.01516 Eigenvalues --- 0.01604 0.02097 0.02103 0.02135 0.02140 Eigenvalues --- 0.02144 0.02153 0.02306 0.02309 0.02404 Eigenvalues --- 0.03037 0.03142 0.03828 0.04358 0.04602 Eigenvalues --- 0.04830 0.04892 0.05242 0.05295 0.05712 Eigenvalues --- 0.06165 0.06365 0.06617 0.06931 0.07028 Eigenvalues --- 0.07096 0.07265 0.08542 0.09129 0.09870 Eigenvalues --- 0.10004 0.10119 0.10267 0.11288 0.11561 Eigenvalues --- 0.11878 0.12739 0.14245 0.14985 0.15389 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16060 Eigenvalues --- 0.16095 0.16490 0.16969 0.17398 0.17786 Eigenvalues --- 0.18692 0.19306 0.19796 0.20892 0.21923 Eigenvalues --- 0.22336 0.23281 0.23996 0.25389 0.25921 Eigenvalues --- 0.27673 0.28286 0.28457 0.28999 0.29911 Eigenvalues --- 0.31543 0.32530 0.33007 0.33354 0.33362 Eigenvalues --- 0.33723 0.34125 0.34140 0.34326 0.34528 Eigenvalues --- 0.34589 0.34821 0.34852 0.35095 0.35152 Eigenvalues --- 0.35308 0.35516 0.37114 0.38182 0.38789 Eigenvalues --- 0.39405 0.40929 0.41827 0.42073 0.42287 Eigenvalues --- 0.42454 0.42808 0.43430 0.43528 0.43910 Eigenvalues --- 0.45829 0.47027 0.48858 0.52796 0.52907 Eigenvalues --- 0.53352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.52843777D-09. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.27007 -0.27007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027977 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91360 0.00000 0.00000 0.00000 0.00001 2.91361 R2 2.89907 -0.00000 -0.00000 -0.00001 -0.00001 2.89906 R3 2.07123 -0.00000 0.00000 -0.00000 0.00000 2.07123 R4 2.67074 -0.00000 -0.00000 -0.00000 -0.00001 2.67074 R5 2.90432 0.00000 -0.00000 0.00000 0.00000 2.90432 R6 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R7 2.67192 -0.00000 -0.00000 -0.00000 -0.00000 2.67191 R8 2.66179 0.00000 0.00000 0.00001 0.00001 2.66180 R9 2.68773 -0.00001 -0.00000 -0.00002 -0.00002 2.68771 R10 2.07101 -0.00000 0.00000 -0.00000 -0.00000 2.07101 R11 2.70397 -0.00000 0.00000 -0.00000 -0.00000 2.70396 R12 2.89796 0.00000 -0.00000 0.00000 -0.00000 2.89796 R13 2.88501 -0.00000 -0.00000 -0.00000 -0.00000 2.88500 R14 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 R15 2.08448 -0.00000 -0.00000 -0.00000 -0.00000 2.08448 R16 2.70810 0.00000 0.00001 0.00001 0.00002 2.70811 R17 2.69353 -0.00001 -0.00002 -0.00003 -0.00005 2.69348 R18 2.66644 0.00001 0.00001 0.00001 0.00002 2.66646 R19 2.83873 0.00000 0.00000 0.00001 0.00001 2.83875 R20 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 R21 2.68762 0.00000 0.00000 0.00001 0.00001 2.68763 R22 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 R23 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R24 2.63080 0.00001 0.00001 0.00003 0.00003 2.63083 R25 2.65242 -0.00001 -0.00001 -0.00003 -0.00004 2.65238 R26 2.64258 -0.00001 -0.00001 -0.00003 -0.00004 2.64254 R27 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R28 2.64342 0.00002 0.00001 0.00004 0.00005 2.64347 R29 2.04809 0.00000 0.00000 0.00000 0.00001 2.04809 R30 2.65561 -0.00001 -0.00000 -0.00003 -0.00003 2.65558 R31 2.57769 -0.00000 -0.00000 -0.00001 -0.00001 2.57767 R32 2.61914 0.00000 0.00000 0.00002 0.00002 2.61916 R33 2.05132 0.00000 0.00000 0.00001 0.00001 2.05133 R34 2.05095 -0.00000 0.00000 0.00000 0.00000 2.05095 R35 2.68096 -0.00001 -0.00000 -0.00002 -0.00002 2.68094 R36 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 R37 2.07510 0.00000 -0.00000 0.00000 0.00000 2.07511 R38 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 R39 1.83327 -0.00000 -0.00000 -0.00000 -0.00000 1.83326 R40 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R41 1.83862 -0.00000 -0.00000 -0.00000 -0.00000 1.83862 A1 1.91819 0.00000 0.00000 -0.00001 -0.00000 1.91818 A2 1.89455 -0.00000 -0.00000 -0.00001 -0.00001 1.89454 A3 1.96951 0.00000 -0.00000 0.00002 0.00002 1.96953 A4 1.89433 0.00000 -0.00000 0.00001 0.00000 1.89434 A5 1.92920 -0.00000 0.00000 0.00001 0.00001 1.92920 A6 1.85539 -0.00000 -0.00000 -0.00001 -0.00001 1.85537 A7 1.92557 -0.00000 0.00000 -0.00001 -0.00001 1.92555 A8 1.89458 0.00000 0.00000 0.00001 0.00001 1.89459 A9 1.97500 -0.00000 -0.00000 0.00000 -0.00000 1.97500 A10 1.88234 -0.00000 -0.00000 -0.00000 -0.00001 1.88234 A11 1.92308 0.00000 0.00000 0.00001 0.00001 1.92309 A12 1.85968 -0.00000 0.00000 -0.00000 -0.00000 1.85968 A13 1.97460 -0.00000 -0.00000 -0.00002 -0.00002 1.97458 A14 1.84883 0.00000 0.00000 0.00001 0.00001 1.84883 A15 1.92333 0.00000 0.00000 0.00000 0.00000 1.92334 A16 1.95899 0.00000 0.00000 0.00000 0.00001 1.95900 A17 1.83059 -0.00000 -0.00000 -0.00001 -0.00001 1.83059 A18 1.92908 0.00000 -0.00000 0.00001 0.00001 1.92909 A19 2.00514 -0.00000 -0.00000 -0.00000 -0.00000 2.00513 A20 1.95311 0.00000 -0.00001 -0.00001 -0.00001 1.95310 A21 1.87030 -0.00000 0.00000 -0.00000 0.00000 1.87030 A22 1.91816 -0.00000 0.00000 -0.00000 -0.00000 1.91816 A23 1.90356 0.00000 0.00000 0.00000 0.00001 1.90357 A24 1.90580 -0.00000 0.00000 0.00000 0.00000 1.90580 A25 1.91237 0.00000 0.00000 -0.00000 0.00000 1.91237 A26 1.97627 0.00000 0.00000 -0.00000 -0.00000 1.97626 A27 1.90852 -0.00000 0.00000 -0.00000 -0.00000 1.90852 A28 1.84929 0.00000 0.00000 0.00000 0.00000 1.84929 A29 1.90263 0.00000 0.00001 0.00001 0.00002 1.90265 A30 1.92186 -0.00000 -0.00000 -0.00001 -0.00001 1.92185 A31 1.90381 -0.00000 -0.00001 -0.00000 -0.00001 1.90380 A32 1.96930 0.00000 0.00000 0.00000 0.00001 1.96930 A33 1.93226 0.00000 0.00000 0.00001 0.00001 1.93227 A34 1.89372 0.00000 0.00001 0.00001 0.00002 1.89374 A35 1.88507 0.00000 0.00001 0.00001 0.00002 1.88509 A36 1.90436 -0.00000 -0.00001 -0.00000 -0.00002 1.90434 A37 1.90670 -0.00000 0.00000 -0.00001 -0.00001 1.90669 A38 1.94190 -0.00000 -0.00001 -0.00002 -0.00002 1.94187 A39 1.96304 -0.00000 -0.00000 0.00000 0.00000 1.96304 A40 1.95206 -0.00000 -0.00000 -0.00000 -0.00000 1.95206 A41 1.90064 -0.00000 0.00000 0.00000 0.00000 1.90064 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 1.92491 0.00000 0.00000 -0.00000 -0.00000 1.92491 A44 1.85750 0.00000 -0.00000 0.00000 -0.00000 1.85750 A45 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A46 2.11261 -0.00000 -0.00000 -0.00002 -0.00002 2.11258 A47 2.09477 0.00001 0.00000 0.00003 0.00004 2.09481 A48 2.07562 -0.00000 -0.00000 -0.00001 -0.00001 2.07561 A49 2.11591 -0.00000 -0.00000 -0.00000 -0.00000 2.11590 A50 2.09053 -0.00000 -0.00001 -0.00002 -0.00002 2.09051 A51 2.07675 0.00000 0.00001 0.00002 0.00003 2.07677 A52 2.08302 0.00000 0.00001 0.00002 0.00002 2.08305 A53 2.08551 0.00000 0.00000 0.00001 0.00001 2.08552 A54 2.11465 -0.00000 -0.00001 -0.00003 -0.00004 2.11462 A55 2.09021 -0.00001 -0.00001 -0.00002 -0.00004 2.09017 A56 2.17617 -0.00000 -0.00001 -0.00001 -0.00002 2.17615 A57 2.01681 0.00001 0.00002 0.00003 0.00006 2.01687 A58 2.09742 0.00000 0.00001 0.00001 0.00001 2.09744 A59 2.06679 -0.00000 0.00000 0.00001 0.00001 2.06680 A60 2.11897 -0.00000 -0.00001 -0.00002 -0.00003 2.11895 A61 2.10419 0.00000 0.00000 0.00001 0.00001 2.10420 A62 2.07995 0.00000 0.00002 0.00003 0.00005 2.08000 A63 2.09902 -0.00001 -0.00002 -0.00004 -0.00006 2.09895 A64 2.06468 0.00001 0.00000 0.00002 0.00002 2.06470 A65 1.84848 -0.00000 0.00000 -0.00000 0.00000 1.84849 A66 1.94739 0.00000 0.00000 0.00001 0.00001 1.94740 A67 1.94731 0.00000 0.00000 0.00001 0.00001 1.94733 A68 1.90716 -0.00000 -0.00000 -0.00001 -0.00001 1.90716 A69 1.90724 -0.00000 -0.00000 -0.00001 -0.00001 1.90723 A70 1.90502 -0.00000 -0.00000 -0.00001 -0.00001 1.90501 A71 1.88377 0.00000 0.00000 0.00001 0.00002 1.88379 A72 1.85063 0.00000 -0.00000 0.00000 0.00000 1.85063 A73 1.84697 0.00000 0.00000 0.00001 0.00001 1.84698 D1 -0.87587 -0.00000 0.00001 -0.00004 -0.00003 -0.87589 D2 1.18322 -0.00000 0.00001 -0.00004 -0.00003 1.18319 D3 -3.03943 -0.00000 0.00001 -0.00004 -0.00003 -3.03946 D4 1.19347 0.00000 0.00001 -0.00004 -0.00003 1.19344 D5 -3.03062 0.00000 0.00001 -0.00004 -0.00004 -3.03066 D6 -0.97010 0.00000 0.00001 -0.00004 -0.00003 -0.97013 D7 -3.03786 -0.00000 0.00001 -0.00005 -0.00004 -3.03790 D8 -0.97876 -0.00000 0.00001 -0.00006 -0.00005 -0.97882 D9 1.08176 -0.00000 0.00001 -0.00005 -0.00005 1.08172 D10 0.86031 -0.00000 -0.00001 0.00002 0.00001 0.86032 D11 2.98558 0.00000 0.00000 0.00004 0.00004 2.98561 D12 -1.24796 -0.00000 -0.00001 0.00003 0.00003 -1.24794 D13 -1.20916 -0.00000 -0.00000 0.00003 0.00003 -1.20913 D14 0.91611 0.00000 0.00000 0.00005 0.00005 0.91615 D15 2.96575 -0.00000 -0.00000 0.00004 0.00004 2.96579 D16 3.04560 0.00000 -0.00000 0.00004 0.00004 3.04563 D17 -1.11232 0.00000 0.00000 0.00006 0.00006 -1.11226 D18 0.93732 0.00000 -0.00000 0.00005 0.00005 0.93737 D19 1.30696 -0.00000 0.00000 -0.00023 -0.00023 1.30673 D20 -0.84895 -0.00000 -0.00000 -0.00024 -0.00024 -0.84919 D21 -2.90146 -0.00000 -0.00000 -0.00024 -0.00024 -2.90170 D22 0.95201 0.00000 -0.00000 0.00004 0.00003 0.95204 D23 -1.20117 0.00000 -0.00001 0.00004 0.00003 -1.20114 D24 2.99502 -0.00000 -0.00001 0.00002 0.00001 2.99503 D25 -1.11459 0.00000 -0.00000 0.00004 0.00003 -1.11455 D26 3.01542 -0.00000 -0.00001 0.00004 0.00003 3.01545 D27 0.92842 -0.00000 -0.00001 0.00002 0.00001 0.92843 D28 -3.13793 0.00000 -0.00001 0.00004 0.00003 -3.13790 D29 0.99208 0.00000 -0.00001 0.00004 0.00003 0.99211 D30 -1.09492 -0.00000 -0.00001 0.00002 0.00001 -1.09491 D31 1.26291 -0.00000 0.00002 -0.00006 -0.00004 1.26287 D32 -0.90202 -0.00000 0.00002 -0.00005 -0.00003 -0.90205 D33 -2.93953 -0.00000 0.00002 -0.00005 -0.00003 -2.93956 D34 -0.99460 -0.00000 -0.00001 -0.00003 -0.00004 -0.99464 D35 1.09656 -0.00000 -0.00001 -0.00003 -0.00004 1.09652 D36 -3.09141 -0.00000 -0.00001 -0.00002 -0.00003 -3.09144 D37 -2.95994 0.00000 0.00001 0.00013 0.00015 -2.95979 D38 1.16026 0.00000 0.00002 0.00015 0.00016 1.16043 D39 -0.87672 0.00000 0.00002 0.00015 0.00016 -0.87656 D40 0.93811 0.00000 0.00002 0.00001 0.00003 0.93813 D41 3.02403 0.00000 0.00002 0.00001 0.00003 3.02406 D42 -1.18240 0.00000 0.00002 0.00001 0.00003 -1.18238 D43 -0.87442 0.00000 -0.00000 -0.00000 -0.00001 -0.87443 D44 -3.00299 0.00000 -0.00001 -0.00001 -0.00002 -3.00301 D45 1.19225 0.00000 -0.00000 -0.00001 -0.00001 1.19223 D46 -2.94068 0.00000 -0.00000 -0.00000 -0.00001 -2.94068 D47 1.21394 0.00000 -0.00001 -0.00001 -0.00002 1.21393 D48 -0.87401 0.00000 -0.00000 -0.00001 -0.00001 -0.87402 D49 1.25320 0.00000 -0.00001 -0.00001 -0.00001 1.25318 D50 -0.87537 0.00000 -0.00001 -0.00002 -0.00003 -0.87539 D51 -2.96332 0.00000 -0.00001 -0.00001 -0.00002 -2.96334 D52 -1.24129 0.00000 0.00001 0.00000 0.00001 -1.24127 D53 2.91001 0.00000 0.00001 0.00001 0.00001 2.91002 D54 0.82449 0.00000 0.00000 0.00001 0.00001 0.82450 D55 0.87617 0.00000 0.00000 -0.00000 0.00000 0.87618 D56 -1.25572 0.00000 0.00000 0.00000 0.00000 -1.25571 D57 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 D58 2.96141 0.00000 0.00000 0.00001 0.00001 2.96142 D59 0.82952 0.00000 0.00000 0.00001 0.00001 0.82953 D60 -1.25600 0.00000 0.00000 0.00001 0.00001 -1.25599 D61 3.12828 0.00000 0.00000 0.00000 0.00001 3.12828 D62 0.98512 0.00000 0.00000 0.00001 0.00001 0.98513 D63 -1.10211 0.00000 0.00000 -0.00000 0.00000 -1.10211 D64 -1.05894 0.00000 -0.00000 0.00000 0.00000 -1.05894 D65 3.13489 0.00000 0.00001 -0.00001 0.00000 3.13489 D66 1.02789 0.00000 0.00001 -0.00000 0.00001 1.02790 D67 1.04013 -0.00000 -0.00000 -0.00002 -0.00002 1.04011 D68 3.12308 0.00000 -0.00000 0.00000 0.00000 3.12309 D69 -1.03366 -0.00000 -0.00002 -0.00003 -0.00004 -1.03370 D70 -1.91599 -0.00000 -0.00045 0.00001 -0.00045 -1.91644 D71 1.20483 -0.00000 -0.00039 0.00001 -0.00038 1.20445 D72 2.26048 -0.00000 -0.00045 -0.00002 -0.00047 2.26002 D73 -0.90188 -0.00000 -0.00039 -0.00001 -0.00040 -0.90228 D74 0.15547 0.00000 -0.00044 0.00001 -0.00042 0.15504 D75 -3.00690 0.00000 -0.00037 0.00002 -0.00036 -3.00726 D76 -0.97244 0.00000 0.00000 0.00003 0.00003 -0.97241 D77 1.14549 0.00000 0.00000 0.00002 0.00003 1.14552 D78 -3.07993 0.00000 0.00001 0.00003 0.00003 -3.07990 D79 3.12090 0.00000 0.00006 0.00001 0.00007 3.12097 D80 -0.02080 0.00000 0.00006 0.00001 0.00007 -0.02073 D81 -0.00014 0.00000 -0.00001 0.00000 -0.00000 -0.00014 D82 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D83 -3.12199 -0.00000 -0.00005 -0.00001 -0.00006 -3.12205 D84 0.02784 -0.00000 -0.00006 -0.00001 -0.00007 0.02777 D85 -0.00073 -0.00000 0.00001 -0.00000 0.00001 -0.00073 D86 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D87 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00008 D88 3.13991 0.00000 0.00001 -0.00000 0.00001 3.13991 D89 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D90 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00158 D91 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D92 3.14071 0.00000 0.00001 0.00000 0.00001 3.14071 D93 -3.13896 -0.00000 -0.00001 -0.00000 -0.00001 -3.13897 D94 0.00092 0.00000 -0.00000 -0.00000 -0.00000 0.00092 D95 -0.00170 0.00000 0.00000 0.00000 0.00001 -0.00170 D96 3.13921 0.00000 0.00000 -0.00000 0.00000 3.13922 D97 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D98 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D99 0.00392 -0.00000 0.00000 0.00001 0.00001 0.00393 D100 -3.13933 0.00000 0.00001 0.00001 0.00002 -3.13931 D101 0.00166 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D102 3.13492 0.00000 -0.00000 -0.00000 -0.00000 3.13492 D103 -3.13924 0.00000 -0.00001 0.00000 -0.00000 -3.13924 D104 -0.00598 0.00000 0.00000 0.00000 0.00001 -0.00597 D105 3.13896 -0.00000 -0.00001 -0.00001 -0.00002 3.13893 D106 -1.07072 -0.00000 -0.00001 -0.00001 -0.00002 -1.07075 D107 1.06539 0.00000 -0.00001 -0.00001 -0.00002 1.06538 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-5.590602D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,37) 1.096 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4133 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,35) 1.4139 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R9 R(3,31) 1.4223 -DE/DX = 0.0 ! ! R10 R(3,33) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4309 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5335 -DE/DX = 0.0 ! ! R13 R(5,11) 1.5267 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0997 -DE/DX = 0.0 ! ! R15 R(6,7) 1.1031 -DE/DX = 0.0 ! ! R16 R(6,8) 1.4331 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4254 -DE/DX = 0.0 ! ! R18 R(9,10) 1.411 -DE/DX = 0.0 ! ! R19 R(9,14) 1.5022 -DE/DX = 0.0 ! ! R20 R(9,29) 1.1064 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4222 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1031 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0926 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3922 -DE/DX = 0.0 ! ! R25 R(14,19) 1.4036 -DE/DX = 0.0 ! ! R26 R(15,16) 1.3984 -DE/DX = 0.0 ! ! R27 R(15,28) 1.0877 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3988 -DE/DX = 0.0 ! ! R29 R(16,27) 1.0838 -DE/DX = 0.0 ! ! R30 R(17,18) 1.4053 -DE/DX = 0.0 ! ! R31 R(17,22) 1.3641 -DE/DX = 0.0 ! ! R32 R(18,19) 1.386 -DE/DX = 0.0 ! ! R33 R(18,21) 1.0855 -DE/DX = 0.0 ! ! R34 R(19,20) 1.0853 -DE/DX = 0.0 ! ! R35 R(22,23) 1.4187 -DE/DX = 0.0 ! ! R36 R(23,24) 1.0915 -DE/DX = 0.0 ! ! R37 R(23,25) 1.0981 -DE/DX = 0.0 ! ! R38 R(23,26) 1.0981 -DE/DX = 0.0 ! ! R39 R(31,32) 0.9701 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9723 -DE/DX = 0.0 ! ! R41 R(38,39) 0.973 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.904 -DE/DX = 0.0 ! ! A2 A(2,1,37) 108.5496 -DE/DX = 0.0 ! ! A3 A(2,1,38) 112.8447 -DE/DX = 0.0 ! ! A4 A(6,1,37) 108.5373 -DE/DX = 0.0 ! ! A5 A(6,1,38) 110.5349 -DE/DX = 0.0 ! ! A6 A(37,1,38) 106.3059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3268 -DE/DX = 0.0 ! ! A8 A(1,2,34) 108.5513 -DE/DX = 0.0 ! ! A9 A(1,2,35) 113.1592 -DE/DX = 0.0 ! ! A10 A(3,2,34) 107.8503 -DE/DX = 0.0 ! ! A11 A(3,2,35) 110.1841 -DE/DX = 0.0 ! ! A12 A(34,2,35) 106.5519 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1361 -DE/DX = 0.0 ! ! A14 A(2,3,31) 105.93 -DE/DX = 0.0 ! ! A15 A(2,3,33) 110.1989 -DE/DX = 0.0 ! ! A16 A(4,3,31) 112.2417 -DE/DX = 0.0 ! ! A17 A(4,3,33) 104.8853 -DE/DX = 0.0 ! ! A18 A(31,3,33) 110.5284 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.8859 -DE/DX = 0.0 ! ! A20 A(4,5,6) 111.9052 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.1603 -DE/DX = 0.0 ! ! A22 A(4,5,30) 109.9026 -DE/DX = 0.0 ! ! A23 A(6,5,11) 109.066 -DE/DX = 0.0 ! ! A24 A(6,5,30) 109.1942 -DE/DX = 0.0 ! ! A25 A(11,5,30) 109.5706 -DE/DX = 0.0 ! ! A26 A(1,6,5) 113.2316 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.3503 -DE/DX = 0.0 ! ! A28 A(1,6,8) 105.9563 -DE/DX = 0.0 ! ! A29 A(5,6,7) 109.0125 -DE/DX = 0.0 ! ! A30 A(5,6,8) 110.1144 -DE/DX = 0.0 ! ! A31 A(7,6,8) 109.0805 -DE/DX = 0.0 ! ! A32 A(6,8,9) 112.8324 -DE/DX = 0.0 ! ! A33 A(8,9,10) 110.7103 -DE/DX = 0.0 ! ! A34 A(8,9,14) 108.5021 -DE/DX = 0.0 ! ! A35 A(8,9,29) 108.0067 -DE/DX = 0.0 ! ! A36 A(10,9,14) 109.1119 -DE/DX = 0.0 ! ! A37 A(10,9,29) 109.2458 -DE/DX = 0.0 ! ! A38 A(14,9,29) 111.2625 -DE/DX = 0.0 ! ! A39 A(9,10,11) 112.474 -DE/DX = 0.0 ! ! A40 A(5,11,10) 111.8448 -DE/DX = 0.0 ! ! A41 A(5,11,12) 108.8987 -DE/DX = 0.0 ! ! A42 A(5,11,13) 110.4866 -DE/DX = 0.0 ! ! A43 A(10,11,12) 110.2893 -DE/DX = 0.0 ! ! A44 A(10,11,13) 106.4267 -DE/DX = 0.0 ! ! A45 A(12,11,13) 108.8407 -DE/DX = 0.0 ! ! A46 A(9,14,15) 121.0436 -DE/DX = 0.0 ! ! A47 A(9,14,19) 120.0216 -DE/DX = 0.0 ! ! A48 A(15,14,19) 118.9243 -DE/DX = 0.0 ! ! A49 A(14,15,16) 121.2325 -DE/DX = 0.0 ! ! A50 A(14,15,28) 119.7786 -DE/DX = 0.0 ! ! A51 A(16,15,28) 118.9889 -DE/DX = 0.0 ! ! A52 A(15,16,17) 119.3485 -DE/DX = 0.0 ! ! A53 A(15,16,27) 119.4907 -DE/DX = 0.0 ! ! A54 A(17,16,27) 121.1607 -DE/DX = 0.0 ! ! A55 A(16,17,18) 119.7599 -DE/DX = 0.0 ! ! A56 A(16,17,22) 124.6851 -DE/DX = 0.0 ! ! A57 A(18,17,22) 115.5549 -DE/DX = 0.0 ! ! A58 A(17,18,19) 120.1734 -DE/DX = 0.0 ! ! A59 A(17,18,21) 118.4184 -DE/DX = 0.0 ! ! A60 A(19,18,21) 121.4083 -DE/DX = 0.0 ! ! A61 A(14,19,18) 120.5612 -DE/DX = 0.0 ! ! A62 A(14,19,20) 119.1723 -DE/DX = 0.0 ! ! A63 A(18,19,20) 120.2648 -DE/DX = 0.0 ! ! A64 A(17,22,23) 118.2974 -DE/DX = 0.0 ! ! A65 A(22,23,24) 105.9103 -DE/DX = 0.0 ! ! A66 A(22,23,25) 111.5773 -DE/DX = 0.0 ! ! A67 A(22,23,26) 111.5728 -DE/DX = 0.0 ! ! A68 A(24,23,25) 109.2725 -DE/DX = 0.0 ! ! A69 A(24,23,26) 109.2771 -DE/DX = 0.0 ! ! A70 A(25,23,26) 109.1496 -DE/DX = 0.0 ! ! A71 A(3,31,32) 107.9323 -DE/DX = 0.0 ! ! A72 A(2,35,36) 106.0334 -DE/DX = 0.0 ! ! A73 A(1,38,39) 105.8234 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.1835 -DE/DX = 0.0 ! ! D2 D(6,1,2,34) 67.7937 -DE/DX = 0.0 ! ! D3 D(6,1,2,35) -174.1468 -DE/DX = 0.0 ! ! D4 D(37,1,2,3) 68.3808 -DE/DX = 0.0 ! ! D5 D(37,1,2,34) -173.6419 -DE/DX = 0.0 ! ! D6 D(37,1,2,35) -55.5824 -DE/DX = 0.0 ! ! D7 D(38,1,2,3) -174.0564 -DE/DX = 0.0 ! ! D8 D(38,1,2,34) -56.0791 -DE/DX = 0.0 ! ! D9 D(38,1,2,35) 61.9804 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.2921 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 171.0608 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -71.503 -DE/DX = 0.0 ! ! D13 D(37,1,6,5) -69.2797 -DE/DX = 0.0 ! ! D14 D(37,1,6,7) 52.489 -DE/DX = 0.0 ! ! D15 D(37,1,6,8) 169.9252 -DE/DX = 0.0 ! ! D16 D(38,1,6,5) 174.4998 -DE/DX = 0.0 ! ! D17 D(38,1,6,7) -63.7315 -DE/DX = 0.0 ! ! D18 D(38,1,6,8) 53.7047 -DE/DX = 0.0 ! ! D19 D(2,1,38,39) 74.8831 -DE/DX = 0.0 ! ! D20 D(6,1,38,39) -48.6412 -DE/DX = 0.0 ! ! D21 D(37,1,38,39) -166.2414 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 54.5462 -DE/DX = 0.0 ! ! D23 D(1,2,3,31) -68.8218 -DE/DX = 0.0 ! ! D24 D(1,2,3,33) 171.602 -DE/DX = 0.0 ! ! D25 D(34,2,3,4) -63.8611 -DE/DX = 0.0 ! ! D26 D(34,2,3,31) 172.771 -DE/DX = 0.0 ! ! D27 D(34,2,3,33) 53.1947 -DE/DX = 0.0 ! ! D28 D(35,2,3,4) -179.7902 -DE/DX = 0.0 ! ! D29 D(35,2,3,31) 56.8419 -DE/DX = 0.0 ! ! D30 D(35,2,3,33) -62.7344 -DE/DX = 0.0 ! ! D31 D(1,2,35,36) 72.3595 -DE/DX = 0.0 ! ! D32 D(3,2,35,36) -51.6818 -DE/DX = 0.0 ! ! D33 D(34,2,35,36) -168.4229 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -56.9864 -DE/DX = 0.0 ! ! D35 D(31,3,4,5) 62.828 -DE/DX = 0.0 ! ! D36 D(33,3,4,5) -177.1247 -DE/DX = 0.0 ! ! D37 D(2,3,31,32) -169.5921 -DE/DX = 0.0 ! ! D38 D(4,3,31,32) 66.4782 -DE/DX = 0.0 ! ! D39 D(33,3,31,32) -50.2323 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 53.7496 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 173.2643 -DE/DX = 0.0 ! ! D42 D(3,4,5,30) -67.7467 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -50.1007 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -172.0584 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 68.3108 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) -168.4884 -DE/DX = 0.0 ! ! D47 D(11,5,6,7) 69.5538 -DE/DX = 0.0 ! ! D48 D(11,5,6,8) -50.077 -DE/DX = 0.0 ! ! D49 D(30,5,6,1) 71.803 -DE/DX = 0.0 ! ! D50 D(30,5,6,7) -50.1548 -DE/DX = 0.0 ! ! D51 D(30,5,6,8) -169.7856 -DE/DX = 0.0 ! ! D52 D(4,5,11,10) -71.1204 -DE/DX = 0.0 ! ! D53 D(4,5,11,12) 166.7311 -DE/DX = 0.0 ! ! D54 D(4,5,11,13) 47.2396 -DE/DX = 0.0 ! ! D55 D(6,5,11,10) 50.2011 -DE/DX = 0.0 ! ! D56 D(6,5,11,12) -71.9474 -DE/DX = 0.0 ! ! D57 D(6,5,11,13) 168.5612 -DE/DX = 0.0 ! ! D58 D(30,5,11,10) 169.6765 -DE/DX = 0.0 ! ! D59 D(30,5,11,12) 47.5281 -DE/DX = 0.0 ! ! D60 D(30,5,11,13) -71.9634 -DE/DX = 0.0 ! ! D61 D(1,6,8,9) 179.2372 -DE/DX = 0.0 ! ! D62 D(5,6,8,9) 56.4434 -DE/DX = 0.0 ! ! D63 D(7,6,8,9) -63.1462 -DE/DX = 0.0 ! ! D64 D(6,8,9,10) -60.6728 -DE/DX = 0.0 ! ! D65 D(6,8,9,14) 179.616 -DE/DX = 0.0 ! ! D66 D(6,8,9,29) 58.8938 -DE/DX = 0.0 ! ! D67 D(8,9,10,11) 59.5949 -DE/DX = 0.0 ! ! D68 D(14,9,10,11) 178.9396 -DE/DX = 0.0 ! ! D69 D(29,9,10,11) -59.2242 -DE/DX = 0.0 ! ! D70 D(8,9,14,15) -109.7781 -DE/DX = 0.0 ! ! D71 D(8,9,14,19) 69.0316 -DE/DX = 0.0 ! ! D72 D(10,9,14,15) 129.5162 -DE/DX = 0.0 ! ! D73 D(10,9,14,19) -51.6741 -DE/DX = 0.0 ! ! D74 D(29,9,14,15) 8.9077 -DE/DX = 0.0 ! ! D75 D(29,9,14,19) -172.2827 -DE/DX = 0.0 ! ! D76 D(9,10,11,5) -55.7167 -DE/DX = 0.0 ! ! D77 D(9,10,11,12) 65.6318 -DE/DX = 0.0 ! ! D78 D(9,10,11,13) -176.4669 -DE/DX = 0.0 ! ! D79 D(9,14,15,16) 178.8143 -DE/DX = 0.0 ! ! D80 D(9,14,15,28) -1.1915 -DE/DX = 0.0 ! ! D81 D(19,14,15,16) -0.0081 -DE/DX = 0.0 ! ! D82 D(19,14,15,28) 179.9861 -DE/DX = 0.0 ! ! D83 D(9,14,19,18) -178.8769 -DE/DX = 0.0 ! ! D84 D(9,14,19,20) 1.5953 -DE/DX = 0.0 ! ! D85 D(15,14,19,18) -0.0421 -DE/DX = 0.0 ! ! D86 D(15,14,19,20) -179.5699 -DE/DX = 0.0 ! ! D87 D(14,15,16,17) 0.0049 -DE/DX = 0.0 ! ! D88 D(14,15,16,27) 179.9034 -DE/DX = 0.0 ! ! D89 D(28,15,16,17) -179.9894 -DE/DX = 0.0 ! ! D90 D(28,15,16,27) -0.0909 -DE/DX = 0.0 ! ! D91 D(15,16,17,18) 0.0476 -DE/DX = 0.0 ! ! D92 D(15,16,17,22) 179.9494 -DE/DX = 0.0 ! ! D93 D(27,16,17,18) -179.8491 -DE/DX = 0.0 ! ! D94 D(27,16,17,22) 0.0526 -DE/DX = 0.0 ! ! D95 D(16,17,18,19) -0.0976 -DE/DX = 0.0 ! ! D96 D(16,17,18,21) 179.8637 -DE/DX = 0.0 ! ! D97 D(22,17,18,19) 179.9919 -DE/DX = 0.0 ! ! D98 D(22,17,18,21) -0.0467 -DE/DX = 0.0 ! ! D99 D(16,17,22,23) 0.2244 -DE/DX = 0.0 ! ! D100 D(18,17,22,23) -179.8702 -DE/DX = 0.0 ! ! D101 D(17,18,19,14) 0.0951 -DE/DX = 0.0 ! ! D102 D(17,18,19,20) 179.6178 -DE/DX = 0.0 ! ! D103 D(21,18,19,14) -179.8651 -DE/DX = 0.0 ! ! D104 D(21,18,19,20) -0.3424 -DE/DX = 0.0 ! ! D105 D(17,22,23,24) 179.8489 -DE/DX = 0.0 ! ! D106 D(17,22,23,25) -61.348 -DE/DX = 0.0 ! ! D107 D(17,22,23,26) 61.0426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000665 0.006205 0.004338 2 6 0 -0.008090 0.019324 1.546075 3 6 0 1.430501 0.030134 2.086815 4 8 0 2.208376 1.084228 1.569287 5 6 0 2.302618 1.118504 0.141928 6 6 0 0.920722 1.113696 -0.522959 7 1 0 1.046586 0.996504 -1.612530 8 8 0 0.242914 2.348606 -0.259819 9 6 0 0.987279 3.488789 -0.681174 10 8 0 2.223192 3.556087 -0.003705 11 6 0 3.030790 2.407592 -0.230588 12 1 0 3.331315 2.354646 -1.290642 13 1 0 3.925435 2.532681 0.383955 14 6 0 0.187809 4.721808 -0.369572 15 6 0 -0.383709 5.482687 -1.385711 16 6 0 -1.149144 6.617325 -1.098990 17 6 0 -1.343651 6.994239 0.233996 18 6 0 -0.769107 6.231995 1.265361 19 6 0 -0.013956 5.109474 0.964259 20 1 0 0.435599 4.523249 1.759340 21 1 0 -0.932124 6.545484 2.291757 22 8 0 -2.067427 8.078113 0.636494 23 6 0 -2.675779 8.887335 -0.357382 24 1 0 -3.196589 9.681363 0.180797 25 1 0 -1.929106 9.333259 -1.027794 26 1 0 -3.400767 8.317693 -0.953741 27 1 0 -1.579669 7.189956 -1.912236 28 1 0 -0.236074 5.195031 -2.424261 29 1 0 1.171789 3.394266 -1.767935 30 1 0 2.879082 0.253183 -0.216061 31 8 0 1.975252 -1.245553 1.772552 32 1 0 2.819636 -1.333647 2.242010 33 1 0 1.426010 