Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/373240/Gau-1160852.inp" -scrdir="/scratch/webmo-1704971/373240/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1160853. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=358000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C9H16O4 ethyl levulinate acetal (85 °C) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 2 B5 1 A4 3 D3 0 H 5 B6 6 A5 2 D4 0 H 5 B7 6 A6 2 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 C 2 B10 1 A9 3 D8 0 C 11 B11 2 A10 1 D9 0 C 12 B12 11 A11 2 D10 0 O 13 B13 12 A12 11 D11 0 O 13 B14 12 A13 11 D12 0 C 15 B15 13 A14 12 D13 0 C 16 B16 15 A15 13 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 13 D18 0 H 16 B21 15 A20 13 D19 0 H 12 B22 11 A21 2 D20 0 H 12 B23 11 A22 2 D21 0 H 11 B24 2 A23 1 D22 0 H 11 B25 2 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.52149 B2 1.43494 B3 1.42635 B4 1.51962 B5 1.43568 B6 1.09637 B7 1.09019 B8 1.08986 B9 1.09609 B10 1.53107 B11 1.52611 B12 1.51293 B13 1.20639 B14 1.34983 B15 1.44811 B16 1.51296 B17 1.09237 B18 1.0915 B19 1.09148 B20 1.09136 B21 1.09122 B22 1.09201 B23 1.09504 B24 1.09071 B25 1.09275 B26 1.09029 B27 1.0908 B28 1.09139 A1 108.0289 A2 107.81627 A3 102.2696 A4 110.09143 A5 110.80836 A6 108.34633 A7 114.12612 A8 111.5909 A9 114.49998 A10 113.90856 A11 112.90436 A12 125.76558 A13 110.829 A14 116.20799 A15 107.67609 A16 109.64531 A17 111.06457 A18 111.06748 A19 108.57969 A20 108.5686 A21 112.41534 A22 110.17306 A23 107.92097 A24 108.32256 A25 109.49255 A26 110.8998 A27 110.25408 D1 133.15772 D2 -31.07498 D3 115.52099 D4 91.90849 D5 -148.08338 D6 151.90958 D7 -83.3805 D8 -123.89329 D9 59.15404 D10 170.06927 D11 -12.71891 D12 168.17571 D13 178.11025 D14 -179.9058 D15 179.97926 D16 -60.40434 D17 60.34562 D18 -58.35553 D19 58.52917 D20 -67.58489 D21 50.47376 D22 -179.02606 D23 -64.29649 D24 -62.14801 D25 57.34023 D26 178.15263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 estimate D2E/DX2 ! ! R2 R(1,27) 1.0903 estimate D2E/DX2 ! ! R3 R(1,28) 1.0908 estimate D2E/DX2 ! ! R4 R(1,29) 1.0914 estimate D2E/DX2 ! ! R5 R(2,3) 1.4349 estimate D2E/DX2 ! ! R6 R(2,6) 1.4357 estimate D2E/DX2 ! ! R7 R(2,11) 1.5311 estimate D2E/DX2 ! ! R8 R(3,4) 1.4263 estimate D2E/DX2 ! ! R9 R(4,5) 1.5196 estimate D2E/DX2 ! ! R10 R(4,9) 1.0899 estimate D2E/DX2 ! ! R11 R(4,10) 1.0961 estimate D2E/DX2 ! ! R12 R(5,6) 1.4256 estimate D2E/DX2 ! ! R13 R(5,7) 1.0964 estimate D2E/DX2 ! ! R14 R(5,8) 1.0902 estimate D2E/DX2 ! ! R15 R(11,12) 1.5261 estimate D2E/DX2 ! ! R16 R(11,25) 1.0907 estimate D2E/DX2 ! ! R17 R(11,26) 1.0927 estimate D2E/DX2 ! ! R18 R(12,13) 1.5129 estimate D2E/DX2 ! ! R19 R(12,23) 1.092 estimate D2E/DX2 ! ! R20 R(12,24) 1.095 estimate D2E/DX2 ! ! R21 R(13,14) 1.2064 estimate D2E/DX2 ! ! R22 R(13,15) 1.3498 estimate D2E/DX2 ! ! R23 R(15,16) 1.4481 estimate D2E/DX2 ! ! R24 R(16,17) 1.513 estimate D2E/DX2 ! ! R25 R(16,21) 1.0914 estimate D2E/DX2 ! ! R26 R(16,22) 1.0912 estimate D2E/DX2 ! ! R27 R(17,18) 1.0924 estimate D2E/DX2 ! ! R28 R(17,19) 1.0915 estimate D2E/DX2 ! ! R29 R(17,20) 1.0915 estimate D2E/DX2 ! ! A1 A(2,1,27) 109.4925 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.8998 estimate D2E/DX2 ! ! A3 A(2,1,29) 110.2541 estimate D2E/DX2 ! ! A4 A(27,1,28) 108.3285 estimate D2E/DX2 ! ! A5 A(27,1,29) 108.8237 estimate D2E/DX2 ! ! A6 A(28,1,29) 108.9924 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.0289 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.0914 estimate D2E/DX2 ! ! A9 A(1,2,11) 114.5 estimate D2E/DX2 ! ! A10 A(3,2,6) 106.167 estimate D2E/DX2 ! ! A11 A(3,2,11) 110.743 estimate D2E/DX2 ! ! A12 A(6,2,11) 107.0006 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.8163 estimate D2E/DX2 ! ! A14 A(3,4,5) 102.2696 estimate D2E/DX2 ! ! A15 A(3,4,9) 108.199 estimate D2E/DX2 ! ! A16 A(3,4,10) 110.9849 estimate D2E/DX2 ! ! A17 A(5,4,9) 114.1261 estimate D2E/DX2 ! ! A18 A(5,4,10) 111.5909 estimate D2E/DX2 ! ! A19 A(9,4,10) 109.4394 estimate D2E/DX2 ! ! A20 A(4,5,6) 102.6078 estimate D2E/DX2 ! ! A21 A(4,5,7) 111.4619 estimate D2E/DX2 ! ! A22 A(4,5,8) 114.0225 estimate D2E/DX2 ! ! A23 A(6,5,7) 110.8084 estimate D2E/DX2 ! ! A24 A(6,5,8) 108.3463 estimate D2E/DX2 ! ! A25 A(7,5,8) 109.3855 estimate D2E/DX2 ! ! A26 A(2,6,5) 108.3906 estimate D2E/DX2 ! ! A27 A(2,11,12) 113.9086 estimate D2E/DX2 ! ! A28 A(2,11,25) 107.921 estimate D2E/DX2 ! ! A29 A(2,11,26) 108.3226 estimate D2E/DX2 ! ! A30 A(12,11,25) 109.5067 estimate D2E/DX2 ! ! A31 A(12,11,26) 110.5464 estimate D2E/DX2 ! ! A32 A(25,11,26) 106.3275 estimate D2E/DX2 ! ! A33 A(11,12,13) 112.9044 estimate D2E/DX2 ! ! A34 A(11,12,23) 112.4153 estimate D2E/DX2 ! ! A35 A(11,12,24) 110.1731 estimate D2E/DX2 ! ! A36 A(13,12,23) 107.8906 estimate D2E/DX2 ! ! A37 A(13,12,24) 107.0263 estimate D2E/DX2 ! ! A38 A(23,12,24) 106.061 estimate D2E/DX2 ! ! A39 A(12,13,14) 125.7656 estimate D2E/DX2 ! ! A40 A(12,13,15) 110.829 estimate D2E/DX2 ! ! A41 A(14,13,15) 123.3991 estimate D2E/DX2 ! ! A42 A(13,15,16) 116.208 estimate D2E/DX2 ! ! A43 A(15,16,17) 107.6761 estimate D2E/DX2 ! ! A44 A(15,16,21) 108.5797 estimate D2E/DX2 ! ! A45 A(15,16,22) 108.5686 estimate D2E/DX2 ! ! A46 A(17,16,21) 112.0747 estimate D2E/DX2 ! ! A47 A(17,16,22) 112.0923 estimate D2E/DX2 ! ! A48 A(21,16,22) 107.7493 estimate D2E/DX2 ! ! A49 A(16,17,18) 109.6453 estimate D2E/DX2 ! ! A50 A(16,17,19) 111.0646 estimate D2E/DX2 ! ! A51 A(16,17,20) 111.0675 estimate D2E/DX2 ! ! A52 A(18,17,19) 108.2695 estimate D2E/DX2 ! ! A53 A(18,17,20) 108.2819 estimate D2E/DX2 ! ! A54 A(19,17,20) 108.4232 estimate D2E/DX2 ! ! D1 D(27,1,2,3) -62.148 estimate D2E/DX2 ! ! D2 D(27,1,2,6) 53.373 estimate D2E/DX2 ! ! D3 D(27,1,2,11) 173.9587 estimate D2E/DX2 ! ! D4 D(28,1,2,3) 57.3402 estimate D2E/DX2 ! ! D5 D(28,1,2,6) 172.8612 estimate D2E/DX2 ! ! D6 D(28,1,2,11) -66.5531 estimate D2E/DX2 ! ! D7 D(29,1,2,3) 178.1526 estimate D2E/DX2 ! ! D8 D(29,1,2,6) -66.3264 estimate D2E/DX2 ! ! D9 D(29,1,2,11) 54.2593 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 133.1577 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 15.0917 estimate D2E/DX2 ! ! D12 D(11,2,3,4) -100.7136 estimate D2E/DX2 ! ! D13 D(1,2,6,5) -107.9702 estimate D2E/DX2 ! ! D14 D(3,2,6,5) 8.7196 estimate D2E/DX2 ! ! D15 D(11,2,6,5) 127.0298 estimate D2E/DX2 ! ! D16 D(1,2,11,12) 59.154 estimate D2E/DX2 ! ! D17 D(1,2,11,25) -179.0261 estimate D2E/DX2 ! ! D18 D(1,2,11,26) -64.2965 estimate D2E/DX2 ! ! D19 D(3,2,11,12) -63.2775 estimate D2E/DX2 ! ! D20 D(3,2,11,25) 58.5424 estimate D2E/DX2 ! ! D21 D(3,2,11,26) 173.272 estimate D2E/DX2 ! ! D22 D(6,2,11,12) -178.5634 estimate D2E/DX2 ! ! D23 D(6,2,11,25) -56.7435 estimate D2E/DX2 ! ! D24 D(6,2,11,26) 57.986 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -31.075 estimate D2E/DX2 ! ! D26 D(2,3,4,9) -151.8606 estimate D2E/DX2 ! ! D27 D(2,3,4,10) 88.052 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 35.319 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -83.3061 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 152.2432 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 151.9096 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 33.2845 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -91.1662 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -83.3805 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 157.9944 estimate D2E/DX2 ! ! D36 D(10,4,5,8) 33.5437 estimate D2E/DX2 ! ! D37 D(4,5,6,2) -27.1751 estimate D2E/DX2 ! ! D38 D(7,5,6,2) 91.9085 estimate D2E/DX2 ! ! D39 D(8,5,6,2) -148.0834 estimate D2E/DX2 ! ! D40 D(2,11,12,13) 170.0693 estimate D2E/DX2 ! ! D41 D(2,11,12,23) -67.5849 estimate D2E/DX2 ! ! D42 D(2,11,12,24) 50.4738 estimate D2E/DX2 ! ! D43 D(25,11,12,13) 49.1301 estimate D2E/DX2 ! ! D44 D(25,11,12,23) 171.476 estimate D2E/DX2 ! ! D45 D(25,11,12,24) -70.4654 estimate D2E/DX2 ! ! D46 D(26,11,12,13) -67.6958 estimate D2E/DX2 ! ! D47 D(26,11,12,23) 54.65 estimate D2E/DX2 ! ! D48 D(26,11,12,24) 172.7087 estimate D2E/DX2 ! ! D49 D(11,12,13,14) -12.7189 estimate D2E/DX2 ! ! D50 D(11,12,13,15) 168.1757 estimate D2E/DX2 ! ! D51 D(23,12,13,14) -137.5654 estimate D2E/DX2 ! ! D52 D(23,12,13,15) 43.3293 estimate D2E/DX2 ! ! D53 D(24,12,13,14) 108.6751 estimate D2E/DX2 ! ! D54 D(24,12,13,15) -70.4303 estimate D2E/DX2 ! ! D55 D(12,13,15,16) 178.1103 estimate D2E/DX2 ! ! D56 D(14,13,15,16) -1.0203 estimate D2E/DX2 ! ! D57 D(13,15,16,17) -179.9058 estimate D2E/DX2 ! ! D58 D(13,15,16,21) -58.3555 estimate D2E/DX2 ! ! D59 D(13,15,16,22) 58.5292 estimate D2E/DX2 ! ! D60 D(15,16,17,18) 179.9793 estimate D2E/DX2 ! ! D61 D(15,16,17,19) -60.4043 estimate D2E/DX2 ! ! D62 D(15,16,17,20) 60.3456 estimate D2E/DX2 ! ! D63 D(21,16,17,18) 60.6319 estimate D2E/DX2 ! ! D64 D(21,16,17,19) -179.7517 estimate D2E/DX2 ! ! D65 D(21,16,17,20) -59.0018 estimate D2E/DX2 ! ! D66 D(22,16,17,18) -60.6766 estimate D2E/DX2 ! ! D67 D(22,16,17,19) 58.9398 estimate D2E/DX2 ! ! D68 D(22,16,17,20) 179.6898 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= 161 maximum allowed number of steps= 174. 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 1.521488 3 8 0 1.364483 0.000000 1.965597 4 6 0 1.491994 0.990584 2.983905 5 6 0 0.460155 2.022982 2.561161 6 8 0 -0.580907 1.216750 2.014670 7 1 0 0.862708 2.705501 1.803433 8 1 0 0.047668 2.602319 3.387437 9 1 0 2.518307 1.357201 2.975532 10 1 0 1.262422 0.571357 3.970288 11 6 0 -0.776925 -1.156479 2.156414 12 6 0 -0.261924 -2.537849 1.761968 13 6 0 -0.880554 -3.651893 2.577550 14 8 0 -1.524944 -3.512041 3.587785 15 8 0 -0.601454 -4.855942 2.034949 16 6 0 -1.103846 -6.011192 2.749107 17 6 0 -0.682828 -7.244886 1.981120 18 1 0 -1.046151 -8.138421 2.493820 19 1 0 -1.096112 -7.238173 0.970910 20 1 0 0.404297 -7.309934 1.908639 21 1 0 -0.695668 -5.998931 3.761186 22 1 0 -2.188998 -5.926702 2.827010 23 1 0 -0.432624 -2.760147 0.706541 24 1 0 0.821322 -2.594051 1.912059 25 1 0 -0.721915 -1.042962 3.239807 26 1 0 -1.831161 -1.049592 1.889467 27 1 0 0.480176 0.908734 -0.363812 28 1 0 0.549921 -0.857914 -0.389127 29 1 0 -1.023369 -0.033008 -0.377820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521488 0.000000 3 O 2.392777 1.434937 0.000000 4 C 3.480085 2.312135 1.426348 0.000000 5 C 3.296020 2.320586 2.294550 1.519621 0.000000 6 O 2.424218 1.435675 2.295089 2.299454 1.425648 7 H 3.363982 2.853681 2.756413 2.174961 1.096373 8 H 4.271892 3.202515 3.244641 2.201500 1.090187 9 H 4.127669 3.209066 2.047749 1.089860 2.202489 10 H 4.205157 2.813677 2.087020 1.096087 2.176347 11 C 2.567329 1.531073 2.441205 3.231504 3.435572 12 C 3.100615 2.562638 3.021149 4.125433 4.686287 13 C 4.555816 3.902174 4.330242 5.229408 5.831121 14 O 5.247103 4.350801 4.828531 5.453459 5.969175 15 O 5.299333 4.919914 5.239264 6.282110 6.980222 16 C 6.701529 6.233775 6.545300 7.471170 8.187146 17 C 7.541847 7.291494 7.528618 8.576620 9.356080 18 H 8.575982 8.262793 8.504356 9.487945 10.272663 19 H 7.384800 7.341372 7.709415 8.857928 9.524697 20 H 7.565811 7.331335 7.372946 8.440254 9.355866 21 H 7.114608 6.441069 6.592081 7.365009 8.193111 22 H 6.921669 6.451504 6.963840 7.837294 8.383685 23 H 2.881801 2.910277 3.526078 4.791506 5.207206 24 H 3.325604 2.748857 2.650847 3.801087 4.676405 25 H 3.479264 2.135778 2.657901 3.016983 3.355273 26 H 2.832822 2.142476 3.364458 4.050120 3.891274 27 H 1.090287 2.147259 2.652157 3.498240 3.130082 28 H 1.090802 2.165382 2.635195 3.960025 4.124539 29 H 1.091386 2.157718 3.345823 4.321573 3.881436 6 7 8 9 10 6 O 0.000000 7 H 2.084473 0.000000 8 H 2.049242 1.784378 0.000000 9 H 3.247785 2.435721 2.797148 0.000000 10 H 2.763845 3.067508 2.437242 1.784471 0.000000 11 C 2.385525 4.210449 4.040289 4.224700 3.230247 12 C 3.776589 5.362764 5.399937 4.936986 4.107003 13 C 4.910225 6.637370 6.374377 6.066437 4.936386 14 O 5.072215 6.895116 6.316537 6.358636 4.958816 15 O 6.072761 7.705374 7.607643 7.015750 6.056001 16 C 7.283956 8.985676 8.713554 8.213676 7.100736 17 C 8.462317 10.071269 9.973906 9.232119 8.296653 18 H 9.378980 11.032272 10.833212 10.154026 9.130701 19 H 8.534671 10.168910 10.197211 9.537452 8.691819 20 H 8.584068 10.026473 10.028299 8.984794 8.191552 21 H 7.424927 9.056957 8.641397 8.065951 6.859047 22 H 7.367141 9.212794 8.835211 8.673870 7.446084 23 H 4.189141 5.723143 6.014476 5.550573 4.962272 24 H 4.061894 5.300827 5.456880 4.429799 3.801405 25 H 2.574323 4.315690 3.728555 4.040997 2.660305 26 H 2.591355 4.622235 4.371541 5.088227 4.065409 27 H 2.622584 2.841065 4.138497 3.937806 4.417030 28 H 3.370645 4.195603 5.146640 4.483549 4.642734 29 H 2.735266 3.976756 4.719028 5.071599 4.949358 11 12 13 14 15 11 C 0.000000 12 C 1.526105 0.000000 13 C 2.532822 1.512935 0.000000 14 O 2.856051 2.424433 1.206388 0.000000 15 O 3.705613 2.358676 1.349832 2.251711 0.000000 16 C 4.901673 3.707747 2.376043 2.669543 1.448110 17 C 6.091657 4.730897 3.647523 4.150261 2.390936 18 H 6.995273 5.702370 4.490364 4.778012 3.344098 19 H 6.204378 4.838873 3.935627 4.573400 2.655540 20 H 6.270701 4.820597 3.934406 4.578809 2.655102 21 H 5.102082 4.020460 2.635102 2.627240 2.072485 22 H 5.019829 4.041319 2.636099 2.617315 2.072242 23 H 2.189160 1.092007 2.120501 3.171761 2.487072 24 H 2.163496 1.095038 2.111466 3.025843 2.674985 25 H 1.090712 2.151810 2.696344 2.619599 4.000626 26 H 1.092748 2.166487 2.854659 3.006942 4.002704 27 H 3.492412 4.116866 5.594865 6.259303 6.336834 28 H 2.886077 2.847540 4.318998 5.212032 4.815188 29 H 2.783031 3.381231 4.674499 5.299176 5.409266 16 17 18 19 20 16 C 0.000000 17 C 1.512964 0.000000 18 H 2.143269 1.092369 0.000000 19 H 2.160446 1.091500 1.769801 0.000000 20 H 2.160466 1.091479 1.769923 1.770794 0.000000 21 H 1.091359 2.172834 2.511269 3.079240 2.522020 22 H 1.091221 2.172944 2.511735 2.521798 3.079272 23 H 3.897679 4.669051 5.700580 4.534625 4.779753 24 H 4.010458 4.888508 5.879281 5.111770 4.734287 25 H 5.006992 6.328482 7.141930 6.608219 6.505021 26 H 5.087773 6.301486 7.157721 6.299411 6.647519 27 H 7.751436 8.563458 9.609722 8.404657 8.527385 28 H 6.256175 6.923233 7.991533 6.728063 6.850510 29 H 6.747061 7.595509 8.599102 7.330673 7.760141 21 22 23 24 25 21 H 0.000000 22 H 1.762934 0.000000 23 H 4.459795 4.196226 0.000000 24 H 4.160978 4.583201 1.747354 0.000000 25 H 4.983388 5.116020 3.074060 2.559369 0.000000 26 H 5.411897 4.979281 2.506235 3.069451 1.747537 27 H 8.131055 8.001814 3.929319 4.191118 4.270855 28 H 6.723589 6.598320 2.405072 2.895391 3.849801 29 H 7.268494 6.809205 2.993678 3.899407 3.768037 26 27 28 29 26 H 0.000000 27 H 3.775524 0.000000 28 H 3.301254 1.768206 0.000000 29 H 2.612769 1.774182 1.776469 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -2.064803 1.986362 -0.364301 2 6 0 -1.975950 0.475434 -0.208967 3 8 0 -2.219870 0.155482 1.168414 4 6 0 -3.154914 -0.920919 1.207440 5 6 0 -3.985742 -0.672369 -0.040437 6 8 0 -3.022861 -0.159805 -0.958375 7 1 0 -4.777456 0.063128 0.144677 8 1 0 -4.422796 -1.574236 -0.469538 9 1 0 -3.717115 -0.849840 2.138393 10 1 0 -2.641691 -1.888461 1.164193 11 6 0 -0.653595 -0.134741 -0.681460 12 6 0 0.573198 0.409308 0.045167 13 6 0 1.833274 -0.369500 -0.262465 14 8 0 1.882866 -1.440698 -0.815138 15 8 0 2.924559 0.287054 0.184837 16 6 0 4.196044 -0.377538 -0.011796 17 6 0 5.275108 0.517719 0.556708 18 1 0 6.251234 0.045321 0.425226 19 1 0 5.291280 1.483727 0.048831 20 1 0 5.119523 0.691182 1.623024 21 1 0 4.162425 -1.347321 0.487659 22 1 0 4.332532 -0.557712 -1.079350 23 1 0 0.762842 1.459424 -0.186720 24 1 0 0.422722 0.360716 1.128728 25 1 0 -0.712283 -1.214497 -0.538857 26 1 0 -0.565276 0.028556 -1.758322 27 1 0 -3.070217 2.320100 -0.106450 28 1 0 -1.356811 2.487816 0.296865 29 1 0 -1.852176 2.273302 -1.395600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1352102 0.2928005 0.2848907 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 844.9289067129 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 4.22D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.702690124 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0040 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16756 -19.13529 -19.13223 -19.11107 -10.29981 Alpha occ. eigenvalues -- -10.27864 -10.22982 -10.22601 -10.22516 -10.18401 Alpha occ. eigenvalues -- -10.17145 -10.16942 -10.16303 -1.10775 -1.09273 Alpha occ. eigenvalues -- -1.02185 -0.99854 -0.82122 -0.78980 -0.76102 Alpha occ. eigenvalues -- -0.71366 -0.68403 -0.64381 -0.62923 -0.57923 Alpha occ. eigenvalues -- -0.56272 -0.52444 -0.51334 -0.50272 -0.49326 Alpha occ. eigenvalues -- -0.47659 -0.46806 -0.46714 -0.43813 -0.42866 Alpha occ. eigenvalues -- -0.42485 -0.40768 -0.40509 -0.39922 -0.39246 Alpha occ. eigenvalues -- -0.37666 -0.37540 -0.36322 -0.35859 -0.35459 Alpha occ. eigenvalues -- -0.34466 -0.34110 -0.30892 -0.28203 -0.27905 Alpha occ. eigenvalues -- -0.26334 Alpha virt. eigenvalues -- -0.00016 0.00372 0.00791 0.01454 0.02308 Alpha virt. eigenvalues -- 0.02711 0.03301 0.03618 0.04079 0.04432 Alpha virt. eigenvalues -- 0.05004 0.05523 0.06415 0.06680 0.07369 Alpha virt. eigenvalues -- 0.07616 0.07940 0.08414 0.08699 0.09440 Alpha virt. eigenvalues -- 0.09688 0.10373 0.10923 0.11611 0.12481 Alpha virt. eigenvalues -- 0.12806 0.13434 0.13821 0.14242 0.14538 Alpha virt. eigenvalues -- 0.15125 0.15648 0.15929 0.16387 0.17241 Alpha virt. eigenvalues -- 0.17491 0.18274 0.18500 0.19019 0.19343 Alpha virt. eigenvalues -- 0.19509 0.20177 0.20266 0.21407 0.21706 Alpha virt. eigenvalues -- 0.21998 0.22759 0.22929 0.23606 0.23741 Alpha virt. eigenvalues -- 0.24209 0.24568 0.25056 0.25404 0.25957 Alpha virt. eigenvalues -- 0.26301 0.26719 0.26890 0.28066 0.28269 Alpha virt. eigenvalues -- 0.28285 0.29385 0.29498 0.30187 0.31456 Alpha virt. eigenvalues -- 0.32396 0.32773 0.33060 0.33983 0.34565 Alpha virt. eigenvalues -- 0.34877 0.35293 0.35794 0.36903 0.38273 Alpha virt. eigenvalues -- 0.38758 0.39038 0.40018 0.40553 0.40795 Alpha virt. eigenvalues -- 0.41782 0.43440 0.43913 0.44944 0.45960 Alpha virt. eigenvalues -- 0.47055 0.47248 0.49136 0.49704 0.50319 Alpha virt. eigenvalues -- 0.51075 0.51439 0.51591 0.53906 0.54859 Alpha virt. eigenvalues -- 0.55153 0.55422 0.55787 0.56426 0.58878 Alpha virt. eigenvalues -- 0.59657 0.60195 0.61152 0.61311 0.62113 Alpha virt. eigenvalues -- 0.62302 0.62641 0.64006 0.64526 0.64809 Alpha virt. eigenvalues -- 0.65661 0.66613 0.67346 0.67457 0.68382 Alpha virt. eigenvalues -- 0.69802 0.70528 0.71552 0.71810 0.72611 Alpha virt. eigenvalues -- 0.73059 0.74561 0.75545 0.75920 0.76620 Alpha virt. eigenvalues -- 0.78855 0.79112 0.80203 0.81349 0.83486 Alpha virt. eigenvalues -- 0.84066 0.85937 0.87905 0.89382 0.89750 Alpha virt. eigenvalues -- 0.91242 0.92322 0.92735 0.93558 0.94391 Alpha virt. eigenvalues -- 0.96031 0.98844 0.98980 1.00784 1.02178 Alpha virt. eigenvalues -- 1.03424 1.05499 1.05793 1.06574 1.07918 Alpha virt. eigenvalues -- 1.09671 1.11013 1.12135 1.12658 1.13041 Alpha virt. eigenvalues -- 1.13871 1.14251 1.15830 1.16875 1.17563 Alpha virt. eigenvalues -- 1.18960 1.19579 1.20310 1.21286 1.22813 Alpha virt. eigenvalues -- 1.23461 1.24682 1.25048 1.26063 1.26985 Alpha virt. eigenvalues -- 1.27973 1.28573 1.29660 1.30066 1.32072 Alpha virt. eigenvalues -- 1.33047 1.34910 1.36513 1.37259 1.39507 Alpha virt. eigenvalues -- 1.39907 1.40763 1.42354 1.44067 1.45046 Alpha virt. eigenvalues -- 1.46204 1.48654 1.49901 1.51852 1.53382 Alpha virt. eigenvalues -- 1.56365 1.58193 1.58925 1.59888 1.60633 Alpha virt. eigenvalues -- 1.64770 1.65912 1.68942 1.70287 1.71717 Alpha virt. eigenvalues -- 1.72145 1.73642 1.74226 1.75766 1.77387 Alpha virt. eigenvalues -- 1.78403 1.79942 1.82303 1.83847 1.83977 Alpha virt. eigenvalues -- 1.84488 1.87506 1.89635 1.90353 1.92652 Alpha virt. eigenvalues -- 1.93833 1.95761 2.00547 2.03581 2.04525 Alpha virt. eigenvalues -- 2.08015 2.10048 2.10921 2.13426 2.14228 Alpha virt. eigenvalues -- 2.16496 2.16937 2.19371 2.20629 2.21505 Alpha virt. eigenvalues -- 2.22152 2.22825 2.24699 2.25060 2.25511 Alpha virt. eigenvalues -- 2.27798 2.28754 2.29040 2.29603 2.30364 Alpha virt. eigenvalues -- 2.31668 2.32988 2.34485 2.36380 2.37658 Alpha virt. eigenvalues -- 2.37936 2.38659 2.39844 2.40508 2.42858 Alpha virt. eigenvalues -- 2.46126 2.46636 2.46888 2.48078 2.48854 Alpha virt. eigenvalues -- 2.51767 2.53415 2.54260 2.56358 2.58436 Alpha virt. eigenvalues -- 2.62083 2.66002 2.68080 2.68261 2.69742 Alpha virt. eigenvalues -- 2.70251 2.74624 2.76012 2.77191 2.79475 Alpha virt. eigenvalues -- 2.80031 2.80880 2.84925 2.87728 2.88614 Alpha virt. eigenvalues -- 2.89479 2.91179 2.93965 2.95109 2.98842 Alpha virt. eigenvalues -- 3.03550 3.10356 3.12342 3.18364 3.19021 Alpha virt. eigenvalues -- 3.22135 3.23927 3.26777 3.27682 3.28543 Alpha virt. eigenvalues -- 3.29381 3.30680 3.31921 3.32362 3.33872 Alpha virt. eigenvalues -- 3.35621 3.36737 3.37138 3.38400 3.39307 Alpha virt. eigenvalues -- 3.39979 3.41596 3.42303 3.46722 3.47505 Alpha virt. eigenvalues -- 3.49280 3.49988 3.51097 3.51602 3.53691 Alpha virt. eigenvalues -- 3.55349 3.56062 3.56891 3.57675 3.59534 Alpha virt. eigenvalues -- 3.61080 3.63485 3.63771 3.66249 3.67388 Alpha virt. eigenvalues -- 3.67751 3.69673 3.70045 3.73085 3.74380 Alpha virt. eigenvalues -- 3.75193 3.79892 3.84730 3.86096 3.91829 Alpha virt. eigenvalues -- 3.95812 3.97767 4.02981 4.04956 4.07091 Alpha virt. eigenvalues -- 4.11549 4.18672 4.20238 4.22021 4.22740 Alpha virt. eigenvalues -- 4.23260 4.24406 4.25924 4.28206 4.30734 Alpha virt. eigenvalues -- 4.33841 4.38638 4.49333 4.50075 4.50260 Alpha virt. eigenvalues -- 4.60236 5.02410 5.08906 5.19540 5.21722 Alpha virt. eigenvalues -- 5.31978 5.40333 5.44340 5.53839 5.55388 Alpha virt. eigenvalues -- 5.77839 5.82259 6.10276 6.79101 6.90319 Alpha virt. eigenvalues -- 6.95067 6.97557 7.01537 7.03869 7.09009 Alpha virt. eigenvalues -- 7.10342 7.12736 7.14137 7.15926 7.19297 Alpha virt. eigenvalues -- 7.19887 7.22853 7.26537 7.37729 7.45285 Alpha virt. eigenvalues -- 7.51003 7.51678 7.58018 23.83674 23.91628 Alpha virt. eigenvalues -- 23.92197 23.97193 24.01465 24.03156 24.04895 Alpha virt. eigenvalues -- 24.12519 24.16900 50.00497 50.01861 50.04546 Alpha virt. eigenvalues -- 50.08140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.264313 -0.519625 -0.249950 -0.168930 0.127710 -0.155396 2 C -0.519625 9.277240 0.469025 -0.331485 -0.211800 0.491612 3 O -0.249950 0.469025 8.145758 0.227858 -0.093231 -0.021883 4 C -0.168930 -0.331485 0.227858 5.130822 0.027381 -0.073132 5 C 0.127710 -0.211800 -0.093231 0.027381 5.232382 0.211380 6 O -0.155396 0.491612 -0.021883 -0.073132 0.211380 8.135306 7 H 0.045154 -0.004294 -0.009369 -0.063401 0.462381 -0.066579 8 H -0.017722 -0.018532 0.009673 -0.022976 0.398134 -0.037805 9 H 0.023060 0.006187 -0.044266 0.403477 -0.023164 0.008170 10 H -0.026063 -0.058609 -0.053310 0.470316 -0.064460 -0.006514 11 C -1.083401 -2.434233 -0.072279 0.291196 -0.018870 -0.182368 12 C -0.061594 0.200303 0.038049 0.030406 -0.074016 0.002370 13 C -0.087330 -0.429451 -0.013818 0.027455 0.002479 0.013797 14 O -0.003637 0.014096 0.000146 -0.001285 0.002511 0.000160 15 O -0.000700 -0.000901 0.000046 -0.000014 -0.000058 -0.000001 16 C -0.004505 -0.000525 -0.000248 -0.000170 0.000684 0.000064 17 C 0.000305 -0.002340 -0.000015 0.000042 -0.000084 0.000001 18 H 0.000001 0.000012 -0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000015 -0.000122 0.000000 0.000001 -0.000000 0.000000 20 H 0.000008 0.000037 0.000000 -0.000001 -0.000000 -0.000000 21 H -0.000051 -0.000951 0.000004 0.000019 -0.000007 0.000000 22 H 0.000205 0.000021 -0.000000 -0.000002 -0.000005 0.000001 23 H 0.007788 0.004426 -0.001498 -0.000963 0.000093 -0.000363 24 H 0.006855 0.005457 0.000445 0.001046 0.000198 0.000467 25 H 0.016276 0.007350 -0.014474 0.000080 -0.009467 -0.005821 26 H -0.004582 -0.044980 0.007260 -0.001799 0.004901 0.003737 27 H 0.388912 -0.034919 -0.002147 -0.007475 0.004414 -0.006515 28 H 0.403388 -0.080400 0.000420 0.005511 -0.006740 0.010297 29 H 0.400501 -0.072479 0.009367 -0.000129 0.007320 -0.001704 7 8 9 10 11 12 1 C 0.045154 -0.017722 0.023060 -0.026063 -1.083401 -0.061594 2 C -0.004294 -0.018532 0.006187 -0.058609 -2.434233 0.200303 3 O -0.009369 0.009673 -0.044266 -0.053310 -0.072279 0.038049 4 C -0.063401 -0.022976 0.403477 0.470316 0.291196 0.030406 5 C 0.462381 0.398134 -0.023164 -0.064460 -0.018870 -0.074016 6 O -0.066579 -0.037805 0.008170 -0.006514 -0.182368 0.002370 7 H 0.622702 -0.053334 -0.007332 0.006842 -0.036716 -0.001098 8 H -0.053334 0.593352 0.003692 -0.006232 0.037953 0.001623 9 H -0.007332 0.003692 0.589770 -0.051304 -0.018048 -0.000772 10 H 0.006842 -0.006232 -0.051304 0.613813 0.051618 0.005047 11 C -0.036716 0.037953 -0.018048 0.051618 8.993777 -0.735966 12 C -0.001098 0.001623 -0.000772 0.005047 -0.735966 7.261402 13 C -0.000183 0.000343 -0.001087 0.004112 0.495526 -1.131772 14 O 0.000002 -0.000004 0.000000 0.000044 -0.075546 0.188812 15 O 0.000000 -0.000000 -0.000001 0.000006 -0.022968 -0.097762 16 C 0.000001 -0.000003 -0.000007 0.000052 -0.057027 -0.093171 17 C -0.000000 0.000000 -0.000000 0.000001 0.009744 -0.046010 18 H -0.000000 -0.000000 0.000000 -0.000000 0.000129 0.001234 19 H 0.000000 -0.000000 -0.000000 0.000000 -0.000648 0.000552 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000193 -0.000642 21 H 0.000000 0.000000 0.000000 0.000000 -0.003889 0.002175 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000631 -0.002069 23 H 0.000001 -0.000001 0.000006 -0.000017 -0.063172 0.437305 24 H 0.000025 -0.000007 0.000002 0.000026 -0.061463 0.463362 25 H 0.000103 -0.000071 -0.000203 0.001885 0.420664 -0.122752 26 H 0.000057 -0.000105 0.000047 -0.000205 0.454658 -0.067106 27 H 0.000560 -0.000060 -0.000000 0.000026 0.026693 0.002532 28 H -0.000347 0.000077 -0.000102 0.000043 0.014933 0.012518 29 H 0.000059 -0.000009 -0.000006 0.000110 0.037101 -0.001042 13 14 15 16 17 18 1 C -0.087330 -0.003637 -0.000700 -0.004505 0.000305 0.000001 2 C -0.429451 0.014096 -0.000901 -0.000525 -0.002340 0.000012 3 O -0.013818 0.000146 0.000046 -0.000248 -0.000015 -0.000000 4 C 0.027455 -0.001285 -0.000014 -0.000170 0.000042 -0.000000 5 C 0.002479 0.002511 -0.000058 0.000684 -0.000084 -0.000000 6 O 0.013797 0.000160 -0.000001 0.000064 0.000001 -0.000000 7 H -0.000183 0.000002 0.000000 0.000001 -0.000000 -0.000000 8 H 0.000343 -0.000004 -0.000000 -0.000003 0.000000 -0.000000 9 H -0.001087 0.000000 -0.000001 -0.000007 -0.000000 0.000000 10 H 0.004112 0.000044 0.000006 0.000052 0.000001 -0.000000 11 C 0.495526 -0.075546 -0.022968 -0.057027 0.009744 0.000129 12 C -1.131772 0.188812 -0.097762 -0.093171 -0.046010 0.001234 13 C 6.273825 0.281332 0.197308 -0.124491 0.098378 0.005672 14 O 0.281332 8.171559 -0.067812 -0.071669 0.010288 0.000451 15 O 0.197308 -0.067812 8.381692 0.136051 -0.040915 0.011273 16 C -0.124491 -0.071669 0.136051 5.251560 0.037568 -0.055803 17 C 0.098378 0.010288 -0.040915 0.037568 5.253852 0.414956 18 H 0.005672 0.000451 0.011273 -0.055803 0.414956 0.555636 19 H -0.006022 -0.000183 -0.001608 -0.028480 0.414000 -0.027233 20 H -0.003189 -0.000186 -0.001545 -0.032500 0.415819 -0.027170 21 H -0.013292 -0.000266 -0.038750 0.444187 -0.037582 -0.003233 22 H -0.006327 -0.000284 -0.036990 0.432074 -0.035153 -0.003256 23 H -0.039494 -0.000241 0.001503 0.002392 -0.001792 0.000001 24 H -0.063588 -0.004589 0.003891 -0.002148 -0.000225 0.000000 25 H 0.047417 0.003828 -0.000085 0.002544 -0.000231 -0.000000 26 H 0.003965 -0.000650 0.000546 -0.000312 -0.000081 -0.000000 27 H 0.001095 0.000008 0.000010 0.000019 -0.000002 -0.000000 28 H 0.009400 -0.000057 -0.000068 -0.000181 0.000074 -0.000000 29 H -0.002892 0.000052 0.000010 0.000023 0.000001 -0.000000 19 20 21 22 23 24 1 C 0.000015 0.000008 -0.000051 0.000205 0.007788 0.006855 2 C -0.000122 0.000037 -0.000951 0.000021 0.004426 0.005457 3 O 0.000000 0.000000 0.000004 -0.000000 -0.001498 0.000445 4 C 0.000001 -0.000001 0.000019 -0.000002 -0.000963 0.001046 5 C -0.000000 -0.000000 -0.000007 -0.000005 0.000093 0.000198 6 O 0.000000 -0.000000 0.000000 0.000001 -0.000363 0.000467 7 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000025 8 H -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000007 9 H -0.000000 0.000000 0.000000 -0.000000 0.000006 0.000002 10 H 0.000000 -0.000000 0.000000 -0.000000 -0.000017 0.000026 11 C -0.000648 -0.000193 -0.003889 0.000631 -0.063172 -0.061463 12 C 0.000552 -0.000642 0.002175 -0.002069 0.437305 0.463362 13 C -0.006022 -0.003189 -0.013292 -0.006327 -0.039494 -0.063588 14 O -0.000183 -0.000186 -0.000266 -0.000284 -0.000241 -0.004589 15 O -0.001608 -0.001545 -0.038750 -0.036990 0.001503 0.003891 16 C -0.028480 -0.032500 0.444187 0.432074 0.002392 -0.002148 17 C 0.414000 0.415819 -0.037582 -0.035153 -0.001792 -0.000225 18 H -0.027233 -0.027170 -0.003233 -0.003256 0.000001 0.000000 19 H 0.558332 -0.031726 0.006913 -0.007387 -0.000030 0.000012 20 H -0.031726 0.558091 -0.007400 0.006921 0.000015 -0.000022 21 H 0.006913 -0.007400 0.567468 -0.043039 -0.000059 0.000145 22 H -0.007387 0.006921 -0.043039 0.566073 0.000181 -0.000021 23 H -0.000030 0.000015 -0.000059 0.000181 0.562366 -0.036005 24 H 0.000012 -0.000022 0.000145 -0.000021 -0.036005 0.528555 25 H 0.000000 0.000000 -0.000005 0.000018 0.007493 -0.003825 26 H 0.000001 -0.000000 0.000013 -0.000001 -0.008005 0.006670 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000028 -0.000129 28 H -0.000000 -0.000000 0.000000 0.000000 -0.001456 0.000340 29 H 0.000000 0.000000 0.000000 0.000000 0.000106 -0.000019 25 26 27 28 29 1 C 0.016276 -0.004582 0.388912 0.403388 0.400501 2 C 0.007350 -0.044980 -0.034919 -0.080400 -0.072479 3 O -0.014474 0.007260 -0.002147 0.000420 0.009367 4 C 0.000080 -0.001799 -0.007475 0.005511 -0.000129 5 C -0.009467 0.004901 0.004414 -0.006740 0.007320 6 O -0.005821 0.003737 -0.006515 0.010297 -0.001704 7 H 0.000103 0.000057 0.000560 -0.000347 0.000059 8 H -0.000071 -0.000105 -0.000060 0.000077 -0.000009 9 H -0.000203 0.000047 -0.000000 -0.000102 -0.000006 10 H 0.001885 -0.000205 0.000026 0.000043 0.000110 11 C 0.420664 0.454658 0.026693 0.014933 0.037101 12 C -0.122752 -0.067106 0.002532 0.012518 -0.001042 13 C 0.047417 0.003965 0.001095 0.009400 -0.002892 14 O 0.003828 -0.000650 0.000008 -0.000057 0.000052 15 O -0.000085 0.000546 0.000010 -0.000068 0.000010 16 C 0.002544 -0.000312 0.000019 -0.000181 0.000023 17 C -0.000231 -0.000081 -0.000002 0.000074 0.000001 18 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000000 0.000001 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H -0.000005 0.000013 -0.000000 0.000000 0.000000 22 H 0.000018 -0.000001 -0.000000 0.000000 0.000000 23 H 0.007493 -0.008005 0.000028 -0.001456 0.000106 24 H -0.003825 0.006670 -0.000129 0.000340 -0.000019 25 H 0.539155 -0.031931 -0.000292 -0.000170 0.000197 26 H -0.031931 0.548876 -0.000212 0.000603 -0.000545 27 H -0.000292 -0.000212 0.548866 -0.024478 -0.023749 28 H -0.000170 0.000603 -0.024478 0.554057 -0.029607 29 H 0.000197 -0.000545 -0.023749 -0.029607 0.543195 Mulliken charges: 1 1 C -0.301004 2 C -0.230120 3 O -0.331564 4 C 0.056153 5 C 0.019936 6 O -0.319281 7 H 0.104765 8 H 0.112015 9 H 0.111883 10 H 0.112775 11 C 0.032167 12 C -0.211917 13 C 0.460832 14 O -0.446879 15 O -0.422159 16 C 0.164021 17 C -0.490599 18 H 0.127331 19 H 0.123613 20 H 0.123683 21 H 0.127600 22 H 0.128411 23 H 0.129392 24 H 0.154548 25 H 0.142319 26 H 0.129182 27 H 0.126816 28 H 0.131945 29 H 0.134140 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091897 2 C -0.230120 3 O -0.331564 4 C 0.280810 5 C 0.236716 6 O -0.319281 11 C 0.303667 12 C 0.072023 13 C 0.460832 14 O -0.446879 15 O -0.422159 16 C 0.420031 17 C -0.115972 Electronic spatial extent (au): = 3962.4433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0267 Y= 0.8894 Z= 1.3063 Tot= 1.5805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5858 YY= -80.8334 ZZ= -82.6589 XY= 4.5770 XZ= -2.2519 YZ= -5.0395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1069 YY= -5.1407 ZZ= -6.9662 XY= 4.5770 XZ= -2.2519 YZ= -5.0395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.0254 YYY= 1.2235 ZZZ= 1.8679 XYY= -14.8660 XXY= -17.6552 XXZ= 18.8085 XZZ= 5.7648 YZZ= -0.6832 YYZ= 3.8596 XYZ= -1.3323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3906.6223 YYYY= -502.8467 ZZZZ= -329.9986 XXXY= 16.4395 XXXZ= -65.5623 YYYX= 16.8969 YYYZ= -3.9312 ZZZX= -14.8929 ZZZY= -4.5298 XXYY= -806.3690 XXZZ= -803.6867 YYZZ= -141.2739 XXYZ= -20.9445 YYXZ= 7.2730 ZZXY= 9.4406 N-N= 8.449289067129D+02 E-N=-3.218646292947D+03 KE= 6.511127230529D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001232 -0.000001257 -0.000001507 2 6 0.000005478 -0.000001401 -0.000003017 3 8 -0.000004958 0.000002897 0.000004355 4 6 0.000000653 -0.000007196 -0.000005853 5 6 -0.000007431 -0.000000164 -0.000001685 6 8 0.000003077 0.000004609 0.000004285 7 1 0.000000063 0.000000630 -0.000000431 8 1 -0.000000000 0.000000249 -0.000000855 9 1 -0.000000721 0.000000186 0.000000337 10 1 -0.000000306 0.000000220 0.000001047 11 6 -0.000001992 -0.000000247 0.000002826 12 6 0.000000444 -0.000001658 0.000001642 13 6 0.000006403 -0.000011812 -0.000008824 14 8 -0.000003511 0.000001466 0.000004660 15 8 -0.000001114 0.000012734 0.000002163 16 6 -0.000002107 -0.000004683 0.000003903 17 6 0.000000891 0.000001565 -0.000000909 18 1 0.000000102 0.000000275 0.000000502 19 1 0.000000475 -0.000000374 -0.000000005 20 1 0.000000073 0.000000099 0.000000510 21 1 0.000000029 0.000001071 -0.000000217 22 1 0.000001357 0.000000936 -0.000000768 23 1 0.000001128 0.000000622 -0.000001023 24 1 0.000000263 0.000000876 -0.000001294 25 1 -0.000001433 -0.000000268 -0.000000150 26 1 0.000001611 0.000000714 0.000000362 27 1 0.000000138 0.000000046 -0.000000360 28 1 -0.000000039 -0.000000086 -0.000000450 29 1 0.000000198 -0.000000047 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012734 RMS 0.000003104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012578 RMS 0.000001673 Search for a local minimum. Step number 1 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00355 0.00421 0.00482 0.00594 0.00595 Eigenvalues --- 0.00967 0.01017 0.01055 0.01319 0.02355 Eigenvalues --- 0.03430 0.04027 0.04738 0.04811 0.04815 Eigenvalues --- 0.05089 0.05262 0.05360 0.05666 0.05667 Eigenvalues --- 0.05669 0.05672 0.05817 0.05832 0.06092 Eigenvalues --- 0.08267 0.08563 0.09022 0.09591 0.10349 Eigenvalues --- 0.10957 0.11066 0.11282 0.11978 0.12363 Eigenvalues --- 0.12901 0.13601 0.15047 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19306 Eigenvalues --- 0.21911 0.21926 0.21930 0.22119 0.24998 Eigenvalues --- 0.25000 0.25000 0.28565 0.29325 0.29786 Eigenvalues --- 0.30224 0.31054 0.31057 0.34086 0.34119 Eigenvalues --- 0.34237 0.34497 0.34540 0.34582 0.34640 Eigenvalues --- 0.34642 0.34653 0.34656 0.34672 0.34720 Eigenvalues --- 0.34730 0.34780 0.34791 0.34829 0.36634 Eigenvalues --- 0.37797 0.38494 0.40700 0.41070 0.55057 Eigenvalues --- 1.01678 RFO step: Lambda= 0.00000000D+00 EMin= 3.54905341D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87520 0.00000 0.00000 0.00000 0.00000 2.87520 R2 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R3 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R4 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R5 2.71164 -0.00001 0.00000 -0.00001 -0.00001 2.71162 R6 2.71303 0.00000 0.00000 0.00001 0.00001 2.71304 R7 2.89331 -0.00000 0.00000 -0.00000 -0.00000 2.89331 R8 2.69541 -0.00001 0.00000 -0.00002 -0.00002 2.69539 R9 2.87167 0.00000 0.00000 0.00001 0.00001 2.87168 R10 2.05954 -0.00000 0.00000 -0.00000 -0.00000 2.05954 R11 2.07130 0.00000 0.00000 0.00000 0.00000 2.07131 R12 2.69408 -0.00001 0.00000 -0.00001 -0.00001 2.69407 R13 2.07184 0.00000 0.00000 0.00000 0.00000 2.07185 R14 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06015 R15 2.88392 -0.00000 0.00000 -0.00000 -0.00000 2.88392 R16 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R17 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R18 2.85903 -0.00000 0.00000 -0.00000 -0.00000 2.85903 R19 2.06359 0.00000 0.00000 0.00000 0.00000 2.06360 R20 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 R21 2.27974 0.00001 0.00000 0.00001 0.00001 2.27975 R22 2.55081 -0.00001 0.00000 -0.00002 -0.00002 2.55079 R23 2.73653 0.00000 0.00000 0.00001 0.00001 2.73654 R24 2.85909 -0.00000 0.00000 -0.00000 -0.00000 2.85909 R25 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R26 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 R27 2.06428 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R28 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R29 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A1 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A2 1.93557 0.00000 0.00000 0.00001 0.00001 1.93557 A3 1.92430 -0.00000 0.00000 -0.00001 -0.00001 1.92429 A4 1.89069 -0.00000 0.00000 0.00000 0.00000 1.89069 A5 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A6 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A7 1.88546 0.00000 0.00000 0.00000 0.00000 1.88546 A8 1.92146 0.00000 0.00000 0.00001 0.00001 1.92147 A9 1.99840 0.00000 0.00000 0.00000 0.00000 1.99840 A10 1.85296 0.00000 0.00000 0.00000 0.00000 1.85297 A11 1.93283 -0.00000 0.00000 -0.00002 -0.00002 1.93281 A12 1.86751 -0.00000 0.00000 -0.00000 -0.00000 1.86751 A13 1.88175 0.00000 0.00000 0.00000 0.00000 1.88175 A14 1.78494 0.00000 0.00000 0.00001 0.00001 1.78495 A15 1.88843 -0.00000 0.00000 -0.00000 -0.00000 1.88843 A16 1.93705 0.00000 0.00000 0.00000 0.00000 1.93706 A17 1.99188 -0.00000 0.00000 -0.00000 -0.00000 1.99187 A18 1.94763 -0.00000 0.00000 -0.00000 -0.00000 1.94763 A19 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A20 1.79084 -0.00000 0.00000 -0.00001 -0.00001 1.79084 A21 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A22 1.99007 0.00000 0.00000 0.00000 0.00000 1.99007 A23 1.93397 0.00000 0.00000 0.00000 0.00000 1.93397 A24 1.89100 0.00000 0.00000 0.00000 0.00000 1.89100 A25 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A26 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A27 1.98808 -0.00001 0.00000 -0.00003 -0.00003 1.98805 A28 1.88358 0.00000 0.00000 0.00001 0.00001 1.88359 A29 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89058 A30 1.91125 0.00000 0.00000 0.00001 0.00001 1.91126 A31 1.92940 0.00000 0.00000 0.00001 0.00001 1.92941 A32 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A33 1.97055 -0.00000 0.00000 -0.00000 -0.00000 1.97055 A34 1.96202 -0.00000 0.00000 -0.00001 -0.00001 1.96201 A35 1.92288 -0.00000 0.00000 -0.00000 -0.00000 1.92288 A36 1.88305 0.00000 0.00000 0.00001 0.00001 1.88306 A37 1.86796 0.00000 0.00000 0.00001 0.00001 1.86797 A38 1.85111 -0.00000 0.00000 -0.00001 -0.00001 1.85110 A39 2.19502 -0.00000 0.00000 -0.00000 -0.00000 2.19502 A40 1.93433 -0.00000 0.00000 -0.00000 -0.00000 1.93433 A41 2.15372 0.00000 0.00000 0.00000 0.00000 2.15372 A42 2.02821 -0.00000 0.00000 -0.00001 -0.00001 2.02820 A43 1.87930 -0.00000 0.00000 -0.00001 -0.00001 1.87929 A44 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A45 1.89488 -0.00000 0.00000 -0.00001 -0.00001 1.89487 A46 1.95607 0.00000 0.00000 0.00001 0.00001 1.95608 A47 1.95638 0.00000 0.00000 0.00001 0.00001 1.95638 A48 1.88058 -0.00000 0.00000 0.00000 0.00000 1.88059 A49 1.91367 -0.00000 0.00000 -0.00001 -0.00001 1.91367 A50 1.93844 0.00000 0.00000 0.00000 0.00000 1.93845 A51 1.93849 -0.00000 0.00000 -0.00000 -0.00000 1.93849 A52 1.88966 0.00000 0.00000 0.00000 0.00000 1.88966 A53 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A54 1.89234 -0.00000 0.00000 0.00000 0.00000 1.89234 D1 -1.08469 -0.00000 0.00000 0.00000 0.00000 -1.08469 D2 0.93153 -0.00000 0.00000 0.00001 0.00001 0.93155 D3 3.03615 0.00000 0.00000 0.00002 0.00002 3.03617 D4 1.00078 -0.00000 0.00000 0.00001 0.00001 1.00078 D5 3.01700 0.00000 0.00000 0.00002 0.00002 3.01702 D6 -1.16157 0.00000 0.00000 0.00003 0.00003 -1.16154 D7 3.10935 -0.00000 0.00000 0.00001 0.00001 3.10936 D8 -1.15761 0.00000 0.00000 0.00002 0.00002 -1.15760 D9 0.94700 0.00000 0.00000 0.00002 0.00002 0.94703 D10 2.32404 0.00000 0.00000 0.00000 0.00000 2.32405 D11 0.26340 -0.00000 0.00000 -0.00001 -0.00001 0.26339 D12 -1.75778 0.00000 0.00000 -0.00000 -0.00000 -1.75779 D13 -1.88444 -0.00000 0.00000 0.00000 0.00000 -1.88443 D14 0.15219 0.00000 0.00000 0.00001 0.00001 0.15220 D15 2.21709 -0.00000 0.00000 -0.00001 -0.00001 2.21708 D16 1.03243 0.00000 0.00000 0.00002 0.00002 1.03245 D17 -3.12459 -0.00000 0.00000 0.00002 0.00002 -3.12457 D18 -1.12219 -0.00000 0.00000 0.00002 0.00002 -1.12216 D19 -1.10440 -0.00000 0.00000 0.00003 0.00003 -1.10438 D20 1.02176 -0.00000 0.00000 0.00003 0.00003 1.02179 D21 3.02417 -0.00000 0.00000 0.00003 0.00003 3.02420 D22 -3.11652 0.00000 0.00000 0.00003 0.00003 -3.11649 D23 -0.99036 0.00000 0.00000 0.00004 0.00004 -0.99033 D24 1.01205 0.00000 0.00000 0.00004 0.00004 1.01208 D25 -0.54236 0.00000 0.00000 0.00001 0.00001 -0.54236 D26 -2.65047 0.00000 0.00000 0.00001 0.00001 -2.65046 D27 1.53680 0.00000 0.00000 0.00001 0.00001 1.53681 D28 0.61643 0.00000 0.00000 0.00000 0.00000 0.61643 D29 -1.45397 0.00000 0.00000 0.00000 0.00000 -1.45396 D30 2.65715 0.00000 0.00000 0.00000 0.00000 2.65715 D31 2.65132 0.00000 0.00000 0.00000 0.00000 2.65133 D32 0.58092 0.00000 0.00000 0.00001 0.00001 0.58093 D33 -1.59115 0.00000 0.00000 0.00001 0.00001 -1.59114 D34 -1.45526 -0.00000 0.00000 -0.00000 -0.00000 -1.45527 D35 2.75752 -0.00000 0.00000 -0.00000 -0.00000 2.75752 D36 0.58545 -0.00000 0.00000 -0.00000 -0.00000 0.58545 D37 -0.47430 0.00000 0.00000 -0.00001 -0.00001 -0.47430 D38 1.60411 -0.00000 0.00000 -0.00001 -0.00001 1.60410 D39 -2.58454 0.00000 0.00000 -0.00001 -0.00001 -2.58455 D40 2.96827 0.00000 0.00000 0.00000 0.00000 2.96827 D41 -1.17958 0.00000 0.00000 0.00001 0.00001 -1.17957 D42 0.88093 -0.00000 0.00000 -0.00001 -0.00001 0.88092 D43 0.85748 0.00000 0.00000 -0.00000 -0.00000 0.85748 D44 2.99282 0.00000 0.00000 0.00000 0.00000 2.99282 D45 -1.22985 -0.00000 0.00000 -0.00002 -0.00002 -1.22987 D46 -1.18151 -0.00000 0.00000 -0.00001 -0.00001 -1.18153 D47 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D48 3.01433 -0.00000 0.00000 -0.00002 -0.00002 3.01431 D49 -0.22199 0.00000 0.00000 0.00002 0.00002 -0.22196 D50 2.93522 -0.00000 0.00000 -0.00004 -0.00004 2.93518 D51 -2.40097 0.00000 0.00000 0.00002 0.00002 -2.40094 D52 0.75624 -0.00000 0.00000 -0.00004 -0.00004 0.75620 D53 1.89674 0.00000 0.00000 0.00003 0.00003 1.89676 D54 -1.22924 -0.00000 0.00000 -0.00004 -0.00004 -1.22928 D55 3.10861 0.00000 0.00000 0.00005 0.00005 3.10866 D56 -0.01781 0.00000 0.00000 -0.00001 -0.00001 -0.01782 D57 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D58 -1.01850 0.00000 0.00000 0.00001 0.00001 -1.01849 D59 1.02153 -0.00000 0.00000 0.00001 0.00001 1.02153 D60 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D61 -1.05425 0.00000 0.00000 0.00001 0.00001 -1.05425 D62 1.05323 0.00000 0.00000 0.00001 0.00001 1.05324 D63 1.05823 0.00000 0.00000 0.00001 0.00001 1.05824 D64 -3.13726 0.00000 0.00000 0.00001 0.00001 -3.13725 D65 -1.02977 0.00000 0.00000 0.00001 0.00001 -1.02976 D66 -1.05901 -0.00000 0.00000 -0.00001 -0.00001 -1.05901 D67 1.02869 -0.00000 0.00000 -0.00001 -0.00001 1.02868 D68 3.13618 -0.00000 0.00000 -0.00001 -0.00001 3.13617 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-7.074282D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4349 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4357 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5311 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4263 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5196 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0899 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0961 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4256 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5261 -DE/DX = 0.0 ! ! R16 R(11,25) 1.0907 -DE/DX = 0.0 ! ! R17 R(11,26) 1.0927 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5129 -DE/DX = 0.0 ! ! R19 R(12,23) 1.092 -DE/DX = 0.0 ! ! R20 R(12,24) 1.095 -DE/DX = 0.0 ! ! R21 R(13,14) 1.2064 -DE/DX = 0.0 ! ! R22 R(13,15) 1.3498 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4481 -DE/DX = 0.0 ! ! R24 R(16,17) 1.513 -DE/DX = 0.0 ! ! R25 R(16,21) 1.0914 -DE/DX = 0.0 ! ! R26 R(16,22) 1.0912 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0924 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0915 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,27) 109.4925 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.8998 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.2541 -DE/DX = 0.0 ! ! A4 A(27,1,28) 108.3285 -DE/DX = 0.0 ! ! A5 A(27,1,29) 108.8237 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.9924 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0289 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.0914 -DE/DX = 0.0 ! ! A9 A(1,2,11) 114.5 -DE/DX = 0.0 ! ! A10 A(3,2,6) 106.167 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.743 -DE/DX = 0.0 ! ! A12 A(6,2,11) 107.0006 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.8163 -DE/DX = 0.0 ! ! A14 A(3,4,5) 102.2696 -DE/DX = 0.0 ! ! A15 A(3,4,9) 108.199 -DE/DX = 0.0 ! ! A16 A(3,4,10) 110.9849 -DE/DX = 0.0 ! ! A17 A(5,4,9) 114.1261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 111.5909 -DE/DX = 0.0 ! ! A19 A(9,4,10) 109.4394 -DE/DX = 0.0 ! ! A20 A(4,5,6) 102.6078 -DE/DX = 0.0 ! ! A21 A(4,5,7) 111.4619 -DE/DX = 0.0 ! ! A22 A(4,5,8) 114.0225 -DE/DX = 0.0 ! ! A23 A(6,5,7) 110.8084 -DE/DX = 0.0 ! ! A24 A(6,5,8) 108.3463 -DE/DX = 0.0 ! ! A25 A(7,5,8) 109.3855 -DE/DX = 0.0 ! ! A26 A(2,6,5) 108.3906 -DE/DX = 0.0 ! ! A27 A(2,11,12) 113.9086 -DE/DX = 0.0 ! ! A28 A(2,11,25) 107.921 -DE/DX = 0.0 ! ! A29 A(2,11,26) 108.3226 -DE/DX = 0.0 ! ! A30 A(12,11,25) 109.5067 -DE/DX = 0.0 ! ! A31 A(12,11,26) 110.5464 -DE/DX = 0.0 ! ! A32 A(25,11,26) 106.3275 -DE/DX = 0.0 ! ! A33 A(11,12,13) 112.9044 -DE/DX = 0.0 ! ! A34 A(11,12,23) 112.4153 -DE/DX = 0.0 ! ! A35 A(11,12,24) 110.1731 -DE/DX = 0.0 ! ! A36 A(13,12,23) 107.8906 -DE/DX = 0.0 ! ! A37 A(13,12,24) 107.0263 -DE/DX = 0.0 ! ! A38 A(23,12,24) 106.061 -DE/DX = 0.0 ! ! A39 A(12,13,14) 125.7656 -DE/DX = 0.0 ! ! A40 A(12,13,15) 110.829 -DE/DX = 0.0 ! ! A41 A(14,13,15) 123.3991 -DE/DX = 0.0 ! ! A42 A(13,15,16) 116.208 -DE/DX = 0.0 ! ! A43 A(15,16,17) 107.6761 -DE/DX = 0.0 ! ! A44 A(15,16,21) 108.5797 -DE/DX = 0.0 ! ! A45 A(15,16,22) 108.5686 -DE/DX = 0.0 ! ! A46 A(17,16,21) 112.0747 -DE/DX = 0.0 ! ! A47 A(17,16,22) 112.0923 -DE/DX = 0.0 ! ! A48 A(21,16,22) 107.7493 -DE/DX = 0.0 ! ! A49 A(16,17,18) 109.6453 -DE/DX = 0.0 ! ! A50 A(16,17,19) 111.0646 -DE/DX = 0.0 ! ! A51 A(16,17,20) 111.0675 -DE/DX = 0.0 ! ! A52 A(18,17,19) 108.2695 -DE/DX = 0.0 ! ! A53 A(18,17,20) 108.2819 -DE/DX = 0.0 ! ! A54 A(19,17,20) 108.4232 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) -62.148 -DE/DX = 0.0 ! ! D2 D(27,1,2,6) 53.373 -DE/DX = 0.0 ! ! D3 D(27,1,2,11) 173.9587 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 57.3402 -DE/DX = 0.0 ! ! D5 D(28,1,2,6) 172.8612 -DE/DX = 0.0 ! ! D6 D(28,1,2,11) -66.5531 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) 178.1526 -DE/DX = 0.0 ! ! D8 D(29,1,2,6) -66.3264 -DE/DX = 0.0 ! ! D9 D(29,1,2,11) 54.2593 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 133.1577 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 15.0917 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) -100.7136 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) -107.9702 -DE/DX = 0.0 ! ! D14 D(3,2,6,5) 8.7196 -DE/DX = 0.0 ! ! D15 D(11,2,6,5) 127.0298 -DE/DX = 0.0 ! ! D16 D(1,2,11,12) 59.154 -DE/DX = 0.0 ! ! D17 D(1,2,11,25) -179.0261 -DE/DX = 0.0 ! ! D18 D(1,2,11,26) -64.2965 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) -63.2775 -DE/DX = 0.0 ! ! D20 D(3,2,11,25) 58.5424 -DE/DX = 0.0 ! ! D21 D(3,2,11,26) 173.272 -DE/DX = 0.0 ! ! D22 D(6,2,11,12) -178.5634 -DE/DX = 0.0 ! ! D23 D(6,2,11,25) -56.7435 -DE/DX = 0.0 ! ! D24 D(6,2,11,26) 57.986 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -31.075 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) -151.8606 -DE/DX = 0.0 ! ! D27 D(2,3,4,10) 88.052 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 35.319 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -83.3061 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 152.2432 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 151.9096 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 33.2845 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -91.1662 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -83.3805 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 157.9944 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) 33.5437 -DE/DX = 0.0 ! ! D37 D(4,5,6,2) -27.1751 -DE/DX = 0.0 ! ! D38 D(7,5,6,2) 91.9085 -DE/DX = 0.0 ! ! D39 D(8,5,6,2) -148.0834 -DE/DX = 0.0 ! ! D40 D(2,11,12,13) 170.0693 -DE/DX = 0.0 ! ! D41 D(2,11,12,23) -67.5849 -DE/DX = 0.0 ! ! D42 D(2,11,12,24) 50.4738 -DE/DX = 0.0 ! ! D43 D(25,11,12,13) 49.1301 -DE/DX = 0.0 ! ! D44 D(25,11,12,23) 171.476 -DE/DX = 0.0 ! ! D45 D(25,11,12,24) -70.4654 -DE/DX = 0.0 ! ! D46 D(26,11,12,13) -67.6958 -DE/DX = 0.0 ! ! D47 D(26,11,12,23) 54.65 -DE/DX = 0.0 ! ! D48 D(26,11,12,24) 172.7087 -DE/DX = 0.0 ! ! D49 D(11,12,13,14) -12.7189 -DE/DX = 0.0 ! ! D50 D(11,12,13,15) 168.1757 -DE/DX = 0.0 ! ! D51 D(23,12,13,14) -137.5654 -DE/DX = 0.0 ! ! D52 D(23,12,13,15) 43.3293 -DE/DX = 0.0 ! ! D53 D(24,12,13,14) 108.6751 -DE/DX = 0.0 ! ! D54 D(24,12,13,15) -70.4303 -DE/DX = 0.0 ! ! D55 D(12,13,15,16) 178.1103 -DE/DX = 0.0 ! ! D56 D(14,13,15,16) -1.0203 -DE/DX = 0.0 ! ! D57 D(13,15,16,17) -179.9058 -DE/DX = 0.0 ! ! D58 D(13,15,16,21) -58.3555 -DE/DX = 0.0 ! ! D59 D(13,15,16,22) 58.5292 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) 179.9793 -DE/DX = 0.0 ! ! D61 D(15,16,17,19) -60.4043 -DE/DX = 0.0 ! ! D62 D(15,16,17,20) 60.3456 -DE/DX = 0.0 ! ! D63 D(21,16,17,18) 60.6319 -DE/DX = 0.0 ! ! D64 D(21,16,17,19) -179.7517 -DE/DX = 0.0 ! ! D65 D(21,16,17,20) -59.0018 -DE/DX = 0.0 ! ! D66 D(22,16,17,18) -60.6766 -DE/DX = 0.0 ! ! D67 D(22,16,17,19) 58.9398 -DE/DX = 0.0 ! ! D68 D(22,16,17,20) 179.6898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.521488 3 8 0 1.364483 -0.000000 1.965597 4 6 0 1.491994 0.990584 2.983905 5 6 0 0.460155 2.022982 2.561161 6 8 0 -0.580907 1.216750 2.014670 7 1 0 0.862708 2.705501 1.803433 8 1 0 0.047668 2.602319 3.387437 9 1 0 2.518307 1.357201 2.975532 10 1 0 1.262422 0.571357 3.970288 11 6 0 -0.776925 -1.156479 2.156414 12 6 0 -0.261924 -2.537849 1.761968 13 6 0 -0.880554 -3.651893 2.577550 14 8 0 -1.524944 -3.512041 3.587785 15 8 0 -0.601454 -4.855942 2.034949 16 6 0 -1.103846 -6.011192 2.749107 17 6 0 -0.682828 -7.244886 1.981120 18 1 0 -1.046151 -8.138421 2.493820 19 1 0 -1.096112 -7.238173 0.970910 20 1 0 0.404297 -7.309934 1.908639 21 1 0 -0.695668 -5.998931 3.761186 22 1 0 -2.188998 -5.926702 2.827010 23 1 0 -0.432624 -2.760147 0.706541 24 1 0 0.821322 -2.594051 1.912059 25 1 0 -0.721915 -1.042962 3.239807 26 1 0 -1.831161 -1.049592 1.889467 27 1 0 0.480176 0.908734 -0.363812 28 1 0 0.549921 -0.857914 -0.389127 29 1 0 -1.023369 -0.033008 -0.377820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521488 0.000000 3 O 2.392777 1.434937 0.000000 4 C 3.480085 2.312135 1.426348 0.000000 5 C 3.296020 2.320586 2.294550 1.519621 0.000000 6 O 2.424218 1.435675 2.295089 2.299454 1.425648 7 H 3.363982 2.853681 2.756413 2.174961 1.096373 8 H 4.271892 3.202515 3.244641 2.201500 1.090187 9 H 4.127669 3.209066 2.047749 1.089860 2.202489 10 H 4.205157 2.813677 2.087020 1.096087 2.176347 11 C 2.567329 1.531073 2.441205 3.231504 3.435572 12 C 3.100615 2.562638 3.021149 4.125433 4.686287 13 C 4.555816 3.902174 4.330242 5.229408 5.831121 14 O 5.247103 4.350801 4.828531 5.453459 5.969175 15 O 5.299333 4.919914 5.239264 6.282110 6.980222 16 C 6.701529 6.233775 6.545300 7.471170 8.187146 17 C 7.541847 7.291494 7.528618 8.576620 9.356080 18 H 8.575982 8.262793 8.504356 9.487945 10.272663 19 H 7.384800 7.341372 7.709415 8.857928 9.524697 20 H 7.565811 7.331335 7.372946 8.440254 9.355866 21 H 7.114608 6.441069 6.592081 7.365009 8.193111 22 H 6.921669 6.451504 6.963840 7.837294 8.383685 23 H 2.881801 2.910277 3.526078 4.791506 5.207206 24 H 3.325604 2.748857 2.650847 3.801087 4.676405 25 H 3.479264 2.135778 2.657901 3.016983 3.355273 26 H 2.832822 2.142476 3.364458 4.050120 3.891274 27 H 1.090287 2.147259 2.652157 3.498240 3.130082 28 H 1.090802 2.165382 2.635195 3.960025 4.124539 29 H 1.091386 2.157718 3.345823 4.321573 3.881436 6 7 8 9 10 6 O 0.000000 7 H 2.084473 0.000000 8 H 2.049242 1.784378 0.000000 9 H 3.247785 2.435721 2.797148 0.000000 10 H 2.763845 3.067508 2.437242 1.784471 0.000000 11 C 2.385525 4.210449 4.040289 4.224700 3.230247 12 C 3.776589 5.362764 5.399937 4.936986 4.107003 13 C 4.910225 6.637370 6.374377 6.066437 4.936386 14 O 5.072215 6.895116 6.316537 6.358636 4.958816 15 O 6.072761 7.705374 7.607643 7.015750 6.056001 16 C 7.283956 8.985676 8.713554 8.213676 7.100736 17 C 8.462317 10.071269 9.973906 9.232119 8.296653 18 H 9.378980 11.032272 10.833212 10.154026 9.130701 19 H 8.534671 10.168910 10.197211 9.537452 8.691819 20 H 8.584068 10.026473 10.028299 8.984794 8.191552 21 H 7.424927 9.056957 8.641397 8.065951 6.859047 22 H 7.367141 9.212794 8.835211 8.673870 7.446084 23 H 4.189141 5.723143 6.014476 5.550573 4.962272 24 H 4.061894 5.300827 5.456880 4.429799 3.801405 25 H 2.574323 4.315690 3.728555 4.040997 2.660305 26 H 2.591355 4.622235 4.371541 5.088227 4.065409 27 H 2.622584 2.841065 4.138497 3.937806 4.417030 28 H 3.370645 4.195603 5.146640 4.483549 4.642734 29 H 2.735266 3.976756 4.719028 5.071599 4.949358 11 12 13 14 15 11 C 0.000000 12 C 1.526105 0.000000 13 C 2.532822 1.512935 0.000000 14 O 2.856051 2.424433 1.206388 0.000000 15 O 3.705613 2.358676 1.349832 2.251711 0.000000 16 C 4.901673 3.707747 2.376043 2.669543 1.448110 17 C 6.091657 4.730897 3.647523 4.150261 2.390936 18 H 6.995273 5.702370 4.490364 4.778012 3.344098 19 H 6.204378 4.838873 3.935627 4.573400 2.655540 