0.189587 3.171074 34 1 0 -0.500346 0.936249 1.884045 35 8 0 -0.732355 -1.057249 2.107850 36 1 0 -0.189743 -1.850860 1.962456 37 1 0 0.388012 -0.961064 -0.334257 38 8 0 -1.294013 0.130764 -0.551667 39 1 0 -1.542483 1.064669 -0.438830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541811 0.000000 3 C 2.526959 1.536899 0.000000 4 O 2.913943 2.459121 1.408559 0.000000 5 C 2.561495 2.918767 2.393266 1.430877 0.000000 6 C 1.534123 2.518182 2.871393 2.456911 1.533537 7 H 2.166031 3.470448 3.842710 3.388423 2.161163 8 O 2.369800 2.958008 3.506047 2.967713 2.432475 9 C 3.684339 4.241295 4.452022 3.512487 2.832996 10 O 4.188946 4.459723 4.175043 2.929951 2.443221 11 C 3.874477 4.253839 3.685592 2.380590 1.526679 12 H 4.277177 4.965110 4.519255 3.324778 2.153723 13 H 4.684171 4.810416 3.922649 2.539945 2.166104 14 C 4.734157 5.081480 5.439662 4.590627 4.209258 15 C 5.663110 6.211666 6.714174 5.898929 5.347535 16 C 6.800239 7.199444 7.758544 7.000558 6.609960 17 C 7.119619 7.221822 7.721891 7.023398 6.915780 18 C 6.398527 6.265399 6.631451 5.954602 6.070040 19 C 5.192782 5.123297 5.398730 4.637610 4.687279 20 H 4.865598 4.530748 4.613583 3.873722 4.206431 21 H 6.990141 6.633298 6.933525 6.341137 6.673637 22 O 8.356244 8.367334 8.894318 8.250274 8.232742 23 C 9.282324 9.454170 10.064077 9.405079 9.240589 24 H 10.190866 10.265744 10.871480 10.249502 10.176706 25 H 9.580089 9.852131 10.369950 9.586975 9.314394 26 H 9.031026 9.307108 10.063287 9.494797 9.249725 27 H 7.600842 8.114662 8.735937 7.984373 7.493616 28 H 5.733884 6.527135 7.057155 6.230768 5.445031 29 H 3.999319 4.874937 5.122832 4.189014 3.178906 30 H 2.898709 3.390512 2.729721 2.080373 1.099658 31 O 2.932188 2.363229 1.422284 2.350221 2.890479 32 H 3.841417 3.211058 1.952865 2.583083 3.269663 33 H 3.478110 2.173995 1.095930 1.994542 3.287408 34 H 2.155913 1.094208 2.142505 2.730960 3.305268 35 O 2.468008 1.413917 2.420907 3.677481 4.220167 36 H 2.705303 1.924567 2.485718 3.810550 4.282909 37 H 1.096050 2.157245 2.816176 3.334730 2.866544 38 O 1.413295 2.463034 3.794033 4.204077 3.793740 39 H 1.921964 2.717896 4.035812 4.254628 3.889085 6 7 8 9 10 6 C 0.000000 7 H 1.103060 0.000000 8 O 1.433063 2.074583 0.000000 9 C 2.381287 2.661282 1.425355 0.000000 10 O 2.816261 3.244100 2.333476 1.411019 0.000000 11 C 2.492395 2.799643 2.788653 2.355409 1.422228 12 H 2.817845 2.677339 3.255895 2.674367 2.080290 13 H 3.444461 3.825384 3.742899 3.268242 2.023678 14 C 3.684992 4.019992 2.376378 1.502193 2.373931 15 C 4.640471 4.714131 3.388622 2.520241 3.523871 16 C 5.908138 6.056285 4.567713 3.811380 4.684387 17 C 6.346743 6.715334 4.933857 4.308010 4.959814 18 C 5.678961 6.244147 4.293143 3.794611 4.210091 19 C 4.364824 4.968009 3.030965 2.517249 2.890467 20 H 4.131499 4.917392 2.973752 2.707502 2.690580 21 H 6.392182 7.067526 5.050252 4.676089 4.915451 22 O 7.666582 8.056325 6.242460 5.668278 6.266417 23 C 8.566896 8.814568 7.161234 6.532009 7.248946 24 H 9.531655 9.830938 8.111329 7.523013 8.180897 25 H 8.714218 8.871197 7.354783 6.540893 7.187910 26 H 8.411802 8.591435 7.027655 6.530509 7.429965 27 H 6.715876 6.733936 5.430559 4.669409 5.595467 28 H 4.648702 4.464499 3.607821 2.728774 3.820107 29 H 2.610364 2.406052 2.056849 1.106358 2.060132 30 H 2.160981 2.420887 3.367802 3.776823 3.374087 31 O 3.456509 4.165095 4.477667 5.423177 5.125652 32 H 4.152158 4.840537 5.143699 5.929455 5.413731 33 H 3.841246 4.865999 4.222808 5.090878 4.695535 34 H 2.800819 3.823960 2.672703 3.912651 4.224313 35 O 3.790359 4.606925 4.261086 5.603772 5.871695 36 H 4.024799 4.734609 4.770871 6.073385 6.238840 37 H 2.150353 2.428945 3.313685 4.503406 4.886902 38 O 2.423227 2.711705 2.714063 4.061698 4.940024 39 H 2.465129 2.843501 2.206396 3.512091 4.536167 11 12 13 14 15 11 C 0.000000 12 H 1.103102 0.000000 13 H 1.092566 1.785764 0.000000 14 C 3.668441 4.041468 4.396581 0.000000 15 C 4.738072 4.857478 5.513890 1.392160 0.000000 16 C 5.995651 6.187219 6.680928 2.431559 1.398393 17 C 6.355226 6.760596 6.905885 2.805994 2.414483 18 C 5.594921 6.195196 6.041566 2.422676 2.781758 19 C 4.242441 4.885131 4.742934 1.403602 2.407980 20 H 3.894976 4.731850 4.246528 2.152461 3.388677 21 H 6.260117 6.969478 6.583173 3.415071 3.867049 22 O 7.674533 8.100515 8.168843 4.166898 3.696005 23 C 8.635281 8.923687 9.192782 5.054889 4.231155 24 H 9.584218 9.922674 10.092976 6.029448 5.291041 25 H 8.555757 8.743121 9.083862 5.116646 4.164524 26 H 8.764541 8.999576 9.430219 5.113660 4.162510 27 H 6.852393 6.919854 7.567621 3.405224 2.149957 28 H 4.822284 4.698845 5.682635 2.150666 1.087716 29 H 2.606309 2.443803 3.599379 2.164718 2.631953 30 H 2.159793 2.403203 2.578951 5.218728 6.273883 31 O 4.297929 4.917671 4.472859 6.587339 7.797983 32 H 4.489454 5.132734 4.429860 7.100382 8.359677 33 H 4.366483 5.312681 4.416475 5.883056 7.215005 34 H 4.370978 5.174178 4.938259 4.459014 5.601341 35 O 5.624471 6.301126 6.128166 6.354669 7.422755 36 H 5.771974 6.377050 6.216252 6.984330 8.064041 37 H 4.282857 4.535596 5.023489 5.686507 6.574423 38 O 4.898057 5.185112 5.821274 4.827695 5.492483 39 H 4.770916 5.113075 5.721028 4.046403 4.664572 16 17 18 19 20 16 C 0.000000 17 C 1.398839 0.000000 18 C 2.425503 1.405286 0.000000 19 C 2.796295 2.419444 1.385990 0.000000 20 H 3.881574 3.405612 2.148289 1.085317 0.000000 21 H 3.398445 2.145953 1.085513 2.160418 2.498713 22 O 2.447253 1.364053 2.342917 3.624498 4.490321 23 C 2.834350 2.389165 3.649592 4.806690 5.762502 24 H 3.901053 3.264483 4.355122 5.625401 6.503132 25 H 2.826606 2.721376 4.027654 5.047418 6.041203 26 H 2.825270 2.719187 4.024945 5.043994 6.039562 27 H 1.083802 2.168023 3.416405 3.879960 4.965189 28 H 2.147780 3.395615 3.869461 3.396869 4.290099 29 H 4.027696 4.826487 4.584831 3.436978 3.776009 30 H 7.583434 7.967174 7.158917 5.774633 5.301536 31 O 8.934901 9.015344 7.981383 6.707954 5.970743 32 H 9.493759 9.524640 8.430413 7.153720 6.341911 33 H 8.135152 7.912063 6.705295 5.581114 4.664176 34 H 6.449346 6.335066 5.338533 4.300976 3.709193 35 O 8.328063 8.289238 7.337862 6.312874 5.712051 36 H 9.055554 9.085970 8.133520 7.033744 6.407930 37 H 7.770434 8.161397 7.459075 6.220865 5.870528 38 O 6.511223 6.908474 6.387655 5.359490 5.256065 39 H 5.605580 5.970932 5.495784 4.545933 4.550443 21 22 23 24 25 21 H 0.000000 22 O 2.525423 0.000000 23 C 3.942403 1.418704 0.000000 24 H 4.406551 2.013225 1.091495 0.000000 25 H 4.448043 2.089109 1.098098 1.785604 0.000000 26 H 4.446143 2.089028 1.098064 1.785626 1.789593 27 H 4.302118 2.742764 2.549533 3.633500 2.344800 28 H 4.954698 4.586309 4.884388 5.973118 4.684165 29 H 5.553173 6.181604 6.853266 7.899866 6.740549 30 H 7.772226 9.296469 10.267669 11.223273 10.306569 31 O 8.332026 10.225684 11.350952 12.193404 11.618829 32 H 8.726906 10.725778 11.892221 12.719042 12.125389 33 H 6.836039 8.992055 10.243315 10.972876 10.606321 34 H 5.640583 7.417436 8.542616 9.308480 9.001663 35 O 7.607580 9.348911 10.428280 11.184980 10.919118 36 H 8.435529 10.191583 11.263696 12.050211 11.706899 37 H 8.061449 9.416913 10.313986 11.241703 10.574645 38 O 7.025998 8.072809 8.867049 9.765768 9.236663 39 H 6.153697 7.114794 7.904752 8.795876 8.298551 26 27 28 29 30 26 H 0.000000 27 H 2.346678 0.000000 28 H 4.682811 2.459094 0.000000 29 H 6.768405 4.690268 2.378150 0.000000 30 H 10.247780 8.418806 6.245175 3.897379 0.000000 31 O 11.304420 9.867773 7.999020 5.891393 2.649094 32 H 11.918666 10.452917 8.586914 6.414688 2.926377 33 H 10.313970 9.158566 7.689263 5.893081 3.686210 34 H 8.423253 7.394968 6.063709 4.709017 4.037023 35 O 10.216814 9.213872 7.738044 6.201891 4.490019 36 H 11.055059 9.933856 8.300001 6.578824 4.311684 37 H 10.041610 8.532345 6.531088 4.651734 2.773769 38 O 8.463207 7.194786 5.502058 4.267309 4.188357 39 H 7.504979 6.300116 4.765347 3.815863 4.500930 31 32 33 34 35 31 O 0.000000 32 H 0.970122 0.000000 33 H 2.077776 2.263978 0.000000 34 H 3.301708 4.037679 2.434091 0.000000 35 O 2.734779 3.565254 2.709905 2.019393 0.000000 36 H 2.256028 3.066272 2.869640 2.805458 0.972309 37 H 2.653094 3.562130 3.832595 3.051203 2.688561 38 O 4.240794 5.183748 4.610942 2.685405 2.966456 39 H 4.754134 5.653929 4.754906 2.549174 3.412392 36 37 38 39 36 H 0.000000 37 H 2.529907 0.000000 38 O 3.386305 2.017068 0.000000 39 H 4.012030 2.800239 0.972958 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.672918 -0.959817 1.051728 2 6 0 -2.891578 -1.380904 -0.415260 3 6 0 -3.425337 -0.196695 -1.236727 4 8 0 -2.611432 0.949533 -1.148650 5 6 0 -2.393656 1.432705 0.180458 6 6 0 -1.853708 0.336108 1.106561 7 1 0 -1.838806 0.715538 2.142202 8 8 0 -0.521377 -0.023400 0.720145 9 6 0 0.369218 1.089357 0.704386 10 8 0 -0.067330 2.064877 -0.216896 11 6 0 -1.366047 2.557965 0.087947 12 1 0 -1.351648 3.108159 1.043935 13 1 0 -1.629441 3.251343 -0.714269 14 6 0 1.731522 0.603906 0.298122 15 6 0 2.780158 0.559675 1.212734 16 6 0 4.043324 0.085500 0.845211 17 6 0 4.256434 -0.352290 -0.466152 18 6 0 3.203246 -0.309765 -1.395570 19 6 0 1.956887 0.162125 -1.014943 20 1 0 1.144150 0.201414 -1.733155 21 1 0 3.393345 -0.652732 -2.407782 22 8 0 5.441243 -0.833260 -0.941056 23 6 0 6.543534 -0.904313 -0.050759 24 1 0 7.371660 -1.313913 -0.631960 25 1 0 6.822048 0.088379 0.327146 26 1 0 6.334095 -1.567492 0.798990 27 1 0 4.839990 0.064984 1.579738 28 1 0 2.620988 0.898796 2.233904 29 1 0 0.386051 1.528348 1.719783 30 1 0 -3.333574 1.825359 0.594735 31 8 0 -4.745318 0.042717 -0.764259 32 1 0 -5.169909 0.670777 -1.369570 33 1 0 -3.438910 -0.451113 -2.302631 34 1 0 -1.927435 -1.676312 -0.840056 35 8 0 -3.750413 -2.495783 -0.551667 36 1 0 -4.644591 -2.172394 -0.348568 37 1 0 -3.650764 -0.773596 1.510492 38 8 0 -2.056946 -1.968845 1.826225 39 1 0 -1.121158 -1.973591 1.559909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6769462 0.1451425 0.1371632 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17985 -19.17074 -19.16335 -19.16299 -19.15925 Alpha occ. eigenvalues -- -19.13705 -19.13542 -10.29197 -10.28880 -10.24938 Alpha occ. eigenvalues -- -10.24856 -10.24565 -10.24392 -10.24294 -10.23429 Alpha occ. eigenvalues -- -10.23012 -10.19515 -10.18925 -10.18914 -10.18850 Alpha occ. eigenvalues -- -10.18430 -1.08840 -1.07306 -1.06580 -1.02639 Alpha occ. eigenvalues -- -1.01734 -1.00792 -0.99892 -0.85500 -0.80712 Alpha occ. eigenvalues -- -0.76638 -0.76205 -0.74713 -0.71254 -0.69419 Alpha occ. eigenvalues -- -0.66453 -0.64510 -0.61944 -0.61221 -0.58759 Alpha occ. eigenvalues -- -0.57902 -0.54118 -0.53616 -0.52144 -0.51765 Alpha occ. eigenvalues -- -0.51183 -0.50696 -0.48863 -0.47262 -0.47000 Alpha occ. eigenvalues -- -0.46059 -0.45922 -0.44799 -0.44424 -0.44145 Alpha occ. eigenvalues -- -0.42951 -0.42311 -0.41411 -0.40588 -0.40327 Alpha occ. eigenvalues -- -0.39038 -0.38274 -0.37672 -0.35981 -0.35659 Alpha occ. eigenvalues -- -0.33956 -0.33831 -0.32903 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0.000086 -0.000020 31 32 33 34 35 36 1 C -0.003758 -0.000129 0.006042 -0.043673 -0.041363 -0.004084 2 C -0.055370 0.007943 -0.046203 0.370946 0.250987 -0.035011 3 C 0.196598 -0.015126 0.379209 -0.042967 -0.029916 -0.013514 4 O -0.058893 0.004039 -0.049084 0.002450 0.001451 0.000329 5 C 0.001880 -0.000352 0.007291 0.001220 0.000176 0.000090 6 C -0.004400 0.000324 -0.000973 -0.009009 0.003164 -0.000162 7 H -0.000043 -0.000005 0.000023 -0.000017 -0.000042 -0.000005 8 O 0.000015 0.000000 -0.000043 0.009241 0.000036 0.000001 9 C -0.000000 -0.000000 -0.000002 -0.000038 0.000000 0.000000 10 O -0.000001 0.000000 0.000003 0.000015 -0.000000 0.000000 11 C 0.000105 -0.000050 -0.000188 -0.000011 -0.000000 0.000000 12 H 0.000005 0.000001 0.000004 0.000001 -0.000000 -0.000000 13 H -0.000007 0.000022 -0.000017 0.000002 -0.000000 -0.000000 14 C -0.000000 -0.000000 0.000000 -0.000059 -0.000000 0.000000 15 C -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 0.000119 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000001 0.000236 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 O 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 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000027 0.000000 -0.000000 30 H 0.013416 -0.000799 0.000107 0.000118 0.000030 -0.000026 31 O 8.326631 0.229517 -0.040677 0.003386 -0.004620 0.022361 32 H 0.229517 0.377946 -0.006781 -0.000227 -0.000042 -0.000866 33 H -0.040677 -0.006781 0.609312 -0.005713 0.004053 -0.000184 34 H 0.003386 -0.000227 -0.005713 0.580811 -0.038632 0.007441 35 O -0.004620 -0.000042 0.004053 -0.038632 8.243963 0.234992 36 H 0.022361 -0.000866 -0.000184 0.007441 0.234992 0.384853 37 H 0.008382 -0.000161 -0.000076 0.005956 -0.000986 0.004606 38 O 0.000017 0.000001 -0.000053 -0.001240 0.001721 -0.000078 39 H -0.000000 0.000000 -0.000003 0.004303 -0.000076 0.000034 37 38 39 1 C 0.367245 0.272121 -0.035500 2 C -0.047539 -0.044231 -0.003910 3 C -0.008422 0.002841 -0.000193 4 O 0.000042 -0.000003 -0.000001 5 C 0.001923 0.002965 0.001003 6 C -0.042237 -0.032276 -0.017730 7 H -0.005460 0.001685 -0.000650 8 O 0.003216 -0.006962 0.025617 9 C -0.000088 0.000188 -0.000240 10 O 0.000003 -0.000003 0.000043 11 C -0.000036 -0.000054 -0.000002 12 H -0.000004 0.000000 0.000000 13 H 0.000004 0.000000 0.000001 14 C 0.000003 -0.000013 0.000102 15 C -0.000000 -0.000001 0.000017 16 C 0.000000 0.000000 -0.000001 17 C -0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 -0.000001 19 C 0.000000 0.000000 0.000031 20 H 0.000000 -0.000000 0.000001 21 H -0.000000 -0.000000 0.000000 22 O 0.000000 -0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000001 29 H 0.000011 -0.000012 0.000086 30 H 0.002426 -0.000017 -0.000020 31 O 0.008382 0.000017 -0.000000 32 H -0.000161 0.000001 0.000000 33 H -0.000076 -0.000053 -0.000003 34 H 0.005956 -0.001240 0.004303 35 O -0.000986 0.001721 -0.000076 36 H 0.004606 -0.000078 0.000034 37 H 0.601145 -0.040477 0.007581 38 O -0.040477 8.235692 0.236965 39 H 0.007581 0.236965 0.377740 Mulliken charges: 1 1 C 0.105266 2 C 0.109196 3 C 0.288689 4 O -0.485918 5 C 0.123355 6 C 0.087360 7 H 0.126724 8 O -0.519529 9 C 0.292582 10 O -0.473352 11 C -0.055883 12 H 0.126914 13 H 0.166600 14 C 0.138819 15 C -0.192998 16 C -0.199597 17 C 0.380640 18 C -0.176581 19 C -0.155966 20 H 0.153390 21 H 0.141200 22 O -0.504637 23 C -0.215823 24 H 0.171253 25 H 0.152732 26 H 0.153294 27 H 0.132267 28 H 0.129721 29 H 0.104515 30 H 0.133012 31 O -0.634546 32 H 0.404744 33 H 0.143955 34 H 0.155311 35 O -0.624898 36 H 0.399223 37 H 0.142942 38 O -0.628779 39 H 0.404803 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248208 2 C 0.264507 3 C 0.432644 4 O -0.485918 5 C 0.256367 6 C 0.214085 8 O -0.519529 9 C 0.397097 10 O -0.473352 11 C 0.237630 14 C 0.138819 15 C -0.063276 16 C -0.067330 17 C 0.380640 18 C -0.035381 19 C -0.002576 22 O -0.504637 23 C 0.261456 31 O -0.229802 35 O -0.225675 38 O -0.223976 Electronic spatial extent (au): = 7967.0451 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5601 Y= 3.2948 Z= 0.7101 Tot= 3.4167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.6237 YY= -129.1648 ZZ= -118.8607 XY= -16.4764 XZ= 12.2704 YZ= 5.0310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9261 YY= -15.6151 ZZ= -5.3110 XY= -16.4764 XZ= 12.2704 YZ= 5.0310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.8193 YYY= 25.4865 ZZZ= -18.0996 XYY= -1.4670 XXY= 16.3316 XXZ= 1.2035 XZZ= -15.6602 YZZ= 9.1459 YYZ= 0.4457 XYZ= -2.5127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6398.0988 YYYY= -1314.5942 ZZZZ= -796.5871 XXXY= -244.6612 XXXZ= 344.5970 YYYX= -120.7806 YYYZ= -12.3879 ZZZX= 59.2994 ZZZY= 18.4089 XXYY= -1583.0428 XXZZ= -1421.5242 YYZZ= -365.1993 XXYZ= -40.0811 YYXZ= 15.7542 ZZXY= -26.5542 N-N= 1.800179217814D+03 E-N=-6.103337583927D+03 KE= 1.061441928533D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C14H18O7\ZDANOVSKAIA\12-Jan- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Galacto-Eq C14H1 8O7\\0,1\C,-0.0006653222,0.006205055,0.0043378594\C,-0.0080899445,0.01 93241908,1.5460750206\C,1.4305005686,0.0301342192,2.0868150388\O,2.208 3756051,1.0842278957,1.5692872281\C,2.3026184397,1.1185043628,0.141928 4451\C,0.9207224938,1.1136957828,-0.5229585294\H,1.0465862975,0.996504 2153,-1.6125303594\O,0.2429141366,2.3486057018,-0.2598193389\C,0.98727 89632,3.4887889361,-0.681174346\O,2.2231924337,3.5560873381,-0.0037052 72\C,3.0307904144,2.4075920765,-0.2305880807\H,3.3313149425,2.35464565 86,-1.290642354\H,3.9254351052,2.5326812159,0.383955037\C,0.1878090385 ,4.7218083095,-0.3695716872\C,-0.3837091581,5.4826874998,-1.385711467\ C,-1.1491444866,6.6173252775,-1.0989900951\C,-1.3436508931,6.994238742 5,0.2339962791\C,-0.7691067455,6.2319953404,1.2653610297\C,-0.01395604 86,5.1094744301,0.964259134\H,0.435598588,4.5232486831,1.7593396273\H, -0.9321238091,6.5454837756,2.2917571998\O,-2.0674274286,8.0781127891,0 .6364935314\C,-2.6757790319,8.8873351132,-0.3573824919\H,-3.1965894098 ,9.6813628428,0.1807969873\H,-1.9291061741,9.3332587875,-1.0277939036\ H,-3.4007670717,8.3176926826,-0.9537411649\H,-1.579669452,7.1899564488 ,-1.9122360557\H,-0.236074431,5.1950313141,-2.4242605763\H,1.171788636 9,3.3942656543,-1.7679352617\H,2.8790815702,0.2531828759,-0.2160612311 \O,1.9752518155,-1.2455525099,1.7725517295\H,2.8196363491,-1.333647224 ,2.2420104003\H,1.4260101011,0.1895865692,3.1710738359\H,-0.5003462252 ,0.9362486081,1.8840447926\O,-0.7323549336,-1.0572491533,2.1078495018\ H,-0.1897428691,-1.8508596577,1.9624560938\H,0.3880119082,-0.961063789 ,-0.3342570824\O,-1.2940129119,0.1307644122,-0.5516666803\H,-1.5424829 854,1.0646685263,-0.4388303509\\Version=ES64L-G16RevC.01\State=1-A\HF= -1070.834007\RMSD=3.384e-09\RMSF=6.414e-06\Dipole=1.06644,0.4968331,-0 .6502346\Quadrupole=-1.4216372,1.9390049,-0.5173677,-19.4267531,3.5200 201,-7.1182333\PG=C01 [X(C14H18O7)]\\@ The archive entry for this job was punched. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 2 hours 20 minutes 47.7 seconds. Elapsed time: 0 days 0 hours 11 minutes 47.5 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 12 22:40:13 2021. 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-13362/556754/Gau-30672.chk" ------------------- Galacto-Eq C14H18O7 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0006653222,0.006205055,0.0043378594 C,0,-0.0080899445,0.0193241908,1.5460750206 C,0,1.4305005686,0.0301342192,2.0868150388 O,0,2.2083756051,1.0842278957,1.5692872281 C,0,2.3026184397,1.1185043628,0.1419284451 C,0,0.9207224938,1.1136957828,-0.5229585294 H,0,1.0465862975,0.9965042153,-1.6125303594 O,0,0.2429141366,2.3486057018,-0.2598193389 C,0,0.9872789632,3.4887889361,-0.681174346 O,0,2.2231924337,3.5560873381,-0.003705272 C,0,3.0307904144,2.4075920765,-0.2305880807 H,0,3.3313149425,2.3546456586,-1.290642354 H,0,3.9254351052,2.5326812159,0.383955037 C,0,0.1878090385,4.7218083095,-0.3695716872 C,0,-0.3837091581,5.4826874998,-1.385711467 C,0,-1.1491444866,6.6173252775,-1.0989900951 C,0,-1.3436508931,6.9942387425,0.2339962791 C,0,-0.7691067455,6.2319953404,1.2653610297 C,0,-0.0139560486,5.1094744301,0.964259134 H,0,0.435598588,4.5232486831,1.7593396273 H,0,-0.9321238091,6.5454837756,2.2917571998 O,0,-2.0674274286,8.0781127891,0.6364935314 C,0,-2.6757790319,8.8873351132,-0.3573824919 H,0,-3.1965894098,9.6813628428,0.1807969873 H,0,-1.9291061741,9.3332587875,-1.0277939036 H,0,-3.4007670717,8.3176926826,-0.9537411649 H,0,-1.579669452,7.1899564488,-1.9122360557 H,0,-0.236074431,5.1950313141,-2.4242605763 H,0,1.1717886369,3.3942656543,-1.7679352617 H,0,2.8790815702,0.2531828759,-0.2160612311 O,0,1.9752518155,-1.2455525099,1.7725517295 H,0,2.8196363491,-1.333647224,2.2420104003 H,0,1.4260101011,0.1895865692,3.1710738359 H,0,-0.5003462252,0.9362486081,1.8840447926 O,0,-0.7323549336,-1.0572491533,2.1078495018 H,0,-0.1897428691,-1.8508596577,1.9624560938 H,0,0.3880119082,-0.961063789,-0.3342570824 O,0,-1.2940129119,0.1307644122,-0.5516666803 H,0,-1.5424829854,1.0646685263,-0.4388303509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5341 calculate D2E/DX2 analytically ! ! R3 R(1,37) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,38) 1.4133 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5369 calculate D2E/DX2 analytically ! ! R6 R(2,34) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(2,35) 1.4139 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R9 R(3,31) 1.4223 calculate D2E/DX2 analytically ! ! R10 R(3,33) 1.0959 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4309 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5335 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.5267 calculate D2E/DX2 analytically ! ! R14 R(5,30) 1.0997 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.1031 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.4331 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4254 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.411 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.5022 calculate D2E/DX2 analytically ! ! R20 R(9,29) 1.1064 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.4222 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1031 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3922 calculate D2E/DX2 analytically ! ! R25 R(14,19) 1.4036 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.3984 calculate D2E/DX2 analytically ! ! R27 R(15,28) 1.0877 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.3988 calculate D2E/DX2 analytically ! ! R29 R(16,27) 1.0838 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.4053 calculate D2E/DX2 analytically ! ! R31 R(17,22) 1.3641 calculate D2E/DX2 analytically ! ! R32 R(18,19) 1.386 calculate D2E/DX2 analytically ! ! R33 R(18,21) 1.0855 calculate D2E/DX2 analytically ! ! R34 R(19,20) 1.0853 calculate D2E/DX2 analytically ! ! R35 R(22,23) 1.4187 calculate D2E/DX2 analytically ! ! R36 R(23,24) 1.0915 calculate D2E/DX2 analytically ! ! R37 R(23,25) 1.0981 calculate D2E/DX2 analytically ! ! R38 R(23,26) 1.0981 calculate D2E/DX2 analytically ! ! R39 R(31,32) 0.9701 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9723 calculate D2E/DX2 analytically ! ! R41 R(38,39) 0.973 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.904 calculate D2E/DX2 analytically ! ! A2 A(2,1,37) 108.5496 calculate D2E/DX2 analytically ! ! A3 A(2,1,38) 112.8447 calculate D2E/DX2 analytically ! ! A4 A(6,1,37) 108.5373 calculate D2E/DX2 analytically ! ! A5 A(6,1,38) 110.5349 calculate D2E/DX2 analytically ! ! A6 A(37,1,38) 106.3059 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.3268 calculate D2E/DX2 analytically ! ! A8 A(1,2,34) 108.5513 calculate D2E/DX2 analytically ! ! A9 A(1,2,35) 113.1592 calculate D2E/DX2 analytically ! ! A10 A(3,2,34) 107.8503 calculate D2E/DX2 analytically ! ! A11 A(3,2,35) 110.1841 calculate D2E/DX2 analytically ! ! A12 A(34,2,35) 106.5519 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.1361 calculate D2E/DX2 analytically ! ! A14 A(2,3,31) 105.93 calculate D2E/DX2 analytically ! ! A15 A(2,3,33) 110.1989 calculate D2E/DX2 analytically ! ! A16 A(4,3,31) 112.2417 calculate D2E/DX2 analytically ! ! A17 A(4,3,33) 104.8853 calculate D2E/DX2 analytically ! ! A18 A(31,3,33) 110.5284 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.8859 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 111.9052 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 107.1603 calculate D2E/DX2 analytically ! ! A22 A(4,5,30) 109.9026 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 109.066 calculate D2E/DX2 analytically ! ! A24 A(6,5,30) 109.1942 calculate D2E/DX2 analytically ! ! A25 A(11,5,30) 109.5706 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 113.2316 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 109.3503 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 105.9563 calculate D2E/DX2 analytically ! ! A29 A(5,6,7) 109.0125 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 110.1144 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 109.0805 calculate D2E/DX2 analytically ! ! A32 A(6,8,9) 112.8324 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 110.7103 calculate D2E/DX2 analytically ! ! A34 A(8,9,14) 108.5021 calculate D2E/DX2 analytically ! ! A35 A(8,9,29) 108.0067 calculate D2E/DX2 analytically ! ! A36 A(10,9,14) 109.1119 calculate D2E/DX2 analytically ! ! A37 A(10,9,29) 109.2458 calculate D2E/DX2 analytically ! ! A38 A(14,9,29) 111.2625 calculate D2E/DX2 analytically ! ! A39 A(9,10,11) 112.474 calculate D2E/DX2 analytically ! ! A40 A(5,11,10) 111.8448 calculate D2E/DX2 analytically ! ! A41 A(5,11,12) 108.8987 calculate D2E/DX2 analytically ! ! A42 A(5,11,13) 110.4866 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 110.2893 calculate D2E/DX2 analytically ! ! A44 A(10,11,13) 106.4267 calculate D2E/DX2 analytically ! ! A45 A(12,11,13) 108.8407 calculate D2E/DX2 analytically ! ! A46 A(9,14,15) 121.0436 calculate D2E/DX2 analytically ! ! A47 A(9,14,19) 120.0216 calculate D2E/DX2 analytically ! ! A48 A(15,14,19) 118.9243 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 121.2325 calculate D2E/DX2 analytically ! ! A50 A(14,15,28) 119.7786 calculate D2E/DX2 analytically ! ! A51 A(16,15,28) 118.9889 calculate D2E/DX2 analytically ! ! A52 A(15,16,17) 119.3485 calculate D2E/DX2 analytically ! ! A53 A(15,16,27) 119.4907 calculate D2E/DX2 analytically ! ! A54 A(17,16,27) 121.1607 calculate D2E/DX2 analytically ! ! A55 A(16,17,18) 119.7599 calculate D2E/DX2 analytically ! ! A56 A(16,17,22) 124.6851 calculate D2E/DX2 analytically ! ! A57 A(18,17,22) 115.5549 calculate D2E/DX2 analytically ! ! A58 A(17,18,19) 120.1734 calculate D2E/DX2 analytically ! ! A59 A(17,18,21) 118.4184 calculate D2E/DX2 analytically ! ! A60 A(19,18,21) 121.4083 calculate D2E/DX2 analytically ! ! A61 A(14,19,18) 120.5612 calculate D2E/DX2 analytically ! ! A62 A(14,19,20) 119.1723 calculate D2E/DX2 analytically ! ! A63 A(18,19,20) 120.2648 calculate D2E/DX2 analytically ! ! A64 A(17,22,23) 118.2974 calculate D2E/DX2 analytically ! ! A65 A(22,23,24) 105.9103 calculate D2E/DX2 analytically ! ! A66 A(22,23,25) 111.5773 calculate D2E/DX2 analytically ! ! A67 A(22,23,26) 111.5728 calculate D2E/DX2 analytically ! ! A68 A(24,23,25) 109.2725 calculate D2E/DX2 analytically ! ! A69 A(24,23,26) 109.2771 calculate D2E/DX2 analytically ! ! A70 A(25,23,26) 109.1496 calculate D2E/DX2 analytically ! ! A71 A(3,31,32) 107.9323 calculate D2E/DX2 analytically ! ! A72 A(2,35,36) 106.0334 calculate D2E/DX2 analytically ! ! A73 A(1,38,39) 105.8234 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.1835 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,34) 67.7937 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,35) -174.1468 calculate D2E/DX2 analytically ! ! D4 D(37,1,2,3) 68.3808 calculate D2E/DX2 analytically ! ! D5 D(37,1,2,34) -173.6419 calculate D2E/DX2 analytically ! ! D6 D(37,1,2,35) -55.5824 calculate D2E/DX2 analytically ! ! D7 D(38,1,2,3) -174.0564 calculate D2E/DX2 analytically ! ! D8 D(38,1,2,34) -56.0791 calculate D2E/DX2 analytically ! ! D9 D(38,1,2,35) 61.9804 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 49.2921 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 171.0608 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -71.503 calculate D2E/DX2 analytically ! ! D13 D(37,1,6,5) -69.2797 calculate D2E/DX2 analytically ! ! D14 D(37,1,6,7) 52.489 calculate D2E/DX2 analytically ! ! D15 D(37,1,6,8) 169.9252 calculate D2E/DX2 analytically ! ! D16 D(38,1,6,5) 174.4998 calculate D2E/DX2 analytically ! ! D17 D(38,1,6,7) -63.7315 calculate D2E/DX2 analytically ! ! D18 D(38,1,6,8) 53.7047 calculate D2E/DX2 analytically ! ! D19 D(2,1,38,39) 74.8831 calculate D2E/DX2 analytically ! ! D20 D(6,1,38,39) -48.6412 calculate D2E/DX2 analytically ! ! D21 D(37,1,38,39) -166.2414 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 54.5462 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,31) -68.8218 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,33) 171.602 calculate D2E/DX2 analytically ! ! D25 D(34,2,3,4) -63.8611 calculate D2E/DX2 analytically ! ! D26 D(34,2,3,31) 172.771 calculate D2E/DX2 analytically ! ! D27 D(34,2,3,33) 53.1947 calculate D2E/DX2 analytically ! ! D28 D(35,2,3,4) -179.7902 calculate D2E/DX2 analytically ! ! D29 D(35,2,3,31) 56.8419 calculate D2E/DX2 analytically ! ! D30 D(35,2,3,33) -62.7344 calculate D2E/DX2 analytically ! ! D31 D(1,2,35,36) 72.3595 calculate D2E/DX2 analytically ! ! D32 D(3,2,35,36) -51.6818 calculate D2E/DX2 analytically ! ! D33 D(34,2,35,36) -168.4229 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -56.9864 calculate D2E/DX2 analytically ! ! D35 D(31,3,4,5) 62.828 calculate D2E/DX2 analytically ! ! D36 D(33,3,4,5) -177.1247 calculate D2E/DX2 analytically ! ! D37 D(2,3,31,32) -169.5921 calculate D2E/DX2 analytically ! ! D38 D(4,3,31,32) 66.4782 calculate D2E/DX2 analytically ! ! D39 D(33,3,31,32) -50.2323 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 53.7496 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) 173.2643 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,30) -67.7467 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -50.1007 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) -172.0584 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,8) 68.3108 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,1) -168.4884 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,7) 69.5538 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,8) -50.077 calculate D2E/DX2 analytically ! ! D49 D(30,5,6,1) 71.803 calculate D2E/DX2 analytically ! ! D50 D(30,5,6,7) -50.1548 calculate D2E/DX2 analytically ! ! D51 D(30,5,6,8) -169.7856 calculate D2E/DX2 analytically ! ! D52 D(4,5,11,10) -71.1204 calculate D2E/DX2 analytically ! ! D53 D(4,5,11,12) 166.7311 calculate D2E/DX2 analytically ! ! D54 D(4,5,11,13) 47.2396 calculate D2E/DX2 analytically ! ! D55 D(6,5,11,10) 50.2011 calculate D2E/DX2 analytically ! ! D56 D(6,5,11,12) -71.9474 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,13) 168.5612 calculate D2E/DX2 analytically ! ! D58 D(30,5,11,10) 169.6765 calculate D2E/DX2 analytically ! ! D59 D(30,5,11,12) 47.5281 calculate D2E/DX2 analytically ! ! D60 D(30,5,11,13) -71.9634 calculate D2E/DX2 analytically ! ! D61 D(1,6,8,9) 179.2372 calculate D2E/DX2 analytically ! ! D62 D(5,6,8,9) 56.4434 calculate D2E/DX2 analytically ! ! D63 D(7,6,8,9) -63.1462 calculate D2E/DX2 analytically ! ! D64 D(6,8,9,10) -60.6728 calculate D2E/DX2 analytically ! ! D65 D(6,8,9,14) 179.616 calculate D2E/DX2 analytically ! ! D66 D(6,8,9,29) 58.8938 calculate D2E/DX2 analytically ! ! D67 D(8,9,10,11) 59.5949 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,11) 178.9396 calculate D2E/DX2 analytically ! ! D69 D(29,9,10,11) -59.2242 calculate D2E/DX2 analytically ! ! D70 D(8,9,14,15) -109.7781 calculate D2E/DX2 analytically ! ! D71 D(8,9,14,19) 69.0316 calculate D2E/DX2 analytically ! ! D72 D(10,9,14,15) 129.5162 calculate D2E/DX2 analytically ! ! D73 D(10,9,14,19) -51.6741 calculate D2E/DX2 analytically ! ! D74 D(29,9,14,15) 8.9077 calculate D2E/DX2 analytically ! ! D75 D(29,9,14,19) -172.2827 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,5) -55.7167 calculate D2E/DX2 analytically ! ! D77 D(9,10,11,12) 65.6318 calculate D2E/DX2 analytically ! ! D78 D(9,10,11,13) -176.4669 calculate D2E/DX2 analytically ! ! D79 D(9,14,15,16) 178.8143 calculate D2E/DX2 analytically ! ! D80 D(9,14,15,28) -1.1915 calculate D2E/DX2 analytically ! ! D81 D(19,14,15,16) -0.0081 calculate D2E/DX2 analytically ! ! D82 D(19,14,15,28) 179.9861 calculate D2E/DX2 analytically ! ! D83 D(9,14,19,18) -178.8769 calculate D2E/DX2 analytically ! ! D84 D(9,14,19,20) 1.5953 calculate D2E/DX2 analytically ! ! D85 D(15,14,19,18) -0.0421 calculate D2E/DX2 analytically ! ! D86 D(15,14,19,20) -179.5699 calculate D2E/DX2 analytically ! ! D87 D(14,15,16,17) 0.0049 calculate D2E/DX2 analytically ! ! D88 D(14,15,16,27) 179.9034 calculate D2E/DX2 analytically ! ! D89 D(28,15,16,17) -179.9894 calculate D2E/DX2 analytically ! ! D90 D(28,15,16,27) -0.0909 calculate D2E/DX2 analytically ! ! D91 D(15,16,17,18) 0.0476 calculate D2E/DX2 analytically ! ! D92 D(15,16,17,22) 179.9494 calculate D2E/DX2 analytically ! ! D93 D(27,16,17,18) -179.8491 calculate D2E/DX2 analytically ! ! D94 D(27,16,17,22) 0.0526 calculate D2E/DX2 analytically ! ! D95 D(16,17,18,19) -0.0976 calculate D2E/DX2 analytically ! ! D96 D(16,17,18,21) 179.8637 calculate D2E/DX2 analytically ! ! D97 D(22,17,18,19) 179.9919 calculate D2E/DX2 analytically ! ! D98 D(22,17,18,21) -0.0467 calculate D2E/DX2 analytically ! ! D99 D(16,17,22,23) 0.2244 calculate D2E/DX2 analytically ! ! D100 D(18,17,22,23) -179.8702 calculate D2E/DX2 analytically ! ! D101 D(17,18,19,14) 0.0951 calculate D2E/DX2 analytically ! ! D102 D(17,18,19,20) 179.6178 calculate D2E/DX2 analytically ! ! D103 D(21,18,19,14) -179.8651 calculate D2E/DX2 analytically ! ! D104 D(21,18,19,20) -0.3424 calculate D2E/DX2 analytically ! ! D105 D(17,22,23,24) 179.8489 calculate D2E/DX2 analytically ! ! D106 D(17,22,23,25) -61.348 calculate D2E/DX2 analytically ! ! D107 D(17,22,23,26) 61.0426 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 -0.000665 0.006205 0.004338 2 6 0 -0.008090 0.019324 1.546075 3 6 0 1.430501 0.030134 2.086815 4 8 0 2.208376 1.084228 1.569287 5 6 0 2.302618 1.118504 0.141928 6 6 0 0.920722 1.113696 -0.522959 7 1 0 1.046586 0.996504 -1.612530 8 8 0 0.242914 2.348606 -0.259819 9 6 0 0.987279 3.488789 -0.681174 10 8 0 2.223192 3.556087 -0.003705 11 6 0 3.030790 2.407592 -0.230588 12 1 0 3.331315 2.354646 -1.290642 13 1 0 3.925435 2.532681 0.383955 14 6 0 0.187809 4.721808 -0.369572 15 6 0 -0.383709 5.482687 -1.385711 16 6 0 -1.149144 6.617325 -1.098990 17 6 0 -1.343651 6.994239 0.233996 18 6 0 -0.769107 6.231995 1.265361 19 6 0 -0.013956 5.109474 0.964259 20 1 0 0.435599 4.523249 1.759340 21 1 0 -0.932124 6.545484 2.291757 22 8 0 -2.067427 8.078113 0.636494 23 6 0 -2.675779 8.887335 -0.357382 24 1 0 -3.196589 9.681363 0.180797 25 1 0 -1.929106 9.333259 -1.027794 26 1 0 -3.400767 8.317693 -0.953741 27 1 0 -1.579669 7.189956 -1.912236 28 1 0 -0.236074 5.195031 -2.424261 29 1 0 1.171789 3.394266 -1.767935 30 1 0 2.879082 0.253183 -0.216061 31 8 0 1.975252 -1.245553 1.772552 32 1 0 2.819636 -1.333647 2.242010 33 1 0 1.426010 0.189587 3.171074 34 1 0 -0.500346 0.936249 1.884045 35 8 0 -0.732355 -1.057249 2.107850 36 1 0 -0.189743 -1.850860 1.962456 37 1 0 0.388012 -0.961064 -0.334257 38 8 0 -1.294013 0.130764 -0.551667 39 1 0 -1.542483 1.064669 -0.438830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541811 0.000000 3 C 2.526959 1.536899 0.000000 4 O 2.913943 2.459121 1.408559 0.000000 5 C 2.561495 2.918767 2.393266 1.430877 0.000000 6 C 1.534123 2.518182 2.871393 2.456911 1.533537 7 H 2.166031 3.470448 3.842710 3.388423 2.161163 8 O 2.369800 2.958008 3.506047 2.967713 2.432475 9 C 3.684339 4.241295 4.452022 3.512487 2.832996 10 O 4.188946 4.459723 4.175043 2.929951 2.443221 11 C 3.874477 4.253839 3.685592 2.380590 1.526679 12 H 4.277177 4.965110 4.519255 3.324778 2.153723 13 H 4.684171 4.810416 3.922649 2.539945 2.166104 14 C 4.734157 5.081480 5.439662 4.590627 4.209258 15 C 5.663110 6.211666 6.714174 5.898929 5.347535 16 C 6.800239 7.199444 7.758544 7.000558 6.609960 17 C 7.119619 7.221822 7.721891 7.023398 6.915780 18 C 6.398527 6.265399 6.631451 5.954602 6.070040 19 C 5.192782 5.123297 5.398730 4.637610 4.687279 20 H 4.865598 4.530748 4.613583 3.873722 4.206431 21 H 6.990141 6.633298 6.933525 6.341137 6.673637 22 O 8.356244 8.367334 8.894318 8.250274 8.232742 23 C 9.282324 9.454170 10.064077 9.405079 9.240589 24 H 10.190866 10.265744 10.871480 10.249502 10.176706 25 H 9.580089 9.852131 10.369950 9.586975 9.314394 26 H 9.031026 9.307108 10.063287 9.494797 9.249725 27 H 7.600842 8.114662 8.735937 7.984373 7.493616 28 H 5.733884 6.527135 7.057155 6.230768 5.445031 29 H 3.999319 4.874937 5.122832 4.189014 3.178906 30 H 2.898709 3.390512 2.729721 2.080373 1.099658 31 O 2.932188 2.363229 1.422284 2.350221 2.890479 32 H 3.841417 3.211058 1.952865 2.583083 3.269663 33 H 3.478110 2.173995 1.095930 1.994542 3.287408 34 H 2.155913 1.094208 2.142505 2.730960 3.305268 35 O 2.468008 1.413917 2.420907 3.677481 4.220167 36 H 2.705303 1.924567 2.485718 3.810550 4.282909 37 H 1.096050 2.157245 2.816176 3.334730 2.866544 38 O 1.413295 2.463034 3.794033 4.204077 3.793740 39 H 1.921964 2.717896 4.035812 4.254628 3.889085 6 7 8 9 10 6 C 0.000000 7 H 1.103060 0.000000 8 O 1.433063 2.074583 0.000000 9 C 2.381287 2.661282 1.425355 0.000000 10 O 2.816261 3.244100 2.333476 1.411019 0.000000 11 C 2.492395 2.799643 2.788653 2.355409 1.422228 12 H 2.817845 2.677339 3.255895 2.674367 2.080290 13 H 3.444461 3.825384 3.742899 3.268242 2.023678 14 C 3.684992 4.019992 2.376378 1.502193 2.373931 15 C 4.640471 4.714131 3.388622 2.520241 3.523871 16 C 5.908138 6.056285 4.567713 3.811380 4.684387 17 C 6.346743 6.715334 4.933857 4.308010 4.959814 18 C 5.678961 6.244147 4.293143 3.794611 4.210091 19 C 4.364824 4.968009 3.030965 2.517249 2.890467 20 H 4.131499 4.917392 2.973752 2.707502 2.690580 21 H 6.392182 7.067526 5.050252 4.676089 4.915451 22 O 7.666582 8.056325 6.242460 5.668278 6.266417 23 C 8.566896 8.814568 7.161234 6.532009 7.248946 24 H 9.531655 9.830938 8.111329 7.523013 8.180897 25 H 8.714218 8.871197 7.354783 6.540893 7.187910 26 H 8.411802 8.591435 7.027655 6.530509 7.429965 27 H 6.715876 6.733936 5.430559 4.669409 5.595467 28 H 4.648702 4.464499 3.607821 2.728774 3.820107 29 H 2.610364 2.406052 2.056849 1.106358 2.060132 30 H 2.160981 2.420887 3.367802 3.776823 3.374087 31 O 3.456509 4.165095 4.477667 5.423177 5.125652 32 H 4.152158 4.840537 5.143699 5.929455 5.413731 33 H 3.841246 4.865999 4.222808 5.090878 4.695535 34 H 2.800819 3.823960 2.672703 3.912651 4.224313 35 O 3.790359 4.606925 4.261086 5.603772 5.871695 36 H 4.024799 4.734609 4.770871 6.073385 6.238840 37 H 2.150353 2.428945 3.313685 4.503406 4.886902 38 O 2.423227 2.711705 2.714063 4.061698 4.940024 39 H 2.465129 2.843501 2.206396 3.512091 4.536167 11 12 13 14 15 11 C 0.000000 12 H 1.103102 0.000000 13 H 1.092566 1.785764 0.000000 14 C 3.668441 4.041468 4.396581 0.000000 15 C 4.738072 4.857478 5.513890 1.392160 0.000000 16 C 5.995651 6.187219 6.680928 2.431559 1.398393 17 C 6.355226 6.760596 6.905885 2.805994 2.414483 18 C 5.594921 6.195196 6.041566 2.422676 2.781758 19 C 4.242441 4.885131 4.742934 1.403602 2.407980 20 H 3.894976 4.731850 4.246528 2.152461 3.388677 21 H 6.260117 6.969478 6.583173 3.415071 3.867049 22 O 7.674533 8.100515 8.168843 4.166898 3.696005 23 C 8.635281 8.923687 9.192782 5.054889 4.231155 24 H 9.584218 9.922674 10.092976 6.029448 5.291041 25 H 8.555757 8.743121 9.083862 5.116646 4.164524 26 H 8.764541 8.999576 9.430219 5.113660 4.162510 27 H 6.852393 6.919854 7.567621 3.405224 2.149957 28 H 4.822284 4.698845 5.682635 2.150666 1.087716 29 H 2.606309 2.443803 3.599379 2.164718 2.631953 30 H 2.159793 2.403203 2.578951 5.218728 6.273883 31 O 4.297929 4.917671 4.472859 6.587339 7.797983 32 H 4.489454 5.132734 4.429860 7.100382 8.359677 33 H 4.366483 5.312681 4.416475 5.883056 7.215005 34 H 4.370978 5.174178 4.938259 4.459014 5.601341 35 O 5.624471 6.301126 6.128166 6.354669 7.422755 36 H 5.771974 6.377050 6.216252 6.984330 8.064041 37 H 4.282857 4.535596 5.023489 5.686507 6.574423 38 O 4.898057 5.185112 5.821274 4.827695 5.492483 39 H 4.770916 5.113075 5.721028 4.046403 4.664572 16 17 18 19 20 16 C 0.000000 17 C 1.398839 0.000000 18 C 2.425503 1.405286 0.000000 19 C 2.796295 2.419444 1.385990 0.000000 20 H 3.881574 3.405612 2.148289 1.085317 0.000000 21 H 3.398445 2.145953 1.085513 2.160418 2.498713 22 O 2.447253 1.364053 2.342917 3.624498 4.490321 23 C 2.834350 2.389165 3.649592 4.806690 5.762502 24 H 3.901053 3.264483 4.355122 5.625401 6.503132 25 H 2.826606 2.721376 4.027654 5.047418 6.041203 26 H 2.825270 2.719187 4.024945 5.043994 6.039562 27 H 1.083802 2.168023 3.416405 3.879960 4.965189 28 H 2.147780 3.395615 3.869461 3.396869 4.290099 29 H 4.027696 4.826487 4.584831 3.436978 3.776009 30 H 7.583434 7.967174 7.158917 5.774633 5.301536 31 O 8.934901 9.015344 7.981383 6.707954 5.970743 32 H 9.493759 9.524640 8.430413 7.153720 6.341911 33 H 8.135152 7.912063 6.705295 5.581114 4.664176 34 H 6.449346 6.335066 5.338533 4.300976 3.709193 35 O 8.328063 8.289238 7.337862 6.312874 5.712051 36 H 9.055554 9.085970 8.133520 7.033744 6.407930 37 H 7.770434 8.161397 7.459075 6.220865 5.870528 38 O 6.511223 6.908474 6.387655 5.359490 5.256065 39 H 5.605580 5.970932 5.495784 4.545933 4.550443 21 22 23 24 25 21 H 0.000000 22 O 2.525423 0.000000 23 C 3.942403 1.418704 0.000000 24 H 4.406551 2.013225 1.091495 0.000000 25 H 4.448043 2.089109 1.098098 1.785604 0.000000 26 H 4.446143 2.089028 1.098064 1.785626 1.789593 27 H 4.302118 2.742764 2.549533 3.633500 2.344800 28 H 4.954698 4.586309 4.884388 5.973118 4.684165 29 H 5.553173 6.181604 6.853266 7.899866 6.740549 30 H 7.772226 9.296469 10.267669 11.223273 10.306569 31 O 8.332026 10.225684 11.350952 12.193404 11.618829 32 H 8.726906 10.725778 11.892221 12.719042 12.125389 33 H 6.836039 8.992055 10.243315 10.972876 10.606321 34 H 5.640583 7.417436 8.542616 9.308480 9.001663 35 O 7.607580 9.348911 10.428280 11.184980 10.919118 36 H 8.435529 10.191583 11.263696 12.050211 11.706899 37 H 8.061449 9.416913 10.313986 11.241703 10.574645 38 O 7.025998 8.072809 8.867049 9.765768 9.236663 39 H 6.153697 7.114794 7.904752 8.795876 8.298551 26 27 28 29 30 26 H 0.000000 27 H 2.346678 0.000000 28 H 4.682811 2.459094 0.000000 29 H 6.768405 4.690268 2.378150 0.000000 30 H 10.247780 8.418806 6.245175 3.897379 0.000000 31 O 11.304420 9.867773 7.999020 5.891393 2.649094 32 H 11.918666 10.452917 8.586914 6.414688 2.926377 33 H 10.313970 9.158566 7.689263 5.893081 3.686210 34 H 8.423253 7.394968 6.063709 4.709017 4.037023 35 O 10.216814 9.213872 7.738044 6.201891 4.490019 36 H 11.055059 9.933856 8.300001 6.578824 4.311684 37 H 10.041610 8.532345 6.531088 4.651734 2.773769 38 O 8.463207 7.194786 5.502058 4.267309 4.188357 39 H 7.504979 6.300116 4.765347 3.815863 4.500930 31 32 33 34 35 31 O 0.000000 32 H 0.970122 0.000000 33 H 2.077776 2.263978 0.000000 34 H 3.301708 4.037679 2.434091 0.000000 35 O 2.734779 3.565254 2.709905 2.019393 0.000000 36 H 2.256028 3.066272 2.869640 2.805458 0.972309 37 H 2.653094 3.562130 3.832595 3.051203 2.688561 38 O 4.240794 5.183748 4.610942 2.685405 2.966456 39 H 4.754134 5.653929 4.754906 2.549174 3.412392 36 37 38 39 36 H 0.000000 37 H 2.529907 0.000000 38 O 3.386305 2.017068 0.000000 39 H 4.012030 2.800239 0.972958 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 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 -2.672918 -0.959817 1.051728 2 6 0 -2.891578 -1.380904 -0.415260 3 6 0 -3.425337 -0.196695 -1.236727 4 8 0 -2.611432 0.949533 -1.148650 5 6 0 -2.393656 1.432705 0.180458 6 6 0 -1.853708 0.336108 1.106561 7 1 0 -1.838806 0.715538 2.142202 8 8 0 -0.521377 -0.023400 0.720145 9 6 0 0.369218 1.089357 0.704386 10 8 0 -0.067330 2.064877 -0.216896 11 6 0 -1.366047 2.557965 0.087947 12 1 0 -1.351648 3.108159 1.043935 13 1 0 -1.629441 3.251343 -0.714269 14 6 0 1.731522 0.603906 0.298122 15 6 0 2.780158 0.559675 1.212734 16 6 0 4.043324 0.085500 0.845211 17 6 0 4.256434 -0.352290 -0.466152 18 6 0 3.203246 -0.309765 -1.395570 19 6 0 1.956887 0.162125 -1.014943 20 1 0 1.144150 0.201414 -1.733155 21 1 0 3.393345 -0.652732 -2.407782 22 8 0 5.441243 -0.833260 -0.941056 23 6 0 6.543534 -0.904313 -0.050759 24 1 0 7.371660 -1.313913 -0.631960 25 1 0 6.822048 0.088379 0.327146 26 1 0 6.334095 -1.567492 0.798990 27 1 0 4.839990 0.064984 1.579738 28 1 0 2.620988 0.898796 2.233904 29 1 0 0.386051 1.528348 1.719783 30 1 0 -3.333574 1.825359 0.594735 31 8 0 -4.745318 0.042717 -0.764259 32 1 0 -5.169909 0.670777 -1.369570 33 1 0 -3.438910 -0.451113 -2.302631 34 1 0 -1.927435 -1.676312 -0.840056 35 8 0 -3.750413 -2.495783 -0.551667 36 1 0 -4.644591 -2.172394 -0.348568 37 1 0 -3.650764 -0.773596 1.510492 38 8 0 -2.056946 -1.968845 1.826225 39 1 0 -1.121158 -1.973591 1.559909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6769462 0.1451425 0.1371632 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.1792178143 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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= 351 RedAO= T EigKep= 4.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556754/Gau-30672.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) = -1070.83400702 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 351 NBasis= 351 NAE= 79 NBE= 79 NFC= 0 NFV= 0 NROrb= 351 NOA= 79 NOB= 79 NVA= 272 NVB= 272 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 1.74D+02 7.19D+00. AX will form 36 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 2.90D+01 1.08D+00. 117 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 2.41D-01 5.84D-02. 117 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 7.49D-04 2.41D-03. 117 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.07D-06 8.31D-05. 90 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 8.57D-10 2.70D-06. 8 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 6.13D-13 6.48D-08. 