20 H 6.270701 4.820597 3.934406 4.578809 2.655102 21 H 5.102082 4.020460 2.635102 2.627240 2.072485 22 H 5.019829 4.041319 2.636099 2.617315 2.072242 23 H 2.189160 1.092007 2.120501 3.171761 2.487072 24 H 2.163496 1.095038 2.111466 3.025843 2.674985 25 H 1.090712 2.151810 2.696344 2.619599 4.000626 26 H 1.092748 2.166487 2.854659 3.006942 4.002704 27 H 3.492412 4.116866 5.594865 6.259303 6.336834 28 H 2.886077 2.847540 4.318998 5.212032 4.815188 29 H 2.783031 3.381231 4.674499 5.299176 5.409266 16 17 18 19 20 16 C 0.000000 17 C 1.512964 0.000000 18 H 2.143269 1.092369 0.000000 19 H 2.160446 1.091500 1.769801 0.000000 20 H 2.160466 1.091479 1.769923 1.770794 0.000000 21 H 1.091359 2.172834 2.511269 3.079240 2.522020 22 H 1.091221 2.172944 2.511735 2.521798 3.079272 23 H 3.897679 4.669051 5.700580 4.534625 4.779753 24 H 4.010458 4.888508 5.879281 5.111770 4.734287 25 H 5.006992 6.328482 7.141930 6.608219 6.505021 26 H 5.087773 6.301486 7.157721 6.299411 6.647519 27 H 7.751436 8.563458 9.609722 8.404657 8.527385 28 H 6.256175 6.923233 7.991533 6.728063 6.850510 29 H 6.747061 7.595509 8.599102 7.330673 7.760141 21 22 23 24 25 21 H 0.000000 22 H 1.762934 0.000000 23 H 4.459795 4.196226 0.000000 24 H 4.160978 4.583201 1.747354 0.000000 25 H 4.983388 5.116020 3.074060 2.559369 0.000000 26 H 5.411897 4.979281 2.506235 3.069451 1.747537 27 H 8.131055 8.001814 3.929319 4.191118 4.270855 28 H 6.723589 6.598320 2.405072 2.895391 3.849801 29 H 7.268494 6.809205 2.993678 3.899407 3.768037 26 27 28 29 26 H 0.000000 27 H 3.775524 0.000000 28 H 3.301254 1.768206 0.000000 29 H 2.612769 1.774182 1.776469 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -2.064803 1.986362 -0.364301 2 6 0 -1.975950 0.475434 -0.208967 3 8 0 -2.219870 0.155482 1.168414 4 6 0 -3.154914 -0.920919 1.207440 5 6 0 -3.985742 -0.672369 -0.040437 6 8 0 -3.022861 -0.159805 -0.958375 7 1 0 -4.777456 0.063128 0.144677 8 1 0 -4.422796 -1.574236 -0.469538 9 1 0 -3.717115 -0.849840 2.138393 10 1 0 -2.641691 -1.888461 1.164193 11 6 0 -0.653595 -0.134741 -0.681460 12 6 0 0.573198 0.409308 0.045167 13 6 0 1.833274 -0.369500 -0.262465 14 8 0 1.882866 -1.440698 -0.815138 15 8 0 2.924559 0.287054 0.184837 16 6 0 4.196044 -0.377538 -0.011796 17 6 0 5.275108 0.517719 0.556708 18 1 0 6.251234 0.045321 0.425226 19 1 0 5.291280 1.483727 0.048831 20 1 0 5.119523 0.691182 1.623024 21 1 0 4.162425 -1.347321 0.487659 22 1 0 4.332532 -0.557712 -1.079350 23 1 0 0.762842 1.459424 -0.186720 24 1 0 0.422722 0.360716 1.128728 25 1 0 -0.712283 -1.214497 -0.538857 26 1 0 -0.565276 0.028556 -1.758322 27 1 0 -3.070217 2.320100 -0.106450 28 1 0 -1.356811 2.487816 0.296865 29 1 0 -1.852176 2.273302 -1.395600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1352102 0.2928005 0.2848907 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,2,B5,1,A4,3,D3,0 H,5,B6,6,A5,2,D4,0 H,5,B7,6,A6,2,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 C,2,B10,1,A9,3,D8,0 C,11,B11,2,A10,1,D9,0 C,12,B12,11,A11,2,D10,0 O,13,B13,12,A12,11,D11,0 O,13,B14,12,A13,11,D12,0 C,15,B15,13,A14,12,D13,0 C,16,B16,15,A15,13,D14,0 H,17,B17,16,A16,15,D15,0 H,17,B18,16,A17,15,D16,0 H,17,B19,16,A18,15,D17,0 H,16,B20,15,A19,13,D18,0 H,16,B21,15,A20,13,D19,0 H,12,B22,11,A21,2,D20,0 H,12,B23,11,A22,2,D21,0 H,11,B24,2,A23,1,D22,0 H,11,B25,2,A24,1,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.52148839 B2=1.43493717 B3=1.42634828 B4=1.51962142 B5=1.4356753 B6=1.09637315 B7=1.09018712 B8=1.08986039 B9=1.09608653 B10=1.53107345 B11=1.52610523 B12=1.51293452 B13=1.20638798 B14=1.34983154 B15=1.44810952 B16=1.51296431 B17=1.09236869 B18=1.0914999 B19=1.09147878 B20=1.09135906 B21=1.09122096 B22=1.09200735 B23=1.0950382 B24=1.09071211 B25=1.09274788 B26=1.09028689 B27=1.09080212 B28=1.09138556 A1=108.0288981 A2=107.8162748 A3=102.2695988 A4=110.0914264 A5=110.8083581 A6=108.3463345 A7=114.1261162 A8=111.5908972 A9=114.4999788 A10=113.9085611 A11=112.9043574 A12=125.7655832 A13=110.8290029 A14=116.2079853 A15=107.6760868 A16=109.6453063 A17=111.064566 A18=111.0674755 A19=108.5796883 A20=108.5685984 A21=112.4153383 A22=110.1730597 A23=107.9209657 A24=108.3225612 A25=109.4925492 A26=110.8997959 A27=110.254083 D1=133.1577201 D2=-31.07498126 D3=115.5209879 D4=91.90849188 D5=-148.0833828 D6=151.9095807 D7=-83.38050212 D8=-123.8932903 D9=59.15403732 D10=170.0692715 D11=-12.71890688 D12=168.1757138 D13=178.1102501 D14=-179.9058001 D15=179.9792611 D16=-60.40434102 D17=60.34561511 D18=-58.35553386 D19=58.52917203 D20=-67.58488613 D21=50.47376469 D22=-179.026056 D23=-64.29648588 D24=-62.14800666 D25=57.34022878 D26=178.1526284 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\03-Apr -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358\\C9H16O4 ethy l levulinate acetal (85 °C)\\0,1\C,0.,0.,0.\C,0.,0.,1.521488392\O,1 .3644825213,0.,1.9655966182\C,1.4919938242,0.9905844186,2.9839054131\C ,0.4601547483,2.0229819738,2.5611611822\O,-0.5809074034,1.2167504664,2 .0146703765\H,0.8627080785,2.7055014706,1.8034329716\H,0.0476680092,2. 6023190576,3.3874366724\H,2.5183065781,1.3572009698,2.9755321373\H,1.2 624220548,0.571357203,3.9702882075\C,-0.7769249758,-1.1564788625,2.156 4136906\C,-0.2619239139,-2.5378490409,1.761967861\C,-0.8805538501,-3.6 518929274,2.57754992\O,-1.5249442367,-3.5120407972,3.5877847328\O,-0.6 01454116,-4.855941516,2.0349492186\C,-1.1038458913,-6.0111916818,2.749 1065723\C,-0.6828282251,-7.2448859774,1.9811199064\H,-1.0461507043,-8. 1384208659,2.4938201446\H,-1.0961120855,-7.2381730093,0.9709103129\H,0 .4042969612,-7.3099339151,1.9086387962\H,-0.6956682386,-5.9989307742,3 .7611862511\H,-2.1889982893,-5.9267023691,2.8270104696\H,-0.432624405, -2.7601467959,0.7065413634\H,0.821322378,-2.5940507494,1.9120594656\H, -0.7219150144,-1.042961645,3.2398068146\H,-1.8311606335,-1.0495924356, 1.8894672681\H,0.4801756129,0.9087342903,-0.3638115898\H,0.5499208155, -0.8579140921,-0.3891269359\H,-1.023369377,-0.0330076481,-0.3778201228 \\Version=ES64L-G16RevC.01\State=1-A\HF=-653.7026901\RMSD=9.305e-09\RM SF=3.104e-06\Dipole=0.5306783,-0.1355723,-0.2943892\Quadrupole=-4.7359 221,8.1832286,-3.4473064,4.3733388,3.9392371,2.0890313\PG=C01 [X(C9H16 O4)]\\@ The archive entry for this job was punched. MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 20 minutes 58.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.4 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 14:24:49 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=358000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/373240/Gau-1160853.chk" ------------------------------------------ C9H16O4 ethyl levulinate acetal (85 °C) ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.521488392 O,0,1.3644825213,0.,1.9655966182 C,0,1.4919938242,0.9905844186,2.9839054131 C,0,0.4601547483,2.0229819738,2.5611611822 O,0,-0.5809074034,1.2167504664,2.0146703765 H,0,0.8627080785,2.7055014706,1.8034329716 H,0,0.0476680092,2.6023190576,3.3874366724 H,0,2.5183065781,1.3572009698,2.9755321373 H,0,1.2624220548,0.571357203,3.9702882075 C,0,-0.7769249758,-1.1564788625,2.1564136906 C,0,-0.2619239139,-2.5378490409,1.761967861 C,0,-0.8805538501,-3.6518929274,2.57754992 O,0,-1.5249442367,-3.5120407972,3.5877847328 O,0,-0.601454116,-4.855941516,2.0349492186 C,0,-1.1038458913,-6.0111916818,2.7491065723 C,0,-0.6828282251,-7.2448859774,1.9811199064 H,0,-1.0461507043,-8.1384208659,2.4938201446 H,0,-1.0961120855,-7.2381730093,0.9709103129 H,0,0.4042969612,-7.3099339151,1.9086387962 H,0,-0.6956682386,-5.9989307742,3.7611862511 H,0,-2.1889982893,-5.9267023691,2.8270104696 H,0,-0.432624405,-2.7601467959,0.7065413634 H,0,0.821322378,-2.5940507494,1.9120594656 H,0,-0.7219150144,-1.042961645,3.2398068146 H,0,-1.8311606335,-1.0495924356,1.8894672681 H,0,0.4801756129,0.9087342903,-0.3638115898 H,0,0.5499208155,-0.8579140921,-0.3891269359 H,0,-1.023369377,-0.0330076481,-0.3778201228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 calculate D2E/DX2 analytically ! ! R2 R(1,27) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0908 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4349 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4357 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5311 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4263 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5196 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4256 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5261 calculate D2E/DX2 analytically ! ! R16 R(11,25) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(11,26) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5129 calculate D2E/DX2 analytically ! ! R19 R(12,23) 1.092 calculate D2E/DX2 analytically ! ! R20 R(12,24) 1.095 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.2064 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.3498 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4481 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.513 calculate D2E/DX2 analytically ! ! R25 R(16,21) 1.0914 calculate D2E/DX2 analytically ! ! R26 R(16,22) 1.0912 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.0924 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.0915 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,27) 109.4925 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 110.8998 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 110.2541 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 108.3285 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 108.8237 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 108.9924 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.0289 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 110.0914 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 114.5 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 106.167 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 110.743 calculate D2E/DX2 analytically ! ! A12 A(6,2,11) 107.0006 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.8163 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 102.2696 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 108.199 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 110.9849 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 114.1261 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 111.5909 calculate D2E/DX2 analytically ! ! A19 A(9,4,10) 109.4394 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 102.6078 calculate D2E/DX2 analytically ! ! A21 A(4,5,7) 111.4619 calculate D2E/DX2 analytically ! ! A22 A(4,5,8) 114.0225 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 110.8084 calculate D2E/DX2 analytically ! ! A24 A(6,5,8) 108.3463 calculate D2E/DX2 analytically ! ! A25 A(7,5,8) 109.3855 calculate D2E/DX2 analytically ! ! A26 A(2,6,5) 108.3906 calculate D2E/DX2 analytically ! ! A27 A(2,11,12) 113.9086 calculate D2E/DX2 analytically ! ! A28 A(2,11,25) 107.921 calculate D2E/DX2 analytically ! ! A29 A(2,11,26) 108.3226 calculate D2E/DX2 analytically ! ! A30 A(12,11,25) 109.5067 calculate D2E/DX2 analytically ! ! A31 A(12,11,26) 110.5464 calculate D2E/DX2 analytically ! ! A32 A(25,11,26) 106.3275 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 112.9044 calculate D2E/DX2 analytically ! ! A34 A(11,12,23) 112.4153 calculate D2E/DX2 analytically ! ! A35 A(11,12,24) 110.1731 calculate D2E/DX2 analytically ! ! A36 A(13,12,23) 107.8906 calculate D2E/DX2 analytically ! ! A37 A(13,12,24) 107.0263 calculate D2E/DX2 analytically ! ! A38 A(23,12,24) 106.061 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 125.7656 calculate D2E/DX2 analytically ! ! A40 A(12,13,15) 110.829 calculate D2E/DX2 analytically ! ! A41 A(14,13,15) 123.3991 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 116.208 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 107.6761 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 108.5797 calculate D2E/DX2 analytically ! ! A45 A(15,16,22) 108.5686 calculate D2E/DX2 analytically ! ! A46 A(17,16,21) 112.0747 calculate D2E/DX2 analytically ! ! A47 A(17,16,22) 112.0923 calculate D2E/DX2 analytically ! ! A48 A(21,16,22) 107.7493 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 109.6453 calculate D2E/DX2 analytically ! ! A50 A(16,17,19) 111.0646 calculate D2E/DX2 analytically ! ! A51 A(16,17,20) 111.0675 calculate D2E/DX2 analytically ! ! A52 A(18,17,19) 108.2695 calculate D2E/DX2 analytically ! ! A53 A(18,17,20) 108.2819 calculate D2E/DX2 analytically ! ! A54 A(19,17,20) 108.4232 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) -62.148 calculate D2E/DX2 analytically ! ! D2 D(27,1,2,6) 53.373 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,11) 173.9587 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) 57.3402 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,6) 172.8612 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,11) -66.5531 calculate D2E/DX2 analytically ! ! D7 D(29,1,2,3) 178.1526 calculate D2E/DX2 analytically ! ! D8 D(29,1,2,6) -66.3264 calculate D2E/DX2 analytically ! ! D9 D(29,1,2,11) 54.2593 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 133.1577 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 15.0917 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,4) -100.7136 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,5) -107.9702 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,5) 8.7196 calculate D2E/DX2 analytically ! ! D15 D(11,2,6,5) 127.0298 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,12) 59.154 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,25) -179.0261 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,26) -64.2965 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,12) -63.2775 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,25) 58.5424 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,26) 173.272 calculate D2E/DX2 analytically ! ! D22 D(6,2,11,12) -178.5634 calculate D2E/DX2 analytically ! ! D23 D(6,2,11,25) -56.7435 calculate D2E/DX2 analytically ! ! D24 D(6,2,11,26) 57.986 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -31.075 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,9) -151.8606 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,10) 88.052 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 35.319 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -83.3061 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 152.2432 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 151.9096 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 33.2845 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -91.1662 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -83.3805 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 157.9944 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) 33.5437 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,2) -27.1751 calculate D2E/DX2 analytically ! ! D38 D(7,5,6,2) 91.9085 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,2) -148.0834 calculate D2E/DX2 analytically ! ! D40 D(2,11,12,13) 170.0693 calculate D2E/DX2 analytically ! ! D41 D(2,11,12,23) -67.5849 calculate D2E/DX2 analytically ! ! D42 D(2,11,12,24) 50.4738 calculate D2E/DX2 analytically ! ! D43 D(25,11,12,13) 49.1301 calculate D2E/DX2 analytically ! ! D44 D(25,11,12,23) 171.476 calculate D2E/DX2 analytically ! ! D45 D(25,11,12,24) -70.4654 calculate D2E/DX2 analytically ! ! D46 D(26,11,12,13) -67.6958 calculate D2E/DX2 analytically ! ! D47 D(26,11,12,23) 54.65 calculate D2E/DX2 analytically ! ! D48 D(26,11,12,24) 172.7087 calculate D2E/DX2 analytically ! ! D49 D(11,12,13,14) -12.7189 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,15) 168.1757 calculate D2E/DX2 analytically ! ! D51 D(23,12,13,14) -137.5654 calculate D2E/DX2 analytically ! ! D52 D(23,12,13,15) 43.3293 calculate D2E/DX2 analytically ! ! D53 D(24,12,13,14) 108.6751 calculate D2E/DX2 analytically ! ! D54 D(24,12,13,15) -70.4303 calculate D2E/DX2 analytically ! ! D55 D(12,13,15,16) 178.1103 calculate D2E/DX2 analytically ! ! D56 D(14,13,15,16) -1.0203 calculate D2E/DX2 analytically ! ! D57 D(13,15,16,17) -179.9058 calculate D2E/DX2 analytically ! ! D58 D(13,15,16,21) -58.3555 calculate D2E/DX2 analytically ! ! D59 D(13,15,16,22) 58.5292 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) 179.9793 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,19) -60.4043 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,20) 60.3456 calculate D2E/DX2 analytically ! ! D63 D(21,16,17,18) 60.6319 calculate D2E/DX2 analytically ! ! D64 D(21,16,17,19) -179.7517 calculate D2E/DX2 analytically ! ! D65 D(21,16,17,20) -59.0018 calculate D2E/DX2 analytically ! ! D66 D(22,16,17,18) -60.6766 calculate D2E/DX2 analytically ! ! D67 D(22,16,17,19) 58.9398 calculate D2E/DX2 analytically ! ! D68 D(22,16,17,20) 179.6898 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 -0.000000 -0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.521488 3 8 0 1.364483 -0.000000 1.965597 4 6 0 1.491994 0.990584 2.983905 5 6 0 0.460155 2.022982 2.561161 6 8 0 -0.580907 1.216750 2.014670 7 1 0 0.862708 2.705501 1.803433 8 1 0 0.047668 2.602319 3.387437 9 1 0 2.518307 1.357201 2.975532 10 1 0 1.262422 0.571357 3.970288 11 6 0 -0.776925 -1.156479 2.156414 12 6 0 -0.261924 -2.537849 1.761968 13 6 0 -0.880554 -3.651893 2.577550 14 8 0 -1.524944 -3.512041 3.587785 15 8 0 -0.601454 -4.855942 2.034949 16 6 0 -1.103846 -6.011192 2.749107 17 6 0 -0.682828 -7.244886 1.981120 18 1 0 -1.046151 -8.138421 2.493820 19 1 0 -1.096112 -7.238173 0.970910 20 1 0 0.404297 -7.309934 1.908639 21 1 0 -0.695668 -5.998931 3.761186 22 1 0 -2.188998 -5.926702 2.827010 23 1 0 -0.432624 -2.760147 0.706541 24 1 0 0.821322 -2.594051 1.912059 25 1 0 -0.721915 -1.042962 3.239807 26 1 0 -1.831161 -1.049592 1.889467 27 1 0 0.480176 0.908734 -0.363812 28 1 0 0.549921 -0.857914 -0.389127 29 1 0 -1.023369 -0.033008 -0.377820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521488 0.000000 3 O 2.392777 1.434937 0.000000 4 C 3.480085 2.312135 1.426348 0.000000 5 C 3.296020 2.320586 2.294550 1.519621 0.000000 6 O 2.424218 1.435675 2.295089 2.299454 1.425648 7 H 3.363982 2.853681 2.756413 2.174961 1.096373 8 H 4.271892 3.202515 3.244641 2.201500 1.090187 9 H 4.127669 3.209066 2.047749 1.089860 2.202489 10 H 4.205157 2.813677 2.087020 1.096087 2.176347 11 C 2.567329 1.531073 2.441205 3.231504 3.435572 12 C 3.100615 2.562638 3.021149 4.125433 4.686287 13 C 4.555816 3.902174 4.330242 5.229408 5.831121 14 O 5.247103 4.350801 4.828531 5.453459 5.969175 15 O 5.299333 4.919914 5.239264 6.282110 6.980222 16 C 6.701529 6.233775 6.545300 7.471170 8.187146 17 C 7.541847 7.291494 7.528618 8.576620 9.356080 18 H 8.575982 8.262793 8.504356 9.487945 10.272663 19 H 7.384800 7.341372 7.709415 8.857928 9.524697 20 H 7.565811 7.331335 7.372946 8.440254 9.355866 21 H 7.114608 6.441069 6.592081 7.365009 8.193111 22 H 6.921669 6.451504 6.963840 7.837294 8.383685 23 H 2.881801 2.910277 3.526078 4.791506 5.207206 24 H 3.325604 2.748857 2.650847 3.801087 4.676405 25 H 3.479264 2.135778 2.657901 3.016983 3.355273 26 H 2.832822 2.142476 3.364458 4.050120 3.891274 27 H 1.090287 2.147259 2.652157 3.498240 3.130082 28 H 1.090802 2.165382 2.635195 3.960025 4.124539 29 H 1.091386 2.157718 3.345823 4.321573 3.881436 6 7 8 9 10 6 O 0.000000 7 H 2.084473 0.000000 8 H 2.049242 1.784378 0.000000 9 H 3.247785 2.435721 2.797148 0.000000 10 H 2.763845 3.067508 2.437242 1.784471 0.000000 11 C 2.385525 4.210449 4.040289 4.224700 3.230247 12 C 3.776589 5.362764 5.399937 4.936986 4.107003 13 C 4.910225 6.637370 6.374377 6.066437 4.936386 14 O 5.072215 6.895116 6.316537 6.358636 4.958816 15 O 6.072761 7.705374 7.607643 7.015750 6.056001 16 C 7.283956 8.985676 8.713554 8.213676 7.100736 17 C 8.462317 10.071269 9.973906 9.232119 8.296653 18 H 9.378980 11.032272 10.833212 10.154026 9.130701 19 H 8.534671 10.168910 10.197211 9.537452 8.691819 20 H 8.584068 10.026473 10.028299 8.984794 8.191552 21 H 7.424927 9.056957 8.641397 8.065951 6.859047 22 H 7.367141 9.212794 8.835211 8.673870 7.446084 23 H 4.189141 5.723143 6.014476 5.550573 4.962272 24 H 4.061894 5.300827 5.456880 4.429799 3.801405 25 H 2.574323 4.315690 3.728555 4.040997 2.660305 26 H 2.591355 4.622235 4.371541 5.088227 4.065409 27 H 2.622584 2.841065 4.138497 3.937806 4.417030 28 H 3.370645 4.195603 5.146640 4.483549 4.642734 29 H 2.735266 3.976756 4.719028 5.071599 4.949358 11 12 13 14 15 11 C 0.000000 12 C 1.526105 0.000000 13 C 2.532822 1.512935 0.000000 14 O 2.856051 2.424433 1.206388 0.000000 15 O 3.705613 2.358676 1.349832 2.251711 0.000000 16 C 4.901673 3.707747 2.376043 2.669543 1.448110 17 C 6.091657 4.730897 3.647523 4.150261 2.390936 18 H 6.995273 5.702370 4.490364 4.778012 3.344098 19 H 6.204378 4.838873 3.935627 4.573400 2.655540 20 H 6.270701 4.820597 3.934406 4.578809 2.655102 21 H 5.102082 4.020460 2.635102 2.627240 2.072485 22 H 5.019829 4.041319 2.636099 2.617315 2.072242 23 H 2.189160 1.092007 2.120501 3.171761 2.487072 24 H 2.163496 1.095038 2.111466 3.025843 2.674985 25 H 1.090712 2.151810 2.696344 2.619599 4.000626 26 H 1.092748 2.166487 2.854659 3.006942 4.002704 27 H 3.492412 4.116866 5.594865 6.259303 6.336834 28 H 2.886077 2.847540 4.318998 5.212032 4.815188 29 H 2.783031 3.381231 4.674499 5.299176 5.409266 16 17 18 19 20 16 C 0.000000 17 C 1.512964 0.000000 18 H 2.143269 1.092369 0.000000 19 H 2.160446 1.091500 1.769801 0.000000 20 H 2.160466 1.091479 1.769923 1.770794 0.000000 21 H 1.091359 2.172834 2.511269 3.079240 2.522020 22 H 1.091221 2.172944 2.511735 2.521798 3.079272 23 H 3.897679 4.669051 5.700580 4.534625 4.779753 24 H 4.010458 4.888508 5.879281 5.111770 4.734287 25 H 5.006992 6.328482 7.141930 6.608219 6.505021 26 H 5.087773 6.301486 7.157721 6.299411 6.647519 27 H 7.751436 8.563458 9.609722 8.404657 8.527385 28 H 6.256175 6.923233 7.991533 6.728063 6.850510 29 H 6.747061 7.595509 8.599102 7.330673 7.760141 21 22 23 24 25 21 H 0.000000 22 H 1.762934 0.000000 23 H 4.459795 4.196226 0.000000 24 H 4.160978 4.583201 1.747354 0.000000 25 H 4.983388 5.116020 3.074060 2.559369 0.000000 26 H 5.411897 4.979281 2.506235 3.069451 1.747537 27 H 8.131055 8.001814 3.929319 4.191118 4.270855 28 H 6.723589 6.598320 2.405072 2.895391 3.849801 29 H 7.268494 6.809205 2.993678 3.899407 3.768037 26 27 28 29 26 H 0.000000 27 H 3.775524 0.000000 28 H 3.301254 1.768206 0.000000 29 H 2.612769 1.774182 1.776469 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -2.064803 1.986362 -0.364301 2 6 0 -1.975950 0.475434 -0.208967 3 8 0 -2.219870 0.155482 1.168414 4 6 0 -3.154914 -0.920919 1.207440 5 6 0 -3.985742 -0.672369 -0.040437 6 8 0 -3.022861 -0.159805 -0.958375 7 1 0 -4.777456 0.063128 0.144677 8 1 0 -4.422796 -1.574236 -0.469538 9 1 0 -3.717115 -0.849840 2.138393 10 1 0 -2.641691 -1.888461 1.164193 11 6 0 -0.653595 -0.134741 -0.681460 12 6 0 0.573198 0.409308 0.045167 13 6 0 1.833274 -0.369500 -0.262465 14 8 0 1.882866 -1.440698 -0.815138 15 8 0 2.924559 0.287054 0.184837 16 6 0 4.196044 -0.377538 -0.011796 17 6 0 5.275108 0.517719 0.556708 18 1 0 6.251234 0.045321 0.425226 19 1 0 5.291280 1.483727 0.048831 20 1 0 5.119523 0.691182 1.623024 21 1 0 4.162425 -1.347321 0.487659 22 1 0 4.332532 -0.557712 -1.079350 23 1 0 0.762842 1.459424 -0.186720 24 1 0 0.422722 0.360716 1.128728 25 1 0 -0.712283 -1.214497 -0.538857 26 1 0 -0.565276 0.028556 -1.758322 27 1 0 -3.070217 2.320100 -0.106450 28 1 0 -1.356811 2.487816 0.296865 29 1 0 -1.852176 2.273302 -1.395600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1352102 0.2928005 0.2848907 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 844.9289067129 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 4.22D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373240/Gau-1160853.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) = -653.702690124 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 447 NBasis= 447 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 447 NOA= 51 NOB= 51 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.90188329D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5066122384. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.24D-14 1.11D-09 XBig12= 7.74D+01 1.88D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.24D-14 1.11D-09 XBig12= 2.04D+01 1.68D+00. 87 vectors produced by pass 2 Test12= 2.24D-14 1.11D-09 XBig12= 3.18D-01 3.83D-02. 87 vectors produced by pass 3 Test12= 2.24D-14 1.11D-09 XBig12= 1.23D-03 2.66D-03. 87 vectors produced by pass 4 Test12= 2.24D-14 1.11D-09 XBig12= 3.02D-06 1.63D-04. 67 vectors produced by pass 5 Test12= 2.24D-14 1.11D-09 XBig12= 3.91D-09 4.03D-06. 