3 vectors produced by pass 7 Test12= 2.15D-14 1.00D-09 XBig12= 5.16D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 692 with 120 vectors. Isotropic polarizability for W= 0.000000 166.27 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17985 -19.17074 -19.16335 -19.16299 -19.15925 Alpha occ. eigenvalues -- -19.13705 -19.13542 -10.29197 -10.28880 -10.24938 Alpha occ. eigenvalues -- -10.24856 -10.24565 -10.24392 -10.24294 -10.23429 Alpha occ. eigenvalues -- -10.23012 -10.19515 -10.18926 -10.18914 -10.18850 Alpha occ. eigenvalues -- -10.18430 -1.08840 -1.07306 -1.06580 -1.02639 Alpha occ. eigenvalues -- -1.01734 -1.00792 -0.99892 -0.85500 -0.80712 Alpha occ. eigenvalues -- -0.76638 -0.76205 -0.74713 -0.71254 -0.69419 Alpha occ. eigenvalues -- -0.66453 -0.64510 -0.61944 -0.61221 -0.58759 Alpha occ. eigenvalues -- -0.57902 -0.54118 -0.53616 -0.52144 -0.51765 Alpha occ. eigenvalues -- -0.51183 -0.50696 -0.48863 -0.47262 -0.47000 Alpha occ. eigenvalues -- -0.46059 -0.45922 -0.44799 -0.44424 -0.44145 Alpha occ. eigenvalues -- -0.42951 -0.42311 -0.41411 -0.40588 -0.40327 Alpha occ. eigenvalues -- -0.39038 -0.38274 -0.37672 -0.35981 -0.35659 Alpha occ. eigenvalues -- -0.33956 -0.33831 -0.32903 -0.32671 -0.31912 Alpha occ. eigenvalues -- -0.31543 -0.31030 -0.29353 -0.28098 -0.27874 Alpha occ. eigenvalues -- -0.26051 -0.25081 -0.24171 -0.22051 Alpha virt. eigenvalues -- -0.00063 0.00378 0.05678 0.08217 0.09159 Alpha virt. eigenvalues -- 0.09853 0.10561 0.11160 0.11836 0.12201 Alpha virt. eigenvalues -- 0.13145 0.13539 0.13692 0.13980 0.14526 Alpha virt. eigenvalues -- 0.15315 0.16080 0.16197 0.16480 0.17233 Alpha virt. eigenvalues -- 0.17594 0.17866 0.18051 0.19471 0.19732 Alpha virt. eigenvalues -- 0.21096 0.22020 0.23027 0.24313 0.25195 Alpha virt. eigenvalues -- 0.25579 0.26180 0.27050 0.27804 0.29278 Alpha virt. eigenvalues -- 0.30802 0.31066 0.32173 0.33007 0.35498 Alpha virt. eigenvalues -- 0.36436 0.37281 0.47838 0.50017 0.50957 Alpha virt. eigenvalues -- 0.52110 0.52673 0.53131 0.53577 0.54157 Alpha virt. eigenvalues -- 0.54503 0.55071 0.55815 0.56163 0.56709 Alpha virt. eigenvalues -- 0.57307 0.58083 0.59028 0.59677 0.60192 Alpha virt. eigenvalues -- 0.60485 0.61402 0.62267 0.63042 0.64697 Alpha virt. eigenvalues -- 0.64804 0.65806 0.66254 0.67388 0.67545 Alpha virt. eigenvalues -- 0.68250 0.69924 0.71971 0.73849 0.74130 Alpha virt. eigenvalues -- 0.76164 0.77269 0.78667 0.79555 0.80724 Alpha virt. eigenvalues -- 0.81760 0.82185 0.83432 0.84299 0.84523 Alpha virt. eigenvalues -- 0.84784 0.85325 0.85489 0.86053 0.86062 Alpha virt. eigenvalues -- 0.87066 0.87760 0.88650 0.90083 0.90564 Alpha virt. eigenvalues -- 0.91722 0.92191 0.92703 0.93319 0.94637 Alpha virt. eigenvalues -- 0.95695 0.96116 0.97798 1.00241 1.00990 Alpha virt. eigenvalues -- 1.02005 1.02716 1.03533 1.04462 1.05330 Alpha virt. eigenvalues -- 1.06080 1.07538 1.08834 1.09574 1.10895 Alpha virt. eigenvalues -- 1.13596 1.14912 1.15247 1.17078 1.18855 Alpha virt. eigenvalues -- 1.19524 1.20693 1.22694 1.23784 1.24537 Alpha virt. eigenvalues -- 1.25999 1.27247 1.29155 1.30256 1.31438 Alpha virt. eigenvalues -- 1.31514 1.34757 1.36546 1.37200 1.37996 Alpha virt. eigenvalues -- 1.39658 1.43201 1.44503 1.44903 1.45393 Alpha virt. eigenvalues -- 1.46138 1.47475 1.49446 1.51007 1.51792 Alpha virt. eigenvalues -- 1.52980 1.54741 1.57940 1.58900 1.62220 Alpha virt. eigenvalues -- 1.64238 1.65820 1.67310 1.67592 1.69277 Alpha virt. eigenvalues -- 1.69906 1.72216 1.74250 1.74491 1.76780 Alpha virt. eigenvalues -- 1.78492 1.79915 1.80430 1.80943 1.83890 Alpha virt. eigenvalues -- 1.84139 1.84904 1.86348 1.86914 1.88342 Alpha virt. eigenvalues -- 1.89307 1.90321 1.92192 1.93926 1.94507 Alpha virt. eigenvalues -- 1.94812 1.95816 1.97470 1.97878 1.98173 Alpha virt. eigenvalues -- 1.99729 2.00778 2.02172 2.03757 2.06092 Alpha virt. eigenvalues -- 2.06650 2.07966 2.09170 2.10061 2.10878 Alpha virt. eigenvalues -- 2.12444 2.12895 2.13169 2.14895 2.15394 Alpha virt. eigenvalues -- 2.15779 2.16895 2.17224 2.19941 2.22538 Alpha virt. eigenvalues -- 2.23216 2.24865 2.25602 2.26357 2.27614 Alpha virt. eigenvalues -- 2.30406 2.31879 2.32357 2.34354 2.35537 Alpha virt. eigenvalues -- 2.35899 2.37150 2.40643 2.43905 2.46956 Alpha virt. eigenvalues -- 2.47430 2.49566 2.51997 2.52590 2.53134 Alpha virt. eigenvalues -- 2.54313 2.54799 2.56011 2.61036 2.62912 Alpha virt. eigenvalues -- 2.64374 2.65558 2.66670 2.67259 2.68859 Alpha virt. eigenvalues -- 2.70846 2.73793 2.75473 2.77233 2.77746 Alpha virt. eigenvalues -- 2.80058 2.81695 2.85203 2.86245 2.88903 Alpha virt. eigenvalues -- 2.91006 2.93966 2.94497 2.98706 3.00637 Alpha virt. eigenvalues -- 3.01722 3.03312 3.04898 3.09970 3.19435 Alpha virt. eigenvalues -- 3.43146 3.78264 3.82639 3.88975 3.96292 Alpha virt. eigenvalues -- 4.04911 4.06271 4.10055 4.11389 4.13776 Alpha virt. eigenvalues -- 4.23079 4.29669 4.31824 4.34363 4.36929 Alpha virt. eigenvalues -- 4.44039 4.49799 4.56317 4.61177 4.67226 Alpha virt. eigenvalues -- 4.75202 4.78338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931627 0.284064 -0.027727 -0.008751 -0.028278 0.301645 2 C 0.284064 5.013843 0.271984 -0.028827 -0.021491 -0.029466 3 C -0.027727 0.271984 4.808246 0.215508 -0.029519 0.012455 4 O -0.008751 -0.028827 0.215508 8.321074 0.201398 -0.046466 5 C -0.028278 -0.021491 -0.029519 0.201398 5.032992 0.253920 6 C 0.301645 -0.029466 0.012455 -0.046466 0.253920 5.119760 7 H -0.034265 0.006699 -0.000442 0.003395 -0.048797 0.335928 8 O -0.043020 -0.003461 -0.001689 0.001204 -0.033265 0.182836 9 C 0.003311 0.000006 -0.000069 0.001150 -0.019674 -0.020046 10 O -0.000093 -0.000043 -0.000163 0.001575 -0.037053 -0.011249 11 C 0.003190 -0.000258 0.004178 -0.041646 0.329161 -0.023190 12 H -0.000068 0.000009 -0.000155 0.003536 -0.052025 -0.004734 13 H -0.000082 0.000028 0.000043 0.000814 -0.032012 0.004341 14 C -0.000242 -0.000022 0.000009 -0.000018 -0.000049 0.005312 15 C 0.000000 -0.000000 0.000000 -0.000000 -0.000005 0.000005 16 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000003 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000001 19 C -0.000027 -0.000015 -0.000007 -0.000073 -0.000065 -0.000095 20 H -0.000014 0.000002 0.000010 0.000455 -0.000009 -0.000237 21 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O -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 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000019 29 H -0.000166 0.000045 -0.000018 0.000114 -0.003372 -0.009569 30 H -0.003273 0.000094 -0.009844 -0.038856 0.348592 -0.055197 31 O -0.003758 -0.055370 0.196598 -0.058893 0.001880 -0.004400 32 H -0.000129 0.007943 -0.015126 0.004039 -0.000352 0.000324 33 H 0.006042 -0.046203 0.379209 -0.049084 0.007291 -0.000973 34 H -0.043673 0.370946 -0.042967 0.002450 0.001220 -0.009009 35 O -0.041363 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0.000086 -0.000020 31 32 33 34 35 36 1 C -0.003758 -0.000129 0.006042 -0.043673 -0.041363 -0.004084 2 C -0.055370 0.007943 -0.046203 0.370946 0.250987 -0.035011 3 C 0.196598 -0.015126 0.379209 -0.042967 -0.029916 -0.013514 4 O -0.058893 0.004039 -0.049084 0.002450 0.001451 0.000329 5 C 0.001880 -0.000352 0.007291 0.001220 0.000176 0.000090 6 C -0.004400 0.000324 -0.000973 -0.009009 0.003164 -0.000162 7 H -0.000043 -0.000005 0.000023 -0.000017 -0.000042 -0.000005 8 O 0.000015 0.000000 -0.000043 0.009241 0.000036 0.000001 9 C -0.000000 -0.000000 -0.000002 -0.000038 0.000000 0.000000 10 O -0.000001 0.000000 0.000003 0.000015 -0.000000 0.000000 11 C 0.000105 -0.000050 -0.000188 -0.000011 -0.000000 0.000000 12 H 0.000005 0.000001 0.000004 0.000001 -0.000000 -0.000000 13 H -0.000007 0.000022 -0.000017 0.000002 -0.000000 -0.000000 14 C -0.000000 -0.000000 0.000000 -0.000059 -0.000000 0.000000 15 C -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 0.000119 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000001 0.000236 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 O 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 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000027 0.000000 -0.000000 30 H 0.013416 -0.000799 0.000107 0.000118 0.000030 -0.000026 31 O 8.326631 0.229517 -0.040677 0.003386 -0.004620 0.022361 32 H 0.229517 0.377946 -0.006781 -0.000227 -0.000042 -0.000866 33 H -0.040677 -0.006781 0.609312 -0.005713 0.004053 -0.000184 34 H 0.003386 -0.000227 -0.005713 0.580811 -0.038632 0.007441 35 O -0.004620 -0.000042 0.004053 -0.038632 8.243963 0.234992 36 H 0.022361 -0.000866 -0.000184 0.007441 0.234992 0.384853 37 H 0.008382 -0.000161 -0.000076 0.005956 -0.000986 0.004606 38 O 0.000017 0.000001 -0.000053 -0.001240 0.001721 -0.000078 39 H -0.000000 0.000000 -0.000003 0.004303 -0.000076 0.000034 37 38 39 1 C 0.367245 0.272121 -0.035500 2 C -0.047539 -0.044231 -0.003910 3 C -0.008422 0.002841 -0.000193 4 O 0.000042 -0.000003 -0.000001 5 C 0.001923 0.002965 0.001003 6 C -0.042237 -0.032276 -0.017730 7 H -0.005460 0.001685 -0.000650 8 O 0.003216 -0.006962 0.025617 9 C -0.000088 0.000188 -0.000240 10 O 0.000003 -0.000003 0.000043 11 C -0.000036 -0.000054 -0.000002 12 H -0.000004 0.000000 0.000000 13 H 0.000004 0.000000 0.000001 14 C 0.000003 -0.000013 0.000102 15 C -0.000000 -0.000001 0.000017 16 C 0.000000 0.000000 -0.000001 17 C -0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 -0.000001 19 C 0.000000 0.000000 0.000031 20 H 0.000000 -0.000000 0.000001 21 H -0.000000 -0.000000 0.000000 22 O 0.000000 -0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000001 29 H 0.000011 -0.000012 0.000086 30 H 0.002426 -0.000017 -0.000020 31 O 0.008382 0.000017 -0.000000 32 H -0.000161 0.000001 0.000000 33 H -0.000076 -0.000053 -0.000003 34 H 0.005956 -0.001240 0.004303 35 O -0.000986 0.001721 -0.000076 36 H 0.004606 -0.000078 0.000034 37 H 0.601145 -0.040477 0.007581 38 O -0.040477 8.235693 0.236965 39 H 0.007581 0.236965 0.377740 Mulliken charges: 1 1 C 0.105266 2 C 0.109196 3 C 0.288689 4 O -0.485918 5 C 0.123355 6 C 0.087360 7 H 0.126724 8 O -0.519529 9 C 0.292582 10 O -0.473352 11 C -0.055884 12 H 0.126914 13 H 0.166600 14 C 0.138820 15 C -0.192998 16 C -0.199598 17 C 0.380639 18 C -0.176580 19 C -0.155965 20 H 0.153389 21 H 0.141200 22 O -0.504637 23 C -0.215823 24 H 0.171253 25 H 0.152732 26 H 0.153294 27 H 0.132267 28 H 0.129722 29 H 0.104515 30 H 0.133012 31 O -0.634546 32 H 0.404744 33 H 0.143955 34 H 0.155311 35 O -0.624898 36 H 0.399223 37 H 0.142942 38 O -0.628779 39 H 0.404803 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248208 2 C 0.264507 3 C 0.432644 4 O -0.485918 5 C 0.256367 6 C 0.214085 8 O -0.519529 9 C 0.397097 10 O -0.473352 11 C 0.237630 14 C 0.138820 15 C -0.063277 16 C -0.067331 17 C 0.380639 18 C -0.035381 19 C -0.002575 22 O -0.504637 23 C 0.261456 31 O -0.229802 35 O -0.225675 38 O -0.223976 APT charges: 1 1 C 0.415670 2 C 0.375553 3 C 0.888641 4 O -0.794984 5 C 0.365225 6 C 0.412774 7 H -0.084393 8 O -0.907027 9 C 1.186584 10 O -0.826183 11 C 0.527566 12 H -0.077833 13 H -0.032030 14 C -0.208625 15 C 0.092646 16 C -0.198128 17 C 0.675041 18 C -0.158817 19 C 0.070483 20 H 0.051736 21 H 0.036645 22 O -0.947279 23 C 0.572542 24 H -0.015289 25 H -0.047555 26 H -0.046582 27 H 0.031720 28 H 0.020815 29 H -0.117181 30 H -0.056767 31 O -0.664299 32 H 0.259501 33 H -0.082823 34 H -0.019985 35 O -0.612527 36 H 0.276413 37 H -0.036728 38 O -0.606084 39 H 0.281563 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.378941 2 C 0.355568 3 C 0.805818 4 O -0.794984 5 C 0.308458 6 C 0.328381 8 O -0.907027 9 C 1.069403 10 O -0.826183 11 C 0.417703 14 C -0.208625 15 C 0.113460 16 C -0.166409 17 C 0.675041 18 C -0.122172 19 C 0.122219 22 O -0.947279 23 C 0.463116 31 O -0.404797 35 O -0.336114 38 O -0.324521 Electronic spatial extent (au): = 7967.0451 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5601 Y= 3.2948 Z= 0.7101 Tot= 3.4167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.6237 YY= -129.1648 ZZ= -118.8607 XY= -16.4764 XZ= 12.2703 YZ= 5.0310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9260 YY= -15.6150 ZZ= -5.3110 XY= -16.4764 XZ= 12.2703 YZ= 5.0310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.8191 YYY= 25.4865 ZZZ= -18.0996 XYY= -1.4670 XXY= 16.3316 XXZ= 1.2035 XZZ= -15.6602 YZZ= 9.1459 YYZ= 0.4457 XYZ= -2.5127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6398.0998 YYYY= -1314.5942 ZZZZ= -796.5871 XXXY= -244.6615 XXXZ= 344.5969 YYYX= -120.7806 YYYZ= -12.3879 ZZZX= 59.2994 ZZZY= 18.4089 XXYY= -1583.0428 XXZZ= -1421.5242 YYZZ= -365.1993 XXYZ= -40.0812 YYXZ= 15.7542 ZZXY= -26.5542 N-N= 1.800179217814D+03 E-N=-6.103337577997D+03 KE= 1.061441927341D+03 Exact polarizability: 224.882 -19.097 127.742 3.748 10.837 146.179 Approx polarizability: 283.501 -30.050 185.229 -0.089 21.592 244.890 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 --- -0.7810 -0.0009 0.0008 0.0019 1.6392 3.4691 Low frequencies --- 20.9561 32.4930 45.5103 Diagonal vibrational polarizability: 73.9280678 98.9579046 55.9754883 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 -- 20.9535 32.4880 45.5085 Red. masses -- 3.6363 6.0229 5.3428 Frc consts -- 0.0009 0.0037 0.0065 IR Inten -- 0.7678 0.3376 1.2275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.01 0.01 0.01 0.09 -0.06 -0.05 2 6 0.03 -0.02 0.03 0.15 -0.01 -0.01 0.03 0.02 -0.06 3 6 0.00 -0.04 0.01 0.16 -0.04 -0.06 -0.08 0.04 0.05 4 8 -0.02 -0.02 -0.01 0.10 -0.00 -0.01 -0.11 0.06 0.04 5 6 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.03 0.01 0.05 6 6 0.01 0.02 -0.00 -0.03 0.04 0.04 0.04 -0.02 -0.02 7 1 0.01 0.03 -0.01 -0.09 0.05 0.04 0.05 -0.07 -0.00 8 8 0.01 0.04 -0.01 -0.01 0.07 0.11 0.04 0.04 -0.07 9 6 -0.00 0.05 -0.03 -0.02 0.08 0.10 -0.00 0.07 -0.06 10 8 -0.03 0.03 -0.04 -0.02 0.08 0.10 -0.05 0.06 -0.04 11 6 -0.03 0.01 -0.04 -0.04 0.05 0.07 -0.05 0.03 0.03 12 1 -0.04 0.03 -0.04 -0.09 0.03 0.08 -0.02 0.01 0.03 13 1 -0.05 -0.00 -0.04 -0.03 0.06 0.07 -0.10 0.04 0.05 14 6 -0.00 0.06 -0.03 -0.03 0.06 0.06 0.01 0.10 -0.05 15 6 -0.06 -0.12 0.03 0.01 0.08 0.00 0.02 0.18 -0.06 16 6 -0.06 -0.14 0.04 -0.02 0.03 -0.04 0.01 0.12 -0.01 17 6 -0.01 0.02 -0.01 -0.10 -0.04 -0.03 -0.01 -0.03 0.04 18 6 0.05 0.20 -0.06 -0.15 -0.05 0.02 -0.02 -0.09 0.03 19 6 0.05 0.22 -0.07 -0.12 -0.00 0.07 -0.00 -0.03 -0.01 20 1 0.10 0.36 -0.12 -0.16 -0.02 0.11 -0.01 -0.10 -0.01 21 1 0.09 0.33 -0.10 -0.21 -0.11 0.03 -0.03 -0.21 0.07 22 8 -0.01 0.01 0.00 -0.14 -0.10 -0.07 -0.04 -0.14 0.09 23 6 -0.07 -0.19 0.06 -0.10 -0.11 -0.13 -0.06 -0.16 0.12 24 1 -0.06 -0.17 0.06 -0.15 -0.18 -0.15 -0.09 -0.29 0.17 25 1 -0.03 -0.27 0.22 -0.04 -0.11 -0.19 0.02 -0.15 0.03 26 1 -0.18 -0.30 -0.04 -0.09 -0.07 -0.09 -0.14 -0.06 0.18 27 1 -0.11 -0.29 0.08 0.02 0.05 -0.09 0.01 0.18 -0.02 28 1 -0.10 -0.25 0.06 0.08 0.13 -0.00 0.03 0.28 -0.09 29 1 -0.01 0.06 -0.03 0.00 0.08 0.10 -0.01 0.06 -0.05 30 1 -0.02 -0.01 -0.01 -0.06 -0.02 -0.06 -0.01 -0.02 0.12 31 8 0.00 -0.06 0.02 0.11 -0.10 -0.17 -0.05 -0.03 0.17 32 1 -0.01 -0.07 0.01 0.13 -0.12 -0.21 -0.12 -0.02 0.24 33 1 0.00 -0.05 0.02 0.26 -0.05 -0.06 -0.16 0.10 0.03 34 1 0.04 -0.00 0.02 0.19 0.03 0.07 0.02 0.09 -0.14 35 8 0.05 -0.04 0.04 0.21 -0.05 -0.07 0.08 -0.02 -0.08 36 1 0.05 -0.05 0.05 0.18 -0.09 -0.14 0.08 -0.09 0.02 37 1 0.03 -0.01 0.02 -0.03 -0.01 -0.07 0.11 -0.13 0.02 38 8 0.06 0.03 0.03 -0.02 0.05 0.07 0.19 -0.07 -0.14 39 1 0.05 0.04 0.02 0.00 0.05 0.12 0.18 0.01 -0.18 4 5 6 A A A Frequencies -- 82.7059 97.5347 121.0663 Red. masses -- 4.6520 4.7079 4.7521 Frc consts -- 0.0187 0.0264 0.0410 IR Inten -- 0.4118 4.8182 1.9274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.08 -0.04 -0.02 -0.01 0.01 -0.06 2 6 0.09 0.06 -0.02 -0.04 -0.04 -0.00 -0.01 -0.00 -0.06 3 6 -0.04 0.04 0.04 0.01 -0.03 -0.02 -0.10 -0.01 -0.00 4 8 -0.10 0.09 0.02 0.07 -0.07 -0.05 -0.03 -0.05 -0.11 5 6 -0.02 0.07 0.02 0.01 -0.03 -0.05 0.02 0.01 -0.14 6 6 -0.02 0.05 0.01 0.01 0.00 -0.02 -0.04 0.04 -0.05 7 1 -0.02 0.05 0.01 -0.02 0.01 -0.03 -0.14 0.09 -0.07 8 8 -0.03 0.03 0.01 0.03 0.05 0.00 -0.01 0.02 0.10 9 6 -0.01 0.00 -0.04 0.00 0.07 0.03 0.01 0.01 0.11 10 8 -0.00 -0.02 -0.07 0.00 0.07 0.03 0.08 -0.05 0.00 11 6 0.02 0.03 -0.03 -0.03 0.01 -0.03 0.05 -0.03 -0.17 12 1 0.08 0.05 -0.04 -0.10 0.02 -0.03 -0.03 0.08 -0.23 13 1 0.02 0.02 -0.04 -0.03 -0.01 -0.04 0.13 -0.11 -0.27 14 6 -0.02 -0.05 -0.02 -0.00 0.06 0.04 0.01 -0.03 0.16 15 6 -0.06 -0.14 0.01 -0.02 -0.05 0.06 0.05 -0.02 0.12 16 6 -0.06 -0.16 0.04 -0.05 -0.13 0.06 0.05 0.01 0.04 17 6 -0.02 -0.10 0.02 -0.07 -0.10 0.04 -0.01 0.05 0.02 18 6 0.00 -0.05 -0.00 -0.05 -0.01 0.03 -0.06 0.02 0.08 19 6 0.00 -0.03 -0.03 -0.02 0.08 0.03 -0.05 -0.02 0.15 20 1 0.03 0.03 -0.06 -0.01 0.16 0.03 -0.09 -0.03 0.20 21 1 0.03 -0.02 -0.01 -0.06 0.02 0.03 -0.10 0.03 0.07 22 8 -0.01 -0.07 0.03 -0.09 -0.15 0.03 -0.02 0.12 -0.08 23 6 0.06 0.21 -0.03 0.02 0.19 -0.09 -0.01 -0.10 -0.12 24 1 0.11 0.35 -0.05 0.04 0.29 -0.14 -0.06 -0.09 -0.19 25 1 -0.13 0.29 -0.10 -0.15 0.29 -0.24 0.09 -0.17 0.02 26 1 0.26 0.21 0.02 0.27 0.24 0.02 -0.06 -0.19 -0.20 27 1 -0.09 -0.22 0.07 -0.06 -0.21 0.07 0.09 0.02 0.00 28 1 -0.08 -0.18 0.02 -0.01 -0.08 0.07 0.09 -0.03 0.13 29 1 0.01 0.04 -0.05 -0.02 0.06 0.04 -0.05 0.07 0.08 30 1 0.02 0.11 0.07 -0.02 -0.05 -0.09 0.04 0.07 -0.16 31 8 -0.03 -0.07 0.11 0.03 0.05 -0.02 -0.02 0.04 0.18 32 1 -0.10 -0.08 0.16 0.05 0.05 -0.04 -0.10 0.03 0.22 33 1 -0.07 0.07 0.03 -0.01 -0.05 -0.02 -0.25 -0.02 0.00 34 1 0.14 0.21 -0.01 -0.09 -0.13 -0.04 -0.01 0.06 -0.09 35 8 0.24 -0.05 -0.11 -0.14 0.03 0.09 0.05 -0.05 -0.04 36 1 0.21 -0.21 -0.02 -0.11 0.14 0.06 0.05 -0.14 0.11 37 1 -0.04 0.03 -0.06 0.11 -0.12 0.08 -0.01 -0.03 -0.05 38 8 -0.03 0.06 0.03 0.22 -0.03 -0.11 0.05 0.03 -0.07 39 1 -0.03 0.03 0.04 0.22 0.13 -0.13 0.06 0.12 -0.04 7 8 9 A A A Frequencies -- 150.0882 163.4984 174.6749 Red. masses -- 4.9667 6.5822 7.8456 Frc consts -- 0.0659 0.1037 0.1410 IR Inten -- 0.6046 4.3286 5.2366 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.01 -0.04 -0.01 -0.01 -0.04 0.01 2 6 0.03 0.03 0.03 0.04 -0.05 -0.02 -0.00 0.04 -0.02 3 6 0.06 0.02 0.00 0.08 0.00 0.04 0.02 0.05 0.00 4 8 0.03 0.04 0.03 0.26 -0.12 -0.07 0.05 -0.00 0.07 5 6 -0.02 0.05 0.04 0.05 -0.05 -0.06 0.02 -0.03 0.08 6 6 -0.04 0.05 0.05 -0.00 -0.04 -0.02 -0.02 -0.01 0.16 7 1 -0.05 0.05 0.05 -0.01 -0.03 -0.02 -0.22 0.01 0.16 8 8 -0.05 0.03 0.05 -0.01 -0.03 -0.03 0.06 0.01 0.42 9 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.01 0.06 -0.02 10 8 -0.02 -0.04 -0.05 -0.02 0.02 0.00 -0.11 -0.26 -0.29 11 6 0.01 0.02 0.02 -0.01 -0.00 0.02 0.02 -0.07 -0.09 12 1 0.08 0.01 0.03 -0.04 -0.05 0.05 0.25 -0.01 -0.13 13 1 0.00 0.04 0.04 -0.03 0.03 0.06 -0.06 -0.11 -0.09 14 6 -0.07 -0.11 -0.04 -0.06 -0.01 -0.08 0.01 0.05 -0.01 15 6 -0.09 -0.11 -0.02 -0.09 0.01 -0.06 0.01 0.05 -0.01 16 6 -0.08 -0.06 -0.01 -0.09 0.01 -0.04 0.00 0.04 -0.01 17 6 -0.03 0.01 -0.02 -0.07 0.01 -0.03 -0.01 0.02 -0.01 18 6 -0.05 -0.12 -0.01 -0.05 -0.00 -0.06 0.01 0.08 -0.02 19 6 -0.08 -0.18 -0.02 -0.06 -0.01 -0.08 0.02 0.09 -0.03 20 1 -0.08 -0.25 -0.01 -0.06 -0.01 -0.08 0.03 0.13 -0.04 21 1 -0.03 -0.13 -0.00 -0.03 -0.01 -0.05 0.02 0.11 -0.03 22 8 0.05 0.23 -0.04 -0.05 0.02 0.03 -0.04 -0.08 0.02 23 6 -0.07 -0.01 0.10 -0.11 0.07 0.12 -0.01 0.02 -0.01 24 1 0.00 0.13 0.11 -0.06 0.07 0.20 -0.04 -0.08 0.02 25 1 -0.11 -0.11 0.40 -0.17 0.08 0.12 0.02 0.06 -0.15 26 1 -0.21 -0.23 -0.10 -0.17 0.09 0.12 0.01 0.14 0.09 27 1 -0.08 -0.02 -0.00 -0.10 0.02 -0.03 0.00 0.03 -0.01 28 1 -0.11 -0.10 -0.03 -0.11 0.01 -0.07 0.01 0.06 -0.02 29 1 0.03 0.04 -0.06 -0.01 -0.04 -0.03 0.07 0.39 -0.17 30 1 -0.02 0.07 0.01 -0.03 -0.10 -0.19 0.01 -0.01 0.07 31 8 0.03 0.01 -0.08 0.21 0.24 0.27 0.01 0.08 -0.05 32 1 0.07 0.00 -0.11 0.21 0.31 0.35 0.06 0.10 -0.06 33 1 0.13 0.01 0.00 -0.13 -0.01 0.04 0.05 0.07 -0.01 34 1 0.03 0.01 0.04 0.05 -0.04 -0.00 0.00 0.04 -0.01 35 8 0.01 0.05 0.03 0.04 -0.04 -0.08 -0.02 0.06 -0.07 36 1 0.00 0.09 -0.06 0.07 -0.11 0.13 -0.02 0.07 -0.12 37 1 0.06 -0.15 0.11 -0.03 -0.01 -0.06 -0.02 -0.08 0.01 38 8 0.25 0.03 -0.07 -0.08 -0.02 0.06 -0.03 -0.12 -0.08 39 1 0.25 0.27 -0.08 -0.08 -0.11 0.07 -0.01 -0.05 -0.00 10 11 12 A A A Frequencies -- 219.5359 234.3705 239.3719 Red. masses -- 2.3049 5.2009 3.8980 Frc consts -- 0.0655 0.1683 0.1316 IR Inten -- 2.9523 0.9587 2.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.06 0.01 -0.01 0.03 0.03 -0.04 2 6 -0.01 0.01 0.02 -0.06 0.01 -0.01 -0.01 0.02 -0.02 3 6 -0.01 0.00 0.00 -0.10 -0.02 -0.03 -0.06 -0.00 -0.02 4 8 -0.01 0.01 -0.02 0.02 -0.09 -0.06 -0.05 0.00 -0.01 5 6 -0.01 0.02 -0.03 -0.10 -0.03 -0.06 0.07 -0.01 -0.02 6 6 -0.06 0.03 -0.00 -0.11 0.06 0.03 0.08 -0.00 -0.00 7 1 -0.05 0.05 -0.01 -0.25 0.10 0.02 0.02 0.01 -0.00 8 8 -0.07 -0.04 0.01 -0.04 0.10 0.19 0.09 0.01 0.08 9 6 -0.02 -0.10 0.04 0.01 0.07 0.06 0.08 0.02 0.08 10 8 0.04 -0.06 0.07 -0.08 0.10 0.13 0.11 0.03 0.08 11 6 0.04 -0.02 0.01 -0.14 0.01 0.09 0.07 -0.01 -0.05 12 1 0.01 -0.02 0.00 -0.24 -0.08 0.14 -0.01 0.07 -0.09 13 1 0.10 -0.01 -0.01 -0.09 0.08 0.13 0.10 -0.07 -0.11 14 6 -0.02 -0.09 0.01 0.01 0.01 -0.08 0.04 0.01 0.01 15 6 -0.00 -0.03 -0.01 0.04 -0.02 -0.10 0.06 -0.01 -0.03 16 6 0.02 0.07 -0.05 0.05 -0.04 -0.06 0.01 -0.04 -0.10 17 6 0.01 0.05 -0.04 0.11 -0.06 -0.04 -0.05 -0.02 -0.11 18 6 0.02 0.10 -0.06 0.09 -0.06 -0.04 -0.07 -0.01 -0.08 19 6 0.00 0.02 -0.03 0.07 -0.03 -0.06 -0.04 0.01 -0.01 20 1 0.00 0.04 -0.03 0.11 -0.06 -0.11 -0.09 0.04 0.04 21 1 0.03 0.15 -0.07 0.08 -0.07 -0.04 -0.13 -0.01 -0.10 22 8 -0.02 -0.08 0.02 0.15 -0.03 -0.00 -0.01 0.00 -0.02 23 6 -0.03 0.03 0.05 0.13 -0.03 0.03 -0.18 0.11 0.20 24 1 -0.12 -0.40 0.21 0.19 0.13 0.00 -0.01 0.21 0.37 25 1 0.19 0.12 -0.36 0.03 -0.05 0.17 -0.37 0.13 0.27 26 1 -0.16 0.43 0.32 0.17 -0.16 -0.06 -0.28 0.07 0.14 27 1 0.03 0.12 -0.06 0.02 -0.04 -0.02 0.03 -0.06 -0.13 28 1 -0.00 -0.05 -0.01 0.06 -0.01 -0.10 0.10 -0.02 -0.02 29 1 0.00 -0.13 0.06 0.17 0.07 0.06 0.11 0.01 0.08 30 1 -0.00 0.07 -0.05 -0.16 -0.07 -0.16 0.10 0.01 0.03 31 8 -0.02 0.02 -0.02 -0.06 0.11 -0.02 -0.07 -0.05 -0.03 32 1 -0.00 0.01 -0.04 -0.02 0.11 -0.05 -0.10 -0.09 -0.05 33 1 -0.01 -0.02 0.01 -0.13 -0.05 -0.02 -0.04 0.01 -0.02 34 1 0.01 0.04 0.03 -0.04 0.08 -0.03 -0.02 0.03 -0.06 35 8 0.03 -0.01 -0.01 0.06 -0.10 0.03 0.02 -0.01 0.09 36 1 0.02 -0.06 0.00 0.05 -0.27 0.23 0.02 -0.04 0.14 37 1 -0.02 -0.07 0.06 -0.06 -0.03 0.00 0.04 0.09 -0.04 38 8 0.11 0.06 -0.01 -0.01 0.01 -0.06 -0.08 -0.06 -0.07 39 1 0.11 0.23 0.01 0.01 0.15 0.01 -0.08 -0.18 -0.08 13 14 15 A A A Frequencies -- 247.0311 264.4326 297.8958 Red. masses -- 4.2422 1.5713 5.6382 Frc consts -- 0.1525 0.0647 0.2948 IR Inten -- 6.6481 2.6916 2.5630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 -0.01 -0.01 0.02 -0.02 0.07 -0.09 2 6 -0.04 0.07 0.06 -0.01 0.00 0.01 0.09 0.03 -0.04 3 6 -0.08 0.04 0.01 -0.01 0.00 0.01 0.09 0.00 -0.06 4 8 0.03 -0.02 0.03 -0.01 0.01 -0.01 0.03 0.06 -0.04 5 6 0.02 -0.02 0.03 -0.00 0.00 -0.01 -0.01 0.07 -0.03 6 6 0.06 -0.03 0.01 -0.02 -0.00 -0.01 -0.06 0.06 0.00 7 1 0.16 -0.03 0.01 -0.00 0.00 -0.01 -0.08 0.06 0.00 8 8 0.01 -0.05 -0.11 -0.02 -0.04 -0.01 -0.09 -0.00 0.02 9 6 -0.02 -0.03 -0.04 -0.01 -0.06 0.02 -0.04 -0.07 -0.00 10 8 -0.00 -0.03 -0.04 0.01 -0.05 0.02 0.00 -0.04 0.01 11 6 0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 0.03 0.05 12 1 0.05 -0.00 -0.02 0.03 -0.02 -0.00 0.08 -0.06 0.11 13 1 -0.02 -0.03 -0.01 0.05 -0.02 -0.00 0.10 0.13 0.12 14 6 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.06 -0.09 -0.03 15 6 -0.03 0.02 0.04 0.03 0.06 -0.01 -0.06 0.01 -0.02 16 6 -0.02 0.02 0.05 0.02 0.06 -0.02 -0.02 0.09 0.02 17 6 -0.03 0.02 0.05 -0.00 0.01 -0.01 0.01 0.05 0.03 18 6 -0.02 0.01 0.04 0.01 0.05 -0.02 0.04 0.08 -0.01 19 6 -0.01 0.01 0.02 0.00 0.03 -0.00 -0.01 -0.03 -0.04 20 1 -0.02 0.01 0.03 -0.00 0.03 0.00 0.02 -0.05 -0.07 21 1 0.00 0.01 0.04 0.00 0.06 -0.02 0.10 0.11 -0.01 22 8 -0.05 0.02 0.01 -0.03 -0.08 0.02 -0.04 -0.07 0.05 23 6 -0.01 -0.01 -0.06 -0.02 0.00 0.02 0.04 -0.04 -0.05 24 1 -0.04 0.01 -0.12 0.15 0.54 -0.12 0.06 0.19 -0.20 25 1 0.01 -0.03 -0.03 -0.39 -0.04 0.40 -0.07 -0.06 0.08 26 1 0.04 -0.05 -0.07 0.20 -0.40 -0.24 0.22 -0.21 -0.14 27 1 -0.02 0.02 0.04 0.02 0.03 -0.02 -0.03 0.12 0.04 28 1 -0.05 0.02 0.03 0.04 0.08 -0.02 -0.11 0.03 -0.03 29 1 -0.08 -0.06 -0.03 -0.02 -0.07 0.02 0.01 -0.07 -0.00 30 1 0.02 -0.03 0.04 0.01 0.02 -0.01 -0.02 0.10 -0.07 31 8 -0.08 0.21 -0.15 -0.01 0.02 -0.01 0.12 -0.14 0.10 32 1 0.12 0.31 -0.19 0.00 0.02 -0.03 -0.02 -0.13 0.21 33 1 0.01 -0.00 0.02 0.00 -0.01 0.01 0.03 0.07 -0.07 34 1 -0.01 0.21 0.03 -0.00 0.02 0.02 0.07 -0.07 -0.01 35 8 0.20 -0.12 0.14 0.00 -0.00 -0.05 0.03 0.05 0.29 36 1 0.16 -0.42 0.45 -0.01 -0.02 -0.06 0.08 0.16 0.31 37 1 0.04 0.04 0.12 -0.01 -0.03 0.04 -0.06 0.01 -0.16 38 8 -0.00 -0.07 -0.07 0.06 0.05 0.04 -0.10 -0.07 -0.24 39 1 -0.04 -0.17 -0.20 0.06 0.14 0.06 -0.10 -0.09 -0.23 16 17 18 A A A Frequencies -- 318.6925 347.5690 354.3610 Red. masses -- 2.8916 1.7833 4.1223 Frc consts -- 0.1730 0.1269 0.3050 IR Inten -- 5.7352 61.7018 7.7515 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.08 -0.02 -0.02 -0.04 0.00 -0.01 -0.08 2 6 0.02 -0.00 -0.07 -0.01 -0.06 -0.03 -0.07 -0.10 -0.07 3 6 -0.03 0.02 -0.06 0.03 -0.02 -0.01 -0.05 -0.03 -0.00 4 8 -0.04 0.05 -0.09 -0.03 0.03 0.06 0.00 -0.03 0.07 5 6 -0.01 -0.05 -0.05 -0.03 0.04 0.05 0.10 0.03 0.04 6 6 0.05 -0.03 -0.09 -0.05 0.01 0.00 0.02 0.00 0.01 7 1 -0.01 -0.01 -0.10 -0.04 -0.07 0.03 -0.08 -0.08 0.04 8 8 0.08 -0.06 0.03 -0.05 0.03 -0.04 0.05 0.04 0.10 9 6 0.02 -0.01 -0.01 -0.02 0.02 -0.00 0.08 0.02 -0.01 10 8 -0.08 -0.10 -0.05 -0.02 -0.00 -0.04 0.15 0.07 0.02 11 6 -0.01 -0.06 0.17 -0.00 0.02 -0.02 0.15 0.02 0.04 12 1 0.09 -0.38 0.36 0.04 0.07 -0.05 0.15 -0.04 0.08 13 1 0.00 0.24 0.42 -0.03 -0.02 -0.04 0.13 0.08 0.09 14 6 0.03 0.04 0.01 0.01 0.01 0.06 -0.03 -0.05 -0.11 15 6 0.02 0.01 0.03 0.06 -0.01 0.02 -0.11 0.02 -0.04 16 6 0.00 -0.03 0.02 0.04 -0.02 -0.04 -0.08 0.06 0.07 17 6 -0.02 -0.01 0.01 0.03 -0.02 -0.04 -0.05 0.05 0.08 18 6 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.02 0.02 -0.00 19 6 0.00 0.02 0.02 0.01 0.01 0.06 -0.02 -0.04 -0.12 20 1 -0.02 0.02 0.04 -0.01 0.02 0.07 0.01 -0.06 -0.15 21 1 -0.03 -0.04 0.02 -0.07 0.02 -0.02 0.15 0.00 0.02 22 8 -0.02 0.03 -0.02 0.04 -0.02 -0.03 -0.08 0.03 0.07 23 6 -0.04 0.02 0.01 -0.01 0.01 0.04 0.01 -0.02 -0.07 24 1 -0.04 -0.05 0.05 0.04 0.02 0.10 -0.07 -0.02 -0.20 25 1 -0.01 0.02 -0.03 -0.06 0.03 0.04 0.08 -0.05 -0.06 26 1 -0.09 0.06 0.03 -0.05 0.02 0.03 0.11 -0.06 -0.07 27 1 0.01 -0.05 0.01 0.05 -0.03 -0.05 -0.10 0.08 0.10 28 1 0.03 0.01 0.03 0.11 -0.02 0.04 -0.23 0.05 -0.08 29 1 -0.00 0.04 -0.04 -0.07 0.04 -0.01 0.18 0.04 -0.02 30 1 -0.02 -0.14 0.01 -0.02 0.07 0.07 0.15 0.11 0.06 31 8 -0.00 0.01 0.00 0.05 -0.02 -0.03 -0.06 -0.05 -0.05 32 1 -0.01 0.08 0.07 0.38 0.67 0.44 0.15 0.37 0.24 33 1 -0.08 0.03 -0.07 0.08 0.06 -0.04 -0.02 0.08 -0.03 34 1 -0.01 -0.03 -0.13 -0.02 -0.10 -0.02 -0.09 -0.11 -0.12 35 8 -0.00 0.00 0.07 -0.03 -0.07 0.02 -0.06 -0.13 -0.05 36 1 0.04 -0.02 0.30 -0.01 -0.10 0.13 -0.05 -0.22 0.17 37 1 0.03 0.08 -0.14 -0.04 -0.04 -0.07 -0.00 0.02 -0.10 38 8 0.02 0.12 0.05 -0.01 0.02 -0.01 0.01 0.07 0.03 39 1 0.07 0.23 0.23 0.00 0.06 0.02 0.04 0.15 0.13 19 20 21 A A A Frequencies -- 366.8878 393.5119 406.0735 Red. masses -- 2.5229 2.1009 2.1428 Frc consts -- 0.2001 0.1917 0.2082 IR Inten -- 17.1947 4.9447 43.7632 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.01 0.00 0.03 -0.10 0.07 -0.07 -0.02 2 6 0.06 0.04 -0.01 0.01 -0.02 -0.10 0.03 -0.03 -0.03 3 6 0.02 0.02 -0.03 -0.00 0.03 -0.01 0.01 0.02 -0.01 4 8 -0.09 0.07 -0.05 0.07 -0.04 0.12 -0.03 0.05 -0.01 5 6 -0.01 -0.05 -0.02 0.01 -0.00 0.11 -0.02 0.00 0.00 6 6 0.06 -0.04 -0.01 0.02 -0.02 0.02 0.00 -0.02 -0.01 7 1 0.04 0.02 -0.03 0.04 -0.14 0.07 -0.04 -0.03 -0.01 8 8 0.06 -0.08 0.06 0.01 -0.05 -0.02 0.01 0.05 0.01 9 6 -0.00 -0.04 0.05 -0.02 -0.03 0.02 -0.01 0.04 -0.01 10 8 -0.04 -0.01 0.11 -0.04 -0.03 0.03 -0.00 0.04 -0.03 11 6 -0.09 -0.02 -0.11 -0.05 0.02 -0.07 -0.02 0.02 -0.02 12 1 -0.22 0.22 -0.25 -0.07 0.26 -0.21 -0.02 0.04 -0.03 13 1 -0.05 -0.25 -0.32 -0.07 -0.21 -0.25 -0.05 -0.01 -0.03 14 6 -0.02 0.00 -0.06 -0.00 0.02 -0.00 -0.03 -0.08 0.03 15 6 -0.05 0.01 -0.04 -0.00 0.01 -0.01 -0.01 -0.03 0.01 16 6 -0.04 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 17 6 -0.01 0.00 0.02 0.00 -0.02 -0.00 0.03 0.07 -0.03 18 6 0.01 -0.02 -0.00 -0.01 -0.02 0.00 0.03 0.11 -0.03 19 6 -0.01 -0.01 -0.06 0.00 0.02 -0.00 -0.04 -0.12 0.05 20 1 0.01 -0.02 -0.08 0.01 0.03 -0.01 -0.06 -0.21 0.07 21 1 0.04 -0.04 0.01 -0.02 -0.03 0.00 0.03 0.17 -0.05 22 8 -0.00 0.02 0.03 0.02 0.01 -0.00 -0.00 -0.06 0.01 23 6 0.03 -0.02 -0.02 0.02 -0.00 0.00 0.01 -0.01 0.01 24 1 -0.01 -0.03 -0.07 0.01 -0.01 0.01 0.03 0.04 0.00 25 1 0.08 -0.03 -0.02 0.03 -0.00 0.00 -0.04 0.00 0.01 26 1 0.07 -0.02 -0.02 0.01 0.00 0.01 0.05 -0.02 0.00 27 1 -0.05 0.02 0.03 -0.00 -0.00 -0.01 -0.01 -0.04 -0.00 28 1 -0.09 0.01 -0.05 0.01 -0.00 -0.00 0.01 -0.02 0.01 29 1 0.05 -0.10 0.08 -0.04 -0.06 0.03 0.01 0.08 -0.02 30 1 -0.00 -0.12 0.07 -0.01 -0.04 0.10 -0.01 -0.00 0.02 31 8 0.03 0.01 -0.03 0.01 0.02 0.02 0.02 0.04 -0.02 32 1 0.27 0.51 0.31 -0.21 -0.37 -0.23 -0.09 -0.22 -0.21 33 1 0.02 -0.02 -0.03 -0.01 0.15 -0.04 0.02 0.01 -0.00 34 1 0.04 0.02 -0.03 -0.02 -0.04 -0.13 -0.02 -0.07 -0.11 35 8 0.02 0.08 0.03 -0.01 -0.02 0.03 -0.04 0.02 -0.03 36 1 0.04 0.11 0.05 0.04 -0.04 0.28 0.10 -0.12 0.77 37 1 0.05 0.01 -0.02 -0.03 0.05 -0.17 0.06 -0.06 -0.05 38 8 0.01 -0.02 0.05 -0.01 0.10 -0.04 0.01 -0.04 0.09 39 1 0.03 -0.04 0.11 0.08 0.40 0.28 -0.01 -0.22 0.04 22 23 24 A A A Frequencies -- 418.3329 430.1286 434.4621 Red. masses -- 2.3860 1.6705 2.5425 Frc consts -- 0.2460 0.1821 0.2828 IR Inten -- 25.7337 52.3171 14.4479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 -0.02 -0.05 0.02 -0.04 0.03 0.03 2 6 0.00 -0.02 0.03 0.02 -0.01 0.02 -0.03 0.02 0.03 3 6 0.03 0.01 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 4 8 -0.03 0.07 -0.03 -0.04 0.04 -0.02 0.03 -0.01 0.00 5 6 -0.01 0.04 -0.03 -0.00 0.01 -0.02 0.01 0.02 -0.01 6 6 -0.06 0.00 -0.00 -0.04 -0.02 -0.01 -0.02 0.02 0.01 7 1 -0.07 0.02 -0.01 -0.03 0.01 -0.01 0.01 0.03 0.00 8 8 -0.05 -0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.05 0.01 9 6 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.02 10 8 0.04 -0.02 0.01 0.04 0.02 -0.00 -0.00 -0.05 0.03 11 6 0.06 0.01 -0.01 0.03 -0.00 -0.01 0.02 0.00 -0.00 12 1 0.07 -0.00 -0.00 0.03 -0.02 0.00 0.02 0.02 -0.01 13 1 0.09 0.02 -0.00 0.03 0.01 0.00 0.07 -0.00 -0.02 14 6 0.01 0.06 -0.02 0.01 0.02 -0.01 0.02 0.07 -0.02 15 6 -0.02 -0.03 0.00 0.03 0.08 -0.02 0.05 0.19 -0.06 16 6 0.01 0.06 -0.02 -0.02 -0.08 0.03 -0.06 -0.17 0.05 17 6 -0.02 -0.07 0.02 -0.01 -0.02 0.01 -0.02 -0.08 0.02 18 6 -0.05 -0.15 0.04 0.02 0.04 -0.01 0.02 0.06 -0.02 19 6 0.05 0.17 -0.06 -0.01 -0.04 0.01 -0.01 -0.04 0.00 20 1 0.10 0.34 -0.10 -0.02 -0.09 0.02 -0.03 -0.11 0.02 21 1 -0.07 -0.24 0.06 0.04 0.10 -0.03 0.05 0.17 -0.05 22 8 0.02 0.04 -0.01 -0.00 0.02 -0.00 0.02 0.05 -0.01 23 6 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 24 1 0.00 -0.01 -0.01 -0.02 -0.03 0.01 -0.02 -0.09 0.02 25 1 0.04 -0.01 0.02 0.02 0.01 -0.02 0.08 0.00 -0.04 26 1 -0.01 -0.01 -0.01 -0.02 0.03 0.01 -0.03 0.06 0.02 27 1 0.04 0.18 -0.05 -0.04 -0.13 0.04 -0.08 -0.27 0.07 28 1 -0.04 -0.10 0.02 0.05 0.17 -0.05 0.10 0.38 -0.11 29 1 -0.02 -0.04 0.02 0.00 -0.00 -0.00 -0.01 -0.07 0.03 30 1 0.02 0.11 -0.03 0.02 0.05 -0.01 0.00 0.04 -0.03 31 8 0.04 -0.00 -0.01 0.01 0.04 0.00 0.02 -0.06 -0.00 32 1 -0.03 -0.15 -0.11 0.00 -0.04 -0.07 0.01 -0.00 0.06 33 1 0.06 -0.03 0.02 0.01 -0.02 0.02 0.04 -0.02 0.01 34 1 -0.01 -0.06 0.04 0.02 -0.01 0.04 -0.02 -0.00 0.08 35 8 -0.03 0.01 -0.04 0.01 -0.01 0.03 -0.02 0.02 -0.07 36 1 0.08 -0.16 0.70 -0.01 0.03 -0.12 0.05 -0.15 0.51 37 1 -0.02 -0.09 0.05 -0.04 -0.05 -0.01 -0.02 0.02 0.09 38 8 0.01 -0.07 0.02 -0.03 -0.11 -0.02 0.02 0.04 -0.03 39 1 0.03 0.03 0.09 0.17 0.57 0.69 -0.09 -0.23 -0.41 25 26 27 A A A Frequencies -- 450.6861 475.1130 505.4120 Red. masses -- 2.5277 4.0326 4.4078 Frc consts -- 0.3025 0.5363 0.6634 IR Inten -- 113.9019 10.5043 1.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.07 0.01 0.02 0.02 0.10 -0.07 -0.06 2 6 -0.02 0.09 0.05 -0.01 0.03 0.01 0.12 0.07 -0.13 3 6 -0.02 -0.04 0.01 -0.02 -0.00 0.01 -0.08 0.03 -0.04 4 8 0.06 -0.09 0.01 0.04 -0.03 -0.01 0.07 -0.13 0.03 5 6 0.01 -0.05 -0.01 0.06 -0.02 -0.02 -0.03 -0.07 0.02 6 6 0.04 0.03 0.04 0.04 -0.02 -0.01 -0.10 -0.01 0.09 7 1 0.11 0.08 0.01 0.07 -0.00 -0.02 -0.12 -0.05 0.10 8 8 0.02 0.01 -0.03 0.02 -0.02 -0.02 -0.12 0.10 -0.05 9 6 0.02 0.01 -0.03 -0.05 0.03 0.03 -0.01 -0.01 -0.00 10 8 -0.02 0.03 -0.01 0.02 -0.01 -0.03 0.08 0.00 -0.02 11 6 -0.04 -0.02 0.01 0.06 -0.00 0.02 0.04 -0.12 0.00 12 1 -0.06 -0.06 0.04 0.09 -0.10 0.07 0.04 -0.16 0.02 13 1 -0.06 0.00 0.04 0.04 0.08 0.10 -0.01 -0.10 0.04 14 6 0.02 -0.03 0.00 -0.08 0.05 0.07 -0.02 -0.06 0.02 15 6 0.00 -0.06 0.03 -0.06 -0.00 0.00 0.02 0.07 -0.02 16 6 0.04 0.04 0.02 -0.11 -0.00 -0.15 -0.00 -0.02 0.01 17 6 0.02 0.05 0.01 -0.05 -0.00 -0.12 -0.03 -0.11 0.03 18 6 0.02 0.00 0.01 -0.15 0.03 -0.08 0.00 -0.01 0.01 19 6 0.02 -0.03 0.00 -0.14 0.05 0.06 0.02 0.06 -0.02 20 1 0.01 -0.05 0.01 -0.20 0.06 0.13 0.07 0.21 -0.06 21 1 0.04 -0.04 0.03 -0.33 0.05 -0.12 0.05 0.13 -0.03 22 8 -0.03 -0.02 -0.02 0.11 0.00 0.15 0.01 0.03 -0.02 23 6 -0.05 0.01 -0.01 0.25 -0.06 0.06 -0.01 0.01 -0.00 24 1 -0.02 0.04 0.01 0.12 -0.07 -0.12 -0.00 -0.01 0.02 25 1 -0.10 0.02 -0.00 0.38 -0.09 0.05 0.01 -0.00 0.01 26 1 -0.05 0.00 -0.01 0.38 -0.10 0.06 -0.04 0.01 -0.01 27 1 0.03 0.04 0.02 -0.06 -0.05 -0.20 0.03 0.11 -0.02 28 1 -0.03 -0.11 0.04 0.05 -0.05 0.03 0.07 0.23 -0.07 29 1 0.03 0.01 -0.03 -0.14 0.05 0.02 -0.00 -0.01 -0.00 30 1 -0.02 -0.09 -0.04 0.07 -0.01 -0.01 -0.04 0.06 -0.11 31 8 -0.04 -0.11 -0.01 -0.04 -0.05 -0.01 -0.13 -0.02 -0.02 32 1 0.09 0.24 0.26 0.01 0.10 0.11 -0.03 0.23 0.17 33 1 0.00 -0.07 0.02 -0.02 -0.01 0.01 -0.14 0.08 -0.05 34 1 0.01 0.11 0.13 -0.00 0.05 0.02 0.06 0.13 -0.32 35 8 0.00 0.12 -0.10 0.01 0.03 -0.02 0.05 0.17 0.06 36 1 0.08 -0.08 0.54 0.01 -0.00 0.04 0.09 0.31 0.01 37 1 0.00 0.13 0.12 0.02 0.05 0.03 0.00 -0.21 -0.22 38 8 -0.03 -0.02 -0.08 -0.00 -0.01 -0.01 0.01 -0.02 0.12 39 1 0.09 0.43 0.32 0.04 0.14 0.15 -0.00 -0.24 0.07 28 29 30 A A A Frequencies -- 553.4551 562.1192 587.7422 Red. masses -- 5.3050 2.6462 5.7697 Frc consts -- 0.9574 0.4926 1.1743 IR Inten -- 22.0107 9.8103 22.7425 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 -0.02 -0.03 -0.01 -0.17 -0.02 0.02 2 6 -0.03 0.02 -0.04 0.03 0.01 -0.02 -0.04 0.06 0.01 3 6 -0.06 0.11 0.00 -0.00 0.00 -0.01 0.03 0.03 -0.07 4 8 0.19 0.03 -0.06 -0.01 -0.02 0.01 -0.07 0.06 -0.02 5 6 0.11 0.13 -0.06 -0.03 -0.02 0.01 0.13 -0.20 0.05 6 6 0.01 -0.02 -0.02 -0.08 -0.00 0.03 -0.05 -0.18 0.04 7 1 0.01 -0.01 -0.02 -0.08 -0.03 0.04 -0.10 -0.18 0.04 8 8 -0.00 -0.15 0.06 -0.05 0.02 -0.03 -0.01 -0.10 0.07 9 6 -0.12 -0.05 -0.01 0.02 0.00 0.02 -0.08 0.07 -0.06 10 8 -0.07 0.02 -0.00 0.04 -0.05 0.02 0.14 0.20 -0.07 11 6 0.04 0.24 -0.01 0.04 -0.09 -0.00 0.03 -0.15 -0.01 12 1 0.06 0.26 -0.01 0.04 -0.07 -0.01 -0.00 -0.19 0.01 13 1 0.09 0.25 -0.03 0.05 -0.09 -0.01 -0.23 -0.18 0.05 14 6 -0.06 0.10 -0.01 0.07 0.21 -0.07 -0.12 0.03 0.02 15 6 -0.06 0.00 -0.02 0.00 -0.02 -0.00 -0.10 0.02 -0.03 16 6 -0.01 -0.01 0.01 -0.01 -0.04 0.01 -0.06 0.02 -0.00 17 6 0.10 0.04 -0.01 0.05 0.21 -0.06 0.09 -0.03 0.00 18 6 0.04 0.00 0.09 -0.01 -0.04 -0.00 0.02 0.03 0.11 19 6 0.02 -0.00 0.04 -0.01 -0.02 -0.01 -0.01 0.02 0.06 20 1 0.04 -0.17 0.00 -0.11 -0.38 0.09 0.07 -0.02 -0.03 21 1 -0.03 -0.13 0.12 -0.11 -0.45 0.12 -0.05 0.06 0.09 22 8 0.05 -0.06 -0.12 -0.02 -0.03 0.03 0.09 -0.07 -0.15 23 6 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.08 0.02 0.15 -0.02 -0.01 -0.02 0.13 0.01 0.18 25 1 -0.15 0.04 -0.01 -0.01 0.01 -0.03 -0.14 0.04 0.01 26 1 -0.14 0.05 0.00 0.04 0.01 0.02 -0.14 0.04 0.00 27 1 -0.13 -0.10 0.14 -0.12 -0.46 0.13 -0.15 0.09 0.10 28 1 -0.07 -0.12 0.02 -0.11 -0.35 0.09 -0.07 0.03 -0.03 29 1 -0.18 -0.05 -0.00 0.01 -0.04 0.04 -0.19 0.09 -0.08 30 1 0.04 0.05 -0.14 -0.01 0.08 -0.03 0.20 -0.12 0.14 31 8 -0.15 -0.12 -0.01 0.00 0.01 -0.00 0.08 -0.00 0.01 32 1 -0.15 0.15 0.26 0.00 0.00 -0.01 -0.06 -0.09 0.01 33 1 -0.08 0.18 -0.01 -0.01 0.00 -0.01 0.02 0.02 -0.07 34 1 -0.06 0.07 -0.14 0.02 0.02 -0.03 0.02 0.07 0.15 35 8 0.01 -0.02 0.04 0.01 0.03 0.02 0.03 0.03 0.04 36 1 -0.02 -0.02 -0.10 0.03 0.06 0.04 0.02 -0.02 0.08 37 1 0.03 -0.14 0.01 -0.05 -0.09 -0.05 -0.15 -0.05 0.06 38 8 0.03 -0.09 0.10 0.01 0.01 0.01 0.03 0.11 -0.02 39 1 0.06 -0.07 0.20 -0.02 -0.05 -0.09 -0.03 0.16 -0.26 31 32 33 A A A Frequencies -- 606.7850 634.8805 655.0446 Red. masses -- 4.8886 5.4840 6.3618 Frc consts -- 1.0605 1.3024 1.6083 IR Inten -- 6.9722 14.4779 5.7082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 0.06 0.00 0.03 0.08 -0.06 -0.06 -0.05 2 6 -0.10 0.06 -0.03 -0.14 0.05 -0.02 0.08 -0.02 0.02 3 6 -0.00 0.16 -0.12 -0.00 0.14 -0.13 0.01 -0.06 0.09 4 8 0.12 0.11 -0.07 0.10 0.11 -0.05 -0.03 -0.05 0.02 5 6 0.02 -0.05 0.03 -0.03 -0.05 0.04 0.03 0.02 -0.02 6 6 -0.07 -0.08 0.05 0.04 0.01 0.02 -0.07 -0.06 -0.03 7 1 -0.08 -0.07 0.04 0.10 0.05 0.01 -0.11 -0.11 -0.02 8 8 -0.02 -0.05 0.03 0.02 0.17 -0.11 -0.01 -0.14 0.05 9 6 0.05 -0.00 -0.09 0.06 0.08 0.10 -0.01 -0.03 -0.06 10 8 0.00 0.10 -0.04 -0.02 -0.14 0.03 0.00 0.12 -0.07 11 6 -0.07 -0.00 -0.01 -0.00 -0.14 0.00 -0.01 0.11 -0.01 12 1 -0.09 0.13 -0.09 0.02 -0.01 -0.07 -0.01 0.04 0.03 13 1 -0.19 -0.15 -0.10 0.00 -0.25 -0.09 -0.07 0.16 0.05 14 6 0.14 -0.04 0.02 -0.06 -0.01 -0.06 0.03 -0.03 -0.07 15 6 0.12 -0.01 0.10 0.02 -0.07 -0.16 0.22 -0.11 -0.19 16 6 0.05 -0.01 -0.02 0.11 -0.01 0.05 0.30 -0.07 0.08 17 6 -0.11 0.02 -0.03 0.05 -0.01 0.07 -0.01 0.03 0.08 18 6 0.01 -0.05 -0.17 -0.09 0.08 0.16 -0.16 0.09 0.14 19 6 0.08 -0.03 -0.02 -0.19 0.02 -0.07 -0.25 0.04 -0.10 20 1 -0.02 0.05 0.09 -0.12 0.02 -0.14 -0.25 0.04 -0.11 21 1 0.05 -0.03 -0.16 -0.01 0.11 0.16 -0.06 0.06 0.17 22 8 -0.10 0.07 0.15 0.04 -0.02 -0.03 -0.04 0.04 0.09 23 6 -0.01 0.00 -0.01 0.03 -0.00 0.02 0.03 0.00 0.04 24 1 -0.16 -0.01 -0.21 0.07 0.01 0.08 -0.05 -0.00 -0.07 25 1 0.14 -0.04 -0.01 -0.02 0.01 0.03 0.10 -0.02 0.03 26 1 0.13 -0.05 -0.01 -0.02 0.01 0.02 0.10 -0.02 0.04 27 1 0.19 -0.08 -0.18 0.03 0.10 0.14 0.29 -0.07 0.09 28 1 0.14 0.00 0.10 -0.04 -0.02 -0.19 0.15 -0.11 -0.20 29 1 0.07 -0.00 -0.10 0.10 0.08 0.11 -0.05 -0.02 -0.08 30 1 -0.03 -0.09 -0.04 -0.05 -0.06 -0.02 0.03 0.01 0.00 31 8 0.00 -0.09 0.02 0.04 -0.07 0.02 -0.04 0.03 -0.01 32 1 -0.25 -0.04 0.24 -0.24 -0.07 0.22 0.12 0.05 -0.10 33 1 -0.03 0.25 -0.14 -0.01 0.25 -0.16 0.01 -0.13 0.11 34 1 -0.07 0.08 0.03 -0.12 0.03 0.04 0.08 0.02 0.01 35 8 0.01 -0.04 0.05 -0.02 -0.10 0.01 0.03 0.08 0.01 36 1 -0.04 -0.13 -0.03 -0.09 -0.24 -0.09 0.07 0.15 0.07 37 1 -0.10 -0.15 0.12 0.07 0.09 0.20 -0.11 -0.13 -0.12 38 8 0.04 -0.00 0.06 0.01 -0.04 0.04 0.00 0.04 -0.02 39 1 -0.00 0.04 -0.10 0.03 0.02 0.09 -0.03 0.02 -0.12 34 35 36 A A A Frequencies -- 708.0964 735.4359 788.1780 Red. masses -- 5.2167 4.5486 4.9718 Frc consts -- 1.5411 1.4495 1.8197 IR Inten -- 3.4146 0.9318 5.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.13 0.11 -0.02 0.01 0.04 -0.11 -0.05 0.01 2 6 -0.03 0.01 -0.14 -0.00 0.01 -0.06 -0.06 0.06 -0.03 3 6 -0.07 -0.06 -0.24 -0.04 -0.04 -0.10 -0.07 -0.09 -0.13 4 8 -0.11 -0.06 -0.01 -0.05 -0.05 0.00 -0.09 -0.10 -0.03 5 6 -0.02 0.01 0.02 -0.02 0.03 0.01 0.07 0.01 0.05 6 6 0.10 0.14 0.24 -0.02 0.03 0.10 0.02 -0.12 0.02 7 1 0.27 0.28 0.20 0.07 0.04 0.09 0.07 -0.29 0.08 8 8 -0.06 -0.08 0.03 -0.01 -0.06 -0.01 0.04 0.05 -0.06 9 6 -0.05 -0.13 -0.10 0.00 0.00 -0.01 -0.08 0.13 0.16 10 8 0.04 0.09 -0.03 0.01 -0.01 0.02 -0.06 -0.08 0.00 11 6 -0.01 0.06 -0.01 0.04 0.03 -0.01 0.10 0.17 0.02 12 1 -0.01 -0.08 0.08 0.05 -0.02 0.02 0.20 0.20 0.01 13 1 -0.00 0.18 0.10 0.10 0.08 0.02 0.15 0.18 0.01 14 6 -0.02 -0.07 0.02 0.08 0.29 -0.08 -0.10 -0.02 0.04 15 6 0.04 0.06 -0.01 -0.04 -0.14 0.04 0.03 -0.05 -0.15 16 6 0.02 -0.06 0.02 0.04 0.13 -0.04 0.01 -0.06 -0.09 17 6 0.02 0.09 -0.03 -0.08 -0.26 0.08 0.04 0.05 -0.01 18 6 -0.06 -0.03 0.04 0.04 0.14 -0.04 0.10 -0.05 0.02 19 6 -0.02 0.08 0.00 -0.04 -0.15 0.04 0.11 -0.01 0.03 20 1 -0.04 0.07 0.02 -0.10 -0.33 0.09 0.25 0.02 -0.12 21 1 -0.12 -0.17 0.08 0.11 0.37 -0.10 0.12 -0.02 0.02 22 8 0.01 -0.01 -0.00 0.01 0.03 -0.01 -0.08 0.04 0.11 23 6 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.08 0.01 -0.04 24 1 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.17 0.01 -0.17 25 1 0.01 0.00 0.00 0.02 -0.01 0.02 0.02 -0.01 -0.04 26 1 0.02 0.00 0.02 -0.02 -0.00 -0.01 0.03 -0.02 -0.03 27 1 -0.02 -0.23 0.06 0.12 0.40 -0.12 0.00 0.04 -0.09 28 1 0.04 0.04 -0.00 -0.09 -0.33 0.09 0.21 0.07 -0.16 29 1 -0.06 -0.15 -0.09 -0.04 -0.05 0.01 -0.18 0.18 0.15 30 1 -0.01 0.02 0.03 -0.01 0.11 -0.03 0.07 -0.03 0.08 31 8 0.12 0.04 0.01 0.05 0.02 0.00 0.09 0.02 0.00 32 1 -0.11 -0.10 0.04 -0.03 -0.03 0.01 -0.02 -0.06 0.01 33 1 -0.15 0.08 -0.28 -0.07 0.01 -0.11 -0.09 -0.14 -0.13 34 1 -0.06 -0.06 -0.14 0.00 0.01 -0.05 0.00 0.14 0.04 35 8 -0.04 -0.07 -0.03 -0.00 0.01 0.00 0.04 0.07 0.02 36 1 -0.05 -0.06 -0.06 0.01 0.03 0.01 0.03 0.03 0.01 37 1 0.12 0.08 0.12 -0.04 -0.08 0.02 -0.08 -0.06 0.08 38 8 0.01 -0.06 0.04 0.01 -0.02 0.02 0.03 -0.00 0.04 39 1 0.05 -0.08 0.17 0.00 -0.01 -0.02 -0.00 0.08 -0.07 37 38 39 A A A Frequencies -- 792.0809 813.0272 823.6805 Red. masses -- 5.0055 4.5225 1.3334 Frc consts -- 1.8503 1.7613 0.5330 IR Inten -- 40.5620 57.2875 16.3391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.09 0.00 0.06 0.01 -0.03 0.01 0.01 0.00 2 6 -0.06 0.07 -0.03 -0.15 0.11 -0.01 0.01 -0.00 -0.00 3 6 -0.05 -0.04 -0.10 -0.01 0.09 0.02 0.00 0.01 0.01 4 8 -0.03 -0.11 0.04 -0.00 -0.07 0.24 0.00 0.00 0.01 5 6 -0.17 0.09 0.03 -0.13 0.04 -0.11 -0.01 0.01 -0.01 6 6 -0.07 -0.06 -0.06 -0.04 0.04 -0.24 -0.00 0.01 0.00 7 1 -0.01 -0.20 -0.02 -0.10 0.17 -0.29 0.00 0.03 -0.01 8 8 0.14 -0.02 -0.02 0.04 -0.06 0.06 -0.00 -0.02 0.00 9 6 0.17 0.02 -0.02 -0.04 -0.03 0.02 0.00 0.00 -0.01 10 8 0.01 -0.03 0.00 0.06 0.06 -0.01 0.00 0.00 0.01 11 6 0.01 0.13 0.01 -0.03 -0.08 -0.08 -0.00 -0.02 -0.01 12 1 0.07 0.19 -0.02 -0.09 -0.37 0.09 -0.01 -0.05 0.01 13 1 0.17 0.13 -0.04 0.04 0.18 0.12 0.01 0.00 0.01 14 6 0.08 -0.08 -0.02 -0.04 0.01 0.01 0.01 0.03 -0.01 15 6 -0.06 0.06 0.15 0.01 -0.01 -0.08 -0.02 -0.07 0.01 16 6 -0.06 0.02 0.12 0.00 0.00 -0.06 -0.03 -0.11 0.03 17 6 -0.01 0.06 -0.01 0.01 -0.02 0.00 0.02 0.05 -0.02 18 6 -0.09 -0.01 -0.04 0.03 0.01 0.04 0.01 0.04 -0.00 19 6 -0.11 0.01 -0.08 0.04 0.00 0.04 0.01 0.03 -0.00 20 1 -0.18 0.20 0.01 0.08 -0.06 -0.00 -0.05 -0.20 0.05 21 1 -0.04 0.03 -0.05 -0.01 0.00 0.03 -0.09 -0.27 0.08 22 8 0.08 -0.07 -0.12 -0.03 0.03 0.04 -0.01 -0.01 0.01 23 6 0.08 -0.01 0.04 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 24 1 0.20 0.00 0.19 -0.07 -0.00 -0.07 0.00 0.04 -0.02 25 1 -0.04 0.02 0.04 0.01 -0.01 -0.02 -0.01 -0.00 0.01 26 1 -0.03 0.02 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 27 1 -0.01 0.11 0.08 -0.06 -0.10 -0.01 0.20 0.71 -0.21 28 1 -0.19 0.25 0.07 0.05 -0.13 -0.04 0.14 0.45 -0.14 29 1 0.29 0.02 -0.03 -0.10 0.00 0.00 -0.01 -0.01 -0.00 30 1 -0.21 0.06 -0.03 -0.05 0.13 0.03 0.00 0.03 -0.01 31 8 0.08 0.00 0.00 0.14 -0.04 -0.02 -0.00 -0.00 -0.00 32 1 -0.05 -0.04 0.06 -0.06 -0.06 0.09 -0.00 0.00 0.00 33 1 -0.03 -0.03 -0.11 0.17 0.25 -0.03 0.01 0.03 0.00 34 1 -0.00 0.17 0.03 -0.15 0.20 -0.09 0.00 -0.01 -0.01 35 8 0.05 0.08 0.03 0.03 0.02 0.02 -0.00 -0.01 -0.00 36 1 0.03 0.03 0.01 -0.06 -0.17 -0.09 -0.00 0.00 -0.00 37 1 -0.14 -0.18 0.06 0.14 0.07 0.12 0.00 -0.01 -0.00 38 8 0.03 -0.02 0.05 0.02 -0.05 0.05 -0.00 -0.00 -0.00 39 1 -0.01 0.07 -0.12 0.04 -0.12 0.15 -0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 847.9408 858.7641 881.7718 Red. masses -- 1.7742 4.1503 2.7940 Frc consts -- 0.7516 1.8033 1.2799 IR Inten -- 51.3751 2.7938 7.0364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.05 0.01 -0.03 0.15 0.02 -0.10 2 6 0.04 -0.03 -0.02 -0.08 0.06 -0.01 -0.12 0.09 0.07 3 6 0.01 0.02 -0.00 -0.03 0.00 0.03 -0.04 -0.06 0.05 4 8 0.01 0.01 0.01 -0.06 -0.02 0.05 0.02 0.01 -0.11 5 6 -0.04 0.03 -0.02 0.24 -0.07 -0.05 -0.10 -0.00 0.11 6 6 -0.01 0.03 0.04 0.02 -0.00 -0.05 -0.01 -0.07 -0.02 7 1 0.05 0.06 0.02 -0.12 0.06 -0.06 -0.16 -0.26 0.05 8 8 0.03 -0.05 -0.01 -0.12 0.06 0.01 -0.06 0.02 0.04 9 6 0.03 0.02 -0.02 -0.13 0.02 0.06 0.00 -0.06 -0.07 10 8 0.01 0.00 0.01 -0.09 -0.01 0.03 0.06 0.00 -0.02 11 6 -0.01 -0.04 -0.02 0.04 0.01 -0.02 0.03 0.04 0.08 12 1 -0.02 -0.09 0.01 -0.05 -0.08 0.04 0.16 0.34 -0.10 13 1 0.04 0.01 0.02 -0.05 0.05 0.04 -0.04 -0.22 -0.12 14 6 0.01 0.07 -0.02 0.04 0.07 -0.02 0.02 0.06 -0.02 15 6 -0.01 -0.03 -0.03 0.02 0.01 0.13 -0.00 -0.01 -0.01 16 6 -0.03 -0.04 -0.02 0.08 -0.02 0.14 -0.02 -0.03 -0.02 17 6 0.04 0.11 -0.03 -0.01 0.08 -0.00 0.01 0.03 -0.01 18 6 -0.03 -0.10 0.07 -0.03 -0.10 -0.14 -0.02 -0.02 0.05 19 6 -0.01 -0.08 0.06 -0.07 -0.07 -0.12 0.00 -0.02 0.04 20 1 0.19 0.53 -0.13 -0.04 0.28 -0.15 0.04 0.10 0.01 21 1 0.17 0.68 -0.16 0.25 0.32 -0.23 0.01 0.24 -0.03 22 8 -0.02 -0.02 0.02 0.02 -0.04 -0.05 -0.01 -0.00 0.01 23 6 -0.01 -0.00 -0.00 0.03 -0.01 0.02 -0.00 0.00 -0.00 24 1 -0.02 0.01 -0.03 0.09 0.01 0.09 -0.01 0.01 -0.02 25 1 -0.00 -0.00 -0.00 -0.02 0.01 0.02 0.01 -0.00 0.00 26 1 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.00 27 1 -0.00 0.12 -0.05 0.21 0.15 0.02 0.03 0.15 -0.06 28 1 0.05 0.09 -0.06 -0.05 0.11 0.10 0.01 -0.03 -0.01 29 1 0.01 -0.01 -0.01 -0.22 0.03 0.06 0.05 -0.08 -0.07 30 1 -0.03 0.09 -0.06 0.33 -0.00 0.10 -0.17 -0.13 0.03 31 8 -0.03 0.01 0.00 0.09 -0.02 -0.02 0.06 -0.03 -0.01 32 1 -0.01 0.02 0.00 0.04 -0.05 -0.02 0.08 -0.03 -0.02 33 1 -0.01 0.06 -0.01 0.05 0.01 0.03 0.02 -0.32 0.11 34 1 0.04 -0.06 0.01 -0.10 0.12 -0.10 -0.17 0.17 -0.09 35 8 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.01 36 1 0.02 0.05 0.02 -0.04 -0.10 -0.05 -0.09 -0.21 -0.11 37 1 -0.05 -0.05 -0.02 0.09 0.05 0.02 0.22 0.17 -0.00 38 8 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.03 -0.01 39 1 -0.01 0.02 -0.05 0.03 -0.07 0.11 0.04 -0.14 0.20 43 44 45 A A A Frequencies -- 908.9963 914.6210 938.6730 Red. masses -- 3.6747 2.6696 1.3573 Frc consts -- 1.7889 1.3158 0.7046 IR Inten -- 21.8232 8.6692 3.7920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.00 0.01 -0.06 -0.07 0.02 0.01 0.00 2 6 -0.02 0.01 -0.04 -0.08 0.08 -0.02 0.00 -0.00 0.00 3 6 -0.03 -0.02 0.01 -0.02 0.02 0.15 -0.01 -0.01 -0.01 4 8 -0.05 -0.03 0.04 -0.01 0.02 -0.05 0.00 -0.00 0.00 5 6 0.21 -0.05 -0.02 0.04 0.08 -0.07 -0.01 0.00 0.01 6 6 -0.03 0.09 -0.08 -0.00 -0.02 0.20 -0.01 0.00 -0.03 7 1 -0.13 0.28 -0.14 0.07 -0.26 0.28 -0.02 0.03 -0.03 8 8 -0.04 0.08 0.01 0.06 -0.02 -0.05 -0.02 -0.02 0.01 9 6 0.12 -0.08 -0.19 0.03 0.02 -0.02 -0.01 0.03 -0.02 10 8 -0.11 -0.03 0.06 -0.07 0.01 0.04 0.00 -0.00 0.01 11 6 0.02 0.02 0.08 -0.03 -0.07 -0.08 0.02 -0.01 0.02 12 1 -0.13 0.27 -0.06 -0.17 -0.30 0.07 0.03 0.06 -0.02 13 1 -0.04 -0.24 -0.13 0.06 0.15 0.08 0.01 -0.07 -0.03 14 6 0.05 -0.02 -0.04 0.00 -0.04 0.00 0.00 0.03 -0.01 15 6 -0.00 -0.01 -0.03 -0.01 -0.02 -0.00 -0.03 -0.12 0.04 16 6 -0.07 -0.01 -0.08 -0.01 0.02 -0.02 0.03 0.08 -0.02 17 6 0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 18 6 -0.03 0.05 0.14 0.00 0.02 0.02 -0.00 -0.00 -0.01 19 6 0.03 0.03 0.12 0.01 0.01 0.02 0.00 0.00 -0.00 20 1 0.02 0.03 0.14 0.00 0.01 0.02 0.01 0.02 -0.01 21 1 -0.20 0.10 0.10 -0.06 -0.09 0.05 -0.01 -0.03 0.00 22 8 -0.01 0.01 0.01 -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 -0.03 -0.00 -0.03 -0.01 -0.01 -0.00 -0.00 -0.02 0.01 25 1 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 26 1 0.02 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 27 1 -0.08 0.02 -0.07 -0.06 -0.14 0.03 -0.13 -0.49 0.14 28 1 0.01 -0.03 -0.03 0.04 0.12 -0.04 0.23 0.76 -0.21 29 1 0.45 -0.13 -0.18 0.08 0.00 -0.02 -0.03 0.01 -0.01 30 1 0.27 -0.03 0.09 0.09 0.36 -0.22 0.00 0.01 0.02 31 8 0.04 -0.00 -0.01 0.08 -0.04 -0.03 -0.00 0.00 0.00 32 1 0.03 -0.03 -0.03 0.15 -0.03 -0.07 -0.01 0.00 0.00 33 1 -0.01 0.03 -0.01 0.07 -0.14 0.18 -0.01 -0.00 -0.02 34 1 -0.01 0.07 -0.07 -0.15 0.19 -0.26 0.00 -0.01 0.01 35 8 0.01 0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 36 1 0.01 0.03 0.01 -0.07 -0.16 -0.05 0.00 0.01 -0.00 37 1 -0.10 -0.14 -0.01 -0.06 -0.17 -0.15 0.02 0.03 0.02 38 8 0.01 -0.03 0.03 -0.01 0.03 -0.00 0.00 -0.00 0.00 39 1 -0.01 0.03 -0.06 -0.00 0.01 0.03 0.00 -0.02 0.01 46 47 48 A A A Frequencies -- 967.8442 975.2231 992.0163 Red. masses -- 1.3942 2.5798 2.2974 Frc consts -- 0.7695 1.4456 1.3321 IR Inten -- 1.8072 6.2043 24.7946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.02 0.04 0.00 -0.03 -0.00 0.05 2 6 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 0.04 -0.10 3 6 -0.01 -0.02 -0.02 -0.03 -0.06 -0.07 -0.09 -0.04 0.12 4 8 0.01 -0.00 -0.00 0.02 -0.00 -0.02 0.02 0.03 -0.03 5 6 -0.00 0.03 0.01 0.00 0.13 0.05 -0.01 -0.03 0.02 6 6 -0.02 0.01 -0.02 -0.06 0.01 -0.05 -0.04 0.12 -0.02 7 1 -0.01 0.01 -0.02 0.01 -0.09 -0.02 0.11 0.48 -0.15 8 8 0.01 -0.02 0.00 0.07 -0.04 0.01 0.03 -0.08 -0.03 9 6 -0.02 0.04 -0.03 -0.07 0.08 -0.09 0.02 0.07 0.09 10 8 -0.02 0.00 0.02 -0.09 0.04 0.06 0.04 0.00 -0.06 11 6 0.03 -0.04 0.02 0.10 -0.15 0.05 -0.02 -0.01 0.10 12 1 0.02 0.05 -0.03 0.03 0.09 -0.08 0.09 0.26 -0.07 13 1 0.01 -0.12 -0.04 -0.02 -0.38 -0.10 -0.19 -0.29 -0.07 14 6 -0.01 0.01 0.00 -0.05 -0.05 0.02 -0.02 -0.01 0.03 15 6 0.01 0.02 -0.00 0.02 0.03 0.00 -0.00 0.01 -0.01 16 6 0.01 -0.01 0.01 0.04 -0.01 0.03 0.00 -0.00 0.01 17 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 18 6 0.03 0.09 -0.04 -0.01 -0.05 -0.02 0.01 -0.02 -0.03 19 6 -0.03 -0.11 0.03 0.02 0.06 -0.02 -0.01 0.00 -0.03 20 1 0.20 0.69 -0.19 -0.10 -0.38 0.09 -0.02 -0.07 -0.03 21 1 -0.16 -0.56 0.15 0.07 0.23 -0.10 0.08 -0.00 -0.02 22 8 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 -0.01 -0.00 -0.01 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 -0.01 0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 27 1 0.02 0.02 -0.00 0.08 0.04 -0.01 -0.01 0.03 0.03 28 1 -0.02 -0.08 0.03 -0.03 -0.15 0.06 -0.01 -0.05 0.01 29 1 -0.04 0.04 -0.03 -0.12 0.13 -0.11 -0.14 0.09 0.07 30 1 0.03 0.12 -0.00 0.15 0.56 -0.04 -0.04 -0.11 0.04 31 8 -0.00 0.00 0.00 -0.01 0.01 0.01 0.06 -0.03 -0.03 32 1 -0.00 0.00 0.00 -0.04 0.00 0.02 0.21 -0.02 -0.12 33 1 -0.02 -0.02 -0.02 -0.06 -0.06 -0.07 -0.09 -0.08 0.13 34 1 0.01 -0.00 0.01 0.03 -0.04 0.10 -0.06 0.19 -0.36 35 8 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.03 0.01 36 1 0.00 0.01 -0.00 0.01 0.03 -0.01 -0.01 0.03 -0.01 37 1 0.02 0.02 0.02 0.05 0.07 0.05 -0.14 -0.24 -0.09 38 8 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.00 -0.01 0.01 39 1 0.00 -0.02 0.01 0.02 -0.06 0.04 -0.02 0.03 -0.06 49 50 51 A A A Frequencies -- 1014.2671 1030.1767 1044.2827 Red. masses -- 4.8297 3.1733 3.6198 Frc consts -- 2.9274 1.9842 2.3258 IR Inten -- 149.0413 34.9359 75.3845 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 0.04 0.04 -0.02 0.04 0.07 -0.06 2 6 0.03 0.01 -0.03 -0.00 -0.00 0.02 -0.03 -0.01 0.04 3 6 -0.02 0.04 0.06 -0.00 -0.02 -0.03 0.01 -0.06 -0.07 4 8 -0.00 0.00 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.08 -0.07 -0.09 0.04 0.03 0.01 0.11 0.08 0.02 6 6 0.11 -0.09 0.02 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 7 1 -0.01 0.03 -0.01 -0.09 -0.09 0.02 -0.17 -0.19 0.06 8 8 -0.17 -0.10 0.02 -0.08 -0.07 -0.01 -0.14 -0.13 -0.03 9 6 0.04 0.35 -0.23 0.08 0.09 0.06 0.20 0.12 0.14 10 8 0.05 -0.12 0.15 -0.01 0.00 -0.02 0.01 -0.01 -0.07 11 6 0.02 0.06 -0.01 -0.04 -0.01 0.00 -0.13 0.00 0.01 12 1 0.06 0.02 0.00 -0.04 -0.02 0.01 -0.13 -0.07 0.04 13 1 0.59 0.14 -0.11 -0.10 -0.01 0.02 -0.30 0.01 0.07 14 6 -0.04 -0.06 0.01 0.05 -0.03 0.00 0.03 -0.02 0.00 15 6 0.02 0.03 -0.01 0.04 0.04 0.16 -0.03 -0.02 -0.12 16 6 0.03 -0.01 0.02 -0.11 -0.02 -0.18 -0.02 0.03 0.07 17 6 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 18 6 -0.01 -0.00 -0.01 0.05 0.04 0.19 -0.02 -0.02 -0.07 19 6 0.02 0.03 0.02 -0.09 -0.02 -0.17 0.05 0.01 0.09 20 1 -0.02 -0.14 0.05 0.05 -0.13 -0.34 -0.08 0.06 0.25 21 1 -0.06 0.06 -0.04 0.43 -0.04 0.29 -0.20 0.04 -0.12 22 8 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.02 23 6 0.01 0.00 0.01 -0.02 0.00 -0.00 0.02 -0.01 0.01 24 1 -0.00 0.00 -0.00 -0.03 0.00 -0.03 0.04 -0.00 0.03 25 1 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 26 1 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.00 27 1 0.06 0.03 -0.00 0.07 -0.12 -0.39 -0.19 0.14 0.26 28 1 -0.07 -0.17 0.05 0.30 -0.06 0.23 -0.20 -0.03 -0.15 29 1 -0.00 0.17 -0.15 0.01 0.05 0.07 0.24 0.00 0.16 30 1 -0.15 -0.28 -0.04 0.09 0.15 -0.01 0.19 0.29 0.02 31 