15 vectors produced by pass 6 Test12= 2.24D-14 1.11D-09 XBig12= 4.20D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.24D-14 1.11D-09 XBig12= 4.82D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 520 with 90 vectors. Isotropic polarizability for W= 0.000000 121.73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16756 -19.13529 -19.13223 -19.11107 -10.29981 Alpha occ. eigenvalues -- -10.27864 -10.22982 -10.22601 -10.22516 -10.18401 Alpha occ. eigenvalues -- -10.17145 -10.16942 -10.16303 -1.10775 -1.09273 Alpha occ. eigenvalues -- -1.02185 -0.99854 -0.82122 -0.78980 -0.76102 Alpha occ. eigenvalues -- -0.71366 -0.68403 -0.64381 -0.62923 -0.57923 Alpha occ. eigenvalues -- -0.56272 -0.52444 -0.51334 -0.50272 -0.49326 Alpha occ. eigenvalues -- -0.47659 -0.46806 -0.46714 -0.43813 -0.42866 Alpha occ. eigenvalues -- -0.42485 -0.40768 -0.40509 -0.39922 -0.39246 Alpha occ. eigenvalues -- -0.37666 -0.37540 -0.36322 -0.35859 -0.35459 Alpha occ. eigenvalues -- -0.34466 -0.34110 -0.30892 -0.28203 -0.27905 Alpha occ. eigenvalues -- -0.26334 Alpha virt. eigenvalues -- -0.00016 0.00372 0.00791 0.01454 0.02308 Alpha virt. eigenvalues -- 0.02711 0.03301 0.03618 0.04079 0.04432 Alpha virt. eigenvalues -- 0.05004 0.05523 0.06415 0.06680 0.07369 Alpha virt. eigenvalues -- 0.07616 0.07940 0.08414 0.08699 0.09440 Alpha virt. eigenvalues -- 0.09688 0.10373 0.10923 0.11611 0.12481 Alpha virt. eigenvalues -- 0.12806 0.13434 0.13821 0.14242 0.14538 Alpha virt. eigenvalues -- 0.15125 0.15648 0.15929 0.16387 0.17241 Alpha virt. eigenvalues -- 0.17491 0.18274 0.18500 0.19019 0.19343 Alpha virt. eigenvalues -- 0.19509 0.20177 0.20266 0.21407 0.21706 Alpha virt. eigenvalues -- 0.21998 0.22759 0.22929 0.23606 0.23741 Alpha virt. eigenvalues -- 0.24209 0.24568 0.25056 0.25404 0.25957 Alpha virt. eigenvalues -- 0.26301 0.26719 0.26890 0.28066 0.28269 Alpha virt. eigenvalues -- 0.28285 0.29385 0.29498 0.30187 0.31456 Alpha virt. eigenvalues -- 0.32396 0.32773 0.33060 0.33983 0.34565 Alpha virt. eigenvalues -- 0.34877 0.35293 0.35794 0.36903 0.38273 Alpha virt. eigenvalues -- 0.38758 0.39038 0.40018 0.40553 0.40795 Alpha virt. eigenvalues -- 0.41782 0.43440 0.43913 0.44944 0.45960 Alpha virt. eigenvalues -- 0.47055 0.47248 0.49136 0.49704 0.50319 Alpha virt. eigenvalues -- 0.51075 0.51439 0.51591 0.53906 0.54859 Alpha virt. eigenvalues -- 0.55153 0.55422 0.55787 0.56426 0.58878 Alpha virt. eigenvalues -- 0.59657 0.60195 0.61152 0.61311 0.62113 Alpha virt. eigenvalues -- 0.62302 0.62641 0.64006 0.64526 0.64809 Alpha virt. eigenvalues -- 0.65661 0.66613 0.67346 0.67457 0.68382 Alpha virt. eigenvalues -- 0.69802 0.70528 0.71552 0.71810 0.72611 Alpha virt. eigenvalues -- 0.73059 0.74561 0.75545 0.75920 0.76620 Alpha virt. eigenvalues -- 0.78855 0.79112 0.80203 0.81349 0.83486 Alpha virt. eigenvalues -- 0.84066 0.85937 0.87905 0.89382 0.89750 Alpha virt. eigenvalues -- 0.91242 0.92322 0.92735 0.93558 0.94391 Alpha virt. eigenvalues -- 0.96031 0.98844 0.98980 1.00784 1.02178 Alpha virt. eigenvalues -- 1.03424 1.05499 1.05793 1.06574 1.07918 Alpha virt. eigenvalues -- 1.09671 1.11013 1.12135 1.12658 1.13041 Alpha virt. eigenvalues -- 1.13871 1.14251 1.15830 1.16875 1.17563 Alpha virt. eigenvalues -- 1.18960 1.19579 1.20310 1.21286 1.22813 Alpha virt. eigenvalues -- 1.23461 1.24682 1.25048 1.26063 1.26985 Alpha virt. eigenvalues -- 1.27973 1.28573 1.29660 1.30066 1.32072 Alpha virt. eigenvalues -- 1.33047 1.34910 1.36513 1.37259 1.39507 Alpha virt. eigenvalues -- 1.39907 1.40763 1.42354 1.44067 1.45046 Alpha virt. eigenvalues -- 1.46204 1.48654 1.49901 1.51852 1.53382 Alpha virt. eigenvalues -- 1.56365 1.58193 1.58925 1.59888 1.60633 Alpha virt. eigenvalues -- 1.64770 1.65912 1.68942 1.70287 1.71717 Alpha virt. eigenvalues -- 1.72145 1.73642 1.74226 1.75766 1.77387 Alpha virt. eigenvalues -- 1.78403 1.79942 1.82303 1.83847 1.83977 Alpha virt. eigenvalues -- 1.84488 1.87506 1.89635 1.90353 1.92652 Alpha virt. eigenvalues -- 1.93833 1.95761 2.00547 2.03581 2.04525 Alpha virt. eigenvalues -- 2.08015 2.10048 2.10921 2.13426 2.14228 Alpha virt. eigenvalues -- 2.16496 2.16937 2.19371 2.20629 2.21505 Alpha virt. eigenvalues -- 2.22152 2.22825 2.24699 2.25060 2.25511 Alpha virt. eigenvalues -- 2.27798 2.28754 2.29040 2.29603 2.30364 Alpha virt. eigenvalues -- 2.31668 2.32988 2.34485 2.36380 2.37658 Alpha virt. eigenvalues -- 2.37936 2.38659 2.39844 2.40508 2.42858 Alpha virt. eigenvalues -- 2.46126 2.46636 2.46888 2.48078 2.48854 Alpha virt. eigenvalues -- 2.51767 2.53415 2.54260 2.56358 2.58436 Alpha virt. eigenvalues -- 2.62083 2.66002 2.68080 2.68261 2.69742 Alpha virt. eigenvalues -- 2.70251 2.74624 2.76012 2.77191 2.79475 Alpha virt. eigenvalues -- 2.80031 2.80880 2.84925 2.87728 2.88614 Alpha virt. eigenvalues -- 2.89479 2.91179 2.93965 2.95109 2.98842 Alpha virt. eigenvalues -- 3.03550 3.10356 3.12342 3.18364 3.19021 Alpha virt. eigenvalues -- 3.22135 3.23927 3.26777 3.27682 3.28543 Alpha virt. eigenvalues -- 3.29381 3.30680 3.31921 3.32362 3.33872 Alpha virt. eigenvalues -- 3.35621 3.36737 3.37138 3.38400 3.39307 Alpha virt. eigenvalues -- 3.39979 3.41596 3.42303 3.46722 3.47505 Alpha virt. eigenvalues -- 3.49280 3.49988 3.51097 3.51602 3.53691 Alpha virt. eigenvalues -- 3.55349 3.56062 3.56891 3.57675 3.59534 Alpha virt. eigenvalues -- 3.61080 3.63485 3.63771 3.66249 3.67388 Alpha virt. eigenvalues -- 3.67751 3.69673 3.70045 3.73085 3.74380 Alpha virt. eigenvalues -- 3.75193 3.79892 3.84730 3.86096 3.91829 Alpha virt. eigenvalues -- 3.95812 3.97767 4.02981 4.04956 4.07091 Alpha virt. eigenvalues -- 4.11549 4.18672 4.20238 4.22021 4.22740 Alpha virt. eigenvalues -- 4.23260 4.24406 4.25924 4.28206 4.30734 Alpha virt. eigenvalues -- 4.33841 4.38638 4.49333 4.50075 4.50260 Alpha virt. eigenvalues -- 4.60236 5.02410 5.08906 5.19540 5.21722 Alpha virt. eigenvalues -- 5.31978 5.40333 5.44340 5.53839 5.55388 Alpha virt. eigenvalues -- 5.77839 5.82259 6.10276 6.79101 6.90319 Alpha virt. eigenvalues -- 6.95067 6.97557 7.01537 7.03869 7.09009 Alpha virt. eigenvalues -- 7.10342 7.12736 7.14137 7.15926 7.19297 Alpha virt. eigenvalues -- 7.19887 7.22853 7.26537 7.37729 7.45285 Alpha virt. eigenvalues -- 7.51003 7.51678 7.58017 23.83674 23.91628 Alpha virt. eigenvalues -- 23.92197 23.97193 24.01465 24.03156 24.04895 Alpha virt. eigenvalues -- 24.12519 24.16900 50.00497 50.01861 50.04546 Alpha virt. eigenvalues -- 50.08140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.264313 -0.519625 -0.249950 -0.168930 0.127710 -0.155395 2 C -0.519625 9.277239 0.469025 -0.331485 -0.211800 0.491612 3 O -0.249950 0.469025 8.145758 0.227858 -0.093231 -0.021883 4 C -0.168930 -0.331485 0.227858 5.130822 0.027381 -0.073132 5 C 0.127710 -0.211800 -0.093231 0.027381 5.232382 0.211380 6 O -0.155395 0.491612 -0.021883 -0.073132 0.211380 8.135307 7 H 0.045154 -0.004294 -0.009369 -0.063401 0.462381 -0.066579 8 H -0.017721 -0.018532 0.009673 -0.022976 0.398134 -0.037805 9 H 0.023060 0.006187 -0.044266 0.403477 -0.023164 0.008170 10 H -0.026063 -0.058609 -0.053310 0.470316 -0.064460 -0.006514 11 C -1.083401 -2.434232 -0.072279 0.291196 -0.018870 -0.182368 12 C -0.061594 0.200303 0.038050 0.030406 -0.074016 0.002370 13 C -0.087330 -0.429451 -0.013818 0.027455 0.002479 0.013797 14 O -0.003637 0.014096 0.000146 -0.001285 0.002511 0.000160 15 O -0.000700 -0.000901 0.000046 -0.000014 -0.000058 -0.000001 16 C -0.004505 -0.000525 -0.000248 -0.000170 0.000684 0.000064 17 C 0.000305 -0.002340 -0.000015 0.000042 -0.000084 0.000001 18 H 0.000001 0.000012 -0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000015 -0.000122 0.000000 0.000001 -0.000000 0.000000 20 H 0.000008 0.000037 0.000000 -0.000001 -0.000000 -0.000000 21 H -0.000051 -0.000951 0.000004 0.000019 -0.000007 0.000000 22 H 0.000205 0.000021 -0.000000 -0.000002 -0.000005 0.000001 23 H 0.007788 0.004426 -0.001498 -0.000963 0.000093 -0.000363 24 H 0.006855 0.005457 0.000445 0.001046 0.000198 0.000467 25 H 0.016276 0.007350 -0.014474 0.000080 -0.009467 -0.005821 26 H -0.004583 -0.044980 0.007260 -0.001799 0.004901 0.003737 27 H 0.388912 -0.034919 -0.002147 -0.007475 0.004414 -0.006515 28 H 0.403388 -0.080399 0.000420 0.005511 -0.006740 0.010297 29 H 0.400500 -0.072479 0.009367 -0.000129 0.007320 -0.001704 7 8 9 10 11 12 1 C 0.045154 -0.017721 0.023060 -0.026063 -1.083401 -0.061594 2 C -0.004294 -0.018532 0.006187 -0.058609 -2.434232 0.200303 3 O -0.009369 0.009673 -0.044266 -0.053310 -0.072279 0.038050 4 C -0.063401 -0.022976 0.403477 0.470316 0.291196 0.030406 5 C 0.462381 0.398134 -0.023164 -0.064460 -0.018870 -0.074016 6 O -0.066579 -0.037805 0.008170 -0.006514 -0.182368 0.002370 7 H 0.622702 -0.053334 -0.007332 0.006842 -0.036716 -0.001098 8 H -0.053334 0.593352 0.003692 -0.006232 0.037953 0.001623 9 H -0.007332 0.003692 0.589770 -0.051304 -0.018048 -0.000772 10 H 0.006842 -0.006232 -0.051304 0.613813 0.051618 0.005047 11 C -0.036716 0.037953 -0.018048 0.051618 8.993776 -0.735967 12 C -0.001098 0.001623 -0.000772 0.005047 -0.735967 7.261402 13 C -0.000183 0.000343 -0.001087 0.004112 0.495526 -1.131772 14 O 0.000002 -0.000004 0.000000 0.000044 -0.075546 0.188812 15 O 0.000000 -0.000000 -0.000001 0.000006 -0.022968 -0.097762 16 C 0.000001 -0.000003 -0.000007 0.000052 -0.057027 -0.093171 17 C -0.000000 0.000000 -0.000000 0.000001 0.009744 -0.046010 18 H -0.000000 -0.000000 0.000000 -0.000000 0.000129 0.001234 19 H 0.000000 -0.000000 -0.000000 0.000000 -0.000648 0.000552 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000193 -0.000642 21 H 0.000000 0.000000 0.000000 0.000000 -0.003889 0.002175 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000631 -0.002069 23 H 0.000001 -0.000001 0.000006 -0.000017 -0.063172 0.437305 24 H 0.000025 -0.000007 0.000002 0.000026 -0.061463 0.463362 25 H 0.000103 -0.000071 -0.000203 0.001885 0.420664 -0.122752 26 H 0.000057 -0.000105 0.000047 -0.000205 0.454658 -0.067106 27 H 0.000560 -0.000060 -0.000000 0.000026 0.026693 0.002532 28 H -0.000347 0.000077 -0.000102 0.000043 0.014933 0.012518 29 H 0.000059 -0.000009 -0.000006 0.000110 0.037101 -0.001042 13 14 15 16 17 18 1 C -0.087330 -0.003637 -0.000700 -0.004505 0.000305 0.000001 2 C -0.429451 0.014096 -0.000901 -0.000525 -0.002340 0.000012 3 O -0.013818 0.000146 0.000046 -0.000248 -0.000015 -0.000000 4 C 0.027455 -0.001285 -0.000014 -0.000170 0.000042 -0.000000 5 C 0.002479 0.002511 -0.000058 0.000684 -0.000084 -0.000000 6 O 0.013797 0.000160 -0.000001 0.000064 0.000001 -0.000000 7 H -0.000183 0.000002 0.000000 0.000001 -0.000000 -0.000000 8 H 0.000343 -0.000004 -0.000000 -0.000003 0.000000 -0.000000 9 H -0.001087 0.000000 -0.000001 -0.000007 -0.000000 0.000000 10 H 0.004112 0.000044 0.000006 0.000052 0.000001 -0.000000 11 C 0.495526 -0.075546 -0.022968 -0.057027 0.009744 0.000129 12 C -1.131772 0.188812 -0.097762 -0.093171 -0.046010 0.001234 13 C 6.273826 0.281332 0.197308 -0.124491 0.098378 0.005672 14 O 0.281332 8.171559 -0.067812 -0.071669 0.010288 0.000451 15 O 0.197308 -0.067812 8.381693 0.136051 -0.040915 0.011273 16 C -0.124491 -0.071669 0.136051 5.251561 0.037568 -0.055803 17 C 0.098378 0.010288 -0.040915 0.037568 5.253852 0.414956 18 H 0.005672 0.000451 0.011273 -0.055803 0.414956 0.555636 19 H -0.006022 -0.000183 -0.001608 -0.028480 0.414000 -0.027233 20 H -0.003189 -0.000186 -0.001545 -0.032500 0.415819 -0.027170 21 H -0.013292 -0.000266 -0.038750 0.444187 -0.037582 -0.003233 22 H -0.006327 -0.000284 -0.036990 0.432074 -0.035153 -0.003256 23 H -0.039494 -0.000241 0.001503 0.002392 -0.001792 0.000001 24 H -0.063588 -0.004589 0.003891 -0.002148 -0.000225 0.000000 25 H 0.047417 0.003828 -0.000085 0.002544 -0.000231 -0.000000 26 H 0.003965 -0.000650 0.000546 -0.000312 -0.000081 -0.000000 27 H 0.001095 0.000008 0.000010 0.000019 -0.000002 -0.000000 28 H 0.009400 -0.000057 -0.000068 -0.000181 0.000074 -0.000000 29 H -0.002892 0.000052 0.000010 0.000023 0.000001 -0.000000 19 20 21 22 23 24 1 C 0.000015 0.000008 -0.000051 0.000205 0.007788 0.006855 2 C -0.000122 0.000037 -0.000951 0.000021 0.004426 0.005457 3 O 0.000000 0.000000 0.000004 -0.000000 -0.001498 0.000445 4 C 0.000001 -0.000001 0.000019 -0.000002 -0.000963 0.001046 5 C -0.000000 -0.000000 -0.000007 -0.000005 0.000093 0.000198 6 O 0.000000 -0.000000 0.000000 0.000001 -0.000363 0.000467 7 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000025 8 H -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000007 9 H -0.000000 0.000000 0.000000 -0.000000 0.000006 0.000002 10 H 0.000000 -0.000000 0.000000 -0.000000 -0.000017 0.000026 11 C -0.000648 -0.000193 -0.003889 0.000631 -0.063172 -0.061463 12 C 0.000552 -0.000642 0.002175 -0.002069 0.437305 0.463362 13 C -0.006022 -0.003189 -0.013292 -0.006327 -0.039494 -0.063588 14 O -0.000183 -0.000186 -0.000266 -0.000284 -0.000241 -0.004589 15 O -0.001608 -0.001545 -0.038750 -0.036990 0.001503 0.003891 16 C -0.028480 -0.032500 0.444187 0.432074 0.002392 -0.002148 17 C 0.414000 0.415819 -0.037582 -0.035153 -0.001792 -0.000225 18 H -0.027233 -0.027170 -0.003233 -0.003256 0.000001 0.000000 19 H 0.558332 -0.031726 0.006913 -0.007387 -0.000030 0.000012 20 H -0.031726 0.558091 -0.007400 0.006921 0.000015 -0.000022 21 H 0.006913 -0.007400 0.567468 -0.043039 -0.000059 0.000145 22 H -0.007387 0.006921 -0.043039 0.566073 0.000181 -0.000021 23 H -0.000030 0.000015 -0.000059 0.000181 0.562366 -0.036005 24 H 0.000012 -0.000022 0.000145 -0.000021 -0.036005 0.528555 25 H 0.000000 0.000000 -0.000005 0.000018 0.007493 -0.003825 26 H 0.000001 -0.000000 0.000013 -0.000001 -0.008005 0.006670 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000028 -0.000129 28 H -0.000000 -0.000000 0.000000 0.000000 -0.001456 0.000340 29 H 0.000000 0.000000 0.000000 0.000000 0.000106 -0.000019 25 26 27 28 29 1 C 0.016276 -0.004583 0.388912 0.403388 0.400500 2 C 0.007350 -0.044980 -0.034919 -0.080399 -0.072479 3 O -0.014474 0.007260 -0.002147 0.000420 0.009367 4 C 0.000080 -0.001799 -0.007475 0.005511 -0.000129 5 C -0.009467 0.004901 0.004414 -0.006740 0.007320 6 O -0.005821 0.003737 -0.006515 0.010297 -0.001704 7 H 0.000103 0.000057 0.000560 -0.000347 0.000059 8 H -0.000071 -0.000105 -0.000060 0.000077 -0.000009 9 H -0.000203 0.000047 -0.000000 -0.000102 -0.000006 10 H 0.001885 -0.000205 0.000026 0.000043 0.000110 11 C 0.420664 0.454658 0.026693 0.014933 0.037101 12 C -0.122752 -0.067106 0.002532 0.012518 -0.001042 13 C 0.047417 0.003965 0.001095 0.009400 -0.002892 14 O 0.003828 -0.000650 0.000008 -0.000057 0.000052 15 O -0.000085 0.000546 0.000010 -0.000068 0.000010 16 C 0.002544 -0.000312 0.000019 -0.000181 0.000023 17 C -0.000231 -0.000081 -0.000002 0.000074 0.000001 18 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000000 0.000001 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H -0.000005 0.000013 -0.000000 0.000000 0.000000 22 H 0.000018 -0.000001 -0.000000 0.000000 0.000000 23 H 0.007493 -0.008005 0.000028 -0.001456 0.000106 24 H -0.003825 0.006670 -0.000129 0.000340 -0.000019 25 H 0.539155 -0.031931 -0.000292 -0.000170 0.000197 26 H -0.031931 0.548876 -0.000212 0.000603 -0.000545 27 H -0.000292 -0.000212 0.548866 -0.024478 -0.023749 28 H -0.000170 0.000603 -0.024478 0.554057 -0.029607 29 H 0.000197 -0.000545 -0.023749 -0.029607 0.543195 Mulliken charges: 1 1 C -0.301005 2 C -0.230121 3 O -0.331564 4 C 0.056153 5 C 0.019936 6 O -0.319281 7 H 0.104765 8 H 0.112015 9 H 0.111883 10 H 0.112775 11 C 0.032167 12 C -0.211917 13 C 0.460831 14 O -0.446878 15 O -0.422159 16 C 0.164021 17 C -0.490599 18 H 0.127331 19 H 0.123613 20 H 0.123683 21 H 0.127600 22 H 0.128411 23 H 0.129392 24 H 0.154548 25 H 0.142319 26 H 0.129182 27 H 0.126816 28 H 0.131945 29 H 0.134140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091897 2 C -0.230121 3 O -0.331564 4 C 0.280810 5 C 0.236717 6 O -0.319281 11 C 0.303667 12 C 0.072023 13 C 0.460831 14 O -0.446878 15 O -0.422159 16 C 0.420031 17 C -0.115972 APT charges: 1 1 C -0.049627 2 C 0.907371 3 O -0.756152 4 C 0.432371 5 C 0.439928 6 O -0.770486 7 H -0.068056 8 H -0.017118 9 H -0.015416 10 H -0.057767 11 C -0.001601 12 C -0.051185 13 C 1.209371 14 O -0.736182 15 O -0.962982 16 C 0.542649 17 C 0.040450 18 H -0.011538 19 H -0.004877 20 H -0.004679 21 H -0.039404 22 H -0.038650 23 H 0.002246 24 H 0.023042 25 H 0.003364 26 H -0.013997 27 H -0.005569 28 H 0.003319 29 H 0.001173 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050704 2 C 0.907371 3 O -0.756152 4 C 0.359188 5 C 0.354754 6 O -0.770486 11 C -0.012233 12 C -0.025897 13 C 1.209371 14 O -0.736182 15 O -0.962982 16 C 0.464595 17 C 0.019357 Electronic spatial extent (au): = 3962.4433 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0267 Y= 0.8894 Z= 1.3063 Tot= 1.5805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5858 YY= -80.8334 ZZ= -82.6589 XY= 4.5770 XZ= -2.2519 YZ= -5.0395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1069 YY= -5.1407 ZZ= -6.9662 XY= 4.5770 XZ= -2.2519 YZ= -5.0395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.0253 YYY= 1.2235 ZZZ= 1.8679 XYY= -14.8660 XXY= -17.6552 XXZ= 18.8085 XZZ= 5.7647 YZZ= -0.6832 YYZ= 3.8596 XYZ= -1.3323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3906.6224 YYYY= -502.8467 ZZZZ= -329.9986 XXXY= 16.4396 XXXZ= -65.5625 YYYX= 16.8969 YYYZ= -3.9312 ZZZX= -14.8929 ZZZY= -4.5298 XXYY= -806.3689 XXZZ= -803.6867 YYZZ= -141.2739 XXYZ= -20.9445 YYXZ= 7.2730 ZZXY= 9.4406 N-N= 8.449289067129D+02 E-N=-3.218646292550D+03 KE= 6.511127206341D+02 Exact polarizability: 149.898 4.746 113.233 0.178 1.169 102.060 Approx polarizability: 167.944 5.699 167.256 -0.090 7.018 156.471 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 --- -5.5809 0.0007 0.0007 0.0008 1.1617 4.4265 Low frequencies --- 13.5986 32.9045 59.7840 Diagonal vibrational polarizability: 87.3083235 50.8732642 149.4362622 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 -- 13.5669 32.8366 59.7819 Red. masses -- 4.3824 3.3535 3.8841 Frc consts -- 0.0005 0.0021 0.0082 IR Inten -- 1.0160 2.0446 3.9077 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.12 -0.07 0.06 -0.01 0.03 0.04 -0.10 2 6 0.00 0.03 0.02 -0.02 0.06 -0.02 -0.02 0.05 0.01 3 8 -0.04 -0.06 -0.01 0.05 0.05 -0.02 -0.12 0.16 0.01 4 6 -0.01 -0.08 -0.12 0.22 -0.10 -0.01 0.07 -0.01 -0.01 5 6 0.01 -0.00 -0.12 0.10 -0.17 0.05 0.08 -0.17 -0.05 6 8 0.02 0.09 -0.05 -0.04 0.04 0.02 0.00 0.04 -0.02 7 1 -0.01 -0.04 -0.08 -0.01 -0.31 0.14 -0.08 -0.34 -0.09 8 1 0.04 0.02 -0.20 0.22 -0.22 0.04 0.28 -0.27 -0.07 9 1 -0.04 -0.17 -0.12 0.26 -0.22 0.03 0.02 -0.09 -0.04 10 1 0.01 -0.07 -0.18 0.36 -0.02 -0.07 0.25 0.08 0.02 11 6 0.01 0.05 0.01 -0.02 0.10 -0.08 -0.01 -0.02 0.12 12 6 -0.00 -0.00 0.08 -0.01 0.11 -0.11 -0.02 -0.06 0.16 13 6 -0.01 -0.04 0.11 -0.04 0.03 -0.02 -0.01 -0.01 0.06 14 8 -0.05 -0.13 0.28 -0.07 -0.02 0.07 -0.01 0.08 -0.12 15 8 0.01 0.03 -0.05 -0.02 0.02 -0.04 -0.01 -0.08 0.16 16 6 -0.00 -0.01 -0.01 -0.05 -0.07 0.06 -0.01 -0.02 -0.02 17 6 0.04 0.09 -0.24 -0.02 -0.11 0.07 0.03 0.00 -0.14 18 1 0.03 0.07 -0.22 -0.05 -0.17 0.15 0.03 0.05 -0.28 19 1 0.01 -0.00 -0.42 0.06 -0.14 0.02 -0.08 0.02 -0.12 20 1 0.10 0.29 -0.27 -0.07 -0.04 0.05 0.16 -0.03 -0.11 21 1 0.03 0.08 0.17 -0.13 -0.04 0.12 0.09 -0.04 -0.04 22 1 -0.07 -0.21 0.01 -0.00 -0.14 0.08 -0.14 0.01 -0.05 23 1 0.04 -0.00 0.12 0.04 0.09 -0.18 -0.04 -0.04 0.25 24 1 -0.05 -0.04 0.07 -0.03 0.20 -0.10 -0.01 -0.15 0.16 25 1 0.00 0.04 -0.05 0.01 0.10 -0.09 -0.06 -0.01 0.14 26 1 0.04 0.11 0.03 -0.06 0.12 -0.08 0.06 -0.06 0.12 27 1 0.02 0.04 0.12 -0.06 0.03 0.06 0.03 0.09 -0.17 28 1 0.02 -0.01 0.17 -0.03 0.08 -0.07 0.02 0.07 -0.11 29 1 0.05 0.11 0.14 -0.15 0.06 -0.03 0.08 -0.04 -0.11 4 5 6 A A A Frequencies -- 66.8153 83.7581 102.4271 Red. masses -- 2.6158 4.0612 2.3300 Frc consts -- 0.0069 0.0168 0.0144 IR Inten -- 0.7186 0.5498 1.5306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.16 0.04 0.01 -0.11 0.01 -0.05 2 6 0.01 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 -0.06 3 8 0.06 -0.05 -0.01 0.03 0.04 -0.01 0.11 -0.02 -0.05 4 6 0.01 0.00 0.01 0.11 -0.02 -0.01 0.05 0.03 0.02 5 6 -0.02 0.05 0.04 0.01 0.02 0.06 0.01 0.04 0.05 6 8 -0.01 -0.01 0.01 -0.09 0.16 0.03 0.01 -0.05 -0.01 7 1 0.04 0.10 0.06 -0.02 -0.05 0.17 0.07 0.10 0.06 8 1 -0.09 0.08 0.05 0.04 0.02 0.03 -0.06 0.06 0.10 9 1 0.04 0.03 0.03 0.17 -0.12 0.03 0.10 0.08 0.04 10 1 -0.05 -0.03 -0.01 0.17 0.01 -0.12 0.00 0.00 0.02 11 6 0.00 0.02 -0.07 -0.05 -0.09 -0.05 0.03 0.11 -0.12 12 6 0.00 0.02 -0.07 -0.03 -0.17 -0.04 -0.03 -0.08 0.12 13 6 -0.00 0.00 -0.02 -0.01 -0.13 -0.04 -0.02 -0.04 0.07 14 8 0.02 0.05 -0.11 0.05 -0.13 -0.04 -0.02 -0.02 0.03 15 8 -0.02 -0.07 0.13 -0.07 -0.05 -0.03 -0.02 -0.03 0.06 16 6 -0.02 -0.09 0.20 0.00 0.08 0.03 -0.01 0.03 -0.06 17 6 0.00 0.09 -0.12 -0.13 0.20 0.09 -0.02 0.01 -0.01 18 1 -0.00 0.06 -0.04 -0.07 0.33 0.15 -0.00 0.07 -0.13 19 1 -0.04 -0.06 -0.40 -0.23 0.21 0.10 -0.09 0.07 0.11 20 1 0.07 0.39 -0.16 -0.22 0.18 0.08 0.04 -0.13 0.02 21 1 0.03 0.04 0.47 0.09 0.07 0.02 0.04 -0.03 -0.16 22 1 -0.10 -0.37 0.24 0.08 0.10 0.03 -0.05 0.15 -0.08 23 1 0.02 0.01 -0.09 -0.02 -0.16 0.02 0.01 -0.02 0.40 24 1 -0.02 0.05 -0.07 -0.04 -0.22 -0.04 -0.15 -0.34 0.09 25 1 0.02 0.02 -0.10 -0.14 -0.09 -0.07 0.01 0.08 -0.37 26 1 -0.02 0.06 -0.07 -0.05 -0.07 -0.05 0.12 0.36 -0.07 27 1 -0.02 -0.03 0.07 0.20 0.13 0.05 -0.10 -0.05 0.07 28 1 -0.01 -0.01 0.01 0.23 -0.04 -0.01 -0.06 0.06 -0.13 29 1 -0.07 0.02 0.02 0.16 0.03 0.01 -0.24 0.02 -0.08 7 8 9 A A A Frequencies -- 148.1798 182.5535 212.6300 Red. masses -- 2.0101 3.0842 2.7808 Frc consts -- 0.0260 0.0606 0.0741 IR Inten -- 4.4094 2.1232 0.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.12 -0.05 -0.08 -0.12 0.02 -0.01 2 6 0.01 -0.01 -0.01 0.00 -0.05 -0.04 -0.08 0.03 0.01 3 8 0.03 -0.03 -0.01 0.03 -0.03 -0.04 -0.08 0.02 -0.00 4 6 0.02 -0.02 -0.02 0.08 -0.08 -0.05 -0.05 -0.02 -0.01 5 6 -0.01 0.03 0.02 -0.05 0.08 0.08 -0.08 -0.02 0.02 6 8 -0.02 0.01 -0.00 -0.09 0.04 0.00 -0.12 0.07 0.01 7 1 0.02 0.06 0.06 0.05 0.15 0.23 -0.12 -0.07 0.05 8 1 -0.06 0.06 0.01 -0.20 0.16 0.06 -0.03 -0.03 -0.00 9 1 0.05 -0.06 0.00 0.20 -0.21 0.03 -0.03 -0.06 0.01 10 1 0.01 -0.03 -0.08 0.10 -0.06 -0.25 -0.01 0.00 -0.04 11 6 -0.01 -0.03 -0.02 -0.02 -0.11 -0.01 -0.05 0.01 -0.03 12 6 0.00 0.09 -0.12 -0.08 -0.05 0.06 0.02 -0.05 -0.05 13 6 -0.02 -0.01 0.06 -0.02 0.09 0.05 0.08 -0.03 -0.01 14 8 -0.02 -0.00 0.06 0.05 0.10 0.04 0.17 -0.04 0.02 15 8 -0.02 -0.06 0.17 -0.03 0.14 0.02 0.07 0.01 0.03 16 6 -0.01 0.04 -0.07 -0.08 0.03 0.02 0.09 0.02 0.02 17 6 0.00 0.00 -0.04 0.07 -0.12 -0.04 0.14 -0.02 0.00 18 1 0.03 0.16 -0.37 -0.03 -0.32 -0.02 0.12 -0.05 -0.10 19 1 -0.21 0.15 0.22 0.26 -0.16 -0.11 0.14 0.00 0.05 20 1 0.21 -0.31 0.04 0.11 -0.02 -0.05 0.24 -0.08 0.02 21 1 0.11 -0.05 -0.25 -0.18 0.04 0.03 0.09 0.02 0.01 22 1 -0.11 0.24 -0.12 -0.13 -0.02 0.02 0.07 0.03 0.02 23 1 0.04 0.03 -0.37 -0.18 -0.01 0.15 0.03 -0.05 -0.05 24 1 -0.01 0.35 -0.11 -0.12 -0.15 0.05 0.03 -0.04 -0.05 25 1 0.03 -0.02 0.10 -0.02 -0.10 0.02 -0.08 0.00 -0.06 26 1 -0.05 -0.14 -0.04 0.04 -0.13 -0.01 -0.08 0.03 -0.03 27 1 0.04 0.00 -0.01 0.13 0.04 -0.15 -0.01 0.03 0.41 28 1 0.04 -0.03 0.02 0.12 -0.08 -0.06 0.17 0.07 -0.35 29 1 0.05 -0.00 0.01 0.20 -0.09 -0.08 -0.57 -0.05 -0.12 10 11 12 A A A Frequencies -- 232.3408 237.9947 260.6930 Red. masses -- 2.1267 1.2871 1.2744 Frc consts -- 0.0676 0.0430 0.0510 IR Inten -- 2.9202 0.1244 0.6689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 -0.08 0.06 -0.02 -0.01 -0.01 0.00 0.01 2 6 -0.01 0.02 0.02 0.03 -0.02 0.01 -0.01 0.00 -0.01 3 8 -0.05 0.02 0.02 0.03 -0.03 0.01 0.00 -0.00 -0.01 4 6 0.07 -0.10 -0.09 -0.01 0.01 -0.00 -0.00 0.01 0.01 5 6 -0.03 0.12 0.04 0.02 -0.00 -0.03 -0.00 -0.01 0.00 6 8 0.02 -0.03 0.00 0.04 0.01 -0.00 -0.01 0.01 -0.00 7 1 0.16 0.29 0.19 0.00 -0.02 -0.06 -0.02 -0.02 -0.00 8 1 -0.27 0.26 0.00 0.05 -0.01 -0.04 0.01 -0.02 0.01 9 1 0.18 -0.37 -0.01 -0.04 0.05 -0.02 -0.01 0.03 0.00 10 1 0.17 -0.04 -0.39 -0.05 -0.01 0.04 -0.01 0.00 0.02 11 6 0.02 0.01 0.11 0.02 -0.02 0.03 -0.00 0.00 -0.02 12 6 0.04 0.04 0.05 -0.00 0.02 0.02 0.00 0.01 -0.02 13 6 0.01 -0.02 -0.00 -0.03 0.02 0.01 0.00 -0.02 0.03 14 8 -0.06 -0.01 -0.02 -0.06 0.02 -0.00 0.01 -0.01 0.00 15 8 0.04 -0.06 -0.03 -0.02 0.01 -0.00 -0.00 -0.04 0.08 16 6 0.06 -0.02 -0.01 -0.03 -0.00 -0.01 0.02 0.05 -0.08 17 6 -0.02 0.05 0.02 -0.04 0.00 -0.00 0.01 0.00 -0.00 18 1 0.02 0.09 0.14 -0.04 -0.02 0.07 -0.05 -0.26 0.50 19 1 -0.03 0.02 -0.02 -0.00 -0.02 -0.04 0.41 -0.15 -0.28 20 1 -0.12 0.10 0.00 -0.10 0.05 -0.02 -0.34 0.35 -0.11 21 1 0.09 -0.02 -0.01 -0.04 -0.00 -0.02 0.08 -0.02 -0.22 22 1 0.09 -0.02 -0.01 -0.03 0.01 -0.02 -0.03 0.20 -0.12 23 1 0.05 0.02 -0.02 -0.01 0.01 -0.02 0.02 -0.01 -0.07 24 1 0.10 0.09 0.06 0.00 0.06 0.02 -0.02 0.07 -0.02 25 1 0.01 0.02 0.19 0.03 -0.02 0.07 -0.01 0.00 -0.01 26 1 0.03 -0.10 0.09 0.03 -0.06 0.03 -0.01 -0.00 -0.02 27 1 -0.10 -0.04 -0.06 0.22 0.07 0.49 -0.03 -0.01 -0.03 28 1 -0.08 0.11 -0.17 0.44 -0.01 -0.43 -0.04 -0.00 0.05 29 1 -0.17 -0.09 -0.12 -0.46 -0.12 -0.15 0.03 0.03 0.03 13 14 15 A A A Frequencies -- 314.2762 351.5943 371.2106 Red. masses -- 4.1329 2.9282 3.2072 Frc consts -- 0.2405 0.2133 0.2604 IR Inten -- 9.0516 0.6976 7.6844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.10 -0.16 0.01 -0.01 -0.02 -0.01 -0.16 2 6 0.05 0.05 0.02 0.02 0.01 -0.05 0.02 0.02 0.09 3 8 0.01 0.09 0.03 0.17 -0.09 -0.05 0.05 -0.12 0.07 4 6 0.07 0.03 -0.04 0.03 0.06 0.01 -0.06 -0.05 0.01 5 6 0.10 0.07 -0.05 0.03 -0.00 -0.03 -0.01 -0.01 -0.02 6 8 0.16 -0.05 -0.03 -0.06 0.16 -0.03 -0.02 0.13 0.06 7 1 0.18 0.16 -0.06 -0.08 -0.12 -0.04 -0.09 -0.10 -0.02 8 1 0.01 0.11 -0.04 0.16 -0.07 -0.03 0.09 -0.02 -0.10 9 1 0.05 -0.06 -0.05 -0.00 0.22 -0.02 -0.11 -0.00 -0.02 10 1 0.12 0.06 -0.10 -0.10 -0.01 0.14 -0.13 -0.09 0.05 11 6 -0.03 -0.08 0.06 -0.01 -0.14 0.09 0.03 0.08 0.03 12 6 -0.01 -0.10 -0.06 -0.02 -0.03 0.05 0.06 0.04 0.01 13 6 -0.01 -0.04 -0.02 -0.01 0.01 0.02 0.05 0.02 0.01 14 8 0.21 -0.05 -0.00 -0.08 0.02 -0.01 0.16 0.01 0.03 15 8 -0.12 0.08 0.03 0.02 -0.01 -0.02 0.01 0.01 0.01 16 6 -0.18 0.03 -0.00 0.05 0.00 0.01 -0.07 -0.08 -0.05 17 6 -0.10 -0.07 -0.05 0.05 0.02 0.02 -0.17 -0.03 -0.03 18 1 -0.15 -0.16 -0.09 0.05 0.02 -0.00 -0.10 0.10 0.04 19 1 -0.03 -0.07 -0.04 0.03 0.02 0.02 -0.27 -0.03 -0.04 20 1 -0.04 -0.06 -0.04 0.06 0.01 0.02 -0.28 -0.02 -0.05 21 1 -0.22 0.02 -0.02 0.04 0.01 0.03 -0.10 -0.08 -0.06 22 1 -0.23 0.03 -0.01 0.07 -0.02 0.02 -0.10 -0.07 -0.06 23 1 -0.02 -0.11 -0.14 -0.10 -0.03 -0.03 0.10 0.03 -0.00 24 1 0.04 -0.01 -0.05 0.00 0.04 0.05 0.09 0.05 0.01 25 1 -0.15 -0.06 0.23 -0.10 -0.09 0.40 0.07 0.06 -0.05 26 1 -0.06 -0.26 0.03 0.09 -0.46 0.05 -0.01 0.16 0.04 27 1 -0.18 -0.15 0.23 -0.26 -0.23 -0.08 -0.09 0.01 -0.44 28 1 -0.18 0.11 0.08 -0.32 0.15 0.05 -0.14 0.23 -0.22 29 1 -0.30 0.17 0.10 -0.17 0.07 0.01 0.11 -0.30 -0.22 16 17 18 A A A Frequencies -- 394.9037 488.7179 519.7505 Red. masses -- 3.1821 3.5189 3.3422 Frc consts -- 0.2924 0.4952 0.5320 IR Inten -- 2.1983 7.3432 22.2358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.11 0.04 0.11 -0.01 0.04 0.23 -0.04 2 6 0.03 0.03 0.11 -0.07 0.06 -0.08 -0.09 0.13 0.01 3 8 0.02 -0.06 0.10 0.06 -0.08 -0.12 0.07 -0.10 0.00 4 6 -0.04 -0.05 -0.00 -0.00 -0.01 0.01 -0.02 -0.05 0.01 5 6 0.05 0.02 -0.05 -0.07 -0.05 0.05 0.02 -0.02 -0.01 6 8 0.10 0.04 0.05 -0.08 -0.08 -0.04 0.08 -0.12 0.01 7 1 0.04 0.01 -0.06 -0.05 -0.03 0.05 0.08 0.05 -0.03 8 1 0.07 0.04 -0.12 -0.10 -0.06 0.10 -0.04 0.02 -0.01 9 1 -0.10 -0.06 -0.04 0.07 0.10 0.04 -0.04 0.02 -0.01 10 1 -0.06 -0.06 0.00 -0.08 -0.05 0.05 -0.09 -0.09 0.05 11 6 -0.04 0.04 -0.01 0.04 0.13 0.16 -0.18 -0.00 0.01 12 6 -0.02 -0.04 -0.06 0.10 0.08 0.10 -0.13 -0.05 -0.04 13 6 -0.07 -0.07 -0.06 -0.02 -0.12 -0.01 -0.00 0.05 0.00 14 8 -0.09 -0.08 -0.05 0.07 -0.09 -0.07 0.03 0.04 0.04 15 8 -0.11 0.01 0.01 -0.09 0.01 -0.03 0.06 -0.02 0.01 16 6 -0.02 0.16 0.07 -0.08 0.09 0.04 0.08 -0.07 -0.03 17 6 0.17 0.01 0.02 0.01 -0.01 -0.00 0.01 0.01 0.01 18 1 0.03 -0.26 -0.12 -0.07 -0.16 -0.09 0.08 0.13 0.07 19 1 0.39 0.01 0.04 0.14 -0.00 0.01 -0.08 0.01 -0.00 20 1 0.38 0.01 0.05 0.14 -0.01 0.02 -0.08 0.01 -0.01 21 1 0.01 0.15 0.06 -0.08 0.09 0.04 0.08 -0.07 -0.03 22 1 -0.01 0.16 0.08 -0.06 0.05 0.04 0.08 -0.06 -0.03 23 1 0.02 -0.04 -0.05 0.32 0.00 -0.08 -0.21 -0.01 0.05 24 1 -0.00 -0.04 -0.05 0.23 0.26 0.12 -0.16 -0.13 -0.04 25 1 -0.06 0.03 -0.11 0.02 0.15 0.34 -0.38 0.04 0.24 26 1 -0.14 0.15 0.00 0.21 -0.08 0.14 -0.21 -0.23 -0.03 27 1 -0.04 0.04 -0.30 0.11 0.29 0.03 0.11 0.48 -0.07 28 1 -0.06 0.21 -0.19 0.15 -0.10 0.04 0.15 0.13 -0.08 29 1 0.06 -0.25 -0.17 0.13 0.17 0.03 0.12 0.12 -0.05 19 20 21 A A A Frequencies -- 596.2154 648.3075 651.4309 Red. masses -- 2.3026 3.3345 2.8883 Frc consts -- 0.4823 0.8257 0.7222 IR Inten -- 2.9438 3.1235 1.