8 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.01 0.02 32 1 0.04 0.00 -0.01 -0.03 -0.00 0.01 -0.04 -0.00 0.01 33 1 0.00 0.14 0.04 -0.00 -0.01 -0.03 0.01 -0.06 -0.07 34 1 0.00 0.05 -0.13 0.00 -0.03 0.05 -0.01 -0.08 0.12 35 8 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 36 1 0.00 0.05 -0.00 -0.00 -0.01 -0.01 -0.02 -0.06 -0.03 37 1 0.02 0.09 0.01 0.06 0.08 0.02 0.09 0.13 0.01 38 8 -0.00 0.01 -0.01 0.01 -0.02 0.01 0.02 -0.04 0.03 39 1 -0.02 0.04 -0.08 0.01 -0.05 0.03 0.03 -0.09 0.05 52 53 54 A A A Frequencies -- 1058.8426 1071.3775 1078.7522 Red. masses -- 3.9608 3.9426 6.0374 Frc consts -- 2.6164 2.6664 4.1395 IR Inten -- 36.0540 51.1407 74.9306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.02 -0.03 -0.06 -0.02 -0.12 0.01 -0.01 -0.00 2 6 -0.00 -0.04 -0.08 -0.18 0.05 -0.08 0.01 -0.02 0.03 3 6 -0.11 -0.12 0.04 0.32 -0.02 -0.02 -0.05 -0.00 -0.01 4 8 0.09 0.07 -0.05 -0.06 -0.05 -0.04 0.01 0.01 0.01 5 6 -0.02 0.14 0.11 0.00 0.00 0.07 0.01 0.01 -0.01 6 6 0.22 0.00 -0.10 0.05 0.13 0.02 -0.00 -0.01 0.00 7 1 0.25 -0.17 -0.02 0.12 0.31 -0.05 -0.04 -0.06 0.02 8 8 -0.08 0.07 0.07 0.00 -0.04 -0.00 -0.01 0.00 0.00 9 6 -0.05 -0.04 -0.05 -0.02 0.05 -0.04 0.03 -0.01 -0.02 10 8 0.07 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 0.00 11 6 -0.11 -0.08 -0.08 0.00 -0.02 0.01 -0.03 0.01 0.00 12 1 -0.03 -0.34 0.07 0.04 -0.01 -0.00 -0.04 -0.00 0.01 13 1 -0.04 0.16 0.11 0.07 -0.03 -0.01 -0.01 0.01 -0.00 14 6 -0.00 0.02 -0.01 -0.03 -0.00 0.02 0.00 0.00 0.00 15 6 0.00 -0.00 0.02 -0.00 0.01 0.02 -0.04 0.03 0.07 16 6 0.01 -0.00 -0.01 0.02 -0.00 0.00 0.01 0.00 0.03 17 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.22 -0.08 -0.04 18 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.06 19 6 -0.00 -0.01 -0.00 -0.02 0.00 -0.02 -0.13 0.03 -0.04 20 1 0.02 0.01 -0.03 0.00 -0.02 -0.05 -0.27 0.10 0.12 21 1 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.32 0.06 -0.15 22 8 -0.00 0.00 -0.00 0.02 0.00 0.02 0.28 -0.01 0.26 23 6 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.32 0.02 -0.26 24 1 -0.01 0.00 -0.00 -0.02 0.00 -0.02 -0.23 0.02 -0.16 25 1 0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.25 -0.00 -0.19 26 1 0.01 -0.00 0.00 -0.02 0.00 -0.02 -0.23 0.04 -0.20 27 1 0.04 -0.03 -0.04 0.02 -0.00 -0.00 -0.12 0.09 0.18 28 1 0.03 0.03 0.01 0.02 -0.02 0.03 -0.10 0.05 0.06 29 1 -0.05 -0.11 -0.01 -0.12 0.04 -0.03 0.08 -0.03 -0.02 30 1 0.05 0.05 0.35 -0.08 -0.20 0.04 0.03 0.03 -0.00 31 8 0.02 -0.01 -0.00 -0.14 0.02 0.09 0.02 -0.00 -0.01 32 1 0.24 -0.01 -0.15 0.15 0.00 -0.14 -0.05 0.00 0.04 33 1 -0.18 -0.16 0.05 0.31 -0.19 0.02 -0.04 0.03 -0.01 34 1 0.03 0.10 -0.11 -0.22 -0.18 -0.03 0.02 -0.01 0.04 35 8 0.02 0.04 0.02 0.06 0.06 0.02 0.00 0.00 -0.00 36 1 0.05 0.11 0.00 -0.12 -0.42 -0.05 0.01 0.04 -0.00 37 1 -0.13 0.20 -0.02 -0.12 -0.24 -0.18 0.02 0.02 0.01 38 8 0.06 -0.08 0.07 0.03 -0.04 0.05 -0.00 0.01 -0.01 39 1 -0.02 0.24 -0.24 0.03 -0.03 0.03 -0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 1102.6275 1116.6514 1126.2922 Red. masses -- 2.8404 3.3196 3.2483 Frc consts -- 2.0347 2.4388 2.4278 IR Inten -- 137.3418 288.3811 121.1217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.03 -0.01 -0.08 -0.01 -0.05 -0.02 -0.10 2 6 0.05 0.07 -0.14 0.14 0.20 0.07 0.02 -0.06 0.09 3 6 0.11 0.07 0.09 0.07 0.09 -0.03 -0.02 0.16 0.03 4 8 -0.06 -0.06 -0.02 -0.03 -0.11 -0.06 -0.08 -0.12 -0.03 5 6 -0.02 -0.00 -0.05 0.01 0.06 0.14 0.04 0.09 -0.06 6 6 -0.03 -0.11 -0.01 0.06 0.04 -0.08 0.10 0.04 0.03 7 1 -0.07 -0.27 0.04 0.09 0.05 -0.08 0.13 -0.11 0.09 8 8 -0.00 0.02 0.01 -0.05 -0.01 0.02 0.01 0.02 0.02 9 6 0.01 -0.04 0.03 0.03 0.01 0.01 -0.05 0.00 -0.04 10 8 -0.03 0.03 -0.03 -0.03 0.03 0.01 0.13 -0.07 -0.03 11 6 0.05 0.00 0.05 0.02 -0.04 -0.06 -0.14 0.00 0.16 12 1 -0.01 0.17 -0.04 0.10 -0.15 0.02 -0.22 0.26 -0.01 13 1 -0.04 -0.14 -0.05 -0.02 0.10 0.08 -0.17 -0.34 -0.11 14 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.03 0.02 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 0.00 17 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 20 1 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.07 -0.03 -0.10 21 1 -0.04 0.01 -0.01 -0.06 0.01 -0.01 0.05 -0.01 -0.01 22 8 0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 23 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 24 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 25 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 26 1 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 27 1 -0.02 0.01 0.02 -0.02 0.01 0.02 0.06 -0.03 -0.03 28 1 -0.01 0.02 -0.01 -0.01 -0.00 0.00 0.03 0.00 0.01 29 1 0.06 0.00 0.00 0.04 -0.02 0.02 -0.19 -0.01 -0.03 30 1 -0.07 0.11 -0.27 0.04 0.00 0.24 0.00 0.22 -0.28 31 8 -0.03 -0.01 0.01 -0.00 0.01 -0.01 0.05 0.00 -0.05 32 1 0.28 0.01 -0.19 -0.29 0.02 0.21 -0.35 0.01 0.25 33 1 0.01 0.15 0.07 0.15 -0.31 0.06 0.05 0.15 0.02 34 1 0.07 0.14 -0.12 0.19 0.47 0.00 0.04 -0.10 0.18 35 8 -0.05 -0.07 0.01 -0.12 -0.16 -0.02 0.01 0.01 -0.01 36 1 0.03 0.11 0.06 0.06 0.27 0.12 0.02 0.04 0.01 37 1 0.05 0.59 0.09 -0.07 -0.24 -0.08 -0.09 0.02 -0.19 38 8 0.06 -0.10 0.06 -0.01 0.02 -0.01 0.02 -0.03 0.02 39 1 0.00 0.16 -0.18 0.01 -0.04 0.07 -0.00 0.08 -0.07 58 59 60 A A A Frequencies -- 1134.4353 1144.5412 1149.2670 Red. masses -- 3.7598 1.4830 2.9899 Frc consts -- 2.8508 1.1446 2.3267 IR Inten -- 138.4785 6.6008 24.2547 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.17 0.22 -0.02 0.01 -0.03 -0.02 0.03 -0.05 2 6 -0.06 -0.07 -0.13 -0.00 -0.04 0.02 -0.03 -0.14 0.05 3 6 0.08 0.06 0.04 -0.02 0.05 0.02 -0.05 0.15 0.07 4 8 -0.04 -0.08 -0.05 -0.01 -0.02 -0.02 -0.02 -0.06 -0.08 5 6 -0.01 0.11 0.02 -0.02 -0.01 0.02 -0.05 -0.03 0.08 6 6 0.11 -0.10 -0.07 0.02 0.02 0.00 0.03 0.05 0.00 7 1 0.34 0.07 -0.11 0.03 0.03 0.00 0.06 0.11 -0.01 8 8 -0.09 0.02 0.05 -0.02 -0.01 0.01 -0.05 -0.05 -0.00 9 6 0.03 -0.01 0.04 0.01 -0.01 -0.01 0.06 0.01 0.08 10 8 -0.02 0.03 -0.03 -0.04 0.03 0.01 -0.11 0.09 -0.01 11 6 -0.00 -0.03 0.04 0.05 -0.02 -0.02 0.14 -0.04 -0.06 12 1 -0.02 0.08 -0.03 0.08 -0.01 -0.02 0.26 -0.05 -0.04 13 1 -0.13 -0.12 -0.00 0.08 0.01 -0.01 0.07 0.06 0.04 14 6 0.02 0.00 -0.01 0.03 -0.00 0.03 0.00 -0.02 -0.03 15 6 0.01 -0.01 -0.01 0.05 -0.03 -0.06 -0.02 0.02 0.03 16 6 -0.02 0.00 -0.00 -0.08 0.02 -0.01 0.03 -0.01 0.01 17 6 0.01 -0.00 0.00 -0.00 0.01 0.04 0.01 -0.01 -0.03 18 6 0.00 -0.00 0.00 0.04 -0.02 -0.04 -0.03 0.02 0.03 19 6 -0.00 0.00 0.00 -0.06 0.02 0.01 0.04 -0.01 -0.01 20 1 -0.04 0.04 0.05 -0.36 0.19 0.35 0.23 -0.12 -0.21 21 1 0.01 -0.00 0.00 0.52 -0.13 0.08 -0.41 0.10 -0.06 22 8 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 -0.01 -0.02 -0.01 0.01 0.01 24 1 0.01 -0.00 0.00 0.08 -0.00 0.07 -0.05 0.00 -0.05 25 1 -0.01 0.00 -0.00 -0.06 0.01 -0.00 0.03 -0.00 -0.00 26 1 -0.01 0.00 -0.00 -0.05 0.03 -0.01 0.03 -0.02 0.00 27 1 -0.06 0.03 0.04 -0.30 0.16 0.23 0.14 -0.07 -0.10 28 1 0.02 -0.00 -0.01 0.34 -0.10 0.01 -0.23 0.06 -0.01 29 1 0.06 -0.02 0.03 -0.03 0.01 -0.02 0.10 0.01 0.07 30 1 0.06 0.39 -0.10 -0.04 -0.09 0.04 -0.10 -0.20 0.11 31 8 -0.01 -0.01 0.00 0.02 -0.00 -0.02 0.06 -0.01 -0.05 32 1 0.15 -0.01 -0.10 -0.07 0.00 0.05 -0.15 -0.00 0.12 33 1 -0.06 0.22 -0.01 -0.03 0.03 0.03 -0.15 0.12 0.08 34 1 -0.11 -0.12 -0.24 -0.02 -0.08 0.02 -0.10 -0.31 0.00 35 8 0.05 0.05 0.02 0.01 0.02 -0.00 0.05 0.06 -0.00 36 1 0.04 0.02 0.01 -0.00 -0.02 -0.01 -0.01 -0.09 -0.04 37 1 0.18 -0.08 0.45 -0.03 0.05 -0.08 -0.06 0.11 -0.17 38 8 -0.08 0.13 -0.10 0.01 -0.02 0.01 0.02 -0.03 0.02 39 1 -0.04 -0.01 0.09 -0.01 0.05 -0.05 -0.02 0.11 -0.12 61 62 63 A A A Frequencies -- 1185.0557 1190.3853 1207.5410 Red. masses -- 1.2708 2.8587 1.1568 Frc consts -- 1.0515 2.3866 0.9938 IR Inten -- 0.7750 92.5259 54.6112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.03 0.06 0.04 -0.00 -0.00 -0.01 2 6 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.00 0.01 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.11 0.06 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 -0.03 -0.08 -0.10 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.08 0.02 0.17 0.00 0.00 0.01 6 6 0.00 -0.00 0.00 -0.16 0.04 -0.03 -0.01 0.01 -0.00 7 1 0.00 0.00 -0.00 -0.29 -0.07 0.01 -0.04 -0.03 0.01 8 8 -0.00 -0.00 0.00 0.08 -0.01 -0.02 0.01 0.00 -0.00 9 6 0.00 0.00 0.00 -0.04 0.04 -0.07 0.01 -0.01 -0.02 10 8 -0.00 0.00 -0.00 0.07 -0.07 0.06 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.10 0.04 -0.08 -0.01 0.00 -0.00 12 1 -0.00 0.00 -0.00 0.06 -0.23 0.07 -0.02 -0.01 0.00 13 1 0.00 -0.00 -0.00 -0.14 0.24 0.12 0.02 0.01 -0.00 14 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.01 0.02 15 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.05 -0.01 0.02 16 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.04 0.02 0.03 17 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 0.01 18 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.00 -0.02 19 6 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.05 20 1 0.00 0.00 -0.00 -0.07 0.04 0.08 0.24 -0.15 -0.32 21 1 0.00 0.01 -0.00 0.14 -0.03 0.03 -0.37 0.08 -0.11 22 8 0.02 0.06 -0.02 0.01 -0.00 -0.00 -0.03 0.01 0.01 23 6 -0.04 -0.13 0.04 -0.01 -0.00 -0.00 0.03 -0.01 -0.01 24 1 0.07 0.25 -0.07 0.00 0.00 0.00 0.08 -0.01 0.07 25 1 -0.43 0.18 -0.49 0.00 -0.00 -0.00 -0.08 0.01 0.01 26 1 0.52 0.15 0.39 0.02 0.00 0.01 -0.08 0.04 -0.00 27 1 0.00 0.02 -0.00 0.07 -0.04 -0.07 -0.30 0.18 0.32 28 1 -0.00 -0.00 0.00 -0.06 0.00 -0.01 0.55 -0.12 0.13 29 1 0.00 0.00 -0.00 -0.02 0.01 -0.05 0.03 -0.02 -0.01 30 1 -0.00 0.00 -0.00 0.06 -0.10 0.21 -0.01 -0.03 0.01 31 8 -0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 -0.01 0.00 32 1 -0.00 0.00 0.00 0.27 -0.01 -0.18 0.10 -0.00 -0.07 33 1 0.00 -0.00 -0.00 -0.33 0.26 0.02 -0.08 0.08 -0.02 34 1 -0.00 0.00 -0.00 0.05 -0.13 0.15 0.04 -0.01 0.09 35 8 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 0.00 0.00 37 1 -0.00 -0.00 -0.00 0.13 -0.01 0.29 0.02 -0.04 0.05 38 8 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.04 -0.18 0.17 0.01 -0.05 0.04 64 65 66 A A A Frequencies -- 1215.7641 1218.4960 1245.6175 Red. masses -- 1.2946 1.3898 2.0173 Frc consts -- 1.1275 1.2157 1.8441 IR Inten -- 68.0156 3.9128 17.5706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.07 -0.00 -0.00 -0.01 0.01 0.01 0.01 2 6 0.02 0.07 0.02 0.00 0.01 0.00 0.02 0.03 0.01 3 6 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 4 8 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 5 6 -0.02 0.01 -0.03 -0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.06 0.02 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 7 1 0.08 -0.06 0.03 0.02 -0.01 0.00 0.05 0.08 -0.04 8 8 -0.03 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.02 0.01 9 6 0.01 -0.01 0.02 -0.00 0.00 0.01 -0.08 0.03 0.01 10 8 -0.02 0.02 -0.02 -0.01 0.01 -0.00 0.01 -0.01 0.02 11 6 0.03 -0.02 0.02 0.01 -0.00 0.00 -0.01 0.01 0.00 12 1 -0.01 0.06 -0.02 0.00 0.01 -0.00 0.00 0.00 0.01 13 1 0.07 -0.08 -0.04 0.01 -0.01 -0.01 -0.04 -0.00 0.01 14 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.23 -0.08 -0.04 15 6 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.04 -0.02 -0.02 16 6 0.01 -0.00 -0.00 0.00 -0.01 -0.03 -0.08 0.01 -0.03 17 6 0.01 -0.00 -0.01 -0.06 0.03 0.04 0.02 -0.00 0.00 18 6 0.01 -0.00 0.00 -0.02 0.01 0.00 -0.03 0.03 0.06 19 6 -0.00 0.00 0.01 0.03 -0.00 0.01 0.03 -0.02 -0.03 20 1 -0.05 0.03 0.05 0.05 -0.01 -0.01 -0.07 0.04 0.09 21 1 0.06 -0.01 0.02 -0.00 0.00 0.01 -0.34 0.10 -0.01 22 8 0.00 -0.00 -0.01 0.00 0.02 0.06 -0.01 0.00 -0.00 23 6 -0.01 0.01 0.02 0.06 -0.05 -0.11 0.01 -0.00 0.00 24 1 -0.08 0.00 -0.08 0.52 -0.01 0.50 -0.02 -0.00 -0.03 25 1 0.07 -0.01 -0.00 -0.40 0.03 0.01 -0.00 0.00 0.00 26 1 0.06 -0.03 0.00 -0.36 0.19 -0.03 -0.00 0.00 0.00 27 1 0.04 -0.02 -0.03 0.17 -0.11 -0.23 -0.26 0.12 0.16 28 1 -0.11 0.03 -0.02 -0.09 0.01 -0.05 -0.30 0.06 -0.11 29 1 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.65 0.15 -0.02 30 1 -0.06 -0.08 -0.06 -0.01 -0.01 -0.01 0.03 0.08 0.00 31 8 -0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.44 -0.02 -0.29 0.06 -0.00 -0.04 0.04 -0.00 -0.03 33 1 -0.29 0.34 -0.08 -0.04 0.04 -0.01 -0.04 0.01 -0.01 34 1 0.17 -0.07 0.47 0.02 -0.01 0.06 -0.04 -0.13 -0.01 35 8 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 36 1 -0.04 -0.07 -0.00 -0.01 -0.01 -0.00 -0.07 -0.16 -0.03 37 1 -0.00 -0.25 0.06 -0.00 -0.03 0.00 -0.07 -0.02 -0.15 38 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 39 1 0.05 -0.18 0.17 0.01 -0.02 0.02 -0.01 0.04 -0.05 67 68 69 A A A Frequencies -- 1250.5030 1289.0126 1297.6321 Red. masses -- 1.3504 1.2292 3.3661 Frc consts -- 1.2442 1.2033 3.3395 IR Inten -- 5.1472 37.6379 299.8743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.05 -0.01 -0.03 -0.06 0.03 -0.10 -0.02 2 6 -0.07 -0.08 -0.04 -0.03 -0.01 0.00 -0.02 0.00 0.03 3 6 0.02 -0.02 0.03 -0.00 -0.01 0.00 0.00 0.00 -0.03 4 8 -0.00 0.02 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.02 -0.05 -0.01 -0.00 -0.02 0.02 6 6 0.01 0.07 0.02 0.02 -0.02 0.03 0.00 0.03 0.03 7 1 -0.08 -0.14 0.10 0.04 0.31 -0.09 -0.24 0.19 -0.02 8 8 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 9 6 -0.01 0.01 0.01 -0.02 0.03 -0.01 0.04 -0.01 -0.03 10 8 -0.01 0.01 -0.01 0.00 -0.02 0.04 -0.00 -0.00 0.01 11 6 0.01 -0.02 0.01 -0.01 0.03 -0.03 -0.00 0.01 -0.01 12 1 -0.05 0.01 -0.01 0.55 0.00 -0.04 0.04 -0.00 -0.00 13 1 0.12 -0.05 -0.04 -0.49 0.03 0.12 -0.04 0.03 0.02 14 6 0.05 -0.02 0.00 0.00 -0.01 -0.03 -0.02 0.03 0.09 15 6 0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.10 0.04 0.04 16 6 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.09 -0.05 -0.10 17 6 0.01 -0.00 0.00 -0.03 0.01 -0.00 0.26 -0.08 0.01 18 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.03 19 6 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.04 -0.01 -0.07 20 1 -0.01 0.00 0.01 -0.00 0.00 0.03 -0.26 0.11 0.16 21 1 -0.06 0.02 -0.00 -0.03 0.01 0.00 -0.07 0.00 -0.06 22 8 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.19 0.06 0.02 23 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.10 -0.02 0.04 24 1 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.04 -0.02 -0.02 25 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.22 0.07 0.00 26 1 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.22 0.06 0.00 27 1 -0.05 0.02 0.03 0.01 -0.01 -0.01 -0.07 0.05 0.10 28 1 -0.10 0.02 -0.03 0.07 -0.02 0.02 -0.27 0.08 0.01 29 1 -0.20 0.07 -0.01 0.06 -0.20 0.09 -0.11 -0.10 0.01 30 1 -0.09 -0.23 -0.04 -0.00 0.26 -0.26 0.03 0.11 -0.02 31 8 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 32 1 -0.14 0.02 0.10 0.04 0.00 -0.02 0.15 -0.00 -0.10 33 1 0.14 -0.04 0.03 0.02 0.05 -0.01 -0.09 0.08 -0.05 34 1 0.13 0.39 0.08 0.09 0.15 0.17 0.02 0.13 0.03 35 8 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 36 1 0.20 0.47 0.10 0.06 0.15 0.03 0.04 0.11 0.02 37 1 0.18 -0.01 0.43 0.06 0.14 0.01 0.11 0.37 -0.02 38 8 0.00 0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 0.01 39 1 0.05 -0.18 0.19 0.00 -0.00 -0.00 -0.07 0.23 -0.22 70 71 72 A A A Frequencies -- 1304.4356 1317.0949 1339.1285 Red. masses -- 1.5442 1.2837 1.3462 Frc consts -- 1.5481 1.3120 1.4223 IR Inten -- 37.1066 3.5730 9.6273 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 -0.02 -0.02 0.02 -0.06 0.03 0.04 -0.00 2 6 -0.02 0.01 0.04 -0.02 -0.01 -0.05 -0.05 -0.06 0.09 3 6 0.01 0.01 -0.04 -0.01 0.02 0.03 0.03 -0.00 -0.03 4 8 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.00 -0.00 -0.02 5 6 -0.00 0.00 0.02 -0.04 -0.05 0.03 -0.00 -0.01 0.02 6 6 -0.00 0.05 0.03 -0.02 -0.08 0.03 -0.03 -0.02 -0.01 7 1 -0.29 0.17 -0.00 0.16 0.49 -0.18 0.31 0.02 -0.04 8 8 0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 0.00 9 6 0.02 -0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.02 10 8 -0.00 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 11 6 0.00 -0.00 0.01 -0.00 0.03 0.01 0.00 0.01 0.00 12 1 -0.23 0.01 0.02 -0.37 0.03 0.03 -0.19 -0.02 0.03 13 1 0.22 0.01 -0.04 0.26 0.09 -0.03 0.06 0.02 -0.01 14 6 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.06 15 6 0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 17 6 -0.09 0.03 0.00 0.01 -0.00 0.00 0.01 0.00 0.03 18 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 19 6 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 20 1 0.15 -0.08 -0.14 -0.00 0.00 -0.00 -0.16 0.10 0.19 21 1 0.11 -0.02 0.03 -0.00 -0.00 -0.00 -0.21 0.05 -0.05 22 8 0.07 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 23 6 -0.04 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 25 1 0.08 -0.02 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 26 1 0.07 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 27 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.11 -0.07 -0.13 28 1 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.20 -0.04 0.05 29 1 -0.20 -0.01 0.00 0.06 0.10 -0.04 0.15 0.19 -0.06 30 1 0.06 0.03 0.14 0.19 0.38 0.19 0.03 0.06 0.02 31 8 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 32 1 0.21 -0.01 -0.13 -0.07 0.00 0.05 0.18 -0.01 -0.12 33 1 -0.13 0.10 -0.06 -0.04 -0.23 0.09 -0.04 0.34 -0.11 34 1 0.01 0.15 -0.00 0.11 -0.07 0.29 -0.05 0.41 -0.23 35 8 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 36 1 0.04 0.11 0.02 0.03 0.06 0.02 0.10 0.23 0.06 37 1 0.15 0.50 -0.04 0.04 0.06 0.04 -0.13 -0.09 -0.29 38 8 -0.02 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.09 0.32 -0.29 0.05 -0.16 0.14 -0.00 0.02 -0.02 73 74 75 A A A Frequencies -- 1343.9621 1354.2693 1364.2844 Red. masses -- 1.3701 1.2645 5.0897 Frc consts -- 1.4580 1.3664 5.5815 IR Inten -- 35.5650 2.7103 5.9853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 0.01 -0.06 -0.02 -0.02 0.04 0.01 2 6 0.03 0.04 -0.05 0.01 0.02 -0.01 -0.00 -0.02 0.02 3 6 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 4 8 0.00 -0.00 0.01 -0.01 0.02 0.02 -0.00 0.02 0.00 5 6 0.01 0.03 -0.01 0.03 -0.04 0.05 -0.01 -0.09 0.05 6 6 0.00 0.03 0.01 -0.05 0.06 -0.03 0.02 0.01 -0.04 7 1 -0.13 -0.01 0.03 0.53 -0.15 0.02 0.08 -0.14 0.01 8 8 0.01 -0.01 -0.01 -0.02 -0.02 0.01 -0.02 0.02 0.03 9 6 -0.03 0.02 0.02 -0.01 -0.01 0.01 0.10 -0.04 -0.07 10 8 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.03 -0.00 0.03 11 6 -0.00 -0.02 0.01 0.02 0.02 -0.02 0.01 0.04 -0.03 12 1 0.00 0.00 -0.00 -0.16 -0.09 0.06 0.00 -0.03 0.02 13 1 0.04 -0.04 -0.02 -0.13 0.01 0.02 -0.06 0.08 0.02 14 6 -0.01 -0.02 -0.08 0.00 0.00 -0.00 0.07 0.05 0.26 15 6 -0.03 0.01 -0.00 0.01 -0.00 0.01 -0.17 0.01 -0.12 16 6 -0.02 0.01 0.01 0.00 -0.00 0.00 0.05 -0.05 -0.12 17 6 0.02 0.02 0.09 -0.00 -0.00 -0.02 -0.00 0.09 0.31 18 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.18 0.03 -0.09 19 6 0.03 -0.02 -0.03 -0.01 0.00 0.01 0.10 -0.06 -0.12 20 1 -0.29 0.17 0.34 0.03 -0.02 -0.03 0.06 -0.04 -0.07 21 1 -0.39 0.09 -0.10 0.04 -0.01 0.01 -0.00 -0.01 -0.04 22 8 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.09 -0.04 -0.05 23 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.07 0.03 0.02 24 1 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.13 0.02 -0.07 25 1 0.05 -0.00 -0.00 -0.01 0.00 0.00 0.20 -0.03 -0.02 26 1 0.04 -0.02 0.00 -0.01 0.01 0.00 0.19 -0.09 -0.00 27 1 0.23 -0.15 -0.27 -0.04 0.02 0.04 0.10 -0.09 -0.20 28 1 0.40 -0.09 0.09 -0.05 0.02 -0.01 0.24 -0.08 -0.04 29 1 0.01 -0.01 0.03 0.14 0.42 -0.18 -0.29 -0.04 -0.06 30 1 -0.03 -0.12 0.04 -0.17 -0.06 -0.42 -0.01 0.28 -0.33 31 8 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 -0.07 0.00 0.05 0.02 0.00 -0.01 0.03 0.00 -0.02 33 1 0.01 -0.18 0.05 -0.10 -0.23 0.05 -0.07 -0.04 0.01 34 1 0.03 -0.21 0.14 0.02 -0.10 0.08 -0.04 0.04 -0.12 35 8 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.05 -0.10 -0.03 -0.01 -0.02 -0.01 0.01 0.01 0.01 37 1 0.12 0.19 0.17 0.11 0.23 0.08 -0.07 -0.18 -0.03 38 8 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 39 1 -0.02 0.06 -0.05 -0.02 0.08 -0.08 0.02 -0.08 0.07 76 77 78 A A A Frequencies -- 1376.7439 1387.1142 1401.5590 Red. masses -- 1.6262 1.4209 1.3063 Frc consts -- 1.8161 1.6107 1.5119 IR Inten -- 48.9419 24.3956 23.9821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 -0.03 -0.01 -0.04 0.02 -0.01 2 6 -0.01 0.01 -0.03 0.02 0.01 -0.02 0.01 -0.01 0.04 3 6 -0.02 -0.04 0.02 -0.01 -0.00 0.03 0.03 0.05 -0.04 4 8 -0.00 -0.02 -0.01 0.02 -0.01 -0.04 0.00 -0.00 0.03 5 6 0.04 0.13 -0.06 -0.08 -0.10 -0.06 -0.03 0.03 -0.05 6 6 -0.06 -0.08 0.05 0.01 0.09 -0.00 0.07 -0.03 0.03 7 1 0.21 0.26 -0.08 0.10 -0.36 0.15 -0.38 0.12 -0.01 8 8 -0.01 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.03 9 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.01 10 8 0.01 0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.03 11 6 -0.02 -0.04 -0.00 0.02 0.04 0.01 0.03 0.01 -0.00 12 1 0.22 0.03 -0.05 0.05 0.05 0.00 -0.03 -0.01 0.01 13 1 -0.12 -0.04 0.04 -0.21 -0.02 0.02 -0.35 -0.07 0.05 14 6 0.03 0.01 0.05 0.01 0.00 0.00 0.00 0.01 0.00 15 6 -0.03 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.01 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.04 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.04 -0.03 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.05 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 22 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.05 0.02 0.03 -0.02 0.01 0.01 0.00 -0.00 -0.00 28 1 -0.03 0.01 -0.02 -0.01 0.00 -0.00 0.01 0.00 -0.00 29 1 0.21 0.37 -0.16 0.09 0.24 -0.10 0.10 0.48 -0.22 30 1 -0.04 -0.43 0.32 0.34 0.30 0.54 0.01 -0.03 0.12 31 8 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.00 32 1 -0.09 -0.00 0.05 -0.01 -0.00 -0.00 0.10 0.00 -0.06 33 1 0.24 0.22 -0.04 0.31 0.21 -0.03 -0.37 -0.28 0.04 34 1 0.11 0.04 0.24 0.02 -0.04 0.02 -0.15 -0.06 -0.27 35 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 36 1 -0.01 -0.01 -0.00 -0.03 -0.07 -0.02 0.05 0.10 0.02 37 1 0.01 0.18 -0.14 0.07 0.01 0.14 -0.00 -0.07 0.11 38 8 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 39 1 -0.01 0.02 -0.04 -0.02 0.07 -0.06 0.03 -0.08 0.09 79 80 81 A A A Frequencies -- 1413.1056 1417.0041 1430.4033 Red. masses -- 1.3248 1.4762 1.3316 Frc consts -- 1.5587 1.7464 1.6052 IR Inten -- 26.2699 52.2195 24.0534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.06 0.01 0.06 0.01 -0.01 0.04 2 6 0.07 -0.00 0.03 -0.05 0.01 -0.07 -0.02 0.01 -0.03 3 6 -0.06 -0.03 0.00 0.01 -0.05 0.06 0.04 -0.03 0.02 4 8 -0.01 -0.00 -0.03 -0.00 0.01 -0.01 -0.00 0.01 0.00 5 6 0.01 -0.01 0.07 -0.02 0.00 0.03 0.02 -0.04 0.01 6 6 0.04 -0.01 0.00 0.04 -0.00 -0.02 0.03 0.03 -0.02 7 1 -0.26 0.21 -0.07 -0.30 -0.04 0.01 -0.17 -0.10 0.03 8 8 -0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 9 6 0.02 -0.03 0.01 0.06 -0.02 -0.01 -0.00 -0.05 0.02 10 8 0.00 0.00 0.01 -0.00 -0.02 0.02 0.00 0.03 0.01 11 6 -0.00 -0.00 -0.01 0.07 0.04 -0.03 -0.11 -0.04 0.01 12 1 -0.08 -0.01 0.00 -0.34 -0.12 0.08 0.47 0.19 -0.13 13 1 0.07 0.07 0.02 -0.36 -0.05 0.04 0.44 0.16 0.00 14 6 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.00 0.01 -0.00 15 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 16 6 -0.01 0.01 0.01 -0.01 0.01 0.03 -0.01 0.00 0.01 17 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 18 6 0.02 -0.01 -0.00 0.03 -0.01 -0.00 0.02 -0.00 -0.00 19 6 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 20 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 21 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.03 0.00 -0.01 22 8 -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 0.00 0.01 0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 27 1 0.03 -0.02 -0.03 0.08 -0.05 -0.08 0.02 -0.01 -0.02 28 1 0.02 -0.00 -0.00 0.05 -0.01 0.00 -0.01 0.01 -0.01 29 1 -0.04 0.28 -0.13 -0.26 0.17 -0.10 0.05 0.39 -0.16 30 1 -0.12 0.08 -0.32 -0.09 -0.01 -0.11 0.07 0.22 -0.12 31 8 -0.00 0.01 0.02 0.01 0.01 -0.02 0.00 0.01 -0.02 32 1 0.03 -0.01 -0.03 -0.20 0.01 0.13 -0.16 0.01 0.10 33 1 0.55 0.34 -0.10 -0.01 0.16 0.01 -0.30 0.04 0.02 34 1 -0.03 0.01 -0.21 0.18 0.08 0.40 0.07 0.09 0.11 35 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.10 -0.23 -0.05 0.01 0.03 0.02 -0.02 -0.04 0.00 37 1 0.06 0.09 0.19 -0.16 -0.15 -0.33 -0.08 0.02 -0.18 38 8 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 39 1 0.04 -0.14 0.13 -0.03 0.09 -0.10 0.01 -0.02 0.01 82 83 84 A A A Frequencies -- 1435.8600 1442.8543 1457.2405 Red. masses -- 1.3238 1.8606 1.3456 Frc consts -- 1.6080 2.2822 1.6835 IR Inten -- 69.5047 83.5572 34.1285 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 0.02 -0.01 0.04 0.03 0.04 -0.08 2 6 -0.05 0.02 -0.01 -0.03 0.02 -0.03 0.01 0.06 0.03 3 6 -0.07 0.06 -0.03 -0.02 -0.01 0.01 0.04 -0.08 0.04 4 8 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 5 6 0.01 -0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 0.02 6 6 -0.00 -0.02 -0.01 0.06 0.03 -0.02 -0.00 -0.03 0.00 7 1 -0.03 -0.02 -0.01 -0.37 -0.03 0.01 0.04 0.13 -0.06 8 8 -0.00 0.01 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 9 6 0.04 -0.03 -0.00 -0.15 0.04 0.04 -0.01 -0.01 0.00 10 8 -0.00 0.01 0.01 0.02 0.00 -0.03 0.00 0.00 -0.00 11 6 -0.04 -0.01 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 12 1 0.17 0.07 -0.05 -0.15 -0.07 0.05 -0.04 0.02 -0.01 13 1 0.11 0.06 0.01 0.09 -0.05 -0.05 0.03 0.04 0.02 14 6 -0.01 0.01 0.00 0.05 -0.02 -0.02 0.00 -0.00 -0.00 15 6 0.01 -0.00 -0.01 -0.03 0.02 0.03 -0.01 0.00 0.00 16 6 -0.01 0.01 0.02 0.06 -0.03 -0.06 0.01 -0.00 -0.00 17 6 0.01 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 18 6 0.03 -0.01 -0.01 -0.10 0.04 0.03 -0.01 0.00 0.00 19 6 -0.02 0.01 0.01 0.08 -0.03 -0.03 0.01 -0.00 -0.00 20 1 0.01 -0.01 -0.03 -0.04 0.05 0.13 -0.00 0.00 0.01 21 1 -0.03 0.00 -0.02 0.13 -0.01 0.09 0.02 -0.00 0.01 22 8 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 25 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.00 0.00 -0.00 26 1 -0.00 -0.01 -0.01 0.01 0.03 0.02 -0.00 0.00 -0.00 27 1 0.05 -0.03 -0.06 -0.20 0.13 0.23 -0.01 0.01 0.01 28 1 0.01 -0.00 -0.01 -0.01 0.02 0.04 0.01 0.00 0.01 29 1 -0.14 0.14 -0.07 0.61 -0.03 0.06 0.03 0.03 -0.01 30 1 0.01 0.03 -0.05 -0.07 0.07 -0.19 -0.02 0.03 -0.06 31 8 -0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.03 32 1 0.27 -0.00 -0.16 0.02 0.00 -0.00 -0.22 0.01 0.14 33 1 0.45 -0.23 0.03 0.17 0.02 0.00 -0.24 0.31 -0.04 34 1 -0.12 -0.35 0.12 -0.01 -0.14 0.15 -0.13 -0.20 -0.09 35 8 0.03 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.01 36 1 0.20 0.43 0.07 0.08 0.18 0.03 0.05 0.10 0.02 37 1 -0.03 -0.26 -0.04 -0.09 -0.05 -0.18 0.21 -0.39 0.44 38 8 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.02 0.04 39 1 -0.06 0.18 -0.15 -0.01 0.06 -0.05 -0.11 0.37 -0.30 85 86 87 A A A Frequencies -- 1461.4203 1476.2275 1500.0824 Red. masses -- 1.3248 2.3201 1.2017 Frc consts -- 1.6671 2.9789 1.5932 IR Inten -- 13.4686 15.5314 8.1493 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 2 6 0.02 -0.09 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.02 0.07 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 6 6 0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 7 1 -0.07 0.02 -0.02 -0.11 0.01 -0.01 0.01 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 9 6 -0.01 -0.01 0.01 -0.10 0.02 -0.02 0.02 -0.01 -0.00 10 8 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 12 1 0.03 0.02 -0.01 -0.05 -0.11 0.07 -0.01 0.03 -0.02 13 1 0.03 0.01 0.00 0.02 -0.09 -0.08 -0.01 0.03 0.03 14 6 0.00 -0.00 -0.01 0.05 0.02 0.12 -0.02 0.01 0.00 15 6 -0.01 0.00 0.01 0.13 -0.05 -0.04 -0.01 0.01 0.02 16 6 0.01 -0.01 -0.00 -0.13 0.03 -0.01 0.04 -0.02 -0.03 17 6 -0.01 0.00 -0.01 0.05 0.02 0.11 0.00 -0.00 -0.02 18 6 -0.01 0.01 0.00 0.11 -0.05 -0.05 0.03 -0.01 0.01 19 6 0.01 -0.00 -0.00 -0.12 0.03 -0.01 -0.00 -0.00 -0.02 20 1 -0.01 0.01 0.03 0.05 -0.08 -0.23 -0.06 0.03 0.05 21 1 0.03 -0.00 0.02 -0.28 0.04 -0.16 -0.07 0.02 -0.01 22 8 0.00 -0.00 0.00 -0.02 -0.00 -0.03 -0.03 0.01 -0.00 23 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.08 0.01 -0.06 24 1 -0.00 -0.00 -0.00 0.04 0.01 0.08 0.34 0.04 0.50 25 1 -0.00 -0.00 0.00 0.10 -0.01 -0.03 0.43 -0.22 0.21 26 1 -0.00 0.00 0.00 0.09 -0.06 -0.02 0.51 0.04 0.14 27 1 -0.02 0.01 0.03 0.05 -0.08 -0.22 -0.11 0.07 0.13 28 1 0.02 -0.00 0.01 -0.41 0.07 -0.18 -0.06 0.02 0.02 29 1 0.05 0.07 -0.03 0.57 -0.13 0.05 -0.05 0.01 -0.01 30 1 0.00 0.02 -0.03 -0.03 0.01 -0.05 0.00 -0.00 0.00 31 8 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.13 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 33 1 0.10 -0.28 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.29 0.48 0.14 0.03 0.03 0.03 -0.00 -0.00 -0.00 35 8 -0.03 0.04 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.19 -0.40 -0.06 -0.01 -0.02 -0.00 0.00 0.00 0.00 37 1 0.09 -0.32 0.19 0.01 -0.06 0.02 0.00 -0.00 0.00 38 8 -0.03 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 39 1 -0.09 0.29 -0.24 -0.02 0.07 -0.05 0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 1512.1337 1521.0833 1534.6660 Red. masses -- 1.1060 1.0481 1.0609 Frc consts -- 1.4901 1.4287 1.4721 IR Inten -- 5.0875 5.4496 37.2361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.04 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 8 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.03 -0.08 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.26 0.55 -0.35 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.13 0.46 0.50 0.00 -0.00 -0.00 -0.01 0.00 0.00 14 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 15 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 16 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 20 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.01 0.00 21 1 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.01 -0.02 22 8 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 23 6 0.00 -0.00 0.00 -0.02 -0.06 0.01 0.02 -0.02 -0.05 24 1 -0.01 0.00 -0.02 0.20 0.67 -0.19 -0.19 -0.04 -0.29 25 1 -0.01 0.01 -0.01 0.45 -0.10 -0.14 -0.18 -0.19 0.61 26 1 -0.02 -0.01 -0.01 -0.41 0.24 0.11 0.04 0.52 0.40 27 1 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.01 -0.02 28 1 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.00 -0.01 29 1 0.06 -0.07 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.02 -0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 8 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 -0.02 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 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 38 8 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 91 92 93 A A A Frequencies -- 1570.4305 1639.0749 1678.7559 Red. masses -- 2.6197 6.3332 5.8099 Frc consts -- 3.8066 10.0247 9.6470 IR Inten -- 61.8808 17.5857 100.6692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 8 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 9 6 -0.06 0.02 0.02 0.04 -0.00 0.03 0.04 -0.01 -0.00 10 8 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.01 -0.00 0.00 13 1 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 14 6 0.14 -0.06 -0.07 -0.12 -0.06 -0.32 -0.23 0.06 -0.02 15 6 -0.09 0.01 -0.05 0.13 0.01 0.18 0.31 -0.08 0.05 16 6 -0.06 0.04 0.09 0.07 -0.10 -0.27 -0.20 0.08 0.08 17 6 0.19 -0.06 -0.01 0.04 0.09 0.35 0.18 -0.05 0.01 18 6 -0.13 0.02 -0.08 -0.05 -0.03 -0.16 -0.30 0.08 -0.01 19 6 -0.05 0.05 0.13 -0.07 0.09 0.23 0.24 -0.10 -0.12 20 1 0.32 -0.17 -0.28 0.26 -0.11 -0.14 -0.14 0.13 0.33 21 1 0.42 -0.11 0.04 0.08 -0.06 -0.14 0.31 -0.05 0.15 22 8 -0.05 0.02 -0.00 0.02 -0.02 -0.04 -0.01 0.00 -0.00 23 6 -0.03 0.00 -0.02 -0.00 0.00 0.01 -0.02 0.00 -0.01 24 1 0.07 0.01 0.12 -0.08 -0.00 -0.09 0.02 0.01 0.05 25 1 0.13 -0.11 0.18 -0.03 0.03 -0.02 0.07 -0.06 0.07 26 1 0.19 0.10 0.12 -0.04 -0.01 -0.01 0.09 0.04 0.04 27 1 0.28 -0.16 -0.28 -0.37 0.16 0.19 0.07 -0.09 -0.24 28 1 0.35 -0.09 0.04 -0.28 0.11 0.10 -0.41 0.09 -0.11 29 1 0.04 0.00 0.03 -0.26 0.07 0.00 -0.08 0.02 -0.02 30 1 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 8 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 38 8 -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 -0.01 0.00 94 95 96 A A A Frequencies -- 2946.2476 2988.0669 2997.0992 Red. masses -- 1.0829 1.0796 1.0756 Frc consts -- 5.5384 5.6791 5.6927 IR Inten -- 47.6378 10.2785 74.5966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -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 -0.02 0.01 0.01 6 6 0.00 0.00 0.01 -0.00 -0.02 -0.06 -0.00 -0.01 -0.04 7 1 -0.01 -0.02 -0.06 0.02 0.27 0.77 0.01 0.18 0.50 8 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.03 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 10 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.03 0.03 -0.00 -0.04 -0.05 12 1 -0.01 -0.03 -0.06 -0.02 -0.27 -0.48 0.02 0.39 0.68 13 1 0.00 -0.01 0.01 0.03 -0.06 0.08 -0.04 0.09 -0.12 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.01 0.39 0.91 0.00 0.02 0.01 0.01 0.03 0.08 30 1 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.21 -0.09 -0.09 31 8 -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 0.01 34 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 35 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 0.04 -0.01 -0.02 0.02 -0.01 -0.01 38 8 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 97 98 99 A A A Frequencies -- 3025.7656 3035.3843 3075.1370 Red. masses -- 1.0348 1.0841 1.0874 Frc consts -- 5.5816 5.8852 6.0585 IR Inten -- 59.2470 60.7615 45.3984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.08 4 8 -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 -0.07 0.03 0.03 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 -0.00 -0.05 -0.14 0.00 0.00 0.01 8 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 -0.01 -0.10 -0.16 -0.00 -0.00 -0.00 13 1 -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 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 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 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 -0.02 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.22 -0.11 -0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 0.17 0.62 0.22 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 26 1 -0.14 -0.42 0.51 0.00 0.01 -0.01 0.00 0.00 -0.00 27 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 1 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 30 1 0.01 -0.00 -0.00 0.83 -0.34 -0.35 -0.00 0.00 0.00 31 8 -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 0.01 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.21 0.91 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.20 -0.06 -0.09 35 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.06 0.01 0.03 -0.23 0.04 0.11 38 8 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 -0.00 100 101 102 A A A Frequencies -- 3079.5162 3084.9566 3107.4513 Red. masses -- 1.0853 1.1068 1.0869 Frc consts -- 6.0642 6.2058 6.1839 IR Inten -- 16.1228 42.7026 29.4727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.03 0.00 -0.00 -0.00 -0.02 0.00 0.01 2 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.07 0.02 0.03 3 6 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.01 4 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.01 8 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 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 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 8 -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 -0.03 -0.09 0.03 0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.00 25 1 0.00 0.00 0.00 0.16 0.64 0.25 -0.00 -0.00 -0.00 26 1 0.00 0.00 -0.00 0.15 0.42 -0.55 0.00 0.00 -0.00 27 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 0.05 -0.02 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.01 31 8 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 0.01 0.07 0.29 -0.00 -0.00 -0.00 -0.00 -0.03 -0.15 34 1 -0.17 0.05 0.07 0.00 -0.00 -0.00 0.83 -0.27 -0.37 35 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 37 1 0.82 -0.15 -0.39 -0.00 0.00 0.00 0.22 -0.04 -0.11 38 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 103 104 105 A A A Frequencies -- 3132.1168 3158.1322 3181.3276 Red. masses -- 1.0934 1.0998 1.0894 Frc consts -- 6.3196 6.4626 6.4960 IR Inten -- 21.9056 27.6679 13.6457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.02 0.05 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 0.01 0.09 0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.23 -0.62 0.73 -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 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.08 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 22 8 -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 -0.06 0.03 0.06 -0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 0.72 -0.36 -0.52 0.01 -0.01 -0.01 25 1 -0.00 -0.00 -0.00 -0.06 -0.18 -0.05 -0.00 -0.01 -0.00 26 1 0.00 0.00 -0.00 0.04 0.13 -0.14 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 0.03 -0.00 0.02 -0.12 0.00 -0.12 28 1 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.14 0.31 0.92 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 30 1 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 8 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 35 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 8 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 -0.00 106 107 108 A A A Frequencies -- 3208.4656 3223.4677 3227.6852 Red. masses -- 1.0878 1.0948 1.0913 Frc consts -- 6.5974 6.7021 6.6983 IR Inten -- 5.1788 6.6916 11.3913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.00 -0.06 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.01 -0.02 -0.06 0.01 -0.02 -0.05 -0.00 0.00 0.00 19 6 0.04 -0.00 0.04 -0.05 0.00 -0.05 0.01 -0.00 0.01 20 1 -0.45 0.02 -0.40 0.59 -0.03 0.52 -0.07 0.00 -0.07 21 1 -0.13 0.25 0.74 -0.10 0.19 0.56 0.01 -0.01 -0.04 22 8 -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 -0.01 0.01 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 26 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 27 1 -0.02 0.00 -0.02 0.08 -0.00 0.07 0.72 -0.02 0.66 28 1 0.01 -0.01 -0.03 -0.00 0.00 0.01 -0.03 0.05 0.16 29 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 8 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 -0.00 0.00 0.00 -0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 8 -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 -0.00 109 110 111 A A A Frequencies -- 3706.4488 3715.1473 3747.6799 Red. masses -- 1.0651 1.0651 1.0662 Frc consts -- 8.6210 8.6618 8.8232 IR Inten -- 38.9173 26.2020 36.2181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 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 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.04 0.04 32 1 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.45 0.64 -0.62 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 0.01 -0.01 -0.01 -0.00 -0.00 0.00 35 8 -0.00 0.00 0.00 -0.06 0.02 0.01 0.00 -0.00 -0.00 36 1 0.04 -0.01 -0.01 0.93 -0.31 -0.21 -0.02 0.01 0.01 37 1 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 8 -0.06 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 0.96 -0.03 -0.26 -0.04 0.00 0.01 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 8 and mass 15.99491 Atom 39 has atomic number 1 and mass 1.00783 Molecular mass: 298.10525 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2666.003853 12434.271668 13157.620278 X 0.999971 -0.006719 0.003668 Y 0.006588 0.999376 0.034699 Z -0.003899 -0.034674 0.999391 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03249 0.00697 0.00658 Rotational constants (GHZ): 0.67695 0.14514 0.13716 Zero-point vibrational energy 839355.7 (Joules/Mol) 200.61082 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.15 46.74 65.48 119.00 140.33 (Kelvin) 174.19 215.94 235.24 251.32 315.86 337.21 344.40 355.42 380.46 428.61 458.53 500.07 509.85 527.87 566.18 584.25 601.89 618.86 625.09 648.44 683.58 727.18 796.30 808.76 845.63 873.03 913.45 942.46 1018.79 1058.13 1134.01 1139.63 1169.76 1185.09 1220.00 1235.57 1268.67 1307.84 1315.94 1350.54 1392.51 1403.13 1427.29 1459.30 1482.19 1502.49 1523.44 1541.47 1552.08 1586.44 1606.61 1620.48 1632.20 1646.74 1653.54 1705.03 1712.70 1737.38 1749.21 1753.14 1792.17 1799.19 1854.60 1867.00 1876.79 1895.01 1926.71 1933.66 1948.49 1962.90 1980.83 1995.75 2016.53 2033.14 2038.75 2058.03 2065.88 2075.95 2096.64 2102.66 2123.96 2158.28 2175.62 2188.50 2208.04 2259.50 2358.26 2415.36 4238.99 4299.16 4312.16 4353.40 4367.24 4424.44 4430.74 4438.56 4470.93 4506.42 4543.85 4577.22 4616.27 4637.85 4643.92 5332.75 5345.27 5392.08 Zero-point correction= 0.319694 (Hartree/Particle) Thermal correction to Energy= 0.338335 Thermal correction to Enthalpy= 0.339279 Thermal correction to Gibbs Free Energy= 0.272172 Sum of electronic and zero-point Energies= -1070.514313 Sum of electronic and thermal Energies= -1070.495672 Sum of electronic and thermal Enthalpies= -1070.494728 Sum of electronic and thermal Free Energies= -1070.561835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 212.309 73.457 141.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.974 Rotational 0.889 2.981 34.433 Vibrational 210.531 67.495 63.832 Vibration 1 0.593 1.986 6.542 Vibration 2 0.594 1.983 5.671 Vibration 3 0.595 1.979 5.004 Vibration 4 0.600 1.961 3.826 Vibration 5 0.603 1.951 3.503 Vibration 6 0.609 1.932 3.083 Vibration 7 0.618 1.903 2.671 Vibration 8 0.623 1.887 2.509 Vibration 9 0.627 1.874 2.385 Vibration 10 0.647 1.811 1.963 Vibration 11 0.654 1.788 1.845 Vibration 12 0.657 1.780 1.808 Vibration 13 0.661 1.768 1.752 Vibration 14 0.671 1.738 1.632 Vibration 15 0.691 1.678 1.429 Vibration 16 0.705 1.638 1.317 Vibration 17 0.725 1.580 1.177 Vibration 18 0.730 1.566 1.147 Vibration 19 0.740 1.540 1.093 Vibration 20 0.761 1.484 0.987 Vibration 21 0.771 1.457 0.941 Vibration 22 0.781 1.430 0.898 Vibration 23 0.791 1.405 0.858 Vibration 24 0.795 1.395 0.844 Vibration 25 0.809 1.359 0.794 Vibration 26 0.832 1.305 0.723 Vibration 27 0.861 1.238 0.645 Vibration 28 0.909 1.132 0.537 Vibration 29 0.918 1.113 0.520 Vibration 30 0.945 1.058 0.471 Vibration 31 0.965 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.644934-125 -125.190485 -288.261744 Total V=0 0.721569D+22 21.858278 50.330545 Vib (Bot) 0.426415-140 -140.370168 -323.214256 Vib (Bot) 1 0.988551D+01 0.994999 2.291070 Vib (Bot) 2 0.637198D+01 0.804274 1.851910 Vib (Bot) 3 0.454440D+01 0.657477 1.513896 Vib (Bot) 4 0.248901D+01 0.396026 0.911884 Vib (Bot) 5 0.210514D+01 0.323281 0.744382 Vib (Bot) 6 0.168756D+01 0.227259 0.523283 Vib (Bot) 7 0.135096D+01 0.130643 0.300818 Vib (Bot) 8 0.123515D+01 0.091721 0.211196 Vib (Bot) 9 0.115194D+01 0.061429 0.141445 Vib (Bot) 10 0.901183D+00 -0.045187 -0.104047 Vib (Bot) 11 0.838751D+00 -0.076367 -0.175841 Vib (Bot) 12 0.819380D+00 -0.086514 -0.199207 Vib (Bot) 13 0.791174D+00 -0.101728 -0.234237 Vib (Bot) 14 0.732909D+00 -0.134950 -0.310733 Vib (Bot) 15 0.639154D+00 -0.194395 -0.447611 Vib (Bot) 16 0.590315D+00 -0.228916 -0.527099 Vib (Bot) 17 0.531663D+00 -0.274363 -0.631745 Vib (Bot) 18 0.519174D+00 -0.284687 -0.655517 Vib (Bot) 19 0.497276D+00 -0.303403 -0.698610 Vib (Bot) 20 0.455078D+00 -0.341915 -0.787288 Vib (Bot) 21 0.436966D+00 -0.359553 -0.827901 Vib (Bot) 22 0.420270D+00 -0.376472 -0.866859 Vib (Bot) 23 0.405044D+00 -0.392498 -0.903760 Vib (Bot) 24 0.399644D+00 -0.398326 -0.917180 Vib (Bot) 25 0.380290D+00 -0.419885 -0.966821 Vib (Bot) 26 0.353486D+00 -0.451628 -1.039912 Vib (Bot) 27 0.323621D+00 -0.489964 -1.128183 Vib (Bot) 28 0.282609D+00 -0.548814 -1.263691 Vib (Bot) 29 0.275922D+00 -0.559213 -1.287636 Vib (Bot) 30 0.257253D+00 -0.589639 -1.357694 Vib (Bot) 31 0.244364D+00 -0.611963 -1.409096 Vib (V=0) 0.477084D+07 6.678595 15.378033 Vib (V=0) 1 0.103981D+02 1.016956 2.341628 Vib (V=0) 2 0.689156D+01 0.838318 1.930298 Vib (V=0) 3 0.507182D+01 0.705164 1.623700 Vib (V=0) 4 0.303873D+01 0.482693 1.111441 Vib (V=0) 5 0.266370D+01 0.425486 0.979718 Vib (V=0) 6 0.226007D+01 0.354122 0.815397 Vib (V=0) 7 0.194052D+01 0.287918 0.662957 Vib (V=0) 8 0.183252D+01 0.263048 0.605691 Vib (V=0) 9 0.175577D+01 0.244468 0.562908 Vib (V=0) 10 0.153060D+01 0.184861 0.425658 Vib (V=0) 11 0.147648D+01 0.169226 0.389658 Vib (V=0) 12 0.145989D+01 0.164319 0.378359 Vib (V=0) 13 0.143593D+01 0.157132 0.361810 Vib (V=0) 14 0.138722D+01 0.142145 0.327300 Vib (V=0) 15 0.131149D+01 0.117765 0.271164 Vib (V=0) 16 0.127361D+01 0.105036 0.241855 Vib (V=0) 17 0.122984D+01 0.089848 0.206884 Vib (V=0) 18 0.122079D+01 0.086642 0.199500 Vib (V=0) 19 0.120518D+01 0.081053 0.186632 Vib (V=0) 20 0.117609D+01 0.070440 0.162194 Vib (V=0) 21 0.116403D+01 0.065965 0.151890 Vib (V=0) 22 0.115317D+01 0.061892 0.142512 Vib (V=0) 23 0.114348D+01 0.058227 0.134072 Vib (V=0) 24 0.114009D+01 0.056939 0.131107 Vib (V=0) 25 0.112819D+01 0.052382 0.120613 Vib (V=0) 26 0.111233D+01 0.046235 0.106460 Vib (V=0) 27 0.109559D+01 0.039649 0.091295 Vib (V=0) 28 0.107434D+01 0.031142 0.071708 Vib (V=0) 29 0.107108D+01 0.029822 0.068668 Vib (V=0) 30 0.106230D+01 0.026246 0.060435 Vib (V=0) 31 0.105652D+01 0.023877 0.054980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.202306D+09 8.306008 19.125291 Rotational 0.747610D+07 6.873675 15.827221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000865 0.000001476 -0.000001026 2 6 -0.000001021 0.000001062 0.000001553 3 6 0.000000820 -0.000011253 0.000000645 4 8 -0.000000385 0.000004475 -0.000002555 5 6 0.000000179 0.000000685 -0.000000052 6 6 0.000002000 -0.000006619 -0.000001326 7 1 -0.000001631 0.000000348 0.000000766 8 8 0.000005628 0.000013161 -0.000002746 9 6 -0.000013127 -0.000013923 -0.000000517 10 8 0.000004150 0.000003709 0.000000806 11 6 0.000001411 -0.000002889 -0.000000404 12 1 -0.000000410 -0.000000052 -0.000000168 13 1 -0.000000093 -0.000000418 -0.000000241 14 6 0.000004046 -0.000003250 0.000019746 15 6 -0.000011767 0.000017618 -0.000006911 16 6 0.000014755 -0.000022472 -0.000015170 17 6 -0.000003204 0.000008954 0.000032116 18 6 -0.000002410 0.000002594 -0.000012127 19 6 0.000002927 -0.000005456 -0.000015549 20 1 -0.000002011 0.000003364 0.000003326 21 1 0.000000753 0.000000245 0.000002967 22 8 -0.000002820 0.000003858 -0.000012144 23 6 0.000004460 -0.000005154 0.000010533 24 1 0.000000595 -0.000000281 -0.000000619 25 1 -0.000000029 0.000001554 -0.000002353 26 1 -0.000001256 0.000000654 -0.000002220 27 1 -0.000001686 0.000002130 0.000000673 28 1 0.000000653 -0.000001869 0.000000014 29 1 0.000000001 0.000001177 -0.000000789 30 1 -0.000000027 -0.000000356 0.000000028 31 8 0.000000451 0.000007673 -0.000000252 32 1 -0.000001899 -0.000001963 0.000001428 33 1 0.000001353 0.000001205 -0.000000255 34 1 0.000000333 0.000000181 0.000000759 35 8 0.000000760 0.000001377 0.000001164 36 1 -0.000000694 -0.000000013 -0.000000445 37 1 -0.000001760 -0.000001138 0.000001887 38 8 0.000004434 0.000001830 -0.000004738 39 1 -0.000002612 -0.000002222 0.000004196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032116 RMS 0.000006418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016615 RMS 0.000002612 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 --- 0.00112 0.00381 0.00411 0.00482 0.00510 Eigenvalues --- 0.00651 0.00839 0.00947 0.01161 0.01421 Eigenvalues --- 0.01465 0.01574 0.01741 0.01897 0.02007 Eigenvalues --- 0.02203 0.02338 0.02392 0.02767 0.02798 Eigenvalues --- 0.02824 0.03176 0.03394 0.04026 0.04490 Eigenvalues --- 0.04823 0.05057 0.05335 0.05395 0.05915 Eigenvalues --- 0.06054 0.06372 0.06542 0.06603 0.06856 Eigenvalues --- 0.07600 0.07771 0.08074 0.08883 0.09052 Eigenvalues --- 0.09140 0.09608 0.09854 0.10426 0.11036 Eigenvalues --- 0.11561 0.11672 0.11933 0.12010 0.12764 Eigenvalues --- 0.12846 0.13516 0.14424 0.15675 0.16405 Eigenvalues --- 0.17379 0.17524 0.18010 0.18374 0.18758 Eigenvalues --- 0.18955 0.19069 0.19235 0.19865 0.19914 Eigenvalues --- 0.20691 0.20959 0.22139 0.22241 0.23384 Eigenvalues --- 0.23497 0.24518 0.25373 0.26369 0.28015 Eigenvalues --- 0.28713 0.29140 0.29832 0.30621 0.30843 Eigenvalues --- 0.31689 0.31787 0.32704 0.32955 0.32971 Eigenvalues --- 0.32996 0.33350 0.33735 0.33927 0.34017 Eigenvalues --- 0.34653 0.34838 0.35747 0.36030 0.36460 Eigenvalues --- 0.36731 0.36847 0.37780 0.38272 0.38428 Eigenvalues --- 0.39189 0.40026 0.40188 0.42150 0.46243 Eigenvalues --- 0.47720 0.49719 0.49912 0.50593 0.50621 Eigenvalues --- 0.54115 Angle between quadratic step and forces= 73.