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.02 -0.16 0.03 -0.00 0.12 -0.00 2 6 -0.01 -0.01 0.01 -0.05 -0.03 0.08 0.07 0.03 0.03 3 8 0.00 0.01 0.02 0.16 0.04 0.08 0.05 0.02 -0.00 4 6 0.01 0.00 0.00 0.07 0.16 -0.11 -0.05 0.05 -0.11 5 6 0.02 0.01 -0.01 -0.08 0.02 -0.09 -0.18 -0.04 -0.01 6 8 0.02 0.00 -0.01 -0.04 -0.05 -0.03 0.01 -0.07 0.17 7 1 0.03 0.02 -0.01 -0.26 -0.12 -0.32 -0.40 -0.22 -0.28 8 1 0.01 0.02 -0.01 0.16 -0.20 0.11 0.15 -0.22 0.02 9 1 -0.02 -0.00 -0.01 0.20 -0.13 -0.02 0.21 -0.20 0.06 10 1 0.01 0.01 0.01 0.08 0.17 -0.45 -0.04 0.08 -0.50 11 6 -0.04 -0.00 -0.03 -0.13 0.08 0.09 0.09 -0.07 -0.06 12 6 -0.08 -0.02 0.06 -0.09 0.07 0.03 0.07 -0.07 -0.02 13 6 -0.05 -0.12 0.24 -0.04 0.02 -0.06 0.03 -0.02 0.06 14 8 0.05 0.05 -0.08 0.07 -0.02 0.02 -0.07 0.02 -0.02 15 8 0.01 0.03 -0.09 -0.02 -0.05 -0.01 0.02 0.05 0.01 16 6 0.03 -0.02 -0.01 0.03 -0.02 -0.01 -0.03 0.02 0.00 17 6 0.01 0.00 0.01 0.03 0.01 0.01 -0.02 -0.01 -0.01 18 1 0.03 0.04 0.02 0.03 0.02 0.01 -0.03 -0.01 -0.01 19 1 -0.01 0.01 0.02 0.02 0.01 0.00 -0.02 -0.01 -0.00 20 1 -0.01 -0.02 0.01 0.02 0.01 0.01 -0.03 -0.01 -0.01 21 1 -0.02 0.03 0.07 0.06 -0.03 -0.02 -0.05 0.02 0.02 22 1 0.08 -0.11 0.01 0.05 -0.00 -0.01 -0.04 -0.00 0.00 23 1 0.12 -0.18 -0.50 -0.09 0.08 0.08 0.08 -0.09 -0.09 24 1 -0.26 0.61 0.06 0.00 -0.00 0.04 -0.00 0.01 -0.03 25 1 -0.08 -0.03 -0.24 -0.06 0.07 0.03 0.04 -0.06 -0.04 26 1 0.01 0.21 0.00 -0.20 0.14 0.09 0.11 -0.08 -0.06 27 1 -0.01 -0.01 -0.02 0.05 -0.03 -0.01 -0.04 0.01 -0.00 28 1 -0.01 -0.01 -0.00 0.07 -0.23 0.02 -0.06 0.21 0.00 29 1 0.01 -0.03 -0.00 0.08 -0.25 0.02 -0.04 0.16 -0.00 22 23 24 A A A Frequencies -- 728.6756 781.4590 793.4301 Red. masses -- 4.2254 2.1100 3.0096 Frc consts -- 1.3219 0.7592 1.1163 IR Inten -- 2.6715 1.0212 10.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.01 -0.00 -0.01 0.02 0.17 -0.02 2 6 0.08 -0.02 -0.05 -0.02 0.01 -0.05 0.05 -0.03 -0.02 3 8 -0.06 0.01 -0.09 0.02 0.02 0.18 0.04 0.00 0.18 4 6 -0.05 -0.04 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.03 5 6 -0.02 -0.00 0.03 0.00 -0.00 -0.02 -0.02 -0.02 -0.00 6 8 0.09 0.04 0.18 -0.04 -0.01 -0.08 -0.08 -0.04 -0.15 7 1 -0.09 -0.06 -0.02 0.01 0.01 -0.03 0.00 0.01 -0.00 8 1 0.10 0.01 -0.14 -0.02 -0.02 0.04 -0.09 -0.06 0.13 9 1 0.06 -0.01 0.05 -0.13 -0.17 -0.03 -0.11 -0.15 -0.02 10 1 -0.05 -0.03 -0.06 0.02 0.01 -0.05 0.01 0.01 -0.04 11 6 0.07 -0.01 -0.06 0.06 0.03 -0.11 0.09 -0.12 0.01 12 6 -0.18 0.20 0.06 0.03 0.05 -0.04 -0.05 0.03 0.07 13 6 -0.13 0.01 -0.02 0.00 -0.06 0.11 -0.03 0.07 -0.09 14 8 0.16 -0.01 0.01 0.00 0.01 -0.03 0.04 0.00 0.04 15 8 -0.10 -0.15 -0.09 0.01 0.00 -0.02 -0.05 -0.08 -0.02 16 6 0.03 -0.03 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 0.01 17 6 0.06 0.04 0.02 -0.01 0.00 -0.00 0.01 0.01 0.01 18 1 0.02 -0.03 -0.02 -0.03 -0.04 -0.00 -0.02 -0.04 -0.05 19 1 0.13 0.03 0.02 0.05 0.02 0.04 0.03 -0.02 -0.04 20 1 0.13 0.03 0.03 -0.02 -0.05 0.00 0.12 0.07 0.02 21 1 0.11 -0.02 -0.00 -0.00 0.05 0.06 0.03 -0.05 -0.07 22 1 0.11 -0.03 0.00 -0.01 -0.06 0.01 0.06 0.08 0.00 23 1 -0.20 0.24 0.25 0.21 0.10 0.33 -0.25 0.01 -0.21 24 1 -0.38 -0.05 0.02 -0.30 -0.27 -0.10 0.12 0.22 0.09 25 1 0.24 0.02 0.26 0.13 0.09 0.42 0.19 -0.18 -0.41 26 1 0.13 -0.29 -0.10 -0.02 -0.49 -0.19 0.25 0.30 0.08 27 1 -0.04 -0.21 0.06 0.03 0.11 0.00 -0.03 0.02 0.02 28 1 -0.07 0.11 0.01 0.05 -0.11 0.01 -0.07 0.26 -0.01 29 1 -0.09 0.13 0.00 0.04 0.02 0.01 -0.08 0.28 -0.02 25 26 27 A A A Frequencies -- 813.4317 862.2829 876.9820 Red. masses -- 1.1054 2.3730 2.5826 Frc consts -- 0.4309 1.0395 1.1703 IR Inten -- 0.8548 47.1191 11.4247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.05 0.05 0.08 0.03 0.02 -0.00 2 6 -0.01 0.00 -0.01 0.12 0.01 0.21 0.05 -0.01 -0.00 3 8 -0.00 0.00 0.00 -0.00 0.01 -0.09 -0.01 0.00 0.01 4 6 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.01 -0.01 0.01 5 6 0.00 0.00 -0.00 -0.04 -0.04 -0.00 -0.02 -0.01 0.02 6 8 0.00 0.00 0.01 -0.07 -0.05 -0.11 -0.01 -0.00 -0.03 7 1 -0.00 -0.00 -0.00 0.06 0.04 0.14 -0.02 -0.01 0.01 8 1 0.01 0.00 -0.01 -0.22 -0.02 0.13 -0.02 -0.03 0.05 9 1 -0.00 -0.01 -0.00 0.07 0.22 -0.01 0.01 -0.03 0.02 10 1 -0.00 -0.00 -0.00 0.03 0.01 0.16 -0.01 -0.01 -0.02 11 6 -0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.03 0.02 12 6 0.00 -0.00 -0.00 0.00 0.02 -0.05 -0.04 0.02 -0.01 13 6 0.00 -0.01 0.01 -0.01 -0.02 0.07 -0.07 -0.05 -0.04 14 8 -0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 -0.08 -0.04 15 8 0.01 0.02 -0.02 -0.00 -0.03 -0.03 -0.10 0.18 0.08 16 6 -0.01 -0.03 0.06 -0.01 0.01 0.00 0.09 -0.12 -0.05 17 6 -0.00 -0.02 0.04 -0.01 0.01 0.01 0.14 -0.02 0.00 18 1 0.02 0.09 -0.16 -0.04 -0.05 -0.04 0.43 0.52 0.31 19 1 -0.25 -0.21 -0.34 0.03 -0.00 -0.01 -0.29 -0.00 0.01 20 1 0.28 0.37 0.01 0.06 0.02 0.01 -0.29 0.03 -0.06 21 1 -0.16 -0.26 -0.40 0.01 -0.00 -0.01 -0.15 -0.11 -0.06 22 1 0.19 0.46 0.00 0.04 0.02 0.01 -0.16 -0.10 -0.08 23 1 0.04 -0.00 0.01 0.05 0.06 0.18 0.04 0.01 0.02 24 1 -0.03 -0.01 -0.01 -0.16 -0.18 -0.08 -0.04 -0.02 -0.01 25 1 -0.01 0.02 0.05 0.11 0.01 0.08 0.11 0.03 0.07 26 1 -0.01 -0.05 -0.02 -0.28 -0.03 -0.02 0.05 -0.02 0.01 27 1 0.00 0.01 0.00 -0.07 -0.15 -0.14 -0.02 -0.13 0.01 28 1 0.01 -0.03 0.00 -0.10 0.55 -0.14 -0.05 0.12 -0.00 29 1 0.01 -0.01 0.00 -0.08 -0.33 -0.05 -0.05 0.05 -0.01 28 29 30 A A A Frequencies -- 907.7936 941.5346 950.9972 Red. masses -- 1.9915 3.2516 2.3898 Frc consts -- 0.9669 1.6983 1.2734 IR Inten -- 8.5437 6.7201 13.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.09 0.02 -0.05 0.00 -0.01 -0.01 2 6 0.00 0.01 0.03 0.09 -0.02 -0.05 -0.00 0.00 -0.01 3 8 0.10 0.10 0.03 0.01 0.01 0.02 0.05 0.06 -0.00 4 6 -0.00 -0.05 -0.12 -0.04 -0.03 0.01 0.05 -0.10 0.21 5 6 -0.01 -0.06 -0.10 -0.02 -0.01 0.02 -0.19 -0.02 -0.14 6 8 -0.07 -0.04 0.12 0.01 -0.00 -0.01 0.05 0.02 -0.04 7 1 0.21 0.09 0.31 -0.02 -0.02 0.01 -0.11 0.07 -0.17 8 1 -0.39 0.21 -0.29 -0.01 -0.01 0.00 -0.23 0.19 -0.56 9 1 -0.33 0.27 -0.35 -0.03 -0.06 0.02 0.43 -0.02 0.44 10 1 0.07 -0.02 0.37 -0.04 -0.03 -0.02 0.14 -0.05 0.16 11 6 0.01 -0.01 -0.01 -0.12 0.02 0.02 -0.00 0.01 0.00 12 6 0.00 0.01 0.02 -0.11 0.13 0.06 0.00 -0.01 -0.00 13 6 -0.00 0.00 -0.01 0.10 -0.08 -0.03 -0.01 0.01 -0.00 14 8 0.00 -0.01 -0.00 -0.03 -0.13 -0.07 0.00 0.01 0.01 15 8 -0.01 0.01 0.01 0.16 0.09 0.06 -0.00 -0.01 -0.00 16 6 0.00 -0.01 -0.00 0.02 0.09 0.05 -0.00 -0.00 -0.00 17 6 0.01 -0.00 -0.00 -0.11 -0.06 -0.04 0.00 0.00 0.00 18 1 0.02 0.03 0.02 -0.18 -0.17 -0.11 0.00 -0.00 -0.00 19 1 -0.02 0.00 0.00 -0.06 -0.07 -0.05 0.01 0.00 0.00 20 1 -0.02 0.00 -0.00 -0.06 -0.08 -0.03 0.01 0.00 0.00 21 1 -0.01 -0.00 -0.00 0.06 0.09 0.05 0.00 -0.00 -0.00 22 1 -0.01 -0.00 -0.00 0.06 0.09 0.05 0.00 -0.00 -0.00 23 1 0.00 0.00 -0.02 -0.18 0.15 0.09 0.01 -0.02 -0.02 24 1 0.03 0.03 0.02 -0.21 0.06 0.04 0.02 0.01 0.00 25 1 0.01 -0.01 -0.00 -0.03 0.01 -0.00 -0.04 0.02 0.02 26 1 0.05 -0.00 -0.00 -0.22 0.08 0.02 0.01 -0.01 0.00 27 1 0.02 -0.00 0.06 -0.04 -0.52 0.13 -0.00 -0.04 0.02 28 1 0.01 -0.13 0.06 -0.16 0.19 0.08 -0.01 -0.02 0.01 29 1 0.02 0.11 0.02 -0.18 0.36 -0.01 -0.01 0.02 0.00 31 32 33 A A A Frequencies -- 956.8808 990.4924 1034.0452 Red. masses -- 2.4751 2.0031 2.9324 Frc consts -- 1.3353 1.1578 1.8474 IR Inten -- 0.1715 0.6440 30.8109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.08 -0.01 0.08 -0.08 -0.03 0.01 -0.03 2 6 -0.12 -0.05 0.08 -0.06 -0.11 0.01 0.00 -0.01 0.01 3 8 -0.02 -0.02 -0.03 -0.00 -0.03 -0.02 -0.00 -0.01 0.00 4 6 0.08 0.05 0.02 0.05 0.03 0.02 0.01 0.01 -0.01 5 6 0.03 0.04 -0.07 0.04 0.04 -0.06 -0.03 -0.02 0.01 6 8 -0.01 -0.00 0.03 -0.02 0.00 0.04 0.01 0.02 -0.01 7 1 0.03 0.05 -0.08 0.02 0.03 -0.09 0.01 0.01 0.04 8 1 0.02 0.04 -0.08 0.07 0.03 -0.07 -0.06 -0.00 0.01 9 1 0.10 0.08 0.03 0.05 0.02 0.02 0.01 0.05 -0.02 10 1 0.09 0.05 0.04 0.04 0.02 -0.00 0.01 0.01 0.02 11 6 0.07 -0.11 -0.07 -0.06 -0.08 0.09 0.10 0.04 0.10 12 6 -0.06 0.10 0.07 0.07 0.07 -0.08 -0.06 -0.06 -0.11 13 6 0.05 -0.04 -0.05 -0.01 -0.04 0.10 -0.07 -0.01 0.03 14 8 -0.01 -0.09 -0.04 0.01 0.02 -0.02 0.00 0.02 0.00 15 8 0.05 0.05 0.04 -0.02 -0.00 -0.02 -0.10 0.07 0.02 16 6 0.01 0.03 0.02 -0.03 -0.01 -0.01 0.27 0.01 0.03 17 6 -0.03 -0.03 -0.02 0.03 0.01 0.01 -0.15 -0.07 -0.05 18 1 -0.01 -0.00 -0.00 0.06 0.07 0.04 -0.29 -0.32 -0.20 19 1 -0.07 -0.03 -0.02 -0.01 0.01 0.01 0.02 -0.11 -0.11 20 1 -0.07 -0.03 -0.03 0.00 0.03 0.00 0.01 -0.15 -0.02 21 1 -0.01 0.03 0.02 -0.06 -0.01 -0.02 0.40 0.05 0.11 22 1 -0.01 0.03 0.01 -0.05 -0.02 -0.01 0.41 0.08 0.05 23 1 -0.17 0.11 0.02 0.10 0.14 0.30 -0.06 -0.05 -0.01 24 1 -0.16 0.09 0.05 0.06 -0.28 -0.08 -0.05 -0.15 -0.11 25 1 0.27 -0.12 -0.09 0.35 -0.15 -0.22 0.22 0.02 0.01 26 1 0.16 -0.05 -0.05 -0.40 0.26 0.11 0.08 0.11 0.11 27 1 0.02 0.58 -0.18 0.02 0.02 0.13 0.03 0.14 0.04 28 1 0.14 0.03 -0.14 -0.03 -0.12 0.10 0.04 -0.18 0.03 29 1 0.15 -0.41 -0.01 -0.04 0.43 0.02 0.05 0.10 0.02 34 35 36 A A A Frequencies -- 1055.8470 1063.9869 1087.9097 Red. masses -- 4.5875 3.0187 4.1538 Frc consts -- 3.0132 2.0135 2.8966 IR Inten -- 33.4545 100.0451 61.0232 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.09 0.03 0.03 -0.04 -0.01 0.05 2 6 0.03 0.01 0.09 -0.02 -0.03 -0.08 -0.04 -0.00 -0.02 3 8 0.08 0.12 -0.10 -0.10 -0.10 0.06 0.10 0.10 -0.03 4 6 -0.18 -0.18 0.12 0.15 0.10 0.00 -0.14 -0.06 -0.04 5 6 0.24 0.18 -0.11 -0.00 0.03 -0.09 -0.07 -0.12 0.15 6 8 -0.18 -0.10 0.03 -0.04 -0.04 0.06 0.16 0.08 -0.07 7 1 -0.06 -0.08 -0.28 -0.00 0.04 -0.08 0.07 0.00 0.17 8 1 0.48 -0.02 0.03 -0.01 0.05 -0.13 -0.15 -0.03 0.06 9 1 0.01 -0.36 0.24 0.01 0.12 -0.08 -0.08 -0.11 -0.01 10 1 -0.07 -0.10 -0.23 0.10 0.05 0.13 -0.10 -0.02 -0.13 11 6 -0.03 -0.01 -0.06 -0.11 -0.01 -0.12 -0.14 -0.16 -0.09 12 6 0.05 0.00 0.06 0.11 0.02 0.11 0.15 0.14 0.09 13 6 -0.02 0.02 -0.03 -0.03 0.03 -0.04 -0.03 -0.01 0.02 14 8 0.00 0.01 0.01 0.01 0.02 0.02 0.01 -0.00 -0.01 15 8 -0.06 0.02 0.01 -0.09 0.02 0.01 -0.09 0.02 -0.00 16 6 0.09 -0.00 0.01 0.11 -0.01 0.01 0.09 0.01 0.01 17 6 -0.04 -0.02 -0.02 -0.04 -0.02 -0.02 -0.02 -0.04 -0.02 18 1 -0.06 -0.07 -0.04 -0.07 -0.09 -0.05 -0.01 -0.01 -0.01 19 1 -0.00 -0.03 -0.03 0.00 -0.04 -0.03 -0.06 -0.05 -0.04 20 1 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 -0.06 -0.05 -0.03 21 1 0.12 0.01 0.03 0.15 0.01 0.03 0.10 0.03 0.04 22 1 0.11 0.02 0.01 0.14 0.03 0.01 0.10 0.03 0.02 23 1 0.18 -0.03 -0.02 0.40 -0.05 0.01 0.25 0.15 0.23 24 1 0.11 0.09 0.07 0.28 0.14 0.13 0.35 -0.02 0.11 25 1 -0.04 -0.00 0.05 -0.18 0.01 0.05 -0.15 -0.19 -0.26 26 1 -0.02 -0.10 -0.07 -0.06 -0.20 -0.14 -0.27 0.03 -0.07 27 1 0.00 -0.02 0.03 -0.06 -0.33 -0.08 -0.01 0.20 -0.09 28 1 -0.01 0.02 0.02 -0.11 0.40 -0.05 0.06 -0.02 -0.06 29 1 0.01 0.00 0.01 -0.15 -0.06 -0.04 0.06 -0.24 0.00 37 38 39 A A A Frequencies -- 1124.6154 1135.2915 1142.9012 Red. masses -- 1.9739 2.1458 1.8729 Frc consts -- 1.4709 1.6295 1.4414 IR Inten -- 33.1333 13.0195 68.4210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.12 0.00 -0.01 0.00 -0.02 -0.04 -0.01 2 6 0.10 0.01 0.16 0.01 0.04 -0.01 0.06 0.10 -0.00 3 8 -0.04 -0.04 -0.01 -0.01 -0.00 0.01 -0.03 0.01 0.03 4 6 0.03 0.02 -0.01 0.02 -0.02 -0.00 0.09 -0.09 -0.04 5 6 -0.02 -0.01 -0.00 -0.01 0.03 -0.00 -0.06 0.12 0.02 6 8 0.01 0.02 -0.04 -0.01 -0.02 0.00 -0.00 -0.04 -0.02 7 1 0.01 0.02 0.02 -0.08 -0.04 -0.01 -0.37 -0.21 -0.01 8 1 -0.09 -0.07 0.20 0.08 -0.01 -0.02 0.33 -0.07 0.01 9 1 0.18 0.16 0.07 -0.01 0.06 -0.03 0.00 0.34 -0.12 10 1 -0.01 -0.01 0.05 -0.03 -0.05 0.06 -0.18 -0.25 0.29 11 6 0.00 -0.01 -0.09 0.01 -0.01 0.02 -0.00 -0.05 -0.00 12 6 0.02 -0.01 0.10 0.01 0.01 -0.03 0.03 0.07 -0.02 13 6 0.01 0.04 -0.07 -0.01 -0.00 0.03 0.04 -0.02 0.05 14 8 0.00 -0.01 0.01 0.01 0.04 0.02 -0.00 -0.02 -0.02 15 8 -0.02 -0.01 0.00 -0.01 -0.09 -0.05 -0.04 0.02 0.00 16 6 0.01 0.02 0.01 0.01 0.19 0.10 0.02 -0.04 -0.02 17 6 0.00 -0.02 -0.01 0.04 -0.16 -0.08 -0.01 0.03 0.02 18 1 0.03 0.03 0.02 0.29 0.32 0.19 -0.06 -0.06 -0.05 19 1 -0.05 -0.01 -0.00 -0.49 -0.13 -0.04 0.10 0.02 -0.00 20 1 -0.06 -0.02 -0.02 -0.47 -0.06 -0.16 0.11 0.02 0.04 21 1 0.01 0.02 0.01 0.02 0.19 0.08 -0.03 -0.03 -0.01 22 1 -0.00 0.02 0.01 0.02 0.17 0.10 -0.01 -0.04 -0.03 23 1 0.18 -0.08 -0.09 -0.12 0.04 0.02 -0.28 0.15 0.09 24 1 -0.20 0.20 0.07 0.06 -0.07 -0.02 0.11 -0.09 -0.01 25 1 -0.04 0.02 0.11 -0.11 -0.00 -0.04 -0.29 -0.05 -0.13 26 1 -0.33 -0.13 -0.13 0.09 0.04 0.03 0.10 0.08 0.02 27 1 0.08 0.15 0.22 -0.00 -0.03 -0.00 0.02 0.05 0.03 28 1 0.04 -0.46 0.14 0.00 -0.01 -0.00 0.04 -0.15 0.01 29 1 0.12 0.41 0.05 0.00 -0.04 -0.00 0.06 -0.03 0.01 40 41 42 A A A Frequencies -- 1158.8615 1178.1951 1195.7613 Red. masses -- 1.8810 1.5495 2.8692 Frc consts -- 1.4883 1.2673 2.4172 IR Inten -- 160.5621 2.6927 333.4325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.00 -0.00 -0.00 0.01 0.02 0.03 2 6 -0.06 -0.12 -0.01 0.00 0.01 0.00 -0.03 -0.08 -0.05 3 8 0.02 0.06 0.01 -0.00 -0.00 0.00 0.02 0.02 -0.01 4 6 0.05 -0.09 -0.05 -0.00 0.00 0.00 -0.00 -0.01 0.00 5 6 -0.06 0.08 0.06 0.00 -0.00 -0.00 -0.01 0.01 0.02 6 8 0.05 0.00 -0.03 -0.00 -0.00 0.00 0.01 0.00 0.00 7 1 -0.29 -0.16 0.00 0.01 0.00 0.00 -0.06 -0.05 0.04 8 1 0.30 -0.05 -0.02 -0.01 0.00 0.00 0.08 0.04 -0.13 9 1 -0.13 0.21 -0.18 0.01 -0.00 0.01 -0.14 -0.07 -0.07 10 1 -0.13 -0.19 0.21 0.00 0.00 -0.00 0.04 0.02 0.01 11 6 -0.01 0.03 0.01 0.00 -0.00 0.00 0.01 0.05 0.04 12 6 -0.03 -0.07 0.02 -0.00 0.00 -0.00 0.04 -0.04 0.04 13 6 -0.07 0.03 -0.07 -0.00 -0.01 0.01 0.31 0.05 0.01 14 8 0.00 0.01 0.02 0.00 0.00 -0.00 -0.04 -0.00 0.00 15 8 0.06 -0.00 0.01 0.01 0.02 -0.05 -0.17 -0.04 -0.04 16 6 -0.02 0.01 0.01 -0.02 -0.08 0.15 0.06 -0.01 0.01 17 6 0.00 -0.00 -0.01 0.01 0.05 -0.11 0.00 -0.00 -0.01 18 1 0.01 0.01 0.02 -0.02 -0.11 0.22 0.01 0.01 0.02 19 1 -0.02 0.01 0.02 0.20 0.23 0.26 0.00 -0.00 -0.00 20 1 -0.04 -0.02 -0.01 -0.22 -0.33 -0.07 -0.02 -0.04 -0.01 21 1 0.06 -0.01 -0.01 0.31 -0.32 -0.29 -0.15 -0.00 -0.02 22 1 0.02 0.03 0.01 -0.28 0.45 0.04 -0.16 0.04 -0.01 23 1 0.45 -0.17 -0.06 -0.01 0.01 0.01 -0.32 -0.00 -0.11 24 1 -0.13 0.10 0.01 0.01 -0.01 -0.00 -0.61 0.18 -0.04 25 1 0.43 0.01 0.10 -0.02 -0.00 -0.01 0.07 0.05 0.07 26 1 -0.20 -0.05 -0.02 0.02 0.01 0.00 -0.40 0.01 -0.01 27 1 -0.02 0.05 -0.06 0.00 -0.00 0.00 -0.01 0.02 -0.07 28 1 -0.01 0.13 -0.04 0.00 -0.01 0.00 -0.00 0.13 -0.05 29 1 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.01 43 44 45 A A A Frequencies -- 1226.9568 1235.6921 1247.8224 Red. masses -- 1.3261 2.1776 1.5276 Frc consts -- 1.1763 1.9591 1.4015 IR Inten -- 9.0578 62.6394 27.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.01 -0.09 0.03 0.06 0.03 -0.03 0.01 2 6 -0.11 -0.00 0.03 0.20 -0.10 -0.15 -0.06 0.15 -0.02 3 8 0.00 0.04 0.01 -0.03 0.03 0.05 -0.01 -0.01 0.03 4 6 0.03 -0.06 -0.03 0.01 -0.01 -0.02 -0.03 0.03 -0.03 5 6 0.01 -0.03 -0.03 0.04 -0.04 -0.03 0.05 -0.03 0.02 6 8 0.01 0.04 0.02 -0.06 0.01 0.04 -0.02 -0.03 -0.01 7 1 0.19 0.25 -0.42 0.17 0.14 -0.21 0.06 -0.06 0.19 8 1 -0.19 -0.17 0.47 -0.13 -0.01 0.05 0.06 0.14 -0.33 9 1 0.22 0.27 0.06 0.29 0.21 0.13 0.36 0.24 0.18 10 1 -0.32 -0.26 -0.01 -0.40 -0.24 -0.13 -0.31 -0.12 -0.19 11 6 0.00 0.01 -0.02 -0.03 0.03 0.05 0.02 -0.07 0.04 12 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 13 6 0.04 0.00 0.01 -0.02 -0.00 -0.01 -0.01 0.02 -0.04 14 8 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 15 8 -0.02 -0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 0.01 16 6 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 22 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 23 1 -0.09 0.01 -0.01 0.07 -0.01 0.02 0.30 -0.04 0.03 24 1 0.05 0.00 0.00 -0.04 -0.01 -0.01 -0.43 0.02 -0.06 25 1 0.10 0.01 0.02 -0.19 0.03 -0.01 0.20 -0.10 -0.11 26 1 0.19 -0.05 -0.01 -0.28 0.08 0.04 -0.09 0.12 0.05 27 1 -0.01 -0.16 0.02 -0.01 0.38 -0.14 -0.03 -0.18 -0.00 28 1 -0.08 0.07 0.06 0.17 0.01 -0.19 -0.01 -0.03 0.03 29 1 -0.10 0.05 -0.02 0.17 -0.16 0.05 -0.05 -0.09 -0.02 46 47 48 A A A Frequencies -- 1258.5715 1296.3993 1321.0357 Red. masses -- 1.4079 1.1008 1.6429 Frc consts -- 1.3139 1.0900 1.6892 IR Inten -- 15.4930 0.9044 190.4919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.03 0.00 0.01 2 6 -0.02 -0.10 0.05 -0.00 -0.00 0.00 0.08 0.10 -0.03 3 8 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.00 4 6 -0.04 0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.01 5 6 0.04 -0.01 0.04 0.00 0.00 0.00 -0.01 -0.00 -0.01 6 8 0.00 -0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.01 0.01 7 1 -0.01 -0.14 0.34 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 8 1 0.15 0.14 -0.38 0.00 0.00 -0.00 -0.06 -0.03 0.09 9 1 0.34 0.25 0.15 0.00 0.00 0.00 -0.03 -0.05 0.00 10 1 -0.20 -0.05 -0.15 -0.00 0.00 -0.00 0.06 0.02 0.04 11 6 -0.03 0.06 -0.05 0.00 0.00 -0.00 -0.10 -0.01 -0.02 12 6 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.11 -0.02 -0.01 13 6 0.03 -0.01 0.04 -0.00 -0.00 0.00 0.10 0.01 0.03 14 8 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 15 8 -0.01 -0.00 -0.01 -0.00 -0.01 0.03 -0.02 -0.02 -0.01 16 6 0.00 0.00 0.00 -0.00 -0.01 0.02 0.02 0.01 0.01 17 6 0.00 -0.00 0.00 0.01 0.04 -0.07 -0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.05 0.10 -0.01 -0.01 -0.00 19 1 -0.00 -0.00 -0.00 0.12 0.15 0.14 0.00 -0.00 -0.01 20 1 0.00 0.00 0.00 -0.13 -0.19 -0.05 -0.00 -0.02 0.00 21 1 -0.02 0.00 -0.00 -0.65 -0.02 -0.08 -0.15 0.00 -0.02 22 1 -0.03 0.00 -0.00 0.66 0.02 0.09 -0.12 0.00 -0.01 23 1 -0.26 0.02 -0.04 -0.01 0.00 0.00 0.25 -0.07 0.03 24 1 0.44 -0.01 0.07 0.01 -0.01 -0.00 0.44 0.00 0.07 25 1 0.06 0.07 0.12 -0.01 0.00 0.00 0.73 -0.05 0.06 26 1 0.18 -0.14 -0.06 0.01 -0.00 -0.00 0.08 0.00 0.00 27 1 0.02 0.05 0.02 0.00 0.00 0.00 -0.04 -0.05 0.00 28 1 -0.04 0.06 0.01 -0.00 0.00 0.00 0.11 -0.16 -0.03 29 1 -0.02 0.12 0.00 -0.00 0.00 0.00 0.10 -0.15 -0.00 49 50 51 A A A Frequencies -- 1329.5602 1369.8651 1381.0555 Red. masses -- 1.2679 1.3449 1.3106 Frc consts -- 1.3206 1.4870 1.4728 IR Inten -- 28.0632 8.9497 2.2479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.00 0.02 0.00 0.01 -0.00 2 6 0.03 -0.07 0.03 -0.02 0.01 -0.07 -0.01 -0.01 0.00 3 8 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 0.02 -0.02 4 6 -0.02 -0.00 -0.02 -0.09 -0.03 -0.05 0.06 0.03 0.09 5 6 -0.00 0.01 -0.02 0.00 0.04 -0.09 -0.02 0.01 -0.11 6 8 0.01 0.01 -0.00 0.02 0.01 0.02 0.03 0.00 0.01 7 1 -0.02 -0.05 0.13 -0.05 -0.13 0.42 -0.07 -0.21 0.60 8 1 0.01 -0.05 0.10 -0.01 -0.19 0.43 -0.11 -0.13 0.26 9 1 0.11 0.05 0.06 0.39 0.14 0.23 -0.22 -0.16 -0.06 10 1 0.12 0.07 0.06 0.36 0.19 0.25 -0.47 -0.24 -0.31 11 6 -0.08 -0.01 0.03 0.00 0.01 0.01 0.01 -0.00 -0.00 12 6 -0.02 0.03 -0.04 0.03 -0.01 0.01 -0.00 0.00 -0.00 13 6 0.05 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 14 8 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 8 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 16 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 19 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 20 1 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 21 1 -0.07 0.00 -0.01 0.07 0.00 0.01 -0.01 -0.00 -0.00 22 1 -0.08 -0.00 -0.01 0.07 0.01 0.01 -0.01 -0.00 -0.00 23 1 0.46 -0.01 0.14 -0.17 0.01 -0.05 0.02 -0.00 -0.01 24 1 -0.31 -0.02 -0.09 -0.01 0.00 0.00 0.01 -0.01 -0.00 25 1 -0.23 -0.02 -0.08 0.10 0.00 0.00 -0.04 0.00 0.01 26 1 0.69 0.02 0.10 -0.17 0.00 -0.01 -0.00 0.01 0.00 27 1 0.01 0.05 0.02 -0.02 -0.01 -0.08 -0.02 -0.04 -0.00 28 1 -0.00 0.02 -0.02 0.03 0.02 -0.03 0.01 -0.03 0.02 29 1 0.03 0.06 0.01 -0.04 -0.05 -0.01 -0.01 -0.03 -0.01 52 53 54 A A A Frequencies -- 1393.7928 1409.5076 1413.3937 Red. masses -- 1.3523 1.4908 1.3751 Frc consts -- 1.5478 1.7450 1.6185 IR Inten -- 1.8102 25.3520 24.6973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 0.08 -0.01 -0.00 -0.14 0.01 2 6 0.03 0.00 0.01 0.03 -0.02 0.00 0.02 0.05 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 4 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 6 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 0.01 -0.04 -0.01 0.00 -0.03 0.00 -0.00 0.03 8 1 -0.01 0.02 -0.04 -0.01 0.02 -0.03 -0.02 -0.01 0.02 9 1 -0.06 -0.02 -0.03 -0.02 0.01 -0.01 -0.05 -0.03 -0.02 10 1 -0.04 -0.02 -0.04 -0.00 -0.00 -0.02 -0.04 -0.02 -0.04 11 6 -0.09 0.01 -0.00 -0.08 0.03 -0.00 -0.06 -0.00 -0.01 12 6 0.07 -0.02 0.00 0.12 -0.02 0.01 0.06 -0.02 0.00 13 6 0.02 -0.01 -0.00 -0.08 0.00 -0.01 -0.03 0.00 -0.00 14 8 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 15 8 -0.02 0.02 0.01 0.02 -0.00 0.00 0.01 0.00 0.00 16 6 -0.10 -0.03 -0.03 0.04 0.01 0.01 0.01 0.00 0.00 17 6 -0.01 -0.05 -0.02 0.05 0.05 0.03 0.03 0.02 0.02 18 1 0.14 0.22 0.13 -0.15 -0.28 -0.16 -0.07 -0.14 -0.08 19 1 0.12 0.06 0.17 -0.22 -0.06 -0.18 -0.12 -0.03 -0.08 20 1 0.14 0.17 -0.03 -0.24 -0.16 0.01 -0.13 -0.07 0.00 21 1 0.50 0.03 0.13 -0.18 -0.03 -0.07 -0.04 -0.01 -0.02 22 1 0.50 0.08 0.03 -0.19 -0.05 -0.01 -0.04 -0.02 -0.00 23 1 -0.22 0.03 -0.01 -0.37 0.04 -0.06 -0.19 0.02 -0.00 24 1 -0.19 0.06 -0.03 -0.25 0.03 -0.04 -0.13 0.05 -0.02 25 1 0.27 -0.00 0.01 0.23 0.00 -0.02 0.29 -0.01 0.05 26 1 0.24 -0.03 0.02 0.20 -0.08 0.01 0.14 0.03 0.02 27 1 -0.01 -0.04 0.05 -0.08 -0.24 0.10 0.15 0.42 -0.08 28 1 0.03 -0.07 0.01 0.10 -0.27 0.13 -0.15 0.42 -0.23 29 1 0.06 -0.07 -0.01 0.08 -0.31 -0.09 -0.01 0.48 0.17 55 56 57 A A A Frequencies -- 1426.9809 1466.9579 1483.2578 Red. masses -- 1.4427 1.0800 1.0679 Frc consts -- 1.7308 1.3694 1.3843 IR Inten -- 3.8834 8.4303 9.9588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 2 6 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 3 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.01 8 1 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.02 9 1 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.04 -0.00 10 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.01 -0.03 11 6 -0.03 0.01 -0.00 0.02 0.01 0.02 0.01 0.03 0.03 12 6 0.06 -0.01 0.00 -0.01 -0.05 -0.04 -0.01 0.03 0.02 13 6 -0.07 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 14 8 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 15 8 0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.09 0.04 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.11 -0.05 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 0.15 0.39 0.21 0.00 0.01 0.01 -0.00 0.00 -0.01 19 1 0.41 0.04 0.15 0.00 -0.00 -0.01 0.01 0.00 0.01 20 1 0.43 0.11 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.00 21 1 -0.36 -0.02 -0.11 -0.01 0.00 0.00 0.01 0.00 0.00 22 1 -0.37 -0.07 -0.01 -0.01 0.00 -0.00 0.01 0.01 -0.00 23 1 -0.17 0.01 -0.04 -0.05 0.12 0.62 0.05 -0.06 -0.28 24 1 -0.11 0.00 -0.02 0.07 0.63 0.01 -0.00 -0.29 0.00 25 1 0.12 0.00 0.00 -0.01 -0.03 -0.25 0.01 -0.03 -0.37 26 1 0.07 -0.02 0.00 -0.06 -0.24 -0.03 -0.05 -0.36 -0.04 27 1 0.01 0.02 0.01 0.04 -0.02 0.18 0.05 -0.12 0.42 28 1 -0.01 0.01 -0.01 -0.06 0.09 -0.01 -0.05 0.26 -0.18 29 1 0.02 0.01 0.01 0.15 -0.05 0.01 0.50 -0.04 0.09 58 59 60 A A A Frequencies -- 1487.3763 1490.4890 1493.6905 Red. masses -- 1.0386 1.0623 1.0676 Frc consts -- 1.3537 1.3905 1.4034 IR Inten -- 7.2262 0.9149 10.3897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.04 -0.01 -0.03 -0.01 0.00 -0.03 2 6 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.01 -0.01 -0.02 3 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 5 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 6 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.00 0.00 0.02 0.02 0.02 0.03 0.03 0.02 8 1 -0.00 -0.00 0.00 0.03 -0.02 0.00 0.04 -0.02 0.01 9 1 -0.00 0.00 0.00 0.00 -0.03 0.01 0.05 -0.09 0.03 10 1 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.03 -0.02 0.10 11 6 -0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.04 -0.04 12 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 13 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.02 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.07 -0.32 0.63 0.00 0.00 -0.01 -0.00 -0.00 -0.00 19 1 -0.50 0.05 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 20 1 0.49 -0.09 0.06 -0.01 0.01 -0.00 -0.00 0.01 -0.00 21 1 0.01 0.03 0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 22 1 -0.01 -0.04 -0.02 0.00 0.01 -0.00 -0.00 -0.02 0.00 23 1 0.00 -0.00 -0.01 0.04 -0.02 -0.08 -0.00 0.01 0.05 24 1 0.00 -0.01 -0.00 -0.00 -0.08 0.00 0.01 0.06 -0.00 25 1 0.00 -0.00 -0.01 0.06 -0.02 -0.19 -0.03 0.05 0.49 26 1 -0.00 -0.01 -0.00 -0.02 -0.18 -0.02 0.00 0.49 0.05 27 1 0.00 0.00 0.01 0.20 0.40 0.17 0.12 0.01 0.46 28 1 -0.00 0.00 0.00 -0.46 0.02 0.48 -0.22 0.20 0.06 29 1 0.01 -0.00 0.00 -0.34 -0.28 -0.17 0.32 -0.21 -0.01 61 62 63 A A A Frequencies -- 1498.6662 1514.2127 1518.1087 Red. masses -- 1.0477 1.0881 1.0838 Frc consts -- 1.3864 1.4699 1.4716 IR Inten -- 3.1192 3.3164 6.7686 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 -0.01 -0.00 -0.00 0.00 3 8 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.05 0.01 0.01 -0.00 -0.00 -0.00 6 8 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.30 -0.31 -0.13 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 -0.40 0.18 0.07 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.13 0.50 -0.09 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 0.24 0.13 -0.45 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 14 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 8 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 16 6 0.02 0.03 0.02 0.00 -0.00 -0.00 0.03 -0.06 -0.03 17 6 0.02 -0.04 -0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.01 18 1 -0.11 -0.23 -0.13 -0.00 -0.00 -0.00 -0.06 -0.14 -0.08 19 1 -0.17 0.25 0.49 -0.00 0.00 0.00 -0.08 0.14 0.28 20 1 -0.10 0.56 -0.12 -0.00 0.00 -0.00 -0.04 0.31 -0.06 21 1 0.02 -0.16 -0.31 -0.00 0.00 0.00 -0.21 0.25 0.52 22 1 -0.02 -0.34 0.06 -0.00 0.00 -0.00 -0.14 0.58 -0.14 23 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 24 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 25 1 -0.00 -0.00 -0.01 -0.02 0.01 0.09 0.00 0.00 0.01 26 1 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.00 0.01 0.00 27 1 -0.00 0.00 -0.01 0.03 0.04 0.06 -0.00 -0.00 0.00 28 1 0.01 -0.01 -0.00 -0.06 0.03 0.04 0.00 0.00 -0.00 29 1 -0.01 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1522.1223 1777.6500 2998.5752 Red. masses -- 1.1039 11.5054 1.0728 Frc consts -- 1.5069 21.4212 5.6831 IR Inten -- 0.1287 226.7965 48.1731 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 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 3 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.04 0.05 0.00 0.00 -0.00 0.02 -0.04 0.00 5 6 -0.07 -0.01 -0.02 0.00 0.00 -0.00 -0.05 0.04 0.00 6 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.36 0.37 0.16 -0.00 -0.00 0.00 0.58 -0.56 -0.13 8 1 0.47 -0.25 -0.04 -0.00 0.00 0.00 0.05 0.13 0.06 9 1 -0.15 0.41 -0.09 0.00 -0.00 0.00 0.04 -0.01 -0.06 10 1 0.20 0.11 -0.39 -0.00 0.00 0.00 -0.26 0.48 0.03 11 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 0.02 -0.05 -0.02 -0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.09 0.69 0.35 0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.03 -0.44 -0.23 -0.00 0.00 0.00 15 8 -0.00 0.00 -0.00 0.01 -0.04 -0.02 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 0.03 0.04 0.03 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 0.13 0.03 -0.02 -0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 0.12 -0.01 0.05 0.00 -0.00 -0.00 23 1 0.00 0.00 0.01 0.20 -0.08 -0.14 0.00 0.00 -0.00 24 1 0.00 0.00 0.00 0.08 -0.14 0.00 -0.00 -0.00 0.00 25 1 -0.01 0.00 0.04 -0.04 0.03 0.01 -0.00 -0.01 0.00 26 1 -0.01 0.04 0.01 -0.03 0.00 0.01 -0.00 0.00 -0.01 27 1 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 28 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 29 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 67 68 69 A A A Frequencies -- 3009.7624 3035.3682 3035.9396 Red. masses -- 1.0658 1.0350 1.0630 Frc consts -- 5.6885 5.6181 5.7726 IR Inten -- 63.1235 17.7159 5.4765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.37 0.36 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.07 -0.17 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.14 -0.03 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.38 0.69 0.04 -0.00 0.00 0.00 0.01 -0.01 -0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 12 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.06 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.53 -0.26 -0.08 0.03 -0.01 -0.00 19 1 0.00 -0.00 0.00 -0.00 0.50 -0.27 0.00 0.03 -0.02 20 1 0.00 -0.00 -0.00 -0.09 0.08 0.55 -0.00 0.00 0.03 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 23 1 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.07 0.38 -0.10 24 1 0.00 -0.00 0.00 0.01 0.00 -0.04 -0.12 -0.05 0.84 25 1 -0.00 -0.03 0.00 0.00 0.01 -0.00 -0.01 -0.11 0.02 26 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.02 0.04 -0.24 27 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.02 -0.02 28 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.08 -0.05 -0.07 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.10 70 71 72 A A A Frequencies -- 3042.9173 3051.0678 3054.6114 Red. masses -- 1.0362 1.0579 1.0625 Frc consts -- 5.6529 5.8022 5.8411 IR Inten -- 11.2571 13.5485 12.4535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.06 12 6 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.01 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.06 -0.03 0.00 -0.01 -0.00 17 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.10 -0.06 -0.02 0.01 -0.01 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.00 -0.01 0.00 20 1 0.00 -0.00 -0.00 0.01 -0.00 -0.05 0.00 -0.00 -0.01 21 1 0.00 0.01 -0.01 0.03 0.62 -0.34 0.00 0.07 -0.04 22 1 -0.00 0.00 0.01 -0.08 0.09 0.67 -0.01 0.01 0.08 23 1 -0.01 -0.04 0.01 -0.00 -0.01 0.00 0.03 0.19 -0.05 24 1 0.03 0.01 -0.20 -0.00 -0.00 0.02 -0.03 -0.01 0.18 25 1 -0.00 -0.03 0.01 -0.00 -0.06 0.01 0.03 0.45 -0.08 26 1 0.00 0.01 -0.06 0.01 0.02 -0.10 -0.07 -0.14 0.81 27 1 0.49 -0.15 -0.13 -0.01 0.00 0.00 0.06 -0.02 -0.01 28 1 -0.36 -0.24 -0.33 0.01 0.01 0.01 -0.06 -0.04 -0.06 29 1 -0.12 -0.15 0.58 0.00 0.00 -0.01 -0.01 -0.01 0.04 73 74 75 A A A Frequencies -- 3074.7346 3083.5628 3093.0561 Red. masses -- 1.0953 1.1068 1.0931 Frc consts -- 6.1008 6.2006 6.1615 IR Inten -- 1.7911 1.3949 35.1585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.07 -0.03 6 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.12 0.10 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.72 0.35 9 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.23 -0.04 -0.39 10 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 11 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.02 -0.07 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.01 0.03 -0.07 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.01 -0.02 0.05 -0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 0.34 -0.18 -0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 0.06 -0.07 -0.38 0.00 -0.00 -0.00 21 1 -0.00 0.01 -0.00 -0.02 -0.51 0.26 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 -0.07 0.10 0.59 -0.00 0.00 0.00 23 1 0.13 0.79 -0.17 0.00 0.01 -0.00 0.00 0.00 -0.00 24 1 0.06 0.00 -0.37 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 -0.02 -0.40 0.05 0.00 0.00 -0.00 0.00 0.01 -0.00 26 1 -0.01 -0.01 0.11 0.00 -0.00 0.00 0.00 0.00 -0.01 27 1 -0.04 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 28 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.01 76 77 78 A A A Frequencies -- 3099.5245 3100.1609 3101.6796 Red. masses -- 1.1005 1.0997 1.1008 Frc consts -- 6.2292 6.2271 6.2393 IR Inten -- 26.0711 23.8395 19.7462 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 0.01 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.04 -0.02 -0.05 0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.02 -0.01 6 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.10 0.09 0.02 -0.07 0.07 0.01 8 1 -0.01 -0.02 -0.01 0.13 0.28 0.14 0.09 0.20 0.10 9 1 0.01 -0.00 -0.02 -0.35 0.05 0.59 -0.26 0.04 0.44 10 1 0.00 -0.01 0.00 -0.09 0.16 -0.00 -0.07 0.13 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.04 -0.03 -0.01 -0.06 0.04 12 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.06 0.06 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.70 -0.34 -0.09 0.04 -0.02 -0.01 -0.01 0.01 0.00 19 1 -0.02 -0.37 0.21 -0.00 -0.02 0.01 0.00 0.00 -0.00 20 1 0.05 -0.05 -0.40 0.00 -0.00 -0.03 -0.00 0.00 0.02 21 1 -0.00 -0.09 0.05 -0.00 -0.01 0.00 -0.00 0.00 -0.00 22 1 0.01 -0.02 -0.10 0.00 -0.00 -0.01 -0.00 0.00 0.01 23 1 0.00 0.01 -0.00 -0.04 -0.20 0.04 0.05 0.27 -0.06 24 1 0.00 0.00 -0.01 -0.01 -0.00 0.11 0.02 0.00 -0.15 25 1 0.00 0.04 -0.01 -0.03 -0.45 0.06 0.04 0.62 -0.08 26 1 0.00 0.00 -0.03 -0.02 -0.04 0.27 0.03 0.05 -0.36 27 1 -0.00 0.00 0.00 0.06 -0.02 -0.02 -0.07 0.02 0.02 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 0.01 0.01 -0.03 -0.01 -0.01 0.03 79 80 81 A A A Frequencies -- 3111.1593 3112.6485 3116.2029 Red. masses -- 1.1057 1.1023 1.1026 Frc consts -- 6.3058 6.2923 6.3086 IR Inten -- 36.3772 16.6259 27.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 -0.01 -0.09 -0.09 -0.00 0.01 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 8 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.02 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.01 0.03 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.52 0.26 -0.00 -0.01 0.00 0.00 0.00 -0.00 20 1 -0.09 0.10 0.58 -0.00 0.00 0.01 0.00 -0.00 -0.00 21 1 -0.02 -0.34 0.17 -0.00 -0.01 0.00 0.00 0.00 -0.00 22 1 -0.04 0.07 0.39 -0.00 0.00 0.01 0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.01 0.05 -0.01 0.01 0.07 -0.01 24 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 25 1 -0.00 -0.01 0.00 -0.00 -0.04 0.01 0.00 0.06 -0.01 26 1 -0.00 -0.00 0.00 -0.01 -0.01 0.07 0.00 0.00 -0.04 27 1 0.01 -0.00 -0.00 -0.18 0.05 0.03 0.75 -0.25 -0.20 28 1 -0.01 -0.00 -0.01 0.42 0.29 0.38 0.33 0.24 0.32 29 1 0.00 0.00 -0.02 -0.15 -0.19 0.69 0.03 0.06 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 358.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 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 Molecular mass: 188.10486 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 845.228834 6163.724062 6334.854525 X 0.999990 0.004105 0.001736 Y -0.003947 0.996546 -0.082952 Z -0.002070 0.082944 0.996552 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10247 0.01405 0.01367 Rotational constants (GHZ): 2.13521 0.29280 0.28489 Zero-point vibrational energy 648588.3 (Joules/Mol) 155.01632 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.52 47.24 86.01 96.13 120.51 (Kelvin) 147.37 213.20 262.65 305.93 334.29 342.42 375.08 452.17 505.87 534.09 568.18 703.16 747.81 857.82 932.77 937.26 1048.40 1124.35 1141.57 1170.35 1240.63 1261.78 1306.11 1354.66 1368.27 1376.74 1425.10 1487.76 1519.13 1530.84 1565.26 1618.07 1633.43 1644.38 1667.34 1695.16 1720.43 1765.32 1777.89 1795.34 1810.80 1865.23 1900.68 1912.94 1970.93 1987.03 2005.36 2027.97 2033.56 2053.11 2110.63 2134.08 2140.00 2144.48 2149.09 2156.25 2178.61 2184.22 2189.99 2557.64 4314.28 4330.38 4367.22 4368.04 4378.08 4389.81 4394.90 4423.86 4436.56 4450.22 4459.52 4460.44 4462.63 4476.26 4478.41 4483.52 Zero-point correction= 0.247034 (Hartree/Particle) Thermal correction to Energy= 0.266766 Thermal correction to Enthalpy= 0.267900 Thermal correction to Gibbs Free Energy= 0.190727 Sum of electronic and zero-point Energies= -653.455656 Sum of electronic and thermal Energies= -653.435924 Sum of electronic and thermal Enthalpies= -653.434790 Sum of electronic and thermal Free Energies= -653.511964 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.398 60.673 135.271 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 42.510 Rotational 1.067 2.981 32.413 Vibrational 165.264 54.711 60.348 Vibration 1 0.712 1.987 7.768 Vibration 2 0.712 1.984 6.013 Vibration 3 0.715 1.978 4.826 Vibration 4 0.716 1.975 4.606 Vibration 5 0.718 1.969 4.160 Vibration 6 0.721 1.959 3.765 Vibration 7 0.732 1.930 3.046 Vibration 8 0.743 1.900 2.647 Vibration 9 0.754 1.871 2.359 Vibration 10 0.762 1.849 2.194 Vibration 11 0.765 1.842 2.150 Vibration 12 0.775 1.815 1.983 Vibration 13 0.804 1.743 1.650 Vibration 14 0.826 1.687 1.458 Vibration 15 0.839 1.656 1.367 Vibration 16 0.855 1.618 1.266 Vibration 17 0.927 1.455 0.937 Vibration 18 0.953 1.399 0.849 Vibration 19 1.023 1.258 0.667 Vibration 20 1.075 1.162 0.565 Vibration 21 1.078 1.156 0.560 Vibration 22 1.159 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.867362D-73 -73.061799 -168.231010 Total V=0 0.371374D+22 21.569811 49.666325 Vib (Bot) 0.200093D-87 -87.698769 -201.933878 Vib (Bot) 1 0.183381D+02 1.263354 2.908979 Vib (Bot) 2 0.757209D+01 0.879216 2.024469 Vib (Bot) 3 0.415218D+01 0.618276 1.423632 Vib (Bot) 4 0.371287D+01 0.569709 1.311804 Vib (Bot) 5 0.295675D+01 0.470814 1.084090 Vib (Bot) 6 0.241220D+01 0.382413 0.880538 Vib (Bot) 7 0.165463D+01 0.218702 0.503579 Vib (Bot) 8 0.133291D+01 0.124802 0.287368 Vib (Bot) 9 0.113535D+01 0.055130 0.126942 Vib (Bot) 10 0.103300D+01 0.014099 0.032465 Vib (Bot) 11 0.100668D+01 0.002892 0.006658 Vib (Bot) 12 0.912169D+00 -0.039925 -0.091930 Vib (Bot) 13 0.741454D+00 -0.129916 -0.299142 Vib (Bot) 14 0.652078D+00 -0.185700 -0.427591 Vib (Bot) 15 0.611950D+00 -0.213284 -0.491105 Vib (Bot) 16 0.568510D+00 -0.245262 -0.564736 Vib (Bot) 17 0.435651D+00 -0.360862 -0.830914 Vib (Bot) 18 0.401630D+00 -0.396174 -0.912225 Vib (Bot) 19 0.332010D+00 -0.478848 -1.102589 Vib (Bot) 20 0.293460D+00 -0.532452 -1.226015 Vib (Bot) 21 0.291334D+00 -0.535609 -1.233286 Vib (Bot) 22 0.244317D+00 -0.612046 -1.409288 Vib (V=0) 0.856725D+07 6.932842 15.963458 Vib (V=0) 1 0.188449D+02 1.275194 2.936242 Vib (V=0) 2 0.808858D+01 0.907872 2.090453 Vib (V=0) 3 0.468217D+01 0.670447 1.543762 Vib (V=0) 4 0.424638D+01 0.628019 1.446067 Vib (V=0) 5 0.349873D+01 0.543910 1.252399 Vib (V=0) 6 0.296347D+01 0.471801 1.086361 Vib (V=0) 7 0.222853D+01 0.348018 0.801342 Vib (V=0) 8 0.192361D+01 0.284117 0.654203 Vib (V=0) 9 0.174057D+01 0.240692 0.554215 Vib (V=0) 10 0.164764D+01 0.216863 0.499346 Vib (V=0) 11 0.162401D+01 0.210590 0.484900 Vib (V=0) 12 0.154022D+01 0.187582 0.431924 Vib (V=0) 13 0.139429D+01 0.144353 0.332385 Vib (V=0) 14 0.132171D+01 0.121136 0.278926 Vib (V=0) 15 0.129024D+01 0.110671 0.254830 Vib (V=0) 16 0.125710D+01 0.099371 0.228809 Vib (V=0) 17 0.116317D+01 0.065642 0.151147 Vib (V=0) 18 0.114133D+01 0.057412 0.132196 Vib (V=0) 19 0.110019D+01 0.041469 0.095485 Vib (V=0) 20 0.107976D+01 0.033326 0.076736 Vib (V=0) 21 0.107868D+01 0.032894 0.075742 Vib (V=0) 22 0.105650D+01 0.023869 0.054960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160204D+09 8.204674 18.891961 Rotational 0.270580D+07 6.432295 14.810907 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001228 -0.000001267 -0.000001571 2 6 0.000005610 -0.000001423 -0.000002981 3 8 -0.000004916 0.000002877 0.000004350 4 6 0.000000649 -0.000007162 -0.000005871 5 6 -0.000007384 -0.000000132 -0.000001684 6 8 0.000003026 0.000004683 0.000004319 7 1 0.000000043 0.000000607 -0.000000419 8 1 -0.000000003 0.000000232 -0.000000870 9 1 -0.000000762 0.000000174 0.000000339 10 1 -0.000000308 0.000000212 0.000001057 11 6 -0.000002013 -0.000000312 0.000002804 12 6 0.000000409 -0.000001638 0.000001655 13 6 0.000006316 -0.000011771 -0.000008675 14 8 -0.000003476 0.000001472 0.000004602 15 8 -0.000001083 0.000012637 0.000002108 16 6 -0.000002107 -0.000004668 0.000003895 17 6 0.000000891 0.000001576 -0.000000920 18 1 0.000000099 0.000000270 0.000000506 19 1 0.000000479 -0.000000374 0.000000004 20 1 0.000000071 0.000000099 0.000000510 21 1 0.000000025 0.000001073 -0.000000228 22 1 0.000001376 0.000000936 -0.000000769 23 1 0.000001126 0.000000627 -0.000001037 24 1 0.000000289 0.000000883 -0.000001294 25 1 -0.000001433 -0.000000265 -0.000000112 26 1 0.000001579 0.000000716 0.000000357 27 1 0.000000154 0.000000077 -0.000000369 28 1 -0.000000039 -0.000000090 -0.000000447 29 1 0.000000152 -0.000000049 0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012637 RMS 0.000003090 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012476 RMS 0.000001667 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 --- 0.00033 0.00115 0.00191 0.00237 0.00242 Eigenvalues --- 0.00269 0.00390 0.00511 0.02071 0.03329 Eigenvalues --- 0.03630 0.03771 0.04119 0.04220 0.04282 Eigenvalues --- 0.04340 0.04364 0.04463 0.04485 0.04489 Eigenvalues --- 0.04662 0.04964 0.05094 0.05708 0.06105 Eigenvalues --- 0.07011 0.07728 0.08652 0.08844 0.09151 Eigenvalues --- 0.09389 0.09416 0.10270 0.10430 0.11105 Eigenvalues --- 0.11788 0.11954 0.12397 0.12421 0.13389 Eigenvalues --- 0.13416 0.14515 0.15578 0.16521 0.19136 Eigenvalues --- 0.19916 0.20538 0.21089 0.22313 0.23054 Eigenvalues --- 0.23497 0.24398 0.24714 0.26093 0.26446 Eigenvalues --- 0.27033 0.29298 0.30049 0.30866 0.31574 Eigenvalues --- 0.32112 0.32673 0.32797 0.33012 0.33207 Eigenvalues --- 0.33475 0.33502 0.33605 0.33652 0.33855 Eigenvalues --- 0.33970 0.34021 0.34198 0.34300 0.34374 Eigenvalues --- 0.34544 0.34770 0.36107 0.36751 0.43493 Eigenvalues --- 0.85168 Angle between quadratic step and forces= 67.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87520 0.00000 0.00000 0.00000 0.00000 2.87520 R2 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R3 2.06132 0.00000 0.00000 -0.00000 -0.00000 2.06132 R4 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R5 2.71164 -0.00001 0.00000 -0.00002 -0.00002 2.71162 R6 2.71303 0.00000 0.00000 0.00001 0.00001 2.71305 R7 2.89331 -0.00000 0.00000 0.00000 0.00000 2.89331 R8 2.69541 -0.00001 0.00000 -0.00002 -0.00002 2.69538 R9 2.87167 0.00000 0.00000 0.00002 0.00002 2.87168 R10 2.05954 -0.00000 0.00000 -0.00000 -0.00000 2.05954 R11 2.07130 0.00000 0.00000 0.00000 0.00000 2.07131 R12 2.69408 -0.00001 0.00000 -0.00002 -0.00002 2.69406 R13 2.07184 0.00000 0.00000 0.00000 0.00000 2.07185 R14 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06015 R15 2.88392 -0.00000 0.00000 0.00000 0.00000 2.88392 R16 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R17 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R18 2.85903 -0.00000 0.00000 -0.00000 -0.00000 2.85903 R19 2.06359 0.00000 0.00000 0.00000 0.00000 2.06360 R20 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 R21 2.27974 0.00001 0.00000 0.00001 0.00001 2.27976 R22 2.55081 -0.00001 0.00000 -0.00004 -0.00004 2.55077 R23 2.73653 0.00000 0.00000 0.00002 0.00002 2.73655 R24 2.85909 -0.00000 0.00000 -0.00001 -0.00001 2.85908 R25 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R26 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06428 -0.00000 0.00000 0.00000 0.00000 2.06428 R28 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R29 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A1 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A2 1.93557 0.00000 0.00000 0.00001 0.00001 1.93558 A3 1.92430 -0.00000 0.00000 -0.00001 -0.00001 1.92428 A4 1.89069 -0.00000 0.00000 0.00000 0.00000 1.89069 A5 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A6 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A7 1.88546 0.00000 0.00000 0.00001 0.00001 1.88547 A8 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A9 1.99840 0.00000 0.00000 0.00000 0.00000 1.99840 A10 1.85296 0.00000 0.00000 -0.00000 -0.00000 1.85296 A11 1.93283 -0.00000 0.00000 -0.00001 -0.00001 1.93282 A12 1.86751 -0.00000 0.00000 -0.00000 -0.00000 1.86751 A13 1.88175 0.00000 0.00000 0.00001 0.00001 1.88176 A14 1.78494 0.00000 0.00000 0.00000 0.00000 1.78495 A15 1.88843 -0.00000 0.00000 0.00001 0.00001 1.88844 A16 1.93705 0.00000 0.00000 0.00001 0.00001 1.93706 A17 1.99188 -0.00000 0.00000 -0.00000 -0.00000 1.99187 A18 1.94763 -0.00000 0.00000 -0.00001 -0.00001 1.94762 A19 1.91008 -0.00000 0.00000 -0.00001 -0.00001 1.91007 A20 1.79084 -0.00000 0.00000 -0.00001 -0.00001 1.79084 A21 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94537 A22 1.99007 0.00000 0.00000 -0.00000 -0.00000 1.99007 A23 1.93397 0.00000 0.00000 0.00001 0.00001 1.93398 A24 1.89100 0.00000 0.00000 0.00001 0.00001 1.89101 A25 1.90914 -0.00000 0.00000 -0.00001 -0.00001 1.90913 A26 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A27 1.98808 -0.00001 0.00000 -0.00003 -0.00003 1.98805 A28 1.88358 0.00000 0.00000 0.00001 0.00001 1.88359 A29 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A30 1.91125 0.00000 0.00000 0.00001 0.00001 1.91126 A31 1.92940 0.00000 0.00000 0.00001 0.00001 1.92941 A32 1.85576 -0.00000 0.00000 -0.00000 -0.00000 1.85576 A33 1.97055 -0.00000 0.00000 0.00000 0.00000 1.97055 A34 1.96202 -0.00000 0.00000 -0.00001 -0.00001 1.96201 A35 1.92288 -0.00000 0.00000 -0.00001 -0.00001 1.92287 A36 1.88305 0.00000 0.00000 0.00001 0.00001 1.88306 A37 1.86796 0.00000 0.00000 0.00002 0.00002 1.86798 A38 1.85111 -0.00000 0.00000 -0.00001 -0.00001 1.85110 A39 2.19502 -0.00000 0.00000 -0.00001 -0.00001 2.19501 A40 1.93433 -0.00000 0.00000 0.00001 0.00001 1.93434 A41 2.15372 0.00000 0.00000 0.00001 0.00001 2.15373 A42 2.02821 -0.00000 0.00000 -0.00000 -0.00000 2.02821 A43 1.87930 -0.00000 0.00000 -0.00001 -0.00001 1.87929 A44 1.89507 -0.00000 0.00000 -0.00001 -0.00001 1.89506 A45 1.89488 -0.00000 0.00000 -0.00002 -0.00002 1.89486 A46 1.95607 0.00000 0.00000 0.00002 0.00002 1.95609 A47 1.95638 0.00000 0.00000 0.00001 0.00001 1.95639 A48 1.88058 -0.00000 0.00000 0.00001 0.00001 1.88059 A49 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A50 1.93844 0.00000 0.00000 0.00000 0.00000 1.93845 A51 1.93849 -0.00000 0.00000 -0.00000 -0.00000 1.93849 A52 1.88966 0.00000 0.00000 -0.00000 -0.00000 1.88966 A53 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A54 1.89234 -0.00000 0.00000 0.00000 0.00000 1.89234 D1 -1.08469 -0.00000 0.00000 0.00002 0.00002 -1.08467 D2 0.93153 -0.00000 0.00000 0.00003 0.00003 0.93156 D3 3.03615 0.00000 0.00000 0.00002 0.00002 3.03618 D4 1.00078 -0.00000 0.00000 0.00003 0.00003 1.00080 D5 3.01700 0.00000 0.00000 0.00003 0.00003 3.01703 D6 -1.16157 0.00000 0.00000 0.00003 0.00003 -1.16154 D7 3.10935 -0.00000 0.00000 0.00003 0.00003 3.10938 D8 -1.15761 0.00000 0.00000 0.00003 0.00003 -1.15758 D9 0.94700 0.00000 0.00000 0.00003 0.00003 0.94703 D10 2.32404 0.00000 0.00000 -0.00004 -0.00004 2.32400 D11 0.26340 -0.00000 0.00000 -0.00005 -0.00005 0.26335 D12 -1.75778 0.00000 0.00000 -0.00004 -0.00004 -1.75782 D13 -1.88444 -0.00000 0.00000 0.00004 0.00004 -1.88440 D14 0.15219 0.00000 0.00000 0.00005 0.00005 0.15224 D15 2.21709 -0.00000 0.00000 0.00004 0.00004 2.21713 D16 1.03243 0.00000 0.00000 0.00004 0.00004 1.03248 D17 -3.12459 -0.00000 0.00000 0.00004 0.00004 -3.12455 D18 -1.12219 0.00000 0.00000 0.00005 0.00005 -1.12214 D19 -1.10440 -0.00000 0.00000 0.00003 0.00003 -1.10437 D20 1.02176 -0.00000 0.00000 0.00003 0.00003 1.02179 D21 3.02417 -0.00000 0.00000 0.00004 0.00004 3.02420 D22 -3.11652 0.00000 0.00000 0.00004 0.00004 -3.11648 D23 -0.99036 0.00000 0.00000 0.00004 0.00004 -0.99032 D24 1.01205 0.00000 0.00000 0.00005 0.00005 1.01209 D25 -0.54236 0.00000 0.00000 0.00003 0.00003 -0.54233 D26 -2.65047 0.00000 0.00000 0.00003 0.00003 -2.65044 D27 1.53680 0.00000 0.00000 0.00003 0.00003 1.53683 D28 0.61643 0.00000 0.00000 -0.00000 -0.00000 0.61643 D29 -1.45397 0.00000 0.00000 -0.00001 -0.00001 -1.45397 D30 2.65715 0.00000 0.00000 0.00000 0.00000 2.65715 D31 2.65132 0.00000 0.00000 0.00001 0.00001 2.65133 D32 0.58092 0.00000 0.00000 0.00000 0.00000 0.58093 D33 -1.59115 0.00000 0.00000 0.00001 0.00001 -1.59114 D34 -1.45526 -0.00000 0.00000 -0.00001 -0.00001 -1.45527 D35 2.75752 -0.00000 0.00000 -0.00001 -0.00001 2.75751 D36 0.58545 -0.00000 0.00000 -0.00000 -0.00000 0.58545 D37 -0.47430 0.00000 0.00000 -0.00003 -0.00003 -0.47432 D38 1.60411 -0.00000 0.00000 -0.00003 -0.00003 1.60407 D39 -2.58454 0.00000 0.00000 -0.00003 -0.00003 -2.58457 D40 2.96827 0.00000 0.00000 -0.00001 -0.00001 2.96826 D41 -1.17958 0.00000 0.00000 -0.00000 -0.00000 -1.17958 D42 0.88093 -0.00000 0.00000 -0.00003 -0.00003 0.88091 D43 0.85748 0.00000 0.00000 -0.00001 -0.00001 0.85747 D44 2.99282 0.00000 0.00000 -0.00000 -0.00000 2.99282 D45 -1.22985 -0.00000 0.00000 -0.00003 -0.00003 -1.22988 D46 -1.18151 -0.00000 0.00000 -0.00002 -0.00002 -1.18153 D47 0.95382 -0.00000 0.00000 -0.00001 -0.00001 0.95381 D48 3.01433 -0.00000 0.00000 -0.00004 -0.00004 3.01430 D49 -0.22199 0.00000 0.00000 -0.00001 -0.00001 -0.22200 D50 2.93522 -0.00000 0.00000 -0.00003 -0.00003 2.93519 D51 -2.40097 0.00000 0.00000 -0.00001 -0.00001 -2.40098 D52 0.75624 -0.00000 0.00000 -0.00002 -0.00002 0.75621 D53 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89673 D54 -1.22924 -0.00000 0.00000 -0.00002 -0.00002 -1.22926 D55 3.10861 0.00000 0.00000 0.00003 0.00003 3.10864 D56 -0.01781 0.00000 0.00000 0.00002 0.00002 -0.01779 D57 -3.13995 -0.00000 0.00000 0.00002 0.00002 -3.13993 D58 -1.01850 0.00000 0.00000 0.00003 0.00003 -1.01847 D59 1.02153 -0.00000 0.00000 0.00003 0.00003 1.02155 D60 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D61 -1.05425 0.00000 0.00000 0.00001 0.00001 -1.05424 D62 1.05323 0.00000 0.00000 0.00002 0.00002 1.05325 D63 1.05823 0.00000 0.00000 0.00002 0.00002 1.05825 D64 -3.13726 0.00000 0.00000 0.00002 0.00002 -3.13724 D65 -1.02977 0.00000 0.00000 0.00002 0.00002 -1.02975 D66 -1.05901 -0.00000 0.00000 -0.00001 -0.00001 -1.05901 D67 1.02869 -0.00000 0.00000 -0.00001 -0.00001 1.02868 D68 3.13618 -0.00000 0.00000 -0.00001 -0.00001 3.13617 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-9.466815D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4349 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4357 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5311 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4263 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5196 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0899 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0961 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4256 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5261 -DE/DX = 0.0 ! ! R16 R(11,25) 1.0907 -DE/DX = 0.0 ! ! R17 R(11,26) 1.0927 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5129 -DE/DX = 0.0 ! ! R19 R(12,23) 1.092 -DE/DX = 0.0 ! ! R20 R(12,24) 1.095 -DE/DX = 0.0 ! ! R21 R(13,14) 1.2064 -DE/DX = 0.0 ! ! R22 R(13,15) 1.3498 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4481 -DE/DX = 0.0 ! ! R24 R(16,17) 1.513 -DE/DX = 0.0 ! ! R25 R(16,21) 1.0914 -DE/DX = 0.0 ! ! R26 R(16,22) 1.0912 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0924 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0915 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,27) 109.4925 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.8998 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.2541 -DE/DX = 0.0 ! ! A4 A(27,1,28) 108.3285 -DE/DX = 0.0 ! ! A5 A(27,1,29) 108.8237 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.9924 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0289 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.0914 -DE/DX = 0.0 ! ! A9 A(1,2,11) 114.5 -DE/DX = 0.0 ! ! A10 A(3,2,6) 106.167 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.743 -DE/DX = 0.0 ! ! A12 A(6,2,11) 107.0006 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.8163 -DE/DX = 0.0 ! ! A14 A(3,4,5) 102.2696 -DE/DX = 0.0 ! ! A15 A(3,4,9) 108.199 -DE/DX = 0.0 ! ! A16 A(3,4,10) 110.9849 -DE/DX = 0.0 ! ! A17 A(5,4,9) 114.1261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 111.5909 -DE/DX = 0.0 ! ! A19 A(9,4,10) 109.4394 -DE/DX = 0.0 ! ! A20 A(4,5,6) 102.6078 -DE/DX = 0.0 ! ! A21 A(4,5,7) 111.4619 -DE/DX = 0.0 ! ! A22 A(4,5,8) 114.0225 -DE/DX = 0.0 ! ! A23 A(6,5,7) 110.8084 -DE/DX = 0.0 ! ! A24 A(6,5,8) 108.3463 -DE/DX = 0.0 ! ! A25 A(7,5,8) 109.3855 -DE/DX = 0.0 ! ! A26 A(2,6,5) 108.3906 -DE/DX = 0.0 ! ! A27 A(2,11,12) 113.9086 -DE/DX = 0.0 ! ! A28 A(2,11,25) 107.921 -DE/DX = 0.0 ! ! A29 A(2,11,26) 108.3226 -DE/DX = 0.0 ! ! A30 A(12,11,25) 109.5067 -DE/DX = 0.0 ! ! A31 A(12,11,26) 110.5464 -DE/DX = 0.0 ! ! A32 A(25,11,26) 106.3275 -DE/DX = 0.0 ! ! A33 A(11,12,13) 112.9044 -DE/DX = 0.0 ! ! A34 A(11,12,23) 112.4153 -DE/DX = 0.0 ! ! A35 A(11,12,24) 110.1731 -DE/DX = 0.0 ! ! A36 A(13,12,23) 107.8906 -DE/DX = 0.0 ! ! A37 A(13,12,24) 107.0263 -DE/DX = 0.0 ! ! A38 A(23,12,24) 106.061 -DE/DX = 0.0 ! ! A39 A(12,13,14) 125.7656 -DE/DX = 0.0 ! ! A40 A(12,13,15) 110.829 -DE/DX = 0.0 ! ! A41 A(14,13,15) 123.3991 -DE/DX = 0.0 ! ! A42 A(13,15,16) 116.208 -DE/DX = 0.0 ! ! A43 A(15,16,17) 107.6761 -DE/DX = 0.0 ! ! A44 A(15,16,21) 108.5797 -DE/DX = 0.0 ! ! A45 A(15,16,22) 108.5686 -DE/DX = 0.0 ! ! A46 A(17,16,21) 112.0747 -DE/DX = 0.0 ! ! A47 A(17,16,22) 112.0923 -DE/DX = 0.0 ! ! A48 A(21,16,22) 107.7493 -DE/DX = 0.0 ! ! A49 A(16,17,18) 109.6453 -DE/DX = 0.0 ! ! A50 A(16,17,19) 111.0646 -DE/DX = 0.0 ! ! A51 A(16,17,20) 111.0675 -DE/DX = 0.0 ! ! A52 A(18,17,19) 108.2695 -DE/DX = 0.0 ! ! A53 A(18,17,20) 108.2819 -DE/DX = 0.0 ! ! A54 A(19,17,20) 108.4232 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) -62.148 -DE/DX = 0.0 ! ! D2 D(27,1,2,6) 53.373 -DE/DX = 0.0 ! ! D3 D(27,1,2,11) 173.9587 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 57.3402 -DE/DX = 0.0 ! ! D5 D(28,1,2,6) 172.8612 -DE/DX = 0.0 ! ! D6 D(28,1,2,11) -66.5531 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) 178.1526 -DE/DX = 0.0 ! ! D8 D(29,1,2,6) -66.3264 -DE/DX = 0.0 ! ! D9 D(29,1,2,11) 54.2593 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 133.1577 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 15.0917 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) -100.7136 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) -107.9702 -DE/DX = 0.0 ! ! D14 D(3,2,6,5) 8.7196 -DE/DX = 0.0 ! ! D15 D(11,2,6,5) 127.0298 -DE/DX = 0.0 ! ! D16 D(1,2,11,12) 59.154 -DE/DX = 0.0 ! ! D17 D(1,2,11,25) -179.0261 -DE/DX = 0.0 ! ! D18 D(1,2,11,26) -64.2965 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) -63.2775 -DE/DX = 0.0 ! ! D20 D(3,2,11,25) 58.5424 -DE/DX = 0.0 ! ! D21 D(3,2,11,26) 173.272 -DE/DX = 0.0 ! ! D22 D(6,2,11,12) -178.5634 -DE/DX = 0.0 ! ! D23 D(6,2,11,25) -56.7435 -DE/DX = 0.0 ! ! D24 D(6,2,11,26) 57.986 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -31.075 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) -151.8606 -DE/DX = 0.0 ! ! D27 D(2,3,4,10) 88.052 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 35.319 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -83.3061 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 152.2432 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 151.9096 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 33.2845 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -91.1662 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -83.3805 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 157.9944 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) 33.5437 -DE/DX = 0.0 ! ! D37 D(4,5,6,2) -27.1751 -DE/DX = 0.0 ! ! D38 D(7,5,6,2) 91.9085 -DE/DX = 0.0 ! ! D39 D(8,5,6,2) -148.0834 -DE/DX = 0.0 ! ! D40 D(2,11,12,13) 170.0693 -DE/DX = 0.0 ! ! D41 D(2,11,12,23) -67.5849 -DE/DX = 0.0 ! ! D42 D(2,11,12,24) 50.4738 -DE/DX = 0.0 ! ! D43 D(25,11,12,13) 49.1301 -DE/DX = 0.0 ! ! D44 D(25,11,12,23) 171.476 -DE/DX = 0.0 ! ! D45 D(25,11,12,24) -70.4654 -DE/DX = 0.0 ! ! D46 D(26,11,12,13) -67.6958 -DE/DX = 0.0 ! ! D47 D(26,11,12,23) 54.65 -DE/DX = 0.0 ! ! D48 D(26,11,12,24) 172.7087 -DE/DX = 0.0 ! ! D49 D(11,12,13,14) -12.7189 -DE/DX = 0.0 ! ! D50 D(11,12,13,15) 168.1757 -DE/DX = 0.0 ! ! D51 D(23,12,13,14) -137.5654 -DE/DX = 0.0 ! ! D52 D(23,12,13,15) 43.3293 -DE/DX = 0.0 ! ! D53 D(24,12,13,14) 108.6751 -DE/DX = 0.0 ! ! D54 D(24,12,13,15) -70.4303 -DE/DX = 0.0 ! ! D55 D(12,13,15,16) 178.1103 -DE/DX = 0.0 ! ! D56 D(14,13,15,16) -1.0203 -DE/DX = 0.0 ! ! D57 D(13,15,16,17) -179.9058 -DE/DX = 0.0 ! ! D58 D(13,15,16,21) -58.3555 -DE/DX = 0.0 ! ! D59 D(13,15,16,22) 58.5292 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) 179.9793 -DE/DX = 0.0 ! ! D61 D(15,16,17,19) -60.4043 -DE/DX = 0.0 ! ! D62 D(15,16,17,20) 60.3456 -DE/DX = 0.0 ! ! D63 D(21,16,17,18) 60.6319 -DE/DX = 0.0 ! ! D64 D(21,16,17,19) -179.7517 -DE/DX = 0.0 ! ! D65 D(21,16,17,20) -59.0018 -DE/DX = 0.0 ! ! D66 D(22,16,17,18) -60.6766 -DE/DX = 0.0 ! ! D67 D(22,16,17,19) 58.9398 -DE/DX = 0.0 ! ! D68 D(22,16,17,20) 179.6898 -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 0.621823D+00 0.158052D+01 0.527203D+01 x 0.530679D+00 0.134885D+01 0.449928D+01 y -0.135572D+00 -0.344590D+00 -0.114943D+01 z -0.294388D+00 -0.748259D+00 -0.249592D+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 0.121730D+03 0.180386D+02 0.200706D+02 aniso 0.441654D+02 0.654464D+01 0.728189D+01 xx 0.103986D+03 0.154092D+02 0.171450D+02 yx 0.857014D+01 0.126996D+01 0.141303D+01 yy 0.148749D+03 0.220423D+02 0.245253D+02 zx -0.169640D+01 -0.251381D+00 -0.279699D+00 zy 0.290581D+01 0.430597D+00 0.479103D+00 zz 0.112456D+03 0.166642D+02 0.185415D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 2.45376170 0.62686025 -1.36119575 8 4.47390755 0.48421847 0.44203637 6 6.47441426 -0.93820537 -0.67147410 6 5.05296953 -2.75415174 -2.38270539 8 2.98437489 -1.25646694 -3.24057785 1 4.37851204 -4.41056900 -1.33679401 1 6.12960936 -3.37475715 -4.02585314 1 7.52915545 -1.85702600 0.84014260 1 7.74576621 0.28963995 -1.75145447 6 2.45931191 3.18877990 -2.70573163 6 1.98566896 5.42956478 -0.95314913 6 2.44396633 7.95053729 -2.22150416 8 3.49079691 8.26477807 -4.22216058 8 1.54827385 9.86229760 -0.78987956 6 1.94424500 12.38910037 -1.76305638 6 0.81360797 14.22834864 0.11129976 1 1.08003294 16.16034816 -0.56518957 1 -1.20893215 13.89848615 0.34579698 1 1.72006188 14.05801465 1.95619264 1 3.96944940 12.68625319 -2.01527897 1 1.05306128 12.52564416 -3.61762909 1 0.06737089 5.44198930 -0.19262190 1 3.24947860 5.33567977 0.68271930 1 4.28619847 3.41441951 -3.63303953 1 1.04686427 3.13490689 -4.21115199 1 0.08898677 -1.92633831 0.72547771 1 -0.30677909 1.27736670 1.58847404 1 -1.59514559 0.14891359 -1.29881126 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.621823D+00 0.158052D+01 0.527203D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.621823D+00 0.158052D+01 0.527203D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.121730D+03 0.180386D+02 0.200706D+02 aniso 0.441654D+02 0.654464D+01 0.728189D+01 xx 0.111125D+03 0.164671D+02 0.183221D+02 yx -0.105491D+02 -0.156322D+01 -0.173932D+01 yy 0.147271D+03 0.218234D+02 0.242818D+02 zx -0.621953D+01 -0.921639D+00 -0.102546D+01 zy 0.250423D+01 0.371088D+00 0.412891D+00 zz 0.106794D+03 0.158252D+02 0.176079D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\03-Apr -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H16O4 ethyl levulinate acetal (85 °C)\\0,1\C,0.,0., 0.