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024220 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91360 0.00000 0.00000 0.00001 0.00001 2.91361 R2 2.89907 -0.00000 0.00000 -0.00001 -0.00001 2.89906 R3 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 R4 2.67074 -0.00000 0.00000 -0.00001 -0.00001 2.67073 R5 2.90432 0.00000 0.00000 0.00001 0.00001 2.90433 R6 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R7 2.67192 -0.00000 0.00000 -0.00001 -0.00001 2.67191 R8 2.66179 0.00000 0.00000 0.00002 0.00002 2.66181 R9 2.68773 -0.00001 0.00000 -0.00003 -0.00003 2.68770 R10 2.07101 -0.00000 0.00000 -0.00000 -0.00000 2.07101 R11 2.70397 -0.00000 0.00000 -0.00000 -0.00000 2.70396 R12 2.89796 0.00000 0.00000 -0.00000 -0.00000 2.89796 R13 2.88501 -0.00000 0.00000 -0.00000 -0.00000 2.88500 R14 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 R15 2.08448 -0.00000 0.00000 -0.00001 -0.00001 2.08448 R16 2.70810 0.00000 0.00000 0.00002 0.00002 2.70812 R17 2.69353 -0.00001 0.00000 -0.00007 -0.00007 2.69346 R18 2.66644 0.00000 0.00000 0.00004 0.00004 2.66648 R19 2.83873 0.00000 0.00000 0.00001 0.00001 2.83874 R20 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 R21 2.68762 0.00000 0.00000 0.00000 0.00000 2.68763 R22 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08456 R23 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R24 2.63080 0.00001 0.00000 0.00004 0.00004 2.63084 R25 2.65242 -0.00001 0.00000 -0.00004 -0.00004 2.65238 R26 2.64258 -0.00001 0.00000 -0.00005 -0.00005 2.64253 R27 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R28 2.64342 0.00002 0.00000 0.00006 0.00006 2.64348 R29 2.04809 0.00000 0.00000 0.00001 0.00001 2.04809 R30 2.65561 -0.00001 0.00000 -0.00004 -0.00004 2.65557 R31 2.57769 -0.00000 0.00000 -0.00001 -0.00001 2.57767 R32 2.61914 0.00000 0.00000 0.00002 0.00002 2.61916 R33 2.05132 0.00000 0.00000 0.00001 0.00001 2.05133 R34 2.05095 -0.00000 0.00000 0.00000 0.00000 2.05095 R35 2.68096 -0.00001 0.00000 -0.00003 -0.00003 2.68093 R36 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R37 2.07510 0.00000 0.00000 0.00001 0.00001 2.07511 R38 2.07504 0.00000 0.00000 0.00001 0.00001 2.07505 R39 1.83327 -0.00000 0.00000 -0.00000 -0.00000 1.83326 R40 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R41 1.83862 -0.00000 0.00000 -0.00001 -0.00001 1.83862 A1 1.91819 0.00000 0.00000 -0.00002 -0.00002 1.91817 A2 1.89455 -0.00000 0.00000 -0.00001 -0.00001 1.89453 A3 1.96951 0.00000 0.00000 0.00004 0.00004 1.96955 A4 1.89433 0.00000 0.00000 0.00001 0.00001 1.89434 A5 1.92920 -0.00000 0.00000 0.00001 0.00001 1.92921 A6 1.85539 -0.00000 0.00000 -0.00003 -0.00003 1.85535 A7 1.92557 -0.00000 0.00000 -0.00003 -0.00003 1.92554 A8 1.89458 0.00000 0.00000 0.00002 0.00002 1.89460 A9 1.97500 -0.00000 0.00000 0.00001 0.00001 1.97501 A10 1.88234 -0.00000 0.00000 -0.00001 -0.00001 1.88233 A11 1.92308 0.00000 0.00000 0.00001 0.00001 1.92309 A12 1.85968 -0.00000 0.00000 -0.00001 -0.00001 1.85968 A13 1.97460 -0.00000 0.00000 -0.00003 -0.00003 1.97457 A14 1.84883 0.00000 0.00000 0.00001 0.00001 1.84884 A15 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A16 1.95899 0.00000 0.00000 0.00002 0.00002 1.95900 A17 1.83059 -0.00000 0.00000 -0.00001 -0.00001 1.83058 A18 1.92908 0.00000 0.00000 0.00001 0.00001 1.92910 A19 2.00514 -0.00000 0.00000 -0.00000 -0.00000 2.00513 A20 1.95311 0.00000 0.00000 -0.00002 -0.00002 1.95310 A21 1.87030 -0.00000 0.00000 0.00000 0.00000 1.87030 A22 1.91816 -0.00000 0.00000 0.00000 0.00000 1.91816 A23 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A24 1.90580 -0.00000 0.00000 0.00001 0.00001 1.90581 A25 1.91237 0.00000 0.00000 0.00000 0.00000 1.91237 A26 1.97627 0.00000 0.00000 -0.00000 -0.00000 1.97626 A27 1.90852 -0.00000 0.00000 -0.00000 -0.00000 1.90852 A28 1.84929 0.00000 0.00000 0.00000 0.00000 1.84929 A29 1.90263 0.00000 0.00000 0.00003 0.00003 1.90265 A30 1.92186 -0.00000 0.00000 -0.00002 -0.00002 1.92184 A31 1.90381 -0.00000 0.00000 -0.00001 -0.00001 1.90380 A32 1.96930 0.00000 0.00000 0.00001 0.00001 1.96930 A33 1.93226 0.00000 0.00000 0.00002 0.00002 1.93228 A34 1.89372 0.00000 0.00000 0.00003 0.00003 1.89375 A35 1.88507 0.00000 0.00000 0.00003 0.00003 1.88510 A36 1.90436 -0.00000 0.00000 -0.00003 -0.00003 1.90433 A37 1.90670 -0.00000 0.00000 -0.00002 -0.00002 1.90668 A38 1.94190 -0.00000 0.00000 -0.00002 -0.00002 1.94187 A39 1.96304 -0.00000 0.00000 -0.00001 -0.00001 1.96304 A40 1.95206 -0.00000 0.00000 0.00000 0.00000 1.95206 A41 1.90064 -0.00000 0.00000 -0.00000 -0.00000 1.90064 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A44 1.85750 0.00000 0.00000 0.00000 0.00000 1.85750 A45 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A46 2.11261 -0.00000 0.00000 -0.00002 -0.00002 2.11259 A47 2.09477 0.00001 0.00000 0.00004 0.00004 2.09481 A48 2.07562 -0.00000 0.00000 -0.00002 -0.00002 2.07560 A49 2.11591 -0.00000 0.00000 -0.00000 -0.00000 2.11590 A50 2.09053 -0.00000 0.00000 -0.00002 -0.00002 2.09051 A51 2.07675 0.00000 0.00000 0.00002 0.00002 2.07677 A52 2.08302 0.00000 0.00000 0.00003 0.00003 2.08305 A53 2.08551 0.00000 0.00000 0.00002 0.00002 2.08552 A54 2.11465 -0.00000 0.00000 -0.00005 -0.00005 2.11461 A55 2.09021 -0.00001 0.00000 -0.00004 -0.00004 2.09017 A56 2.17617 -0.00000 0.00000 -0.00002 -0.00002 2.17615 A57 2.01681 0.00001 0.00000 0.00006 0.00006 2.01687 A58 2.09742 0.00000 0.00000 0.00001 0.00001 2.09743 A59 2.06679 -0.00000 0.00000 0.00002 0.00002 2.06681 A60 2.11897 -0.00000 0.00000 -0.00003 -0.00003 2.11894 A61 2.10419 0.00000 0.00000 0.00002 0.00002 2.10421 A62 2.07995 0.00000 0.00000 0.00005 0.00005 2.07999 A63 2.09902 -0.00001 0.00000 -0.00007 -0.00007 2.09895 A64 2.06468 0.00001 0.00000 0.00003 0.00003 2.06471 A65 1.84848 -0.00000 0.00000 0.00000 0.00000 1.84849 A66 1.94739 0.00000 0.00000 0.00002 0.00002 1.94741 A67 1.94731 0.00000 0.00000 0.00002 0.00002 1.94733 A68 1.90716 -0.00000 0.00000 -0.00001 -0.00001 1.90715 A69 1.90724 -0.00000 0.00000 -0.00001 -0.00001 1.90723 A70 1.90502 -0.00000 0.00000 -0.00002 -0.00002 1.90500 A71 1.88377 0.00000 0.00000 0.00003 0.00003 1.88380 A72 1.85063 0.00000 0.00000 0.00000 0.00000 1.85064 A73 1.84697 0.00000 0.00000 0.00003 0.00003 1.84700 D1 -0.87587 -0.00000 0.00000 -0.00008 -0.00008 -0.87595 D2 1.18322 -0.00000 0.00000 -0.00009 -0.00009 1.18313 D3 -3.03943 -0.00000 0.00000 -0.00008 -0.00008 -3.03952 D4 1.19347 0.00000 0.00000 -0.00008 -0.00008 1.19339 D5 -3.03062 0.00000 0.00000 -0.00010 -0.00010 -3.03072 D6 -0.97010 0.00000 0.00000 -0.00009 -0.00009 -0.97018 D7 -3.03786 -0.00000 0.00000 -0.00011 -0.00011 -3.03797 D8 -0.97876 -0.00000 0.00000 -0.00012 -0.00012 -0.97889 D9 1.08176 -0.00000 0.00000 -0.00011 -0.00011 1.08165 D10 0.86031 -0.00000 0.00000 0.00005 0.00005 0.86036 D11 2.98558 0.00000 0.00000 0.00008 0.00008 2.98566 D12 -1.24796 -0.00000 0.00000 0.00007 0.00007 -1.24789 D13 -1.20916 -0.00000 0.00000 0.00007 0.00007 -1.20909 D14 0.91611 0.00000 0.00000 0.00010 0.00010 0.91621 D15 2.96575 -0.00000 0.00000 0.00009 0.00009 2.96585 D16 3.04560 0.00000 0.00000 0.00010 0.00010 3.04569 D17 -1.11232 0.00000 0.00000 0.00013 0.00013 -1.11219 D18 0.93732 0.00000 0.00000 0.00012 0.00012 0.93744 D19 1.30696 -0.00000 0.00000 -0.00052 -0.00052 1.30644 D20 -0.84895 -0.00000 0.00000 -0.00054 -0.00054 -0.84949 D21 -2.90146 -0.00000 0.00000 -0.00054 -0.00054 -2.90200 D22 0.95201 0.00000 0.00000 0.00008 0.00008 0.95209 D23 -1.20117 0.00000 0.00000 0.00007 0.00007 -1.20110 D24 2.99502 -0.00000 0.00000 0.00004 0.00004 2.99506 D25 -1.11459 0.00000 0.00000 0.00007 0.00007 -1.11451 D26 3.01542 -0.00000 0.00000 0.00006 0.00006 3.01549 D27 0.92842 -0.00000 0.00000 0.00004 0.00004 0.92846 D28 -3.13793 0.00000 0.00000 0.00008 0.00008 -3.13785 D29 0.99208 0.00000 0.00000 0.00007 0.00007 0.99215 D30 -1.09492 -0.00000 0.00000 0.00005 0.00005 -1.09488 D31 1.26291 -0.00000 0.00000 -0.00020 -0.00020 1.26271 D32 -0.90202 -0.00000 0.00000 -0.00018 -0.00018 -0.90219 D33 -2.93953 -0.00000 0.00000 -0.00017 -0.00017 -2.93970 D34 -0.99460 -0.00000 0.00000 -0.00005 -0.00005 -0.99465 D35 1.09656 -0.00000 0.00000 -0.00005 -0.00005 1.09651 D36 -3.09141 -0.00000 0.00000 -0.00003 -0.00003 -3.09144 D37 -2.95994 0.00000 0.00000 0.00031 0.00031 -2.95963 D38 1.16026 0.00000 0.00000 0.00033 0.00033 1.16059 D39 -0.87672 0.00000 0.00000 0.00033 0.00033 -0.87639 D40 0.93811 0.00000 0.00000 0.00002 0.00002 0.93812 D41 3.02403 0.00000 0.00000 0.00001 0.00001 3.02404 D42 -1.18240 0.00000 0.00000 0.00001 0.00001 -1.18239 D43 -0.87442 0.00000 0.00000 -0.00001 -0.00001 -0.87444 D44 -3.00299 -0.00000 0.00000 -0.00003 -0.00003 -3.00302 D45 1.19225 0.00000 0.00000 -0.00002 -0.00002 1.19222 D46 -2.94068 0.00000 0.00000 -0.00001 -0.00001 -2.94068 D47 1.21394 0.00000 0.00000 -0.00002 -0.00002 1.21392 D48 -0.87401 0.00000 0.00000 -0.00002 -0.00002 -0.87403 D49 1.25320 0.00000 0.00000 -0.00002 -0.00002 1.25318 D50 -0.87537 0.00000 0.00000 -0.00003 -0.00003 -0.87540 D51 -2.96332 0.00000 0.00000 -0.00003 -0.00003 -2.96334 D52 -1.24129 0.00000 0.00000 0.00002 0.00002 -1.24126 D53 2.91001 0.00000 0.00000 0.00002 0.00002 2.91003 D54 0.82449 0.00000 0.00000 0.00002 0.00002 0.82451 D55 0.87617 0.00000 0.00000 0.00001 0.00001 0.87618 D56 -1.25572 0.00000 0.00000 0.00000 0.00000 -1.25572 D57 2.94195 0.00000 0.00000 0.00001 0.00001 2.94195 D58 2.96141 0.00000 0.00000 0.00002 0.00002 2.96143 D59 0.82952 0.00000 0.00000 0.00002 0.00002 0.82954 D60 -1.25600 0.00000 0.00000 0.00002 0.00002 -1.25598 D61 3.12828 0.00000 0.00000 0.00001 0.00001 3.12829 D62 0.98512 0.00000 0.00000 0.00003 0.00003 0.98515 D63 -1.10211 0.00000 0.00000 0.00001 0.00001 -1.10210 D64 -1.05894 0.00000 0.00000 -0.00001 -0.00001 -1.05895 D65 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D66 1.02789 0.00000 0.00000 -0.00001 -0.00001 1.02789 D67 1.04013 -0.00000 0.00000 -0.00003 -0.00003 1.04010 D68 3.12308 0.00000 0.00000 -0.00000 -0.00000 3.12308 D69 -1.03366 -0.00000 0.00000 -0.00006 -0.00006 -1.03372 D70 -1.91599 -0.00000 0.00000 -0.00038 -0.00038 -1.91637 D71 1.20483 -0.00000 0.00000 -0.00032 -0.00032 1.20450 D72 2.26048 -0.00000 0.00000 -0.00040 -0.00040 2.26008 D73 -0.90188 -0.00000 0.00000 -0.00034 -0.00034 -0.90223 D74 0.15547 0.00000 0.00000 -0.00034 -0.00034 0.15513 D75 -3.00690 0.00000 0.00000 -0.00028 -0.00028 -3.00718 D76 -0.97244 0.00000 0.00000 0.00004 0.00004 -0.97240 D77 1.14549 0.00000 0.00000 0.00004 0.00004 1.14553 D78 -3.07993 0.00000 0.00000 0.00004 0.00004 -3.07989 D79 3.12090 0.00000 0.00000 0.00006 0.00006 3.12096 D80 -0.02080 0.00000 0.00000 0.00006 0.00006 -0.02073 D81 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D82 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D83 -3.12199 -0.00000 0.00000 -0.00005 -0.00005 -3.12204 D84 0.02784 -0.00000 0.00000 -0.00006 -0.00006 0.02779 D85 -0.00073 -0.00000 0.00000 0.00001 0.00001 -0.00073 D86 -3.13409 -0.00000 0.00000 0.00000 0.00000 -3.13409 D87 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D88 3.13991 0.00000 0.00000 0.00001 0.00001 3.13991 D89 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D90 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00158 D91 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D92 3.14071 0.00000 0.00000 0.00001 0.00001 3.14072 D93 -3.13896 -0.00000 0.00000 -0.00001 -0.00001 -3.13897 D94 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D95 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00170 D96 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D97 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D98 -0.00082 -0.00000 0.00000 -0.00001 -0.00001 -0.00082 D99 0.00392 -0.00000 0.00000 0.00000 0.00000 0.00392 D100 -3.13933 0.00000 0.00000 0.00001 0.00001 -3.13932 D101 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00165 D102 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13492 D103 -3.13924 0.00000 0.00000 -0.00000 -0.00000 -3.13924 D104 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00597 D105 3.13896 -0.00000 0.00000 -0.00002 -0.00002 3.13893 D106 -1.07072 -0.00000 0.00000 -0.00003 -0.00003 -1.07075 D107 1.06539 0.00000 0.00000 -0.00002 -0.00002 1.06537 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001263 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-8.164063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,37) 1.096 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4133 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,35) 1.4139 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R9 R(3,31) 1.4223 -DE/DX = 0.0 ! ! R10 R(3,33) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4309 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5335 -DE/DX = 0.0 ! ! R13 R(5,11) 1.5267 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0997 -DE/DX = 0.0 ! ! R15 R(6,7) 1.1031 -DE/DX = 0.0 ! ! R16 R(6,8) 1.4331 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4254 -DE/DX = 0.0 ! ! R18 R(9,10) 1.411 -DE/DX = 0.0 ! ! R19 R(9,14) 1.5022 -DE/DX = 0.0 ! ! R20 R(9,29) 1.1064 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4222 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1031 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0926 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3922 -DE/DX = 0.0 ! ! R25 R(14,19) 1.4036 -DE/DX = 0.0 ! ! R26 R(15,16) 1.3984 -DE/DX = 0.0 ! ! R27 R(15,28) 1.0877 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3988 -DE/DX = 0.0 ! ! R29 R(16,27) 1.0838 -DE/DX = 0.0 ! ! R30 R(17,18) 1.4053 -DE/DX = 0.0 ! ! R31 R(17,22) 1.3641 -DE/DX = 0.0 ! ! R32 R(18,19) 1.386 -DE/DX = 0.0 ! ! R33 R(18,21) 1.0855 -DE/DX = 0.0 ! ! R34 R(19,20) 1.0853 -DE/DX = 0.0 ! ! R35 R(22,23) 1.4187 -DE/DX = 0.0 ! ! R36 R(23,24) 1.0915 -DE/DX = 0.0 ! ! R37 R(23,25) 1.0981 -DE/DX = 0.0 ! ! R38 R(23,26) 1.0981 -DE/DX = 0.0 ! ! R39 R(31,32) 0.9701 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9723 -DE/DX = 0.0 ! ! R41 R(38,39) 0.973 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.904 -DE/DX = 0.0 ! ! A2 A(2,1,37) 108.5496 -DE/DX = 0.0 ! ! A3 A(2,1,38) 112.8447 -DE/DX = 0.0 ! ! A4 A(6,1,37) 108.5373 -DE/DX = 0.0 ! ! A5 A(6,1,38) 110.5349 -DE/DX = 0.0 ! ! A6 A(37,1,38) 106.3059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3268 -DE/DX = 0.0 ! ! A8 A(1,2,34) 108.5513 -DE/DX = 0.0 ! ! A9 A(1,2,35) 113.1592 -DE/DX = 0.0 ! ! A10 A(3,2,34) 107.8503 -DE/DX = 0.0 ! ! A11 A(3,2,35) 110.1841 -DE/DX = 0.0 ! ! A12 A(34,2,35) 106.5519 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1361 -DE/DX = 0.0 ! ! A14 A(2,3,31) 105.93 -DE/DX = 0.0 ! ! A15 A(2,3,33) 110.1989 -DE/DX = 0.0 ! ! A16 A(4,3,31) 112.2417 -DE/DX = 0.0 ! ! A17 A(4,3,33) 104.8853 -DE/DX = 0.0 ! ! A18 A(31,3,33) 110.5284 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.8859 -DE/DX = 0.0 ! ! A20 A(4,5,6) 111.9052 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.1603 -DE/DX = 0.0 ! ! A22 A(4,5,30) 109.9026 -DE/DX = 0.0 ! ! A23 A(6,5,11) 109.066 -DE/DX = 0.0 ! ! A24 A(6,5,30) 109.1942 -DE/DX = 0.0 ! ! A25 A(11,5,30) 109.5706 -DE/DX = 0.0 ! ! A26 A(1,6,5) 113.2316 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.3503 -DE/DX = 0.0 ! ! A28 A(1,6,8) 105.9563 -DE/DX = 0.0 ! ! A29 A(5,6,7) 109.0125 -DE/DX = 0.0 ! ! A30 A(5,6,8) 110.1144 -DE/DX = 0.0 ! ! A31 A(7,6,8) 109.0805 -DE/DX = 0.0 ! ! A32 A(6,8,9) 112.8324 -DE/DX = 0.0 ! ! A33 A(8,9,10) 110.7103 -DE/DX = 0.0 ! ! A34 A(8,9,14) 108.5021 -DE/DX = 0.0 ! ! A35 A(8,9,29) 108.0067 -DE/DX = 0.0 ! ! A36 A(10,9,14) 109.1119 -DE/DX = 0.0 ! ! A37 A(10,9,29) 109.2458 -DE/DX = 0.0 ! ! A38 A(14,9,29) 111.2625 -DE/DX = 0.0 ! ! A39 A(9,10,11) 112.474 -DE/DX = 0.0 ! ! A40 A(5,11,10) 111.8448 -DE/DX = 0.0 ! ! A41 A(5,11,12) 108.8987 -DE/DX = 0.0 ! ! A42 A(5,11,13) 110.4866 -DE/DX = 0.0 ! ! A43 A(10,11,12) 110.2893 -DE/DX = 0.0 ! ! A44 A(10,11,13) 106.4267 -DE/DX = 0.0 ! ! A45 A(12,11,13) 108.8407 -DE/DX = 0.0 ! ! A46 A(9,14,15) 121.0436 -DE/DX = 0.0 ! ! A47 A(9,14,19) 120.0216 -DE/DX = 0.0 ! ! A48 A(15,14,19) 118.9243 -DE/DX = 0.0 ! ! A49 A(14,15,16) 121.2325 -DE/DX = 0.0 ! ! A50 A(14,15,28) 119.7786 -DE/DX = 0.0 ! ! A51 A(16,15,28) 118.9889 -DE/DX = 0.0 ! ! A52 A(15,16,17) 119.3485 -DE/DX = 0.0 ! ! A53 A(15,16,27) 119.4907 -DE/DX = 0.0 ! ! A54 A(17,16,27) 121.1607 -DE/DX = 0.0 ! ! A55 A(16,17,18) 119.7599 -DE/DX = 0.0 ! ! A56 A(16,17,22) 124.6851 -DE/DX = 0.0 ! ! A57 A(18,17,22) 115.5549 -DE/DX = 0.0 ! ! A58 A(17,18,19) 120.1734 -DE/DX = 0.0 ! ! A59 A(17,18,21) 118.4184 -DE/DX = 0.0 ! ! A60 A(19,18,21) 121.4083 -DE/DX = 0.0 ! ! A61 A(14,19,18) 120.5612 -DE/DX = 0.0 ! ! A62 A(14,19,20) 119.1723 -DE/DX = 0.0 ! ! A63 A(18,19,20) 120.2648 -DE/DX = 0.0 ! ! A64 A(17,22,23) 118.2974 -DE/DX = 0.0 ! ! A65 A(22,23,24) 105.9103 -DE/DX = 0.0 ! ! A66 A(22,23,25) 111.5773 -DE/DX = 0.0 ! ! A67 A(22,23,26) 111.5728 -DE/DX = 0.0 ! ! A68 A(24,23,25) 109.2725 -DE/DX = 0.0 ! ! A69 A(24,23,26) 109.2771 -DE/DX = 0.0 ! ! A70 A(25,23,26) 109.1496 -DE/DX = 0.0 ! ! A71 A(3,31,32) 107.9323 -DE/DX = 0.0 ! ! A72 A(2,35,36) 106.0334 -DE/DX = 0.0 ! ! A73 A(1,38,39) 105.8234 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.1835 -DE/DX = 0.0 ! ! D2 D(6,1,2,34) 67.7937 -DE/DX = 0.0 ! ! D3 D(6,1,2,35) -174.1468 -DE/DX = 0.0 ! ! D4 D(37,1,2,3) 68.3808 -DE/DX = 0.0 ! ! D5 D(37,1,2,34) -173.6419 -DE/DX = 0.0 ! ! D6 D(37,1,2,35) -55.5824 -DE/DX = 0.0 ! ! D7 D(38,1,2,3) -174.0564 -DE/DX = 0.0 ! ! D8 D(38,1,2,34) -56.0791 -DE/DX = 0.0 ! ! D9 D(38,1,2,35) 61.9804 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.2921 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 171.0608 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -71.503 -DE/DX = 0.0 ! ! D13 D(37,1,6,5) -69.2797 -DE/DX = 0.0 ! ! D14 D(37,1,6,7) 52.489 -DE/DX = 0.0 ! ! D15 D(37,1,6,8) 169.9252 -DE/DX = 0.0 ! ! D16 D(38,1,6,5) 174.4998 -DE/DX = 0.0 ! ! D17 D(38,1,6,7) -63.7315 -DE/DX = 0.0 ! ! D18 D(38,1,6,8) 53.7047 -DE/DX = 0.0 ! ! D19 D(2,1,38,39) 74.8831 -DE/DX = 0.0 ! ! D20 D(6,1,38,39) -48.6412 -DE/DX = 0.0 ! ! D21 D(37,1,38,39) -166.2414 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 54.5462 -DE/DX = 0.0 ! ! D23 D(1,2,3,31) -68.8218 -DE/DX = 0.0 ! ! D24 D(1,2,3,33) 171.602 -DE/DX = 0.0 ! ! D25 D(34,2,3,4) -63.8611 -DE/DX = 0.0 ! ! D26 D(34,2,3,31) 172.771 -DE/DX = 0.0 ! ! D27 D(34,2,3,33) 53.1947 -DE/DX = 0.0 ! ! D28 D(35,2,3,4) -179.7902 -DE/DX = 0.0 ! ! D29 D(35,2,3,31) 56.8419 -DE/DX = 0.0 ! ! D30 D(35,2,3,33) -62.7344 -DE/DX = 0.0 ! ! D31 D(1,2,35,36) 72.3595 -DE/DX = 0.0 ! ! D32 D(3,2,35,36) -51.6818 -DE/DX = 0.0 ! ! D33 D(34,2,35,36) -168.4229 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -56.9864 -DE/DX = 0.0 ! ! D35 D(31,3,4,5) 62.828 -DE/DX = 0.0 ! ! D36 D(33,3,4,5) -177.1247 -DE/DX = 0.0 ! ! D37 D(2,3,31,32) -169.5921 -DE/DX = 0.0 ! ! D38 D(4,3,31,32) 66.4782 -DE/DX = 0.0 ! ! D39 D(33,3,31,32) -50.2323 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 53.7496 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 173.2643 -DE/DX = 0.0 ! ! D42 D(3,4,5,30) -67.7467 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -50.1007 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -172.0584 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 68.3108 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) -168.4884 -DE/DX = 0.0 ! ! D47 D(11,5,6,7) 69.5538 -DE/DX = 0.0 ! ! D48 D(11,5,6,8) -50.077 -DE/DX = 0.0 ! ! D49 D(30,5,6,1) 71.803 -DE/DX = 0.0 ! ! D50 D(30,5,6,7) -50.1548 -DE/DX = 0.0 ! ! D51 D(30,5,6,8) -169.7856 -DE/DX = 0.0 ! ! D52 D(4,5,11,10) -71.1204 -DE/DX = 0.0 ! ! D53 D(4,5,11,12) 166.7311 -DE/DX = 0.0 ! ! D54 D(4,5,11,13) 47.2396 -DE/DX = 0.0 ! ! D55 D(6,5,11,10) 50.2011 -DE/DX = 0.0 ! ! D56 D(6,5,11,12) -71.9474 -DE/DX = 0.0 ! ! D57 D(6,5,11,13) 168.5612 -DE/DX = 0.0 ! ! D58 D(30,5,11,10) 169.6765 -DE/DX = 0.0 ! ! D59 D(30,5,11,12) 47.5281 -DE/DX = 0.0 ! ! D60 D(30,5,11,13) -71.9634 -DE/DX = 0.0 ! ! D61 D(1,6,8,9) 179.2372 -DE/DX = 0.0 ! ! D62 D(5,6,8,9) 56.4434 -DE/DX = 0.0 ! ! D63 D(7,6,8,9) -63.1462 -DE/DX = 0.0 ! ! D64 D(6,8,9,10) -60.6728 -DE/DX = 0.0 ! ! D65 D(6,8,9,14) 179.616 -DE/DX = 0.0 ! ! D66 D(6,8,9,29) 58.8938 -DE/DX = 0.0 ! ! D67 D(8,9,10,11) 59.5949 -DE/DX = 0.0 ! ! D68 D(14,9,10,11) 178.9396 -DE/DX = 0.0 ! ! D69 D(29,9,10,11) -59.2242 -DE/DX = 0.0 ! ! D70 D(8,9,14,15) -109.7781 -DE/DX = 0.0 ! ! D71 D(8,9,14,19) 69.0316 -DE/DX = 0.0 ! ! D72 D(10,9,14,15) 129.5162 -DE/DX = 0.0 ! ! D73 D(10,9,14,19) -51.6741 -DE/DX = 0.0 ! ! D74 D(29,9,14,15) 8.9077 -DE/DX = 0.0 ! ! D75 D(29,9,14,19) -172.2827 -DE/DX = 0.0 ! ! D76 D(9,10,11,5) -55.7167 -DE/DX = 0.0 ! ! D77 D(9,10,11,12) 65.6318 -DE/DX = 0.0 ! ! D78 D(9,10,11,13) -176.4669 -DE/DX = 0.0 ! ! D79 D(9,14,15,16) 178.8143 -DE/DX = 0.0 ! ! D80 D(9,14,15,28) -1.1915 -DE/DX = 0.0 ! ! D81 D(19,14,15,16) -0.0081 -DE/DX = 0.0 ! ! D82 D(19,14,15,28) 179.9861 -DE/DX = 0.0 ! ! D83 D(9,14,19,18) -178.8769 -DE/DX = 0.0 ! ! D84 D(9,14,19,20) 1.5953 -DE/DX = 0.0 ! ! D85 D(15,14,19,18) -0.0421 -DE/DX = 0.0 ! ! D86 D(15,14,19,20) -179.5699 -DE/DX = 0.0 ! ! D87 D(14,15,16,17) 0.0049 -DE/DX = 0.0 ! ! D88 D(14,15,16,27) 179.9034 -DE/DX = 0.0 ! ! D89 D(28,15,16,17) -179.9894 -DE/DX = 0.0 ! ! D90 D(28,15,16,27) -0.0909 -DE/DX = 0.0 ! ! D91 D(15,16,17,18) 0.0476 -DE/DX = 0.0 ! ! D92 D(15,16,17,22) 179.9494 -DE/DX = 0.0 ! ! D93 D(27,16,17,18) -179.8491 -DE/DX = 0.0 ! ! D94 D(27,16,17,22) 0.0526 -DE/DX = 0.0 ! ! D95 D(16,17,18,19) -0.0976 -DE/DX = 0.0 ! ! D96 D(16,17,18,21) 179.8637 -DE/DX = 0.0 ! ! D97 D(22,17,18,19) 179.9919 -DE/DX = 0.0 ! ! D98 D(22,17,18,21) -0.0467 -DE/DX = 0.0 ! ! D99 D(16,17,22,23) 0.2244 -DE/DX = 0.0 ! ! D100 D(18,17,22,23) -179.8702 -DE/DX = 0.0 ! ! D101 D(17,18,19,14) 0.0951 -DE/DX = 0.0 ! ! D102 D(17,18,19,20) 179.6178 -DE/DX = 0.0 ! ! D103 D(21,18,19,14) -179.8651 -DE/DX = 0.0 ! ! D104 D(21,18,19,20) -0.3424 -DE/DX = 0.0 ! ! D105 D(17,22,23,24) 179.8489 -DE/DX = 0.0 ! ! D106 D(17,22,23,25) -61.348 -DE/DX = 0.0 ! ! D107 D(17,22,23,26) 61.0426 -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 0.134422D+01 0.341668D+01 0.113968D+02 x 0.106644D+01 0.271062D+01 0.904167D+01 y 0.496830D+00 0.126282D+01 0.421230D+01 z -0.650231D+00 -0.165272D+01 -0.551289D+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 0.166268D+03 0.246383D+02 0.274139D+02 aniso 0.973329D+02 0.144232D+02 0.160480D+02 xx 0.146183D+03 0.216620D+02 0.241022D+02 yx -0.464475D+02 -0.688281D+01 -0.765816D+01 yy 0.200898D+03 0.297700D+02 0.331236D+02 zx 0.182071D+01 0.269801D+00 0.300194D+00 zy -0.949254D+01 -0.140665D+01 -0.156511D+01 zz 0.151723D+03 0.224830D+02 0.250158D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00346210 -0.01392450 -0.00062879 6 2.30188175 -1.11603201 -1.41190217 6 4.67384686 -0.97499798 0.25811511 8 4.35069327 -2.13157202 2.63362282 6 2.30051707 -1.15824708 4.10360541 6 -0.19812374 -1.20169429 2.63626027 1 -1.65090993 -0.19260771 3.73908496 8 -1.00233120 -3.75740266 2.24206499 6 -1.24991436 -5.14137055 4.53955108 8 1.08541002 -5.26844659 5.82018155 6 2.05292372 -2.83785475 6.43617382 1 0.81044411 -1.89438318 7.81874269 1 3.90099461 -3.14758535 7.30305317 6 -2.11313727 -7.77312066 3.91733775 6 -4.54257453 -8.58230898 4.52079958 6 -5.36932524 -11.01517301 3.90364094 6 -3.72329389 -12.66552270 2.65680300 6 -1.26722911 -11.86349754 2.04300771 6 -0.47775372 -9.44521974 2.66635576 1 1.42233382 -8.82684119 2.20410154 1 -0.02289269 -13.17912856 1.07933471 8 -4.31218458 -15.07659504 1.96081302 6 -6.76637610 -15.99803356 2.52246749 1 -6.82275734 -17.93077222 1.80429726 1 -7.12555688 -16.01601839 4.56617152 1 -8.23655851 -14.87490620 1.58281970 1 -7.27086368 -11.59043228 4.40153472 1 -5.83151560 -7.30825587 5.49056268 1 -2.64314018 -4.15123801 5.74356182 1 2.71422265 0.79174379 4.69070418 8 5.27185874 1.63668839 0.47108110 1 6.92734541 1.77528935 1.24633343 1 6.23494993 -2.00755362 -0.62837099 1 1.93051482 -3.10912894 -1.81841436 8 2.75809858 0.06822859 -3.76318370 1 3.42691756 1.73405226 -3.37108322 1 0.27999024 2.02730396 0.21600439 8 -2.28390598 -0.32231257 -1.34439347 1 -2.73387665 -2.09625264 -1.16776290 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.134422D+01 0.341668D+01 0.113968D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.134422D+01 0.341668D+01 0.113968D+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 0.166268D+03 0.246383D+02 0.274139D+02 aniso 0.973329D+02 0.144232D+02 0.160480D+02 xx 0.167018D+03 0.247495D+02 0.275375D+02 yx 0.403311D+02 0.597645D+01 0.664970D+01 yy 0.202075D+03 0.299444D+02 0.333176D+02 zx -0.117772D+02 -0.174520D+01 -0.194180D+01 zy 0.911309D+01 0.135042D+01 0.150255D+01 zz 0.129711D+03 0.192212D+02 0.213865D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C14H18O7\ZDANOVSKAIA\12-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\Galacto-Eq C14H18O7\\0,1\C,-0.0006653222,0.006205055,0.0043378 594\C,-0.0080899445,0.0193241908,1.5460750206\C,1.4305005686,0.0301342 192,2.0868150388\O,2.2083756051,1.0842278957,1.5692872281\C,2.30261843 97,1.1185043628,0.1419284451\C,0.9207224938,1.1136957828,-0.5229585294 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A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 3 hours 27 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 17 minutes 16.6 seconds. File lengths (MBytes): RWF= 543 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 12 22:57:30 2021.