\C,0.,0.,1.521488392\O,1.3644825213,0.,1.9655966182\C,1.4919938242,0 .9905844186,2.9839054131\C,0.4601547483,2.0229819738,2.5611611822\O,-0 .5809074034,1.2167504664,2.0146703765\H,0.8627080785,2.7055014706,1.80 34329716\H,0.0476680092,2.6023190576,3.3874366724\H,2.5183065781,1.357 2009698,2.9755321373\H,1.2624220548,0.571357203,3.9702882075\C,-0.7769 249758,-1.1564788625,2.1564136906\C,-0.2619239139,-2.5378490409,1.7619 67861\C,-0.8805538501,-3.6518929274,2.57754992\O,-1.5249442367,-3.5120 407972,3.5877847328\O,-0.601454116,-4.855941516,2.0349492186\C,-1.1038 458913,-6.0111916818,2.7491065723\C,-0.6828282251,-7.2448859774,1.9811 199064\H,-1.0461507043,-8.1384208659,2.4938201446\H,-1.0961120855,-7.2 381730093,0.9709103129\H,0.4042969612,-7.3099339151,1.9086387962\H,-0. 6956682386,-5.9989307742,3.7611862511\H,-2.1889982893,-5.9267023691,2. 8270104696\H,-0.432624405,-2.7601467959,0.7065413634\H,0.821322378,-2. 5940507494,1.9120594656\H,-0.7219150144,-1.042961645,3.2398068146\H,-1 .8311606335,-1.0495924356,1.8894672681\H,0.4801756129,0.9087342903,-0. 3638115898\H,0.5499208155,-0.8579140921,-0.3891269359\H,-1.023369377,- 0.0330076481,-0.3778201228\\Version=ES64L-G16RevC.01\State=1-A\HF=-653 .7026901\RMSD=4.980e-09\RMSF=3.090e-06\ZeroPoint=0.2470342\Thermal=0.2 667662\ETot=-653.4359239\HTot=-653.4347902\GTot=-653.5119635\Dipole=0. 5306787,-0.135572,-0.2943878\DipoleDeriv=0.0690489,-0.049046,0.0293046 ,-0.0360884,-0.0011363,0.0346114,-0.002912,-0.0086568,-0.2167936,0.746 3525,0.2304701,0.1670784,0.1410162,1.1154481,0.1490658,0.1446585,0.107 172,0.8603131,-0.7769384,-0.1836435,-0.2359596,-0.1245999,-0.7692699,- 0.2520846,-0.2691777,-0.2652425,-0.7222469,0.2813645,0.0284916,-0.0137 055,0.1957461,0.4687438,0.2279357,0.1414806,0.224784,0.5470042,0.42868 38,0.3950174,0.118837,0.1528069,0.5361876,0.0893688,0.0200795,0.147484 3,0.3549129,-0.6316891,-0.1617876,-0.0934356,-0.098488,-1.1365552,-0.2 589246,-0.1391218,-0.2879438,-0.5432145,-0.0306978,-0.1104369,0.014926 7,-0.0589593,-0.1069202,0.0467705,0.0536949,0.1343916,-0.0665505,0.038 7532,0.0479825,0.0473274,-0.0021085,-0.0327937,-0.0688012,0.0371534,-0 .1223785,-0.0573137,-0.1127964,-0.0831686,-0.0499717,-0.0731058,0.0203 294,-0.0185656,0.0135967,-0.011147,0.0462199,0.0290327,-0.001943,0.063 7555,-0.0111807,-0.0287347,0.0713077,-0.0196613,0.0131674,-0.1735993,0 .0488311,-0.1336114,0.0171093,-0.0681769,0.0000691,-0.0079268,0.081604 9,0.1523187,-0.0537022,-0.0365454,-0.2152005,0.1351529,-0.0651152,-0.1 255798,0.0696282,0.1254773,0.1544146,0.0085713,0.5726751,-0.105774,-0. 5065268,0.0765542,2.0664897,0.0953488,-0.4987029,0.4014939,0.9889489,- 0.5403032,0.1087247,0.3387866,-0.0613018,-0.8352881,0.042617,0.3326964 ,-0.2258779,-0.8329546,-0.3561556,-0.0285931,0.1556185,-0.0328822,-2.0 243839,-0.1343378,0.158445,-0.1016412,-0.5084076,0.3206685,0.1840063,- 0.0146208,0.066921,0.985419,-0.0391297,-0.0289738,-0.2467655,0.3218606 ,0.0934311,0.0158454,0.0151762,0.0166589,-0.047488,-0.0400759,0.016878 8,-0.036893,0.0754069,0.0528515,-0.0563691,0.0424138,-0.0409604,-0.105 4354,0.0490254,0.0437296,0.0759201,0.0179701,0.0335732,0.0202009,-0.07 2188,0.0224947,0.0529812,0.0178079,-0.0569454,-0.0496127,-0.1011851,-0 .1236387,0.0472993,0.0221284,-0.0131731,0.0538558,-0.0137342,0.0011967 ,-0.0402351,0.0557472,0.0199574,-0.0294166,-0.0694178,-0.01882,-0.0482 922,-0.042399,-0.0380963,0.0593869,-0.0898786,-0.1091456,-0.0379251,0. 0224557,0.0480464,-0.0507421,-0.0084962,0.000924,0.0497529,0.0439374,0 .0718911,0.0239668,-0.0389625,-0.0102209,0.0067794,-0.0177078,-0.00803 43,-0.0444446,-0.0719324,-0.0272474,0.061138,-0.0118945,0.0080535,0.03 60868,0.0248026,-0.0209269,0.0112818,0.0602864,0.0610527,0.0202378,-0. 0201268,0.0015544,0.0327348,-0.0075269,-0.0120522,-0.0435121,-0.083694 9,-0.0943269,0.0188197,-0.0455155,0.0058215,-0.0023586,-0.0040543,-0.0 57593,-0.0042288,0.0546958,0.03386,-0.0771309,0.0347432,-0.0764531,-0. 0825108,0.081899,0.0178508,0.0433107,0.0319446,0.0346988,0.088935,0.02 71145,0.0701302,-0.0555883,-0.0743383,-0.0074322,-0.0630067,0.0308468, -0.0972416,-0.0170891,-0.0796035,-0.0141696,0.0779523,-0.0120857,-0.02 98375,-0.0232929,0.0228077\Polar=103.9862188,8.5701445,148.748535,-1.6 964043,2.9058095,112.4559294\Quadrupole=-4.735919,8.1832242,-3.4473052 ,4.3733519,3.9392319,2.0890294\PG=C01 [X(C9H16O4)]\NImag=0\\0.58236132 ,0.00359662,0.58186063,0.00015130,0.00041529,0.46611734,-0.07170185,-0 .00337567,0.00350764,0.42330137,-0.00383610,-0.07821412,0.00804581,0.0 6605240,0.47549324,0.00876604,0.01667022,-0.18174798,0.00641589,0.0173 3603,0.52818795,-0.01703199,-0.00160035,-0.01445792,-0.13518932,0.0107 2793,-0.00688855,0.32151407,-0.00698563,0.00434824,-0.00177809,-0.0123 7038,-0.08038551,-0.01849914,-0.01823914,0.25394123,-0.04427779,-0.002 40378,-0.01764538,-0.02181021,-0.01415522,-0.08562598,0.05955643,0.144 55808,0.25293433,-0.00381903,0.00001873,0.00002927,-0.01663932,-0.0233 8232,-0.03050514,-0.08232699,0.01781187,0.00776430,0.61756657,0.004744 49,-0.00131174,0.00203861,-0.02849606,-0.00004218,-0.01118401,-0.01186 195,-0.12064680,-0.07089363,0.06615186,0.43249581,-0.00209346,-0.00035 804,-0.00008149,-0.03102870,-0.00376110,-0.02117456,-0.01146782,-0.060 98525,-0.12643903,0.00839616,-0.06392606,0.52998916,-0.00288097,0.0041 7838,0.00084445,0.02216198,-0.01444538,-0.00130119,-0.01473735,0.01627 496,0.00397774,-0.11072027,0.05714823,-0.01181787,0.43465975,-0.000489 24,0.00171033,0.00032470,-0.00912533,-0.04473076,-0.01872312,0.0076548 2,-0.04349950,-0.02021069,0.04016043,-0.12134736,0.03372209,-0.0299001 3,0.57202838,0.00136157,-0.00283898,-0.00010491,0.00018059,-0.02504689 ,-0.01435645,0.00349547,-0.03306239,-0.00534331,-0.02035168,0.04312422 ,-0.08832217,-0.09548885,0.02044296,0.57020549,0.00139000,0.00423986,0 .00606099,-0.10081945,0.00218010,-0.00469444,-0.04238086,0.02891118,-0 .00143540,-0.04930880,-0.00432151,-0.01412607,-0.14926557,-0.02781470, -0.02142594,0.33886611,0.01044217,-0.01404681,-0.01312031,0.02476557,- 0.12090662,-0.02374117,0.04277321,-0.01069648,0.00898815,-0.00022913,- 0.00224745,-0.00979464,-0.05766927,-0.10691370,-0.03473890,0.01919286, 0.33254692,0.01782698,-0.03885165,-0.01629431,0.01120723,-0.03103109,- 0.07744191,0.00670696,-0.00090347,0.00814735,-0.02852177,-0.01313262,- 0.01039051,-0.03942727,-0.02421080,-0.07196827,0.05089435,0.11538998,0 .15194396,0.00021448,-0.00048370,-0.00005040,-0.00390656,0.00257748,0. 00277785,0.00155843,-0.00137293,0.00086778,0.00781438,0.01494834,-0.01 995399,-0.07628257,-0.04501760,0.06484904,-0.01791097,-0.02695528,0.00 654166,0.09092179,-0.00004970,-0.00041457,0.00006723,-0.00306261,0.001 39997,0.00277310,0.00077319,0.00176414,-0.00077551,-0.00585693,-0.0115 3499,0.01791083,-0.04386138,-0.13858757,0.10263367,-0.01848322,-0.0169 6813,0.00324975,0.06134601,0.15448012,-0.00026178,0.00067428,-0.000142 71,-0.00129605,-0.00060302,0.00128975,0.00079479,0.00019813,0.00198554 ,0.00257019,0.00507359,-0.00966717,0.06390843,0.10519853,-0.18143789,- 0.00722573,-0.01189699,0.01579036,-0.06432410,-0.11389602,0.18762823,0 .00072882,-0.00102527,-0.00006240,-0.00597718,0.00019010,-0.00372717,- 0.00148381,0.00579547,0.00026526,-0.00326944,0.00666815,0.01878073,-0. 09262594,0.06178803,0.08609603,0.00723236,-0.02426014,-0.02312875,-0.0 0226214,0.00595899,0.00781974,0.09664812,0.00042346,-0.00119500,-0.000 34336,-0.00077424,-0.00010870,-0.00205709,0.00055669,-0.00347315,-0.00 124677,0.00576049,-0.00725630,-0.01436388,0.05315646,-0.11566953,-0.09 603447,0.00219623,-0.01598836,-0.01504066,-0.00715865,0.01166770,0.014 72109,-0.05433616,0.13231789,0.00042706,-0.00041691,-0.00012935,-0.003 02967,0.00296821,-0.00143082,-0.00131439,0.00349549,0.00202849,-0.0021 4450,0.00558342,0.00944821,0.08174340,-0.10004008,-0.20240934,-0.00223 510,-0.01412241,-0.00741858,0.01108683,-0.01079819,-0.01643784,-0.0846 9628,0.11439653,0.21555706,0.00009122,-0.00018535,-0.00003019,0.000076 78,0.00128398,0.00159227,0.00188011,-0.00122468,-0.00396287,-0.2869898 0,-0.08144425,0.00765748,-0.01383859,-0.00920894,0.00249653,-0.0024967 9,0.00073785,-0.00266104,0.00134729,0.00013377,-0.00038980,-0.00073193 ,0.00084038,-0.00037318,0.30618178,-0.00063375,0.00013665,-0.00003246, 0.00373109,-0.00613657,-0.00050844,-0.02639582,-0.01172871,-0.01144813 ,-0.07676715,-0.07584474,0.00739959,0.01816343,0.01277998,-0.00105851, 0.00600077,-0.00023314,0.00344971,-0.00088992,0.00103015,-0.00016094,0 .00018490,-0.00074210,-0.00047876,0.09086813,0.08272932,-0.00076345,-0 .00006844,-0.00004031,-0.00024964,-0.00385078,-0.00156856,-0.02777895, -0.01205137,-0.00631326,0.01748609,0.00827236,-0.04886097,-0.00700786, -0.00131970,0.00007055,-0.00130593,-0.00110866,-0.00019223,0.00000072, -0.00036638,0.00037990,-0.00035585,0.00040773,-0.00011925,-0.00521928, 0.00090608,0.05625988,-0.00006434,-0.00011681,-0.00004897,-0.00004770, 0.00060893,-0.00108845,0.00517698,0.00238072,-0.00347726,-0.07049752,- 0.02540984,0.04926313,0.00564533,0.01118706,-0.01978352,0.00123903,-0. 00015389,0.00147021,-0.00236302,0.00250129,-0.00184172,0.00120155,-0.0 0067529,0.00038694,-0.00530842,-0.01327905,0.02645484,0.06483607,-0.00 110468,-0.00008519,-0.00011688,0.00342473,0.00023224,-0.00156555,0.003 70127,0.00619441,-0.03218518,-0.02408134,-0.09175552,0.09452877,-0.006 92584,-0.01347226,0.02117681,-0.00025084,0.00255443,-0.00049228,0.0042 3456,-0.00203885,0.00143658,-0.00057768,0.00062087,-0.00045842,-0.0016 7350,-0.00242049,0.00924893,0.02357734,0.10045421,-0.00129191,-0.00014 297,-0.00024695,0.00558982,0.00015800,-0.00095269,0.00023110,-0.009540 41,-0.03070197,0.04664499,0.09363247,-0.23553607,0.00257108,0.00485861 ,-0.00527306,-0.00067384,0.00012271,0.00122599,-0.00100052,0.00033412, 0.00092974,-0.00050782,0.00017029,0.00093951,0.00099329,0.00220756,0.0 0091632,-0.05155907,-0.09167471,0.26869539,0.00413398,-0.00113802,0.00 303999,-0.09300719,-0.03589993,0.02085564,-0.03848216,-0.02705488,0.00 380576,-0.00257134,0.00084805,0.00384567,-0.00260789,0.00215802,-0.001 59667,0.00982768,0.01352826,0.00015932,0.00072932,0.00041641,0.0002448 1,0.00047935,0.00020018,0.00010427,-0.00023287,-0.00075644,-0.00104589 ,0.00044757,-0.00000455,-0.00043922,0.55632206,-0.00194985,0.00254378, 0.00502353,-0.03316632,-0.11852390,0.03056763,-0.00507106,0.00277920,0 .00033791,0.00072707,-0.00019024,-0.00107068,0.00283576,-0.00270452,0. 00353028,-0.01021721,-0.04739158,0.00201024,-0.00106499,-0.00083416,-0 .00052346,-0.00031247,-0.00016627,-0.00004443,-0.00008893,0.00042265,0 .00016903,-0.00028775,-0.00018102,0.00014501,-0.01567882,0.46180071,0. 01666117,0.02741829,-0.01568275,0.02569348,0.04187400,-0.10668213,-0.0 0968870,-0.01055216,0.00638963,-0.00100336,-0.00003834,0.00282631,0.00 088398,-0.00196297,0.00023320,-0.00499989,-0.01463792,0.00421546,-0.00 060194,-0.00044721,-0.00033929,-0.00020687,-0.00034511,-0.00005397,-0. 00006741,-0.00019314,-0.00076145,0.00015999,0.00028437,-0.00076112,0.0 3730551,0.01094246,0.57920968,-0.00078067,-0.00028510,0.00035275,0.009 10570,-0.00820974,-0.00744669,-0.00096694,-0.00064898,-0.00084071,0.00 002792,0.00021955,0.00062285,0.00125465,-0.00030000,0.00047783,-0.0012 7580,-0.00677225,0.00023968,-0.00028420,-0.00021331,-0.00004763,-0.000 17260,-0.00019009,-0.00010431,-0.00007412,-0.00009399,-0.00003504,0.00 007208,0.00002192,-0.00008826,-0.09499528,0.03313380,0.01319536,0.5219 2250,-0.00088760,0.00107682,0.00085935,0.00472836,-0.02624249,-0.00597 302,0.00203640,0.00009907,0.00015291,0.00064191,-0.00030486,0.00013479 ,0.00076595,-0.00036305,0.00082165,-0.00193517,-0.00344444,-0.00023003 ,-0.00026196,-0.00018251,-0.00012097,-0.00002710,-0.00011106,-0.000020 16,0.00001234,0.00015220,0.00007610,-0.00007143,0.00005266,-0.00009464 ,0.03531464,-0.15778423,-0.02600443,-0.00756159,0.47753807,0.00034941, 0.00052933,-0.00034856,-0.01016513,0.00732255,0.00486811,0.00043443,0. 00024818,0.00081911,-0.00023081,-0.00027619,-0.00100340,-0.00086638,0. 00066502,-0.00044067,0.00229187,0.00509168,0.00209577,0.00028592,0.000 17404,0.00005204,0.00013955,0.00022962,0.00008375,0.00006807,-0.000029 89,0.00015229,-0.00003159,-0.00003490,0.00028784,0.01400241,-0.0233975 4,-0.09433897,0.01842708,0.03029008,0.54826693,0.00034076,-0.00033972, 0.00001676,-0.00339996,0.00048924,0.00215130,0.00041554,0.00029569,0.0 0050629,0.00000269,-0.00034370,-0.00058972,-0.00052676,0.00001965,-0.0 0042894,0.00079290,0.00281507,0.00069487,0.00017201,0.00010320,0.00005 980,0.00005681,0.00013199,0.00007663,0.00004306,-0.00000351,0.00005529 ,0.00001549,-0.00000601,0.00013944,0.00662587,0.00419704,-0.01196672,- 0.09711139,-0.02646510,0.01163342,0.44765990,0.00076273,0.00098673,-0. 00063923,0.00069481,-0.00546045,-0.00075351,0.00163119,0.00283743,0.00 091944,-0.00032187,-0.00118852,-0.00130576,-0.00084586,-0.00089149,-0. 00021396,0.00048028,0.00188491,0.00030003,0.00022593,0.00021814,-0.000 11676,-0.00010160,0.00015543,0.00015196,0.00023310,0.00022014,0.000029 83,-0.00015493,-0.00003322,0.00008272,-0.00993034,-0.03072918,0.011375 31,-0.02854661,-0.13703717,0.04212498,0.01045704,0.55100600,0.00034281 ,0.00066498,-0.00021678,0.00205742,-0.00079637,-0.00294607,0.00013863, -0.00126631,-0.00086768,0.00019698,0.00042768,0.00144771,0.00056505,-0 .00012779,0.00027447,-0.00066265,-0.00320976,-0.00062886,-0.00017378,- 0.00007839,-0.00008425,-0.00001871,-0.00022204,-0.00006031,-0.00004368 ,0.00001220,-0.00011225,0.00000109,-0.00001391,-0.00036153,-0.00767701 ,0.00029863,0.00896984,0.01060058,0.03536208,-0.10530355,-0.32818756,0 .01226106,0.74326572,-0.00032999,0.00012260,0.00012841,0.00043352,0.00 033896,-0.00008582,0.00021604,-0.00036623,-0.00027796,0.00008802,0.000 23859,0.00031865,0.00012347,0.00002032,0.00009193,-0.00002522,-0.00090 374,-0.00033992,-0.00003008,-0.00002283,-0.00000371,-0.00000825,-0.000 07347,-0.00003722,-0.00001818,0.00000072,-0.00001049,-0.00001448,0.000 01624,-0.00006220,-0.00106523,0.00271306,0.00059378,0.00174090,-0.0013 5165,0.03350130,-0.26045959,0.01600181,0.28118398,0.25789595,-0.000530 84,-0.00080508,0.00028490,0.00103461,0.00266205,0.00085422,-0.00092086 ,-0.00092634,-0.00050613,0.00008144,0.00046459,0.00048319,0.00046804,0 .00039653,0.00016445,-0.00033247,-0.00100046,-0.00019531,-0.00012243,- 0.00011271,0.00004441,0.00002219,-0.00006739,-0.00006992,-0.00010745,- 0.00010515,-0.00001348,0.00008122,0.,-0.00002390,-0.00218150,-0.000185 03,0.00054550,-0.01168955,0.01134406,0.01904855,0.02461645,-0.11724611 ,-0.04186014,-0.04553779,0.12294578,0.00015423,-0.00036628,-0.00011688 ,-0.00025612,-0.00102173,0.00044995,0.00016300,0.00101951,0.00083879,- 0.00007809,-0.00032239,-0.00109746,-0.00031515,-0.00004355,-0.00012986 ,0.00019041,0.00131426,0.00061055,0.00008711,0.00001574,0.00004395,-0. 00001103,0.00014181,0.00003986,0.00003648,0.00000799,0.00008942,-0.000 00937,0.00002713,0.00027777,0.00041748,-0.00533489,-0.00164057,0.03113 720,0.00252632,-0.02242416,0.28227101,-0.02766230,-0.51950624,-0.35407 221,0.07895382,0.58606759,-0.00007546,0.00010315,0.00000463,0.00090776 ,0.00008779,-0.00053685,-0.00007014,-0.00017607,-0.00015584,0.00000338 ,0.00011810,0.00022876,0.00016299,0.00001839,0.00011765,-0.00019875,-0 .00078497,-0.00018889,-0.00005118,-0.00003333,-0.00001383,-0.00001094, -0.00004534,-0.00002323,-0.00001434,0.00000445,-0.00002291,-0.00000489 ,-0.00000148,-0.00005015,-0.00123860,-0.00089392,0.00270570,0.01076703 ,-0.01504902,-0.00096957,-0.08467274,0.00970747,0.02971969,0.00625675, 0.03512924,0.03951350,0.15217865,-0.00058133,-0.00060740,0.00024574,0. 00403513,0.00294445,-0.00204605,-0.00158661,-0.00170900,-0.00065153,0. 00025819,0.00091509,0.00092565,0.00114925,0.00061024,0.00049207,-0.001 29015,-0.00358552,-0.00041883,-0.00032199,-0.00029397,0.00006975,0.000 00360,-0.00016915,-0.00014886,-0.00021701,-0.00017427,-0.00003076,0.00 013259,0.00001745,-0.00005417,-0.00620726,-0.00272973,0.00631949,0.001 37738,-0.04707176,-0.00817893,0.01376904,-0.21973411,-0.03452517,0.037 98637,-0.01971708,-0.06419337,0.00880215,0.47952185,-0.00002272,-0.000 20074,0.00007046,-0.00081296,0.00023013,0.00063203,0.00003529,0.000186 50,0.00025970,-0.00001966,-0.00010577,-0.00032081,-0.00016803,0.000026 59,-0.00010707,0.00018773,0.00088453,0.00024495,0.00004606,0.00002051, 0.00002545,0.00001595,0.00005991,0.00002103,0.00001308,-0.00000436,0.0 0002691,-0.00000072,0.00000433,0.00008920,0.00267835,0.00169744,-0.001 72790,-0.00101113,0.01580729,0.01094807,0.03028658,-0.02650162,-0.1161 0187,0.03953538,-0.05899503,-0.03740169,-0.11871937,0.01821902,0.26553 505,0.00007742,0.00003864,-0.00002726,-0.00018036,-0.00032647,0.000153 69,0.00005815,0.00025347,0.00005273,-0.00003860,-0.00013103,-0.0001129 0,-0.00009379,-0.00007026,-0.00002978,0.00004802,0.00038623,0.00004337 ,0.00002419,0.00002874,-0.00001531,-0.00000205,0.00002511,0.00002020,0 .00002058,0.00001310,0.00000321,-0.00000724,-0.00000822,0.00000199,0.0 0075063,0.00032307,0.00005880,0.00402172,0.00188399,0.00210688,0.00777 679,-0.00481109,-0.01226065,-0.00769719,0.00384839,0.00226672,-0.08895 581,-0.02894156,0.03146569,0.58708562,0.00019215,0.00016777,-0.0001104 1,-0.00058767,-0.00128499,0.00009794,0.00046607,0.00071223,0.00025478, -0.00009169,-0.00036722,-0.00034362,-0.00032620,-0.00026425,-0.0001094 2,0.00025404,0.00091246,0.00016495,0.00008486,0.00008280,-0.00004005,- 0.00001699,0.00005335,0.00005403,0.00007412,0.00005684,0.00000724,-0.0 0004013,-0.00000851,0.00001966,-0.00021814,0.00007927,0.00007471,0.002 66086,0.00088164,-0.00324206,-0.00492868,-0.06449975,0.00269330,-0.008 17082,0.00684774,0.01387210,-0.01684610,-0.11057715,0.02349917,-0.0377 0078,0.43275502,-0.00010709,-0.00007085,0.00003033,0.00076841,0.000535 49,-0.00017558,-0.00031855,-0.00031574,-0.00021723,0.00003239,0.000178 93,0.00024642,0.00022801,0.00011345,0.00010132,-0.00023644,-0.00067101 ,-0.00016462,-0.00006154,-0.00004484,0.00000457,0.00000023,-0.00003867 ,-0.00003020,-0.00004078,-0.00003017,-0.00000986,0.00003005,-0.0000016 1,-0.00003856,-0.00060026,-0.00072043,0.00137024,0.00275365,-0.0040178 4,0.00009131,-0.01260885,0.00167985,0.01973294,0.00141989,-0.00525841, -0.00893662,0.03216072,0.04319104,-0.11556352,0.03841932,0.04651516,0. 55481385,-0.00001561,-0.00001277,-0.00000014,0.00016153,0.00006769,-0. 00005886,-0.00006585,-0.00003848,-0.00002800,0.00000901,0.00002323,0.0 0002533,0.00003921,0.00001159,0.00001724,-0.00005192,-0.00011638,-0.00 002344,-0.00001003,-0.00000800,0.00000067,-0.00000174,-0.00000533,-0.0 0000397,-0.00000696,-0.00000775,-0.00000134,0.00000446,-0.00000007,-0. 00000308,-0.00024721,-0.00012403,0.00023420,0.00038133,-0.00069839,-0. 00037051,-0.00254051,-0.00050006,0.00384316,0.00172557,0.00080803,-0.0 0098312,0.00471905,-0.01738038,-0.00656209,-0.09651738,0.03707825,0.01 954703,0.56547522,-0.00001908,-0.00000598,0.00000453,0.00017028,0.0000 8145,-0.00008212,-0.00004679,-0.00005612,-0.00003502,0.00000736,0.0000 3254,0.00004482,0.00004381,0.00001656,0.00002084,-0.00004671,-0.000153 07,-0.00002983,-0.00001259,-0.00000962,0.00000068,-0.00000105,-0.00000 836,-0.00000578,-0.00000714,-0.00000415,-0.00000275,0.00000437,-0.0000 0019,-0.00000670,-0.00030177,-0.00017461,0.00030780,0.00044062,-0.0011 9142,-0.00065175,-0.00338605,-0.00080580,0.00523208,0.00099751,0.00077 438,-0.00158905,0.00492229,-0.04550278,-0.01148093,0.02984530,-0.14664 187,-0.05234504,0.02033511,0.51013085,0.00002790,0.00001903,-0.0000124 8,-0.00019758,-0.00010023,0.00013010,0.00005487,0.00006739,0.00002369, -0.00001010,-0.00003447,-0.00004658,-0.00004768,-0.00001639,-0.0000208 1,0.00005592,0.00016798,0.00001637,0.00001447,0.00001202,-0.00000042,0 .00000098,0.00000814,0.00000535,0.00000784,0.00000592,0.00000247,-0.00 000467,-0.00000003,0.00000492,0.00032679,0.00015679,-0.00036447,-0.000 34107,0.00100263,0.00075219,0.00365793,0.00080428,-0.00579450,-0.00098 095,-0.00125803,0.00253416,-0.00487577,0.02412062,0.01106206,0.0189973 5,-0.06393815,-0.12138008,0.01037058,-0.03715437,0.55142505,0.00000004 ,0.00000395,0.00000021,-0.00002530,0.00000974,0.00001761,0.00000278,-0 .00000901,-0.00000575,0.00000134,0.00000534,0.00000670,0.00000083,0.00 000427,-0.00000056,0.00000455,0.00000449,-0.00000373,0.00000014,0.0000 0020,0.00000074,0.00000109,-0.00000046,-0.00000046,-0.00000067,0.00000 019,0.00000036,0.00000043,0.00000017,-0.00000134,0.00005202,0.00003581 ,-0.00005465,-0.00014912,0.00018410,0.00007049,0.00082586,0.00043724,- 0.00041225,-0.00016877,-0.00017048,0.00001863,0.00046240,0.00273728,0. 00111211,0.00165193,0.00661671,-0.00566730,-0.07589656,-0.07145566,0.0 4216487,0.07819626,-0.00002554,-0.00001755,0.00001062,0.00014563,0.000 14508,-0.00006206,-0.00006285,-0.00008622,-0.00003720,0.00001137,0.000 04658,0.00004973,0.00004942,0.00003056,0.00002242,-0.00004670,-0.00015 376,-0.00002884,-0.00001344,-0.00001215,0.00000331,0.00000089,-0.00000 874,-0.00000744,-0.00000970,-0.00000675,-0.00000177,0.00000532,0.00000 103,-0.00000474,-0.00018846,-0.00005122,0.00018708,0.00017735,-0.00039 450,-0.00029238,-0.00152157,0.00104210,0.00244799,0.00065472,-0.000082 93,-0.00103236,0.00223783,-0.00721779,-0.00420789,-0.01056010,-0.01848 411,0.01566056,-0.07004606,-0.22036556,0.09869698,0.07779061,0.2412989 2,-0.00000026,-0.00000698,0.00000103,0.00004253,-0.00000396,-0.0000381 7,-0.00000832,0.00000230,0.00000319,0.00000054,-0.00000228,0.00000107, 0.00000396,-0.00000399,0.00000237,-0.00001185,-0.00001863,0.00000400,- 0.00000146,-0.00000114,-0.00000122,-0.00000085,-0.00000045,0.00000051, -0.00000021,-0.00000094,-0.00000032,0.00000065,0.00000023,0.00000002,- 0.00008954,-0.00005998,0.00009672,0.00008760,-0.00030485,-0.00024424,- 0.00057607,-0.00065208,0.00138242,0.00008600,0.00027155,-0.00026483,0. 00107340,-0.00502645,-0.00106529,-0.00697355,-0.01182880,0.00805842,0. 04226931,0.10095047,-0.10598564,-0.04668555,-0.10941583,0.11158021,0.0 0000881,-0.00000589,0.00000192,-0.00001286,-0.00002445,-0.00002224,0.0 0001049,0.00001547,0.00001920,-0.00000156,-0.00000988,-0.00001538,-0.0 0000962,-0.00000586,-0.00000394,0.00000434,0.00002402,0.00001476,0.000 00208,0.00000065,-0.00000019,-0.00000021,0.00000211,0.00000190,0.00000 194,0.00000169,-0.00000019,-0.00000186,0.00000027,0.00000381,0.0000147 0,-0.00001162,0.00001865,0.00000659,0.00000136,-0.00003103,-0.00000759 ,-0.00024150,0.00005802,-0.00018297,0.00021718,0.00006407,-0.00007816, -0.00059984,-0.00049746,0.00415914,-0.00095802,0.01086394,-0.08813210, 0.00231101,-0.09395723,0.00392306,0.00091749,0.01098479,0.09030170,0.0 0000438,-0.00000388,-0.00000027,-0.00002559,-0.00003304,-0.00001054,0. 00001657,0.00002260,0.00002078,-0.00000173,-0.00001254,-0.00001940,-0. 00001396,-0.00000936,-0.00000597,0.00000966,0.00003521,0.00001704,0.00 000315,0.00000195,-0.00000060,-0.00000026,0.00000290,0.00000222,0.0000 0246,0.00000143,0.00000098,-0.00000173,0.00000030,0.00000415,0.0000162 5,-0.00000155,-0.00000669,-0.00003701,0.00006352,-0.00000841,0.0007006 1,-0.00060024,-0.00094545,-0.00029676,-0.00031389,0.00073964,-0.000019 24,0.00342261,0.00067502,-0.01220841,-0.00095244,-0.02887427,0.0025399 6,-0.04710571,0.00577316,0.01149076,0.00048182,0.02425043,-0.00388082, 0.04931183,-0.00001063,-0.00001075,0.00000795,0.00002523,0.00004649,-0 .00003814,-0.00000627,-0.00002562,0.00000925,0.00000475,0.00001286,0.0 0000006,0.00000791,0.00000843,0.00000177,-0.00000573,-0.00003897,0.000 00611,-0.00000309,-0.00000472,0.00000277,0.00000045,-0.00000093,-0.000 00190,-0.00000206,-0.00000134,0.00000004,-0.00000047,0.00000088,0.0000 0418,-0.00004541,-0.00000737,0.00003778,-0.00007307,-0.00004308,-0.000 06636,0.00020460,0.00002565,-0.00012570,-0.00007553,-0.00020453,0.0003 2768,0.00017367,0.00050663,0.00181146,-0.00648565,0.00067985,-0.018028 66,-0.09278828,0.00300686,-0.26968313,-0.00526433,0.00005692,-0.012856 97,0.10154648,-0.00154121,0.29460578,0.00000192,0.00001427,-0.00000403 ,-0.00005554,-0.00004272,0.00001630,0.00003735,0.00001695,0.00000841,- 0.00000414,-0.00000863,-0.00000688,-0.00001743,-0.00000904,-0.00000547 ,0.00002460,0.00003165,0.00000274,0.00000413,0.00000382,-0.00000121,-0 .00000013,0.00000088,0.00000109,0.00000363,0.00000401,0.00000026,-0.00 000261,0.00000014,-0.00000013,0.00003991,0.00001990,-0.00004311,-0.000 04817,0.00004293,-0.00000953,0.00000228,0.00004226,0.00012522,0.000208 44,0.00006567,-0.00023125,0.00127723,-0.00004073,-0.00049155,-0.009875 20,0.00037868,0.00129512,-0.30794229,0.01362076,0.01479240,-0.00922733 ,0.00020684,0.00026405,-0.01120647,0.00013345,0.00071357,0.33454176,0. 00000583,-0.00000744,-0.00000203,-0.00000026,-0.00002603,0.00000638,-0 .00000477,0.00002559,0.00000888,-0.00000332,-0.00001481,-0.00001579,-0 .00000669,-0.00000729,-0.00000333,-0.00000140,0.00003376,0.00001076,0. 00000193,0.00000210,-0.00000128,-0.00000093,0.00000270,0.00000206,0.00 000153,-0.00000048,0.00000046,0.00000033,-0.00000050,0.00000202,0.0000 0407,-0.00000722,-0.00001851,0.00000291,0.00006847,0.00005106,0.000526 95,-0.00060672,-0.00107143,-0.00057309,-0.00030575,0.00059626,-0.00038 490,0.00342086,0.00046321,0.03108031,-0.00306529,-0.00177412,0.0110711 8,-0.04755940,-0.00065445,-0.02684498,0.00238210,0.00040932,0.00089852 ,-0.00103815,0.00016329,-0.01579983,0.04990806,-0.00001108,-0.00000007 ,0.00000214,0.00003509,0.00004570,0.00000691,-0.00002373,-0.00002528,- 0.00002234,0.00000291,0.00001444,0.00002210,0.00001712,0.00001000,0.00 000606,-0.00001413,-0.00003958,-0.00001439,-0.00000420,-0.00000241,0.0 0000056,0.00000060,-0.00000277,-0.00000235,-0.00000346,-0.00000282,0.0 0000014,0.00000361,-0.00000037,-0.00000433,-0.00002206,0.00000453,0.00 001464,0.00003603,-0.00002508,0.00003501,0.00011199,0.00019559,-0.0001 6872,-0.00017727,-0.00029412,-0.00006459,-0.00114156,0.00097874,0.0004 6620,0.02013737,-0.00018892,-0.00187064,0.01345013,-0.00157415,-0.0495 0946,0.01525141,-0.00176438,-0.00159192,-0.03027184,0.00116865,0.00321 640,-0.01796857,0.00403013,0.04985081,-0.00001550,-0.00001526,0.000006 98,0.00004086,0.00006210,-0.00001312,-0.00002752,-0.00002411,-0.000006 49,0.00000650,0.00001113,0.00000628,0.00001613,0.00000818,0.00000162,- 0.00001780,-0.00003837,0.00000271,-0.00000421,-0.00000404,0.00000226,0 .00000007,-0.00000081,-0.00000179,-0.00000371,-0.00000478,0.00000094,0 .00000382,-0.00000092,0.00000113,-0.00008516,0.00002485,-0.00005836,-0 .00044765,0.00000292,-0.00003566,0.00142184,0.00047658,-0.00071507,-0. 00016668,-0.00114295,0.00070409,0.00638360,-0.00370944,0.01698213,-0.0 9564023,-0.00127564,-0.09802231,0.00448663,0.00061806,0.01009898,0.000 27883,-0.00049453,-0.00049286,0.00055766,0.00174296,0.00165117,0.00083 228,-0.00085403,0.00018601,0.09467530,-0.00001794,-0.00000463,0.000008 92,0.00008410,0.00011568,-0.00004699,-0.00004464,-0.00007981,-0.000040 26,0.00000967,0.00003373,0.00005624,0.00003794,0.00002082,0.00001211,- 0.00003227,-0.00011595,-0.00002198,-0.00001023,-0.00000784,0.00000122, 0.00000073,-0.00000808,-0.00000501,-0.00000697,-0.00000540,-0.00000271 ,0.00000484,-0.00000109,-0.00000922,-0.00015498,0.00000465,-0.00000808 ,-0.00093042,-0.00031684,-0.00040878,-0.00217962,0.00481787,0.00666332 ,0.00173935,-0.00024188,-0.00274297,0.00762960,-0.01555260,0.03249999, -0.00482528,-0.04731649,-0.01250924,-0.01132787,0.00020289,-0.02637208 ,-0.00032261,0.00076282,0.00080317,0.00222598,-0.00438988,-0.00280879, 0.00019162,0.00112079,0.00089497,0.00537640,0.05933939,0.00002104,0.00 000972,-0.00000602,-0.00011894,-0.00011162,0.00001057,0.00006740,0.000 05674,0.00004946,-0.00000700,-0.00003258,-0.00004896,-0.00004522,-0.00 002389,-0.00001789,0.00004592,0.00011245,0.00003133,0.00001099,0.00000 730,-0.00000093,-0.00000018,0.00000716,0.00000548,0.00000842,0.0000071 8,0.00000133,-0.00000736,0.00000124,0.00000935,0.00012310,0.00003567,- 0.00002448,-0.00016220,0.00038451,-0.00015930,0.00211248,-0.00458900,- 0.00284868,-0.00115431,-0.00009398,0.00231604,0.00001270,0.01437498,-0 .01723930,-0.09474784,-0.00690625,-0.26551301,-0.00600978,-0.00196256, -0.01263675,-0.00016528,-0.00050586,0.00033580,0.00093207,-0.00232899, 0.00014635,0.00034703,0.00059865,0.00041619,0.09931316,0.00221216,0.29 259859,-0.00001351,0.00000270,0.00000383,0.00004786,0.00006716,-0.0000 4539,-0.00000620,-0.00005235,-0.00001260,0.00000635,0.00002764,0.00002 678,0.00001721,0.00001342,0.00000969,-0.00000868,-0.00008709,-0.000013 39,-0.00000584,-0.00000611,0.00000190,0.00000077,-0.00000544,-0.000004 23,-0.00000350,-0.00000114,-0.00000109,-0.00000010,0.00000174,-0.00000 160,-0.00005148,-0.00001712,0.00009500,-0.00016113,-0.00036749,-0.0003 4047,-0.00163130,0.00413722,0.00398938,0.00183104,0.00062092,-0.002159 92,-0.00916267,-0.01205045,0.00608867,-0.30658165,0.02434621,0.0096204 2,-0.00561563,0.00190725,-0.00007233,0.00007382,0.00071780,0.00001347, 0.00063406,-0.00015208,0.00041512,0.00141259,0.00090613,0.00040898,-0. 01223318,0.00247422,-0.00048424,0.33131762,-0.00002486,-0.00000640,0.0 0000865,0.00012242,0.00011498,-0.00005946,-0.00004592,-0.00006776,-0.0 0002934,0.00000960,0.00003620,0.00004333,0.00003794,0.00001866,0.00001 778,-0.00003903,-0.00012983,-0.00002618,-0.00001091,-0.00000936,0.0000 0126,0.00000037,-0.00000699,-0.00000536,-0.00000712,-0.00000547,-0.000 00212,0.00000346,0.00000076,-0.00000498,-0.00005811,-0.00002208,0.0002 2368,0.00075565,-0.00049078,0.00035572,-0.00443377,0.00464535,0.004891 46,0.00156726,-0.00042135,-0.00271008,-0.03406444,-0.01304346,0.006664 08,0.03111770,-0.04970895,-0.00157558,0.02835530,-0.00174616,-0.001368 79,-0.00051849,0.00071376,0.00065161,-0.00086825,0.00113858,0.00021677 ,0.00109717,-0.00429334,-0.00341865,-0.00067404,0.00191289,-0.00131563 ,-0.02253198,0.06139943,0.00002463,0.00001610,-0.00001073,-0.00009144, -0.00010455,0.00003833,0.00004242,0.00004817,0.00001874,-0.00000782,-0 .00002472,-0.00002659,-0.00003077,-0.00001675,-0.00001021,0.00003175,0 .00008732,0.00000830,0.00000908,0.00000751,-0.00000211,-0.00000080,0.0 0000365,0.00000384,0.00000617,0.00000520,0.00000002,-0.00000515,0.0000 0030,0.00000159,0.00004092,0.00000213,-0.00010223,-0.00018214,0.000244 89,-0.00014550,0.00034274,-0.00219620,0.00017060,-0.00010974,0.0009196 4,0.00037735,0.02221198,0.00762645,-0.00421787,0.00660806,-0.00209206, -0.05247989,0.01716101,-0.00257819,-0.00054872,-0.00039719,0.00025687, 0.00058511,0.00028198,0.00103297,0.00059814,0.00118779,-0.00283437,-0. 00079773,-0.02961351,0.00204976,0.00234963,-0.01741644,-0.00242119,0.0 5423753,0.00050348,-0.00028651,-0.00007989,0.00013641,-0.00017417,-0.0 0078753,-0.00004164,-0.00049913,0.00024527,-0.00000953,0.00004443,0.00 006881,-0.00009171,-0.00005947,-0.00000136,0.00000350,0.00007122,0.000 01787,0.00000973,-0.00000165,-0.00000047,0.00001094,0.00000271,0.00001 519,0.00001004,0.00000022,-0.00002382,-0.00002250,0.00003892,-0.000003 38,0.00142872,0.00144454,0.01235658,-0.05014985,-0.00715105,-0.0431732 0,0.00158013,0.00194973,0.01685293,-0.00252508,-0.00256400,0.00139678, -0.00006348,0.00129277,-0.00042689,-0.00038257,-0.00002888,-0.00011544 ,0.00004509,0.00003350,-0.00003633,-0.00001355,0.00001929,0.00002334,0 .00001995,-0.00000921,0.00000343,-0.00001963,0.00001136,-0.00002139,-0 .00000123,0.00011328,-0.00000666,0.00001958,-0.00004855,0.00005151,0.0 5469389,0.00002614,-0.00065806,0.00008554,0.00013708,0.00107697,-0.001 80132,-0.00013764,-0.00015032,0.00033375,0.00000715,0.00003314,-0.0001 4067,0.00002673,0.00013725,0.00002790,0.00004166,-0.00027435,0.0008584 2,-0.00003472,-0.00005757,-0.00000640,0.00001844,0.00002281,0.00000623 ,-0.00001633,-0.00003201,0.00004595,0.00002088,0.00001462,0.00012475,- 0.00533822,-0.00502940,-0.02973013,-0.00752247,-0.05902710,-0.04862992 ,0.00854179,0.00728668,0.02422060,-0.00491560,-0.00284084,0.00168087,- 0.00130023,-0.00177052,-0.00103543,-0.00001548,0.00037491,-0.00005018, 0.00001900,0.00008065,-0.00001660,0.00000570,0.00001234,-0.00000063,-0 .00002319,-0.00004098,-0.00002427,0.00001969,-0.00002374,0.00000385,-0 .00000220,0.00003743,0.00000761,0.00008826,-0.00001038,-0.00001343,0.0 0906198,0.06535023,0.00056801,0.00030161,-0.00040590,0.00054868,0.0002 8821,-0.00065181,-0.00006826,-0.00017011,0.00012583,0.00003161,0.00004 766,-0.00001605,0.00006877,0.00004654,0.00001486,-0.00014881,-0.000334 50,0.00020866,-0.00003174,-0.00004144,0.00001285,-0.00000102,-0.000006 17,-0.00000471,-0.00001080,-0.00001139,0.00000849,0.00000667,0.0000107 6,0.00004164,-0.00069050,-0.00204313,-0.00566773,-0.04318607,-0.047411 80,-0.28902846,-0.00329693,-0.00583015,-0.02148931,0.00213974,0.003430 88,-0.00013972,0.00001740,-0.00091782,0.00239611,0.00070442,0.00057315 ,0.00038998,-0.00003617,-0.00003293,0.00000113,-0.00000507,-0.00001070 ,0.00000041,0.00001811,0.00003902,0.00001600,-0.00000891,0.00002603,-0 .00000011,-0.00006323,-0.00028820,0.00016173,-0.00011328,0.00002799,-0 .00004965,0.04427960,0.05246555,0.31677333,0.00006269,0.00022076,-0.00 003015,-0.00114533,-0.00095322,0.00042398,0.00062743,-0.00098948,0.000 11151,0.00018179,-0.00011565,-0.00004508,-0.00017558,-0.00011561,-0.00 017262,0.00019780,0.00034708,0.00000966,0.00003912,0.00002466,0.000013 04,0.00002077,-0.00000292,0.00001825,0.00001014,0.00000040,0.00003277, -0.00003009,0.00002479,0.00002222,-0.01052619,0.00351302,-0.00183499,- 0.29465231,0.01102198,-0.03764770,-0.01741281,-0.00031566,-0.00000660, 0.00155298,-0.00179813,0.00052188,0.00149416,0.00069942,0.00030321,0.0 0040036,-0.00072187,0.00056097,-0.00001952,-0.00000273,-0.00001340,0.0 0000469,0.00000677,-0.00000972,0.00000098,-0.00001010,0.00000008,0.000 01173,-0.00002654,0.00000593,-0.00009554,-0.00007991,-0.00006323,0.000 08385,0.00021484,-0.00010102,-0.00504811,-0.00004633,-0.00148256,0.323 31830,-0.00008417,-0.00020201,-0.00003589,0.00242525,0.00073913,0.0010 0419,-0.00084580,0.00073438,0.00010748,-0.00026597,-0.00048562,-0.0008 3576,0.00003252,0.00015636,0.00019523,-0.00049209,0.00040313,-0.000145 79,-0.00003609,-0.00001825,-0.00002322,-0.00006564,0.00005646,-0.00001 500,0.00000632,0.00005021,0.00003383,-0.00000701,-0.00002858,0.0001230 7,0.03144444,-0.00288192,0.00528877,0.00692143,-0.04570720,0.00182730, -0.02644552,0.00222432,-0.00646609,0.00155771,-0.00147768,0.00312585,0 .00173340,-0.00176582,0.00079110,0.00074994,0.00012383,0.00042870,-0.0 0003597,0.00004006,0.00004849,0.00000032,-0.00001985,-0.00001768,-0.00 000065,-0.00000170,-0.00001776,0.00002973,-0.00004110,-0.00000076,-0.0 0008926,-0.00024588,0.00000916,0.00002347,0.00008657,-0.00005035,-0.00 504335,-0.00009777,-0.00055159,-0.01231972,0.05273992,-0.00024939,0.00 021738,0.00007319,-0.00063128,0.00027096,0.00102342,-0.00003214,0.0002 9170,-0.00056016,-0.00000176,-0.00019565,0.00011817,0.00004958,-0.0000 0719,-0.00004446,0.00000731,0.00015638,-0.00022527,-0.00001325,0.00002 549,-0.00000721,0.00000355,-0.00000711,-0.00000035,-0.00000610,0.00000 055,-0.00000766,0.00001603,-0.00007618,-0.00008346,0.00874177,0.000128 24,0.00115982,-0.03430912,0.00223336,-0.04866711,0.02220376,-0.0013061 5,0.00273145,-0.00145388,0.00226731,-0.00394823,-0.00092526,-0.0005440 6,0.00006358,-0.00038509,0.00008205,-0.00032673,-0.00004006,-0.0000175 5,-0.00000530,0.00002339,0.00000180,-0.00000352,-0.00001371,0.00000578 ,0.00001055,0.00001185,-0.00000400,0.00001989,0.00006516,0.00008740,0. 00002817,0.00000010,-0.00012030,-0.00001866,-0.03243406,0.00050195,-0. 00449925,0.03817456,-0.00276178,0.05272993,-0.00135237,-0.00267588,0.0 0028026,-0.00082225,-0.00028175,0.02030498,0.00174871,0.00169224,-0.00 094755,-0.00019635,-0.00069589,0.00030126,0.00020476,-0.00011310,0.000 01226,-0.00021748,0.00194716,-0.00090930,-0.00002492,0.00007108,-0.000 01659,-0.00002508,0.00001994,-0.00000803,0.00001991,0.00006868,-0.0001 0011,-0.00028371,-0.00032835,-0.00020695,-0.04934876,-0.00113999,-0.01 797248,0.00033795,0.00199146,0.01223599,0.00099312,-0.00052183,-0.0008 7894,-0.00052807,0.00008401,0.00018911,-0.00019665,0.00028662,0.000335 35,-0.00002041,-0.00011693,0.00001418,0.00000103,-0.00000510,-0.000000 30,0.00000106,0.00000568,-0.00000202,-0.00000466,0.00000057,0.00000308 ,-0.00000426,0.00000320,0.00000684,0.00002212,0.00000752,-0.00001830,- 0.00000511,0.00000554,-0.00001925,-0.00006120,0.00181231,0.00075493,0. 00034901,-0.00057186,0.00035015,0.05054771,-0.00249905,-0.00396539,0.0 0094315,0.00197794,-0.00031102,0.02736815,0.00173988,0.00125448,-0.001 62591,-0.00027304,-0.00020595,0.00018712,-0.00027459,-0.00029824,0.000 04322,0.00007455,0.00242365,-0.00014257,0.00011583,0.00011189,-0.00000 698,-0.00002722,-0.00005335,0.00000388,0.00003558,0.00003003,-0.000133 27,-0.00041656,-0.00016141,-0.00017035,-0.00151223,-0.04868032,-0.0273 4526,-0.00248516,-0.00569826,-0.03135462,0.00102859,-0.00012156,-0.003 43678,-0.00051315,0.00038588,0.00192930,-0.00040821,0.00085505,0.00076 750,-0.00001955,-0.00007689,0.00013187,-0.00000375,-0.00000349,-0.0000 0607,-0.00000229,0.00000550,0.00000667,0.00000785,0.00001837,0.0000148 6,-0.00000840,0.00001152,-0.00000109,0.00000495,-0.00006301,0.00003201 ,-0.00001443,-0.00002721,-0.00001567,0.00237594,-0.00556981,-0.0007392 7,0.00006941,0.00111438,0.00035980,0.00154439,0.05893052,0.00159308,0. 00235570,0.00051603,-0.00120295,-0.00103188,-0.01804782,-0.00055042,-0 .00067611,0.00191217,0.00027729,0.00037681,-0.00028599,0.00009274,0.00 048757,0.00012116,-0.00032104,-0.00126748,0.00283712,-0.00004941,-0.00 017903,0.00000391,0.00006409,0.00006784,0.00000192,-0.00004319,0.00000 904,0.00018944,-0.00005410,-0.00004525,0.00046231,-0.01716570,-0.02701 268,-0.30636878,-0.00045432,-0.00341428,-0.00742513,0.00163088,0.00065 307,-0.00183667,-0.00056991,0.00182843,0.00115153,-0.00027880,-0.00020 401,0.00039356,0.00001461,0.00004506,-0.00006054,-0.00002123,-0.000024 68,0.00002111,0.00000191,-0.00001260,-0.00000228,0.00000343,0.00001034 ,0.00000457,-0.00000015,0.00000751,-0.00000226,0.00000641,-0.00001300, 0.00002661,-0.00001018,-0.00002767,0.00000040,0.00104128,-0.00059737,0 .00092232,0.00022856,-0.00022971,0.00027870,0.01653731,0.02962600,0.33 343158,0.00023378,0.00020375,-0.00062933,-0.01745181,0.00336522,-0.006 55313,-0.00252959,-0.00371111,0.00098605,-0.00016421,0.00086788,0.0014 1813,-0.00024118,-0.00022235,-0.00062501,0.00192631,0.00072252,0.00080 268,0.00012555,0.00007059,0.00004040,0.00006570,-0.00003434,0.00002640 ,0.00001350,-0.00024628,-0.00018712,0.00012151,0.00004712,-0.00017640, -0.28646920,0.02103826,-0.06254895,-0.00900277,0.00212878,-0.00203337, -0.00058704,-0.00040824,0.00134131,0.00077867,-0.00012218,-0.00062387, 0.00012775,0.00026701,-0.00031325,-0.00004408,-0.00004612,0.00003229,0 .00000814,0.00001918,-0.00002596,-0.00000038,0.00001297,0.00000455,-0. 00000175,0.00000002,0.00000783,0.00000431,-0.00000903,0.00000128,0.000 00676,0.00002607,0.00000579,0.00002801,0.00002489,-0.00001561,0.000471 19,0.00004604,0.00035941,0.00061254,0.00151546,0.00063379,-0.00173991, -0.00011844,-0.00092473,0.31256742,0.00063565,0.00043615,-0.00036241,- 0.02159298,0.00326938,-0.00829073,-0.00573870,-0.00469589,0.00108374,- 0.00049763,0.00081151,0.00125892,-0.00017017,0.00024704,-0.00040906,0. 00082161,0.00084991,0.00046192,0.00015207,0.00010116,0.00005597,0.0000 5932,-0.00003863,0.00001982,-0.00004896,-0.00023520,-0.00034139,0.0001 6639,0.00001617,-0.00019462,0.02227937,-0.05004055,0.00732395,0.030516 32,-0.00473536,0.00776825,0.00216323,0.00118864,-0.00122961,-0.0009820 2,0.00022903,0.00074711,-0.00042813,-0.00024911,0.00003868,-0.00000733 ,0.00012707,-0.00009112,-0.00000039,-0.00001636,0.00002250,-0.00000220 ,-0.00001094,0.00000024,0.00000406,0.00000252,-0.00000548,-0.00001068, 0.00001775,-0.00000186,0.00000820,-0.00001266,0.00000675,-0.00004209,- 0.00006575,0.00003515,-0.00058176,0.00152791,-0.00010823,0.00144973,-0 .00564462,-0.00134345,-0.00302384,-0.00004902,-0.00056047,-0.02526824, 0.05700552,-0.00020253,-0.00047176,0.00008683,0.01307128,-0.00179481,0 .00266995,0.00230086,0.00179584,0.00123750,0.00060305,0.00029579,-0.00 059391,-0.00004938,-0.00007386,0.00008145,-0.00009800,-0.00090267,-0.0 0023383,0.00002327,-0.00000780,0.00001313,-0.00003241,0.00000379,-0.00 001587,0.00003431,0.00015906,0.00023572,0.00009870,0.00012899,0.000196 31,-0.06439597,0.00694112,-0.06548771,0.01004677,-0.00149503,0.0016368 1,-0.00087650,0.00036866,0.00080349,0.00078057,-0.00029240,0.00000182, 0.00002380,-0.00002551,-0.00036601,-0.00004476,0.00004097,-0.00000687, 0.00001082,0.00001135,0.00000092,-0.00000204,0.00000100,0.00000036,-0. 00000184,-0.00000508,-0.00000361,0.00000327,-0.00000286,-0.00000374,-0 .00000400,0.00000770,-0.00000480,0.00000884,-0.00000228,0.00001432,0.0 0041114,0.00071138,0.00057657,0.00112725,-0.00187682,0.00047463,-0.031 34004,0.00227499,-0.00781896,0.06837306,-0.00617692,0.06685665,-0.0981 7836,-0.09917750,0.03803379,-0.00226371,-0.00022055,-0.00008334,0.0007 7470,0.00098478,-0.00014961,0.00018527,-0.00019518,-0.00011514,0.00017 014,0.00003575,0.00040972,-0.00013872,0.00044282,-0.00057262,0.0001403 5,0.00000974,-0.00003337,0.00001156,0.00000572,0.00002009,-0.00001695, 0.00003481,0.00001150,-0.00005995,0.00005559,0.00002241,0.00050608,0.0 0032965,0.00061329,0.00012329,0.00030862,-0.00001125,-0.00006525,-0.00 001139,-0.00002175,0.00006971,-0.00001423,-0.00007785,0.00000519,-0.00 007617,0.00000590,0.00000497,0.00002786,-0.00001473,-0.00000120,-0.000 00173,0.00000133,-0.00000009,-0.00000375,0.00000041,-0.00000019,0.0000 0164,-0.00000059,0.00000186,0.00000012,-0.00000062,0.00000012,-0.00000 194,0.00000247,-0.00000083,0.00000003,-0.00000019,-0.00015981,-0.00001 064,-0.00014182,0.00003591,-0.00007310,0.00011608,0.00029192,-0.000288 20,0.00015437,0.00037607,0.00012856,-0.00023336,0.10226758,-0.09899450 ,-0.23344450,0.07330997,-0.00067186,-0.00212945,-0.00113529,0.00100933 ,0.00088386,-0.00046879,0.00009579,0.00016034,0.00019816,-0.00018892,0 .00016798,0.00013209,0.00060347,0.00147963,-0.00016052,0.00004176,0.00 005550,-0.00018602,0.00007681,0.00003745,0.00004060,0.00002366,0.00001 606,0.00006427,-0.00001624,-0.00003083,-0.00009383,0.00052393,0.000797 81,-0.00029939,-0.00029663,-0.00014184,-0.00008997,0.00024628,0.000608 48,-0.00009086,-0.00019900,-0.00023470,0.00023785,-0.00004301,-0.00034 446,0.00003175,0.00004377,0.00014408,-0.00006719,-0.00001163,-0.000012 68,0.00001281,-0.00000071,-0.00001690,0.00000091,0.00000354,0.00000575 ,-0.00000455,0.00000518,0.00000362,-0.00000515,-0.00000741,-0.00001500 ,0.00001593,-0.00000695,-0.00001533,0.00001071,0.00015595,0.00027710,0 .00025889,-0.00000240,-0.00000612,-0.00006408,-0.00011799,0.00007109,- 0.00001834,-0.00006422,-0.00000958,-0.00006292,0.10882883,0.25121052,0 .03641182,0.06987710,-0.07363860,0.01677621,0.03186079,-0.01430764,0.0 0101959,-0.00142671,0.00311286,-0.00018179,-0.00000867,-0.00020745,-0. 00002907,0.00007583,-0.00073686,-0.00121749,-0.00009178,0.00405282,-0. 00013806,-0.00044196,-0.00022301,-0.00007183,-0.00011321,0.00013528,0. 00000399,-0.00005830,-0.00006424,0.00005835,0.00005193,0.00020948,-0.0 0148122,-0.00186656,-0.00638698,0.00004619,-0.00097785,-0.00023203,0.0 0020102,-0.00017083,-0.00011636,-0.00011069,0.00027425,0.00016249,-0.0 0001152,0.00030602,0.00004192,-0.00002694,-0.00006507,0.00004057,0.000 00621,0.00000656,-0.00001281,-0.00000090,0.00000947,0.00000322,0.00000 026,0.00000179,0.00000506,-0.00000356,0.00000070,0.00000221,0.00000594 ,0.00000343,-0.00000425,0.00000329,0.00000473,-0.00000907,0.00002226,0 .00019898,0.00028788,-0.00004103,0.00007350,-0.00001410,0.00103777,0.0 0153942,-0.00080244,0.00004018,-0.00013852,0.00013464,-0.04184395,-0.0 7889608,0.08144650,-0.11413133,0.10560183,0.04786621,-0.00209022,-0.00 061845,-0.00127314,0.00022142,-0.00034402,-0.00010096,0.00022842,0.000 08388,0.00017272,-0.00024462,-0.00037261,0.00032211,0.00157275,0.00012 338,-0.00077781,0.00001596,0.00007889,0.00001507,0.00007590,-0.0000195 7,0.00006737,0.00002546,-0.00001831,0.00000860,-0.00001028,0.00004884, 0.00006259,-0.00026956,0.00008625,0.00031495,0.00047021,0.00061482,0.0 0051193,-0.00035866,-0.00051418,0.00004157,0.00029679,0.00014181,-0.00 030981,0.00003619,0.00017719,-0.00006273,-0.00003130,-0.00010777,0.000 05211,0.00001361,0.00000950,-0.00000251,0.00000022,0.00001261,-0.00000 368,-0.00000659,-0.00000866,-0.00000021,-0.00000376,-0.00000272,0.0000 0457,0.00000498,0.00001343,-0.00001711,0.00000413,0.00001277,-0.000004 90,-0.00020288,-0.00065660,-0.00021514,0.00002607,0.00000922,-0.000025 91,0.00006595,-0.00013044,-0.00001525,0.00016349,0.00002652,0.00011364 ,0.00773974,-0.01144077,-0.00636359,0.11993443,0.10562793,-0.21079613, -0.07322561,-0.00058002,-0.00135942,0.00038941,-0.00054659,0.00088625, 0.00028035,-0.00013687,-0.00036515,-0.00019148,0.00054002,0.00068750,0 .00059857,0.00010456,0.00118736,-0.00130364,-0.00003163,0.00003552,0.0 0017652,-0.00002276,0.00004890,-0.00002089,-0.00003008,0.00002777,-0.0 0000020,-0.00001515,0.00006132,0.00006158,-0.00018642,-0.00017303,-0.0 0075996,-0.00057546,-0.00113018,0.00071518,0.00010505,-0.00001833,0.00 014538,-0.00011156,-0.00000920,0.00011921,-0.00001953,0.00002948,-0.00 000732,-0.00000537,-0.00001804,-0.00000499,0.00000165,0.00000091,-0.00 000114,0.00000004,0.00000066,0.00000006,0.00000054,-0.00000068,0.00000 092,-0.00000185,0.00000015,-0.00000034,0.00000175,0.00000308,-0.000000 83,0.00000050,0.00000032,-0.00000071,-0.00031793,-0.00044329,0.0010524 9,0.00000552,0.00007552,-0.00004685,0.00010990,0.00007401,-0.00005285, -0.00003139,-0.00007247,0.00008911,0.01388238,-0.01986883,-0.00956162, -0.11644705,0.22939663,0.04571074,-0.07079943,-0.08125275,0.01658109,- 0.02670407,-0.00556784,0.00034599,0.00168974,0.00199261,-0.00003789,-0 .00068229,0.00014729,0.00208208,0.00085678,-0.00061765,-0.00017270,-0. 00375046,-0.00809373,-0.00024144,-0.00015078,0.00013778,-0.00049492,-0 .00040092,-0.00023710,-0.00006458,0.00009927,0.00001191,-0.00001163,0. 00011740,0.00013480,-0.00032429,0.00028117,0.00070679,0.00015806,0.000 08020,-0.00031181,0.00018237,0.00078784,-0.00022644,-0.00027247,-0.000 23057,0.00038188,-0.00004687,-0.00028628,0.00003065,0.00005099,0.00014 027,-0.00005195,-0.00000441,-0.00000967,0.00001560,-0.00000146,-0.0000 1523,-0.00000023,0.00000149,0.00000329,-0.00000612,0.00000243,0.000005 33,-0.00000428,-0.00000694,-0.00001824,0.00001211,-0.00000957,-0.00001 617,0.00001112,0.00039729,0.00065127,0.00005874,-0.00014599,0.00016288 ,-0.00030648,-0.00019544,0.00001951,0.00005004,-0.00013102,0.00001052, 0.00000531,-0.00646319,0.00818612,0.00365819,-0.05197685,0.07968805,0. 08531506,-0.27975776,-0.00762146,-0.08490871,-0.00163789,0.00030643,0. 00163552,0.00109812,-0.00032617,-0.00067771,0.00043525,0.00088469,0.00 023357,-0.00009662,-0.00025570,-0.00002495,0.00098684,-0.00038504,-0.0 0006714,0.00001678,0.00008188,-0.00000036,0.00003761,-0.00000024,-0.00 001925,0.00001139,0.00002129,0.00005438,-0.00004560,-0.00023013,-0.000 21798,-0.00015979,-0.00039800,0.00015700,0.00004014,0.00014701,-0.0001 4257,0.00004856,-0.00001222,0.00000080,0.00000192,0.00001564,-0.000003 90,0.00001169,0.00002890,0.00001705,-0.00001166,0.00000264,-0.00000544 ,-0.00000539,0.00000052,-0.00000634,0.00000043,0.00000011,0.00000135,0 .00000110,0.00000316,0.00000396,0.00000296,-0.00000189,0.00000005,0.00 000092,-0.00000007,0.00000505,0.00000392,0.00000054,-0.00000407,-0.000 13988,0.00014680,0.00000296,0.00007518,-0.00007300,0.00012396,0.000247 93,0.00001983,0.00001545,0.00060122,-0.00001591,0.00025021,-0.01181941 ,0.00040394,-0.00411143,-0.01354652,-0.00132021,-0.00491086,0.30359854 ,-0.00774767,-0.04747525,-0.00190959,0.00029958,-0.00237934,-0.0005276 6,0.00006296,0.00171848,-0.00033316,0.00015605,0.00009248,0.00016890,- 0.00028046,-0.00024931,0.00006558,0.00019264,-0.00006170,0.00045329,0. 00006711,0.00013110,-0.00007262,0.00000729,0.00008469,-0.00006683,0.00 002320,0.00002119,0.00003099,-0.00002893,-0.00000283,-0.00003146,0.000 07645,0.00005369,0.00018389,0.00013060,0.00009852,0.00015379,-0.000153 62,-0.00014958,0.00001934,0.00006249,0.00004354,-0.00003581,0.00000405 ,0.00007857,-0.00002768,-0.00000682,-0.00005304,0.00002625,0.00000633, 0.00000306,0.00000204,-0.00000002,0.00000570,-0.00000229,-0.00000175,- 0.00000533,-0.00000107,-0.00000369,-0.00000023,0.00000120,-0.00000028, 0.00000499,-0.00000803,0.00000009,0.00000312,0.00000140,0.00014980,-0. 00020591,-0.00007135,-0.00009811,0.00007986,-0.00013580,-0.00005779,-0 .00000143,-0.00009997,-0.00007384,0.00004641,0.00036098,-0.02500252,0. 00035094,-0.01046735,0.02364024,0.00173936,0.01028447,0.00857663,0.046 02826,-0.08110570,-0.00216142,-0.07878045,-0.03160995,-0.00086506,-0.0 0655293,-0.00278322,-0.00237961,-0.00815192,-0.00093915,0.00178081,-0. 00012736,-0.00044959,-0.00005634,0.00022819,0.00124492,0.00117041,0.00 162740,0.00004815,0.00000451,0.00004352,0.00012974,0.00000605,0.000081 65,0.00000071,-0.00024976,-0.00029448,-0.00002620,-0.00035340,-0.00046 662,-0.00011806,-0.00019064,0.00116042,0.00010011,0.00015691,0.0000500 0,-0.00000786,0.00017726,0.00001713,0.00001465,-0.00007514,0.00000002, -0.00000319,-0.00012439,-0.00000707,0.00000434,0.00005042,-0.00002539, -0.00000119,-0.00000293,0.00000598,-0.00000055,-0.00000549,-0.00000023 ,0.00000018,0.00000163,-0.00000130,0.00000282,0.00000010,-0.00000242,- 0.00000161,-0.00000482,0.00000563,-0.00000074,-0.00000328,0.00000395,- 0.00007285,0.00012175,-0.00004381,0.00004023,-0.00019135,0.00000648,0. 00025182,-0.00026959,0.00032642,0.00071457,0.00042033,-0.00049108,0.01 037202,-0.00085708,0.00346273,0.01159616,0.00186159,0.00400651,0.09259 942,0.00203854,0.08391903\\-0.00000123,0.00000127,0.00000157,-0.000005 61,0.00000142,0.00000298,0.00000492,-0.00000288,-0.00000435,-0.0000006 5,0.00000716,0.00000587,0.00000738,0.00000013,0.00000168,-0.00000303,- 0.00000468,-0.00000432,-0.00000004,-0.00000061,0.00000042,0.,-0.000000 23,0.00000087,0.00000076,-0.00000017,-0.00000034,0.00000031,-0.0000002 1,-0.00000106,0.00000201,0.00000031,-0.00000280,-0.00000041,0.00000164 ,-0.00000165,-0.00000632,0.00001177,0.00000867,0.00000348,-0.00000147, -0.00000460,0.00000108,-0.00001264,-0.00000211,0.00000211,0.00000467,- 0.00000389,-0.00000089,-0.00000158,0.00000092,-0.00000010,-0.00000027, -0.00000051,-0.00000048,0.00000037,0.,-0.00000007,-0.00000010,-0.00000 051,-0.00000002,-0.00000107,0.00000023,-0.00000138,-0.00000094,0.00000 077,-0.00000113,-0.00000063,0.00000104,-0.00000029,-0.00000088,0.00000 129,0.00000143,0.00000026,0.00000011,-0.00000158,-0.00000072,-0.000000 36,-0.00000015,-0.00000008,0.00000037,0.00000004,0.00000009,0.00000045 ,-0.00000015,0.00000005,-0.00000074\\\@ The archive entry for this job was punched. THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 2 hours 26 minutes 12.6 seconds. Elapsed time: 0 days 0 hours 9 minutes 11.3 seconds. File lengths (MBytes): RWF= 476 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 14